| ## |
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 |
247 |
71 |
19790 |
◊ |
C |
x,y,z |
1_555 |
244 |
73 |
19842 |
2451.7 |
-22.5 |
0.050 |
38 |
10 |
0 |
0.170 |
2 |
|
B |
240 |
71 |
19756 |
◊ |
A |
x,y,z |
1_555 |
240 |
71 |
19823 |
2436.9 |
-23.1 |
0.033 |
38 |
11 |
0 |
0.170 |
| Average: |
2444.3 |
-22.8 |
0.041 |
38 |
11 |
0 |
0.170 |
| 2 |
3 |
|
C |
121 |
28 |
19842 |
◊ |
A |
x,y,z |
1_555 |
125 |
29 |
19823 |
1161.4 |
-2.6 |
0.574 |
11 |
11 |
0 |
0.047 |
4 |
|
D |
122 |
28 |
19790 |
◊ |
B |
x,y,z |
1_555 |
121 |
29 |
19756 |
1160.1 |
-3.1 |
0.548 |
12 |
11 |
0 |
0.047 |
| Average: |
1160.8 |
-2.8 |
0.561 |
12 |
11 |
0 |
0.047 |
| 3 |
5 |
|
C |
113 |
34 |
19842 |
◊ |
B |
x,y,z |
1_555 |
119 |
36 |
19756 |
1040.2 |
-5.5 |
0.383 |
11 |
0 |
0 |
0.036 |
6 |
|
D |
117 |
34 |
19790 |
◊ |
A |
x,y,z |
1_555 |
113 |
34 |
19823 |
1035.7 |
-6.0 |
0.336 |
12 |
0 |
0 |
0.036 |
| Average: |
1038.0 |
-5.8 |
0.359 |
12 |
0 |
0 |
0.036 |
| 4 |
7 |
|
[NAP]C:903 |
46 |
1 |
917 |
f |
C |
x,y,z |
1_555 |
86 |
34 |
19842 |
592.1 |
-5.0 |
0.351 |
11 |
0 |
0 |
0.102 |
8 |
|
[NAP]A:903 |
46 |
1 |
919 |
f |
A |
x,y,z |
1_555 |
86 |
33 |
19823 |
590.7 |
-5.0 |
0.321 |
11 |
0 |
0 |
0.102 |
9 |
|
[NAP]D:903 |
46 |
1 |
921 |
f |
D |
x,y,z |
1_555 |
85 |
33 |
19790 |
588.9 |
-5.2 |
0.324 |
11 |
0 |
0 |
0.102 |
10 |
|
[NAP]B:903 |
46 |
1 |
912 |
f |
B |
x,y,z |
1_555 |
80 |
33 |
19756 |
585.3 |
-5.2 |
0.300 |
11 |
0 |
0 |
0.102 |
| Average: |
589.3 |
-5.1 |
0.324 |
11 |
0 |
0 |
0.102 |
| 5 |
11 |
|
C |
51 |
16 |
19842 |
◊ |
C |
-x+1,y,-z+2 |
2_657 |
50 |
16 |
19842 |
505.1 |
-4.5 |
0.263 |
4 |
0 |
0 |
0.016 |
| 6 |
12 |
|
B |
62 |
15 |
19756 |
◊ |
D |
-x+1/2,y-1/2,-z+1 |
4_546 |
55 |
15 |
19790 |
501.7 |
-8.1 |
0.077 |
2 |
0 |
0 |
0.000 |
| 7 |
13 |
|
C |
38 |
8 |
19842 |
◊ |
A |
-x+1,y,-z+1 |
2_656 |
33 |
9 |
19823 |
299.8 |
-3.1 |
0.288 |
2 |
0 |
0 |
0.020 |
| 8 |
14 |
|
A |
21 |
8 |
19823 |
◊ |
C |
x,y,z-1 |
1_554 |
29 |
9 |
19842 |
176.8 |
-1.0 |
0.431 |
2 |
1 |
0 |
0.010 |
| 9 |
15 |
|
[GOL]D:4 |
6 |
1 |
219 |
f |
D |
x,y,z |
1_555 |
27 |
13 |
19790 |
147.9 |
-1.1 |
0.438 |
4 |
0 |
0 |
0.013 |
| 10 |
16 |
|
[GOL]B:2 |
6 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
25 |
13 |
19756 |
146.1 |
-1.0 |
0.442 |
3 |
0 |
0 |
0.011 |
| 11 |
17 |
|
[GOL]A:1 |
6 |
1 |
220 |
f |
A |
x,y,z |
1_555 |
23 |
13 |
19823 |
144.9 |
-1.0 |
0.481 |
5 |
0 |
0 |
0.017 |
| 12 |
18 |
|
[GOL]C:3 |
6 |
1 |
216 |
f |
C |
x,y,z |
1_555 |
24 |
13 |
19842 |
143.3 |
-1.0 |
0.468 |
4 |
0 |
0 |
0.014 |
| 13 |
19 |
|
[SO4]A:3024 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
19823 |
81.9 |
-10.6 |
0.915 |
4 |
0 |
0 |
0.064 |
| 14 |
20 |
|
[SO4]D:3027 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
19790 |
79.1 |
-10.3 |
0.891 |
3 |
0 |
0 |
0.054 |
| 15 |
21 |
|
[SO4]A:3015 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
19823 |
77.9 |
-11.0 |
0.698 |
2 |
0 |
0 |
0.061 |
| 16 |
22 |
|
[SO4]C:3013 |
