| ## |
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 |
|
H |
186 |
51 |
14120 |
◊ |
B |
x,y,z |
1_555 |
175 |
50 |
15011 |
1657.8 |
-16.5 |
0.129 |
18 |
9 |
0 |
0.264 |
2 |
|
G |
184 |
52 |
14147 |
◊ |
A |
x,y,z |
1_555 |
180 |
49 |
14972 |
1654.9 |
-15.6 |
0.144 |
18 |
10 |
0 |
0.264 |
3 |
|
E |
188 |
52 |
14004 |
◊ |
C |
x,y,z |
1_555 |
173 |
48 |
14961 |
1652.7 |
-15.8 |
0.156 |
19 |
11 |
0 |
0.264 |
4 |
|
F |
189 |
52 |
14135 |
◊ |
D |
x,y,z |
1_555 |
175 |
48 |
14883 |
1652.5 |
-16.1 |
0.145 |
16 |
7 |
0 |
0.264 |
| Average: |
1654.5 |
-16.0 |
0.143 |
18 |
9 |
0 |
0.264 |
| 2 |
5 |
|
B |
110 |
30 |
15011 |
◊ |
C |
x-1,y,z |
1_455 |
105 |
28 |
14961 |
946.8 |
-8.1 |
0.303 |
5 |
5 |
0 |
0.000 |
6 |
|
A |
109 |
29 |
14972 |
◊ |
D |
x-1,y,z |
1_455 |
107 |
28 |
14883 |
942.2 |
-9.0 |
0.246 |
4 |
4 |
0 |
0.000 |
| Average: |
944.5 |
-8.6 |
0.274 |
5 |
5 |
0 |
0.000 |
| 3 |
7 |
|
[NAD]F:1250 |
44 |
1 |
855 |
f |
F |
x,y,z |
1_555 |
84 |
38 |
14135 |
624.7 |
-7.2 |
0.337 |
13 |
0 |
0 |
0.221 |
8 |
|
[NAD]E:1250 |
44 |
1 |
855 |
f |
E |
x,y,z |
1_555 |
85 |
38 |
14004 |
614.4 |
-7.0 |
0.383 |
12 |
0 |
0 |
0.221 |
9 |
|
[NAD]H:1250 |
44 |
1 |
854 |
f |
H |
x,y,z |
1_555 |
74 |
36 |
14120 |
610.0 |
-7.4 |
0.290 |
12 |
0 |
0 |
0.221 |
10 |
|
[NAD]G:1250 |
44 |
1 |
853 |
f |
G |
x,y,z |
1_555 |
79 |
38 |
14147 |
605.5 |
-6.3 |
0.384 |
14 |
0 |
0 |
0.221 |
| Average: |
613.7 |
-7.0 |
0.348 |
13 |
0 |
0 |
0.221 |
| 4 |
11 |
|
F |
62 |
16 |
14135 |
◊ |
A |
x,y,z |
1_555 |
61 |
16 |
14972 |
532.1 |
-3.4 |
0.445 |
2 |
0 |
0 |
0.043 |
12 |
|
E |
61 |
16 |
14004 |
◊ |
B |
x,y,z |
1_555 |
61 |
17 |
15011 |
530.5 |
-3.6 |
0.439 |
4 |
0 |
0 |
0.043 |
13 |
|
H |
61 |
16 |
14120 |
◊ |
C |
x,y,z |
1_555 |
63 |
17 |
14961 |
529.5 |
-2.4 |
0.525 |
5 |
0 |
0 |
0.043 |
14 |
|
G |
65 |
16 |
14147 |
◊ |
D |
x,y,z |
1_555 |
63 |
17 |
14883 |
522.2 |
-3.4 |
0.445 |
4 |
0 |
0 |
0.043 |
| Average: |
528.6 |
-3.2 |
0.464 |
4 |
0 |
0 |
0.043 |
| 5 |
15 |
|
C |
50 |
17 |
14961 |
◊ |
B |
x,y,z |
1_555 |
48 |
15 |
15011 |
439.8 |
-2.6 |
0.470 |
4 |
7 |
0 |
0.041 |
16 |
|
D |
49 |
14 |
14883 |
◊ |
A |
x,y,z |
1_555 |
46 |
13 |
14972 |
420.6 |
-1.6 |
0.557 |
3 |
5 |
0 |
0.041 |
17 |
|
G |
45 |
14 |
14147 |
◊ |
F |
x,y,z |
1_555 |
47 |
14 |
14135 |
406.7 |
-0.6 |
0.605 |
