| ## |
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 |
129 |
35 |
8170 |
◊ |
E |
x,y,z |
1_555 |
134 |
35 |
8177 |
1247.9 |
-24.4 |
0.014 |
14 |
10 |
0 |
0.385 |
2 |
|
G |
132 |
35 |
8176 |
◊ |
F |
x,y,z |
1_555 |
130 |
35 |
8167 |
1241.7 |
-25.2 |
0.010 |
13 |
10 |
0 |
0.385 |
3 |
|
K |
128 |
35 |
8193 |
◊ |
J |
x,y,z |
1_555 |
129 |
35 |
8168 |
1238.5 |
-25.1 |
0.010 |
12 |
10 |
0 |
0.385 |
4 |
|
D |
130 |
35 |
8172 |
◊ |
A |
x,y,z |
1_555 |
130 |
35 |
8166 |
1236.8 |
-24.2 |
0.013 |
12 |
10 |
0 |
0.385 |
5 |
|
L |
129 |
36 |
8159 |
◊ |
I |
x,y,z |
1_555 |
129 |
36 |
8165 |
1235.6 |
-24.1 |
0.013 |
14 |
10 |
0 |
0.385 |
6 |
|
C |
127 |
35 |
8165 |
◊ |
B |
x,y,z |
1_555 |
131 |
36 |
8165 |
1232.8 |
-25.0 |
0.009 |
13 |
10 |
0 |
0.385 |
| Average: |
1238.9 |
-24.7 |
0.012 |
13 |
10 |
0 |
0.385 |
| 2 |
7 |
|
H |
45 |
12 |
8170 |
◊ |
D |
x,y,z |
1_555 |
40 |
11 |
8172 |
370.5 |
-2.8 |
0.486 |
2 |
0 |
0 |
0.073 |
8 |
|
F |
44 |
12 |
8167 |
◊ |
C |
x,y,z |
1_555 |
40 |
11 |
8165 |
359.9 |
-2.6 |
0.499 |
2 |
0 |
0 |
0.073 |
9 |
|
K |
43 |
12 |
8193 |
◊ |
E |
x,y,z |
1_555 |
40 |
11 |
8177 |
358.1 |
-2.8 |
0.484 |
2 |
0 |
0 |
0.073 |
10 |
|
L |
45 |
12 |
8159 |
◊ |
H |
x,y,z |
1_555 |
40 |
11 |
8170 |
357.6 |
-2.7 |
0.503 |
3 |
0 |
0 |
0.073 |
11 |
|
J |
43 |
12 |
8168 |
◊ |
G |
x,y,z |
1_555 |
39 |
11 |
8176 |
355.9 |
-2.7 |
0.485 |
2 |
0 |
0 |
0.073 |
12 |
|
L |
42 |
12 |
8159 |
◊ |
D |
x,y,z |
1_555 |
43 |
12 |
8172 |
355.1 |
-2.8 |
0.491 |
2 |
0 |
0 |
0.073 |
13 |
|
I |
43 |
12 |
8165 |
◊ |
F |
x,y,z |
1_555 |
40 |
11 |
8167 |
354.3 |
-2.7 |
0.490 |
2 |
0 |
0 |
0.073 |
14 |
|
I |
41 |
11 |
8165 |
◊ |
C |
x,y,z |
1_555 |
43 |
12 |
8165 |
351.4 |
-2.8 |
0.488 |
2 |
0 |
0 |
0.073 |
15 |
|
E |
43 |
12 |
8177 |
◊ |
B |
x,y,z |
1_555 |
40 |
12 |
8165 |
347.6 |
-2.7 |
0.491 |
3 |
0 |
0 |
0.073 |
16 |
|
K |
40 |
11 |
8193 |
◊ |
B |
x,y,z |
1_555 |
43 |
12 |
8165 |
346.2 |
-2.7 |
0.495 |
2 |
0 |
0 |
0.073 |
17 |
|
G |
43 |
12 |
8176 |
◊ |
A |
x,y,z |
1_555 |
40 |
11 |
8166 |
344.1 |
-2.6 |
0.504 |
2 |
0 |
0 |
0.073 |
18 |
|
J |
40 |
11 |
8168 |
◊ |
A |
x,y,z |
1_555 |
43 |
12 |
8166 |
343.7 |
-2.6 |
0.504 |
2 |
0 |
0 |
0.073 |
| Average: |
353.7 |
-2.7 |
0.493 |
2 |
0 |
0 |
0.073 |
| 3 |
19 |
|
J |
35 |
10 |
8168 |
◊ |
B |
x,y,z |
1_555 |
50 |
12 |
8165 |
368.9 |
-2.1 |
0.546 |
3 |
1 |
0 |
0.073 |
20 |
|
F |
52 |
13 |
8167 |
◊ |
B |
x,y,z |
1_555 |
35 |
10 |
8165 |
366.7 |
-2.0 |
0.556 |
3 |
2 |
0 |
0.073 |
21 |
|
E |
51 |
13 |
8177 |
◊ |
C |
x,y,z |
1_555 |
36 |
11 |
8165 |
366.6 |
-2.1 |
0.558 |
3 |
2 |
0 |
0.073 |
22 |
|
H |
49 |
12 |
8170 |
◊ |
A |
x,y,z |
1_555 |
37 |
11 |
8166 |
364.1 |
-2.1 |
0.552 |
3 |
2 |
0 |
0.073 |
23 |
|
K |
35 |
11 |
8193 |
◊ |
A |
x,y,z |