5 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
13 |
7 |
19790 |
77.2 |
-11.1 |
0.582 |
1 |
0 |
0 |
0.048 |
| 17 |
23 |
|
[SO4]B:3025 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
19756 |
77.1 |
-10.2 |
0.856 |
3 |
0 |
0 |
0.054 |
| 18 |
24 |
|
[SO4]A:3014 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
14 |
7 |
19823 |
76.8 |
-11.1 |
0.596 |
1 |
0 |
0 |
0.044 |
| 19 |
25 |
|
[SO4]C:3026 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
19842 |
76.7 |
-9.7 |
0.923 |
4 |
0 |
0 |
0.059 |
| 20 |
26 |
|
[SO4]A:3014 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
19756 |
76.0 |
-11.1 |
0.628 |
1 |
0 |
0 |
0.054 |
| 21 |
27 |
|
[SO4]D:3016 |
5 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
12 |
6 |
19842 |
76.0 |
-10.8 |
0.614 |
1 |
0 |
0 |
0.047 |
| 22 |
28 |
|
[SO4]D:3016 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
19790 |
75.9 |
-11.0 |
0.702 |
2 |
0 |
0 |
0.055 |
| 23 |
29 |
|
[SO4]C:3013 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
19842 |
75.6 |
-10.7 |
0.731 |
2 |
0 |
0 |
0.060 |
| 24 |
30 |
|
[SO4]A:3015 |
5 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
13 |
6 |
19756 |
75.2 |
-10.9 |
0.589 |
1 |
0 |
0 |
0.043 |
| 25 |
31 |
|
[SO4]B:3019 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
8 |
3 |
19756 |
75.0 |
-9.0 |
0.961 |
4 |
0 |
0 |
0.050 |
| 26 |
32 |
|
[SO4]A:3021 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
19756 |
74.8 |
-7.0 |
0.964 |
2 |
0 |
0 |
0.037 |
| 27 |
33 |
|
[SO4]C:3017 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
19842 |
74.1 |
-8.9 |
0.967 |
4 |
0 |
0 |
0.055 |
| 28 |
34 |
|
[SO4]D:3020 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
8 |
3 |
19790 |
73.5 |
-8.7 |
0.962 |
4 |
0 |
0 |
0.049 |
| 29 |
35 |
|
[SO4]B:3022 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
19823 |
73.2 |
-7.1 |
0.955 |
2 |
0 |
0 |
0.041 |
| 30 |
36 |
|
[SO4]A:3018 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
19823 |
72.1 |
-8.6 |
0.966 |
4 |
0 |
0 |
0.053 |
| 31 |
37 |
|
[SO4]A:3002 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
9 |
3 |
19842 |
70.2 |
-8.8 |
0.866 |
1 |
0 |
0 |
0.048 |
| 32 |
38 |
|
[SO4]D:3003 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
10 |
3 |
19790 |
69.2 |
-9.2 |
0.815 |
1 |
0 |
0 |
0.045 |
| 33 |
39 |
|
[SO4]B:3004 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
19756 |
69.1 |
-8.9 |
0.857 |
1 |
0 |
0 |
0.043 |
| 34 |
40 |
|
[SO4]A:3001 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
19823 |
68.7 |
-8.9 |
0.834 |
1 |
0 |
0 |
0.048 |
| 35 |
41 |
|
[SO4]C:3023 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
8 |
4 |
19790 |
66.9 |
-6.3 |
0.958 |
3 |
0 |
0 |
0.035 |
| 36 |
42 |
|
[SO4]C:3028 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
9 |
3 |
19842 |
66.4 |
-7.2 |
0.956 |
4 |
0 |
0 |
0.046 |
| 37 |
43 |
|
[SO4]C:3007 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
19842 |
64.7 |
-8.0 |
0.877 |
2 |
0 |
0 |
0.046 |
| 38 |
44 |
|