5 |
8 |
0 |
0.041 |
18 |
|
H |
45 |
12 |
14120 |
◊ |
E |
x,y,z |
1_555 |
47 |
14 |
14004 |
391.6 |
-2.6 |
0.453 |
2 |
4 |
0 |
0.041 |
| Average: |
414.7 |
-1.9 |
0.521 |
4 |
6 |
0 |
0.041 |
| 6 |
19 |
|
B |
41 |
15 |
15011 |
◊ |
A |
x,y,z |
1_555 |
42 |
15 |
14972 |
430.0 |
1.3 |
0.776 |
10 |
0 |
0 |
0.000 |
20 |
|
D |
37 |
13 |
14883 |
◊ |
C |
x,y,z |
1_555 |
41 |
14 |
14961 |
412.7 |
-0.1 |
0.670 |
8 |
0 |
0 |
0.000 |
| Average: |
421.3 |
0.6 |
0.723 |
9 |
0 |
0 |
0.000 |
| 7 |
21 |
|
H |
34 |
16 |
14120 |
◊ |
G |
x,y,z-1 |
1_554 |
36 |
18 |
14147 |
301.6 |
-3.5 |
0.283 |
2 |
0 |
0 |
0.000 |
| 8 |
22 |
|
E |
38 |
15 |
14004 |
◊ |
G |
x,y-1,z-1 |
1_544 |
29 |
12 |
14147 |
293.8 |
4.6 |
0.945 |
6 |
4 |
0 |
0.000 |
23 |
|
H |
19 |
7 |
14120 |
◊ |
F |
x,y-1,z-1 |
1_544 |
26 |
11 |
14135 |
200.7 |
3.4 |
0.908 |
6 |
4 |
0 |
0.000 |
| Average: |
247.3 |
4.0 |
0.926 |
6 |
4 |
0 |
0.000 |
| 9 |
24 |
|
E |
31 |
9 |
14004 |
◊ |
C |
x,y-1,z |
1_545 |
28 |
9 |
14961 |
266.5 |
1.7 |
0.788 |
3 |
2 |
0 |
0.000 |
25 |
|
D |
29 |
9 |
14883 |
◊ |
F |
x,y-1,z |
1_545 |
31 |
9 |
14135 |
259.2 |
2.5 |
0.843 |
3 |
3 |
0 |
0.000 |
| Average: |
262.8 |
2.1 |
0.816 |
3 |
3 |
0 |
0.000 |
| 10 |
26 |
|
H |
31 |
7 |
14120 |
◊ |
G |
x,y-1,z-1 |
1_544 |
31 |
6 |
14147 |
258.7 |
1.9 |
0.793 |
3 |
0 |
0 |
0.000 |
| 11 |
27 |
|
B |
20 |
8 |
15011 |
◊ |
A |
x,y-1,z |
1_545 |
20 |
8 |
14972 |
189.7 |
-3.4 |
0.175 |
0 |
0 |
0 |
0.000 |
| 12 |
28 |
|
[ISP]B:600 |
4 |
1 |
196 |
◊ |
B |
x,y,z |
1_555 |
25 |
10 |
15011 |
125.6 |
1.5 |
0.386 |
1 |
0 |
0 |
0.000 |
29 |
|
[ISP]D:600 |
4 |
1 |
197 |
◊ |
D |
x,y,z |
1_555 |
24 |
10 |
14883 |
124.5 |
1.4 |
0.381 |
1 |
0 |
0 |
0.000 |
30 |
|
[ISP]A:600 |
4 |
1 |
195 |
◊ |
A |
x,y,z |
1_555 |
23 |
10 |
14972 |
124.5 |
1.5 |
0.369 |
1 |
0 |
0 |
0.000 |
31 |
|
[ISP]C:600 |
4 |
1 |
195 |
◊ |
C |
x,y,z |
1_555 |
22 |
9 |
14961 |
123.4 |
1.4 |
0.372 |
1 |
0 |
0 |
0.000 |
| Average: |
124.5 |
1.5 |
0.377 |
1 |
0 |
0 |
0.000 |
| 13 |
32 |
|
[SO4]C:701 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
18 |
7 |
14961 |
113.1 |
-15.8 |
0.767 |
5 |
0 |
0 |
0.184 |
33 |
|
[SO4]B:701 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
18 |
7 |
15011 |
109.9 |
-15.6 |
0.864 |
5 |
0 |
0 |
0.184 |
| Average: |
111.5 |
-15.7 |
0.815 |
5 |
0 |
0 |