1_555 |
50 |
12 |
8166 |
363.9 |
-2.3 |
0.534 |
3 |
1 |
0 |
0.073 |
24 |
|
I |
38 |
12 |
8165 |
◊ |
D |
x,y,z |
1_555 |
51 |
12 |
8172 |
363.1 |
-2.1 |
0.561 |
3 |
1 |
0 |
0.073 |
25 |
|
I |
51 |
12 |
8165 |
◊ |
G |
x,y,z |
1_555 |
36 |
11 |
8176 |
361.0 |
-2.2 |
0.544 |
3 |
1 |
0 |
0.073 |
26 |
|
K |
49 |
12 |
8193 |
◊ |
H |
x,y,z |
1_555 |
35 |
10 |
8170 |
356.4 |
-2.1 |
0.545 |
3 |
1 |
0 |
0.073 |
27 |
|
J |
49 |
12 |
8168 |
◊ |
F |
x,y,z |
1_555 |
34 |
9 |
8167 |
356.2 |
-2.1 |
0.542 |
3 |
1 |
0 |
0.073 |
28 |
|
L |
49 |
12 |
8159 |
◊ |
E |
x,y,z |
1_555 |
36 |
10 |
8177 |
356.1 |
-2.1 |
0.548 |
3 |
2 |
0 |
0.073 |
29 |
|
G |
49 |
12 |
8176 |
◊ |
D |
x,y,z |
1_555 |
35 |
10 |
8172 |
355.6 |
-2.1 |
0.550 |
3 |
1 |
0 |
0.073 |
30 |
|
L |
33 |
9 |
8159 |
◊ |
C |
x,y,z |
1_555 |
49 |
12 |
8165 |
352.6 |
-2.2 |
0.531 |
3 |
1 |
0 |
0.073 |
| Average: |
360.9 |
-2.1 |
0.547 |
3 |
1 |
0 |
0.073 |
| 4 |
31 |
|
[MPD]G:706 |
8 |
1 |
269 |
f |
G |
x,y,z |
1_555 |
33 |
11 |
8176 |
190.6 |
-12.6 |
0.561 |
2 |
0 |
0 |
0.325 |
32 |
|
[MPD]F:705 |
8 |
1 |
270 |
f |
F |
x,y,z |
1_555 |
32 |
11 |
8167 |
190.3 |
-12.6 |
0.556 |
2 |
0 |
0 |
0.325 |
33 |
|
[MPD]B:701 |
8 |
1 |
271 |
f |
B |
x,y,z |
1_555 |
33 |
11 |
8165 |
190.3 |
-12.6 |
0.562 |
2 |
0 |
0 |
0.325 |
34 |
|
[MPD]E:704 |
8 |
1 |
270 |
f |
E |
x,y,z |
1_555 |
32 |
11 |
8177 |
190.2 |
-12.6 |
0.562 |
2 |
0 |
0 |
0.325 |
35 |
|
[MPD]I:708 |
8 |
1 |
269 |
f |
I |
x,y,z |
1_555 |
31 |
11 |
8165 |
190.0 |
-12.6 |
0.550 |
2 |
0 |
0 |
0.325 |
36 |
|
[MPD]J:709 |
8 |
1 |
269 |
f |
J |
x,y,z |
1_555 |
33 |
11 |
8168 |
189.8 |
-12.6 |
0.567 |
2 |
0 |
0 |
0.325 |
37 |
|
[MPD]L:711 |
8 |
1 |
269 |
f |
L |
x,y,z |
1_555 |
34 |
11 |
8159 |
189.6 |
-12.5 |
0.572 |
2 |
0 |
0 |
0.325 |
38 |
|
[MPD]D:703 |
8 |
1 |
270 |
f |
D |
x,y,z |
1_555 |
32 |
11 |
8172 |
189.6 |
-12.6 |
0.559 |
2 |
0 |
0 |
0.325 |
39 |
|
[MPD]K:710 |
8 |
1 |
269 |
f |
K |
x,y,z |
1_555 |
32 |
11 |
8193 |
189.4 |
-12.6 |
0.561 |
2 |
0 |
0 |
0.325 |
40 |
|
[MPD]C:702 |
8 |
1 |
269 |
f |
C |
x,y,z |
1_555 |
31 |
11 |
8165 |
189.1 |
-12.6 |
0.553 |
2 |
0 |
0 |
0.325 |
41 |
|
[MPD]A:700 |
8 |
1 |
268 |
f |
A |
x,y,z |
1_555 |
33 |
11 |
8166 |
188.6 |
-12.5 |
0.565 |
2 |
0 |
0 |
0.325 |
42 |
|
[MPD]H:707 |
8 |
1 |
269 |
f |
H |
x,y,z |
1_555 |
33 |
11 |
8170 |
188.4 |
-12.5 |
0.568 |
2 |
0 |
0 |
0.325 |
| Average: |
189.7 |
-12.6 |
0.561 |
2 |
0 |
0 |
0.325 |
| 5 |
43 |
|
H |
17 |
6 |
8170 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
15 |
6 |
8172 |
122.8 |
1.0 |
0.781 |
2 |
0 |
0 |
0.000 |
44 |
|
C |
16 |
6 |
8165 |
◊ |
F |
-x,y-1/2,-z+1 |
2_546 |
17 |
6 |
8167 |
121.5 |
0.9 |
0.771 |
2 |
0 |
0 |
0.000 |
45 |
|
E |
10 |
4 |
8177 |
◊ |
A |
-x+1,y-1/2,-z |