[SO4]D:3008 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
8 |
3 |
19790 |
64.6 |
-8.0 |
0.872 |
2 |
0 |
0 |
0.046 |
45 |
|
[SO4]A:3006 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
19823 |
64.5 |
-7.9 |
0.861 |
2 |
0 |
0 |
0.046 |
| Average: |
64.6 |
-7.9 |
0.866 |
2 |
0 |
0 |
0.046 |
| 39 |
46 |
|
[SO4]B:3005 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
19756 |
64.3 |
-8.0 |
0.875 |
2 |
0 |
0 |
0.041 |
| 40 |
47 |
|
[SO4]A:3011 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
5 |
3 |
19823 |
61.0 |
-7.0 |
0.935 |
2 |
0 |
0 |
0.041 |
| 41 |
48 |
|
[SO4]C:3010 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
19842 |
59.3 |
-7.0 |
0.910 |
2 |
0 |
0 |
0.040 |
| 42 |
49 |
|
[SO4]C:3028 |
4 |
1 |
184 |
f |
A |
-x+1,y,-z+1 |
2_656 |
8 |
4 |
19823 |
56.7 |
-7.8 |
0.697 |
3 |
0 |
0 |
0.047 |
| 43 |
50 |
|
[SO4]B:3009 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
19756 |
54.2 |
-6.0 |
0.922 |
2 |
0 |
0 |
0.032 |
| 44 |
51 |
|
[SO4]D:3012 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
7 |
3 |
19790 |
52.0 |
-5.6 |
0.918 |
2 |
0 |
0 |
0.030 |
| 45 |
52 |
|
[NAP]D:903 |
5 |
1 |
921 |
f |
[MG]D:2004 |
x,y,z |
1_555 |
1 |
1 |
98 |
44.8 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.061 |
53 |
|
[NAP]B:903 |
5 |
1 |
912 |
f |
[MG]B:2002 |
x,y,z |
1_555 |
1 |
1 |
98 |
43.5 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.061 |
54 |
|
[NAP]C:903 |
5 |
1 |
917 |
f |
[MG]C:2003 |
x,y,z |
1_555 |
1 |
1 |
98 |
42.4 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.061 |
55 |
|
[NAP]A:903 |
5 |
1 |
919 |
f |
[MG]A:2001 |
x,y,z |
1_555 |
1 |
1 |
98 |
41.7 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.061 |
| Average: |
43.1 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.061 |
| 46 |
56 |
|
[SO4]C:3023 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
19842 |
43.7 |
-5.3 |
0.839 |
1 |
0 |
0 |
0.024 |
| 47 |
57 |
|
[SO4]B:3022 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
19756 |
43.4 |
-5.2 |
0.810 |
2 |
0 |
0 |
0.023 |
| 48 |
58 |
|
[SO4]A:3018 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
19842 |
43.3 |
-5.2 |
0.816 |
1 |
0 |
0 |
0.026 |
| 49 |
59 |
|
[SO4]C:3017 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
19823 |
42.0 |
-5.1 |
0.785 |
1 |
0 |
0 |
0.026 |
| 50 |
60 |
|
[SO4]B:3019 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
19790 |
41.7 |
-5.0 |
0.758 |
0 |
0 |
0 |
0.023 |
| 51 |
61 |
|
[SO4]A:3021 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
19823 |
41.6 |
-5.0 |
0.819 |
2 |
0 |
0 |
0.022 |
| 52 |
62 |
|
[SO4]D:3020 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
19756 |
40.6 |
-4.8 |
0.807 |
1 |
0 |
0 |
0.025 |
| 53 |
63 |
|
[SO4]A:3001 |
3 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
19842 |
40.0 |
-3.9 |
0.982 |
2 |
0 |
0 |
0.022 |
| 54 |
64 |
|
[SO4]A:3024 |
4 |
1 |
185 |
◊ |
C |
x,y,z-1 |
1_554 |
5 |
3 |
19842 |
39.8 |
-4.3 |
0.822 |
0 |
0 |
0 |
0.021 |
| 55 |
65 |
|