0.184 |
| 14 |
34 |
|
[SO4]A:701 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
14972 |
111.7 |
-17.2 |
0.562 |
3 |
0 |
0 |
0.165 |
| 15 |
35 |
|
[SO4]D:701 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
18 |
7 |
14883 |
111.2 |
-15.8 |
0.863 |
4 |
0 |
0 |
0.182 |
| 16 |
36 |
|
[SO4]H:703 |
5 |
1 |
185 |
f |
G |
x,y-1,z-1 |
1_544 |
15 |
7 |
14147 |
88.4 |
-12.4 |
0.840 |
4 |
0 |
0 |
0.126 |
| 17 |
37 |
|
H |
14 |
6 |
14120 |
f |
[SO4]G:703 |
x,y-1,z-1 |
1_544 |
5 |
1 |
185 |
86.1 |
-12.3 |
0.852 |
4 |
0 |
0 |
0.124 |
| 18 |
38 |
|
[SO4]E:702 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
9 |
5 |
14004 |
75.8 |
-12.1 |
0.492 |
2 |
0 |
0 |
0.133 |
39 |
|
[SO4]F:702 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
9 |
5 |
14135 |
72.2 |
-11.4 |
0.541 |
2 |
0 |
0 |
0.133 |
| Average: |
74.0 |
-11.8 |
0.516 |
2 |
0 |
0 |
0.133 |
| 19 |
40 |
|
[SO4]H:702 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
10 |
5 |
14120 |
74.4 |
-11.7 |
0.293 |
2 |
0 |
0 |
0.221 |
41 |
|
[SO4]B:702 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
15011 |
72.9 |
-11.2 |
0.397 |
3 |
0 |
0 |
0.221 |
| Average: |
73.6 |
-11.5 |
0.345 |
3 |
0 |
0 |
0.221 |
| 20 |
42 |
|
[SO4]C:702 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
9 |
5 |
14961 |
73.5 |
-11.5 |
0.291 |
2 |
0 |
0 |
0.126 |
43 |
|
[SO4]D:702 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
9 |
5 |
14883 |
72.5 |
-11.2 |
0.319 |
2 |
0 |
0 |
0.126 |
| Average: |
73.0 |
-11.3 |
0.305 |
2 |
0 |
0 |
0.126 |
| 21 |
44 |
|
[SO4]G:702 |
5 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
10 |
5 |
14147 |
71.9 |
-11.4 |
0.301 |
3 |
0 |
0 |
0.113 |
| 22 |
45 |
|
[SO4]A:702 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
14972 |
71.5 |
-11.2 |
0.349 |
2 |
0 |
0 |
0.108 |
| 23 |
46 |
|
[SO4]E:702 |
5 |
1 |
185 |
◊ |
G |
x,y-1,z-1 |
1_544 |
9 |
3 |
14147 |
65.1 |
-7.7 |
0.819 |
3 |
0 |
0 |
0.079 |
47 |
|
H |
5 |
2 |
14120 |
◊ |
[SO4]F:702 |
x,y-1,z-1 |
1_544 |
4 |
1 |
185 |
55.8 |
-6.9 |
0.709 |
1 |
0 |
0 |
0.079 |
| Average: |
60.5 |
-7.3 |
0.764 |
2 |
0 |
0 |
0.079 |
| 24 |
48 |
|
[SO4]G:703 |
5 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
7 |
3 |
14147 |
63.6 |
-6.4 |
0.958 |
2 |
0 |
0 |
0.056 |
| 25 |
49 |
|
E |
5 |
2 |
14004 |
◊ |
A |
x,y-1,z |
1_545 |