2_645 |
10 |
3 |
8166 |
115.6 |
1.2 |
0.813 |
2 |
0 |
0 |
0.000 |
| Average: |
120.0 |
1.1 |
0.788 |
2 |
0 |
0 |
0.000 |
| 6 |
46 |
|
L |
14 |
5 |
8159 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
12 |
4 |
8176 |
116.9 |
1.0 |
0.636 |
1 |
0 |
0 |
0.000 |
| 7 |
47 |
|
C |
13 |
3 |
8165 |
◊ |
I |
-x+1,y-1/2,-z+1 |
2_646 |
11 |
4 |
8165 |
116.2 |
0.6 |
0.724 |
0 |
0 |
0 |
0.000 |
| 8 |
48 |
|
B |
10 |
3 |
8165 |
◊ |
G |
-x,y-1/2,-z+1 |
2_546 |
10 |
4 |
8176 |
113.8 |
1.2 |
0.813 |
2 |
0 |
0 |
0.000 |
| 9 |
49 |
|
L |
14 |
4 |
8159 |
◊ |
I |
-x+1,y-1/2,-z+1 |
2_646 |
14 |
3 |
8165 |
113.5 |
-0.8 |
0.538 |
0 |
0 |
0 |
0.000 |
| 10 |
50 |
|
J |
9 |
4 |
8168 |
◊ |
L |
x-1,y,z |
1_455 |
6 |
2 |
8159 |
57.9 |
0.5 |
0.736 |
1 |
0 |
0 |
0.000 |
| 11 |
51 |
|
[FE]D:801 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
8166 |
55.1 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.169 |
52 |
|
[FE]E:815 |
1 |
1 |
137 |
f |
H |
x,y,z |
1_555 |
11 |
6 |
8170 |
55.0 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.169 |
53 |
|
[FE]K:819 |
1 |
1 |
137 |
f |
J |
x,y,z |
1_555 |
12 |
7 |
8168 |
54.9 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.169 |
54 |
|
[FE]G:811 |
1 |
1 |
137 |
f |
F |
x,y,z |
1_555 |
11 |
6 |
8167 |
54.6 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.169 |
55 |
|
[FE]F:813 |
1 |
1 |
137 |
f |
G |
x,y,z |
1_555 |
11 |
6 |
8176 |
54.6 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.169 |
56 |
|
[FE]B:805 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
8165 |
54.4 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.169 |
57 |
|
[FE]H:809 |
1 |
1 |
137 |
f |
E |
x,y,z |
1_555 |
11 |
6 |
8177 |
54.4 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.169 |
58 |
|
[FE]C:803 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
8165 |
54.3 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.169 |
59 |
|
[FE]J:821 |
1 |
1 |
137 |
f |
K |
x,y,z |
1_555 |
11 |
6 |
8193 |
54.0 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.169 |
60 |
|
[FE]A:807 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
11 |
6 |
8172 |
53.9 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.169 |
61 |
|
[FE]I:823 |
1 |
1 |
137 |
f |
L |
x,y,z |
1_555 |
11 |
6 |
8159 |
53.6 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.169 |
62 |
|
[FE]L:817 |
1 |
1 |
137 |
f |
I |
x,y,z |
1_555 |
11 |
6 |
8165 |
53.4 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.169 |
| Average: |
54.3 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.169 |
| 12 |
63 |
|
L |
4 |
2 |
8159 |
◊ |
D |
-x+1,y-1/2,-z+1 |
2_646 |
9 |
4 |
8172 |
50.6 |
-0.3 |
0.563 |
0 |
0 |
0 |
0.000 |
| 13 |
64 |
|
B |
9 |
3 |
8165 |
◊ |
L |
x-1,y,z |
1_455 |
7 |
3 |