[SO4]D:3003 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
19756 |
39.7 |
-3.7 |
0.984 |
2 |
0 |
0 |
0.021 |
| 56 |
66 |
|
[SO4]B:3004 |
3 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
19790 |
39.5 |
-3.8 |
0.981 |
2 |
0 |
0 |
0.022 |
| 57 |
67 |
|
[SO4]A:3002 |
3 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
19823 |
38.3 |
-3.7 |
0.980 |
2 |
0 |
0 |
0.021 |
| 58 |
68 |
|
[MG]C:2003 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
19842 |
25.6 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.023 |
69 |
|
[MG]D:2004 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
4 |
2 |
19790 |
19.5 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.023 |
70 |
|
[MG]A:2001 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
4 |
2 |
19823 |
19.0 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.023 |
71 |
|
[MG]B:2002 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
4 |
2 |
19756 |
18.9 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.023 |
| Average: |
20.7 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.023 |
| 59 |
72 |
|
[SO4]A:3021 |
2 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
2 |
2 |
19790 |
25.4 |
-2.6 |
0.951 |
0 |
0 |
0 |
0.012 |
| 60 |
73 |
|
[SO4]B:3022 |
2 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
2 |
2 |
19842 |
24.8 |
-2.5 |
0.955 |
0 |
0 |
0 |
0.012 |
| 61 |
74 |
|
[SO4]C:3023 |
3 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
2 |
2 |
19756 |
23.0 |
-2.3 |
0.966 |
0 |
0 |
0 |
0.011 |
| 62 |
75 |
|
[SO4]C:3026 |
3 |
1 |
185 |
◊ |
A |
-x+1,y,-z+1 |
2_656 |
2 |
1 |
19823 |
19.9 |
-1.5 |
0.965 |
0 |
0 |
0 |
0.008 |
| 63 |
76 |
|
[SO4]B:3004 |
1 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
19823 |
13.4 |
-1.5 |
0.832 |
0 |
0 |
0 |
0.006 |
| 64 |
77 |
|
[SO4]A:3001 |
1 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
19756 |
12.5 |
-1.4 |
0.828 |
0 |
0 |
0 |
0.005 |
| 65 |
78 |
|
[SO4]D:3003 |
1 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
19842 |
12.3 |
-1.3 |
0.828 |
0 |
0 |
0 |
0.006 |
| 66 |
79 |
|
[SO4]A:3002 |
2 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
19790 |
12.0 |
-1.3 |
0.907 |
0 |
0 |
0 |
0.005 |
| 67 |
80 |
|
[SO4]A:3018 |
1 |
1 |
185 |
◊ |
[SO4]A:3002 |
x,y,z |
1_555 |
1 |
1 |
186 |
9.8 |
-2.4 |
0.800 |
0 |
0 |
0 |
0.011 |
| 68 |
81 |
|
[SO4]D:3003 |
1 |
1 |
185 |
◊ |
[SO4]B:3019 |
x,y,z |
1_555 |
1 |
1 |
184 |
8.8 |
-2.1 |
0.800 |
0 |
0 |
0 |
0.010 |
| 69 |
82 |
|
[SO4]C:3017 |
1 |
1 |
186 |
◊ |
[SO4]A:3001 |
x,y,z |
1_555 |
1 |
1 |
185 |
8.5 |
-2.0 |
0.800 |
0 |
0 |
0 |
0.009 |
| 70 |
83 |
|
[SO4]D:3020 |
1 |
1 |
185 |
◊ |
[SO4]B:3004 |
x,y,z |
1_555 |
1 |
1 |
184 |
8.3 |
-2.0 |
0.800 |
0 |
0 |
0 |
0.009 |
| 71 |
84 |
|
[SO4]D:3020 |
1 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
19823 |
4.7 |
-0.6 |
0.677 |
0 |
0 |
0 |
0.001 |
| 72 |
85 |
|
[GOL]B:2 |
1 |
1 |
216 |
f |
[NAP]B:903 |
x,y,z |
1_555 |
1 |
1 |
912 |
0.4 |
-0.0 |
0.521 |
0 |
0 |
0 |
0.000 |
|