6 |
1 |
14972 |
60.8 |
-0.6 |
0.334 |
0 |
0 |
0 |
0.000 |
50 |
|
B |
6 |
1 |
15011 |
◊ |
F |
x,y-1,z |
1_545 |
5 |
2 |
14135 |
60.6 |
-0.6 |
0.323 |
0 |
0 |
0 |
0.000 |
| Average: |
60.7 |
-0.6 |
0.328 |
0 |
0 |
0 |
0.000 |
| 26 |
51 |
|
[SO4]H:703 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
14120 |
54.4 |
-5.7 |
0.943 |
3 |
0 |
0 |
0.054 |
| 27 |
52 |
|
A |
6 |
3 |
14972 |
◊ |
C |
x-1,y,z |
1_455 |
9 |
4 |
14961 |
52.2 |
1.6 |
0.869 |
0 |
0 |
0 |
0.000 |
53 |
|
B |
5 |
2 |
15011 |
◊ |
D |
x-1,y,z |
1_455 |
5 |
3 |
14883 |
17.0 |
0.4 |
0.757 |
0 |
0 |
0 |
0.000 |
| Average: |
34.6 |
1.0 |
0.813 |
0 |
0 |
0 |
0.000 |
| 28 |
54 |
|
A |
2 |
1 |
14972 |
◊ |
F |
x-1,y,z |
1_455 |
3 |
1 |
14135 |
31.5 |
0.9 |
0.898 |
1 |
1 |
0 |
0.000 |
55 |
|
B |
2 |
1 |
15011 |
◊ |
E |
x-1,y,z |
1_455 |
3 |
1 |
14004 |
30.7 |
0.9 |
0.904 |
1 |
1 |
0 |
0.000 |
56 |
|
G |
3 |
1 |
14147 |
◊ |
D |
x-1,y,z |
1_455 |
2 |
1 |
14883 |
30.4 |
0.9 |
0.897 |
1 |
1 |
0 |
0.000 |
57 |
|
H |
3 |
1 |
14120 |
◊ |
C |
x-1,y,z |
1_455 |
2 |
1 |
14961 |
29.8 |
0.8 |
0.891 |
1 |
1 |
0 |
0.000 |
| Average: |
30.6 |
0.9 |
0.898 |
1 |
1 |
0 |
0.000 |
| 29 |
58 |
|
G |
4 |
3 |
14147 |
◊ |
F |
x-1,y,z |
1_455 |
4 |
3 |
14135 |
31.3 |
0.3 |
0.737 |
0 |
0 |
0 |
0.000 |
59 |
|
H |
3 |
2 |
14120 |
◊ |
E |
x-1,y,z |
1_455 |
4 |
3 |
14004 |
25.2 |
0.3 |
0.746 |
0 |
0 |
0 |
0.000 |
| Average: |
28.3 |
0.3 |
0.741 |
0 |
0 |
0 |
0.000 |
| 30 |
60 |
|
[NAD]E:1250 |
2 |
1 |
855 |
◊ |
C |
x,y,z |
1_555 |
2 |
2 |
14961 |
28.7 |
-0.0 |
0.303 |
0 |
0 |
0 |
0.000 |
61 |
|
[NAD]G:1250 |
1 |
1 |
853 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
14972 |
27.7 |
-0.0 |
0.388 |
0 |
0 |
0 |
0.000 |
62 |
|
[NAD]F:1250 |
2 |
1 |
855 |
◊ |
D |
x,y,z |
1_555 |
2 |
2 |
14883 |
27.1 |
-0.0 |
0.302 |
0 |
0 |
0 |
0.000 |
63 |
|
[NAD]H:1250 |
4 |
1 |
854 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
15011 |
22.8 |
-0.0 |
0.237 |
0 |
0 |
0 |
0.000 |
| Average: |
26.6 |
-0.0 |
0.308 |
0 |
0 |
0 |
0.000 |
| 31 |
64 |
|
[NAD]H:1250 |
3 |
1 |
854 |
f |
[ZN]H:500 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.9 |
-12.3 |
0.000 |
0 |
0 |
0 |
0.206 |
65 |
|
[NAD]G:1250 |
3 |
1 |
853 |
f |
[ZN]G:500 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.5 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.206 |