8159 |
48.5 |
1.6 |
0.852 |
0 |
0 |
0 |
0.000 |
| 14 |
65 |
|
[FE]C:803 |
1 |
1 |
137 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
8165 |
48.1 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.134 |
66 |
|
[FE]L:817 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
6 |
2 |
8159 |
48.1 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.134 |
67 |
|
[FE]K:819 |
1 |
1 |
137 |
◊ |
K |
x,y,z |
1_555 |
6 |
2 |
8193 |
48.0 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.134 |
68 |
|
[FE]J:821 |
1 |
1 |
137 |
◊ |
J |
x,y,z |
1_555 |
5 |
2 |
8168 |
47.8 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.134 |
69 |
|
[FE]E:815 |
1 |
1 |
137 |
◊ |
E |
x,y,z |
1_555 |
6 |
2 |
8177 |
47.8 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.134 |
70 |
|
[FE]I:823 |
1 |
1 |
137 |
◊ |
I |
x,y,z |
1_555 |
6 |
2 |
8165 |
47.7 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.134 |
71 |
|
[FE]F:813 |
1 |
1 |
137 |
◊ |
F |
x,y,z |
1_555 |
6 |
2 |
8167 |
47.6 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.134 |
72 |
|
[FE]D:801 |
1 |
1 |
137 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
8172 |
47.5 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.134 |
73 |
|
[FE]G:811 |
1 |
1 |
137 |
◊ |
G |
x,y,z |
1_555 |
6 |
2 |
8176 |
47.5 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.134 |
74 |
|
[FE]H:809 |
1 |
1 |
137 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
8170 |
47.4 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.134 |
75 |
|
[FE]A:807 |
1 |
1 |
137 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
8166 |
47.4 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.134 |
76 |
|
[FE]B:805 |
1 |
1 |
137 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
8165 |
47.3 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.134 |
| Average: |
47.7 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.134 |
| 15 |
77 |
|
J |
4 |
2 |
8168 |
◊ |
H |
x-1,y,z |
1_455 |
4 |
1 |
8170 |
42.0 |
1.4 |
0.895 |
0 |
0 |
0 |
0.000 |
| 16 |
78 |
|
[FE]A:807 |
1 |
1 |
137 |
◊ |
H |
x,y,z |
1_555 |
4 |
2 |
8170 |
12.1 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.019 |
79 |
|
[FE]B:805 |
1 |
1 |
137 |
◊ |
F |
x,y,z |
1_555 |
4 |
2 |
8167 |
11.9 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.019 |
80 |
|
[FE]I:823 |
1 |
1 |
137 |
◊ |
D |
x,y,z |
1_555 |
3 |
2 |
8172 |
11.3 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.019 |
81 |
|
[FE]G:811 |
1 |
1 |
137 |
◊ |
I |
x,y,z |
1_555 |
3 |
2 |
8165 |
11.1 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.019 |
82 |
|
[FE]H:809 |
1 |
1 |
137 |
◊ |
K |
x,y,z |
1_555 |
3 |
2 |
8193 |
10.6 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.019 |
83 |
|
[FE]L:817 