66 |
|
[NAD]F:1250 |
3 |
1 |
855 |
f |
[ZN]F:500 |
x,y,z |
1_555 |
1 |
1 |
98 |
25.9 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.206 |
67 |
|
[NAD]E:1250 |
3 |
1 |
855 |
f |
[ZN]E:500 |
x,y,z |
1_555 |
1 |
1 |
98 |
25.4 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.206 |
| Average: |
26.2 |
-11.9 |
0.000 |
0 |
0 |
0 |
0.206 |
| 32 |
68 |
|
[SO4]H:702 |
3 |
1 |
184 |
◊ |
F |
x,y-1,z-1 |
1_544 |
5 |
3 |
14135 |
26.1 |
-3.4 |
0.677 |
0 |
0 |
0 |
0.030 |
69 |
|
E |
4 |
2 |
14004 |
◊ |
[SO4]G:702 |
x,y-1,z-1 |
1_544 |
1 |
1 |
184 |
22.6 |
-3.2 |
0.514 |
0 |
0 |
0 |
0.030 |
| Average: |
24.4 |
-3.3 |
0.595 |
0 |
0 |
0 |
0.030 |
| 33 |
70 |
|
[ISP]B:600 |
3 |
1 |
196 |
f |
[ZN]B:500 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.3 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.116 |
71 |
|
[ISP]D:600 |
2 |
1 |
197 |
f |
[ZN]D:500 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.6 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.116 |
72 |
|
[ISP]A:600 |
2 |
1 |
195 |
f |
[ZN]A:500 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.2 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.116 |
73 |
|
[ISP]C:600 |
2 |
1 |
195 |
f |
[ZN]C:500 |
x,y,z |
1_555 |
1 |
1 |
98 |
14.2 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.116 |
| Average: |
15.3 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.116 |
| 34 |
74 |
|
[SO4]H:702 |
2 |
1 |
184 |
◊ |
[SO4]F:702 |
x,y-1,z-1 |
1_544 |
1 |
1 |
185 |
15.1 |
-3.6 |
0.876 |
0 |
0 |
0 |
0.031 |
75 |
|
[SO4]E:702 |
1 |
1 |
185 |
◊ |
[SO4]G:702 |
x,y-1,z-1 |
1_544 |
2 |
1 |
184 |
12.8 |
-3.0 |
0.876 |
0 |
0 |
0 |
0.031 |
| Average: |
13.9 |
-3.3 |
0.876 |
0 |
0 |
0 |
0.031 |
| 35 |
76 |
|
[ISP]D:600 |
1 |
1 |
197 |
f |
F |
x,y,z |
1_555 |
1 |
1 |
14135 |
5.5 |
0.1 |
0.272 |
0 |
0 |
0 |
0.000 |
77 |
|
[ISP]C:600 |
1 |
1 |
195 |
f |
E |
x,y,z |
1_555 |
1 |
1 |
14004 |
4.5 |
0.1 |
0.289 |
0 |
0 |
0 |
0.000 |
| Average: |
5.0 |
0.1 |
0.281 |
0 |
0 |
0 |
0.000 |
| 36 |
78 |
|
[ISP]A:600 |
1 |
1 |
195 |
f |
G |
x,y,z |
1_555 |
1 |
1 |
14147 |
3.0 |
0.1 |
0.311 |
0 |
0 |
0 |
0.000 |
79 |
|
[ISP]B:600 |
1 |
1 |
196 |
f |
H |
x,y,z |
1_555 |
1 |
1 |
14120 |
1.9 |
0.0 |
0.329 |
0 |
0 |
0 |
0.000 |
| Average: |
2.5 |
0.0 |
0.320 |
0 |
0 |
0 |
0.000 |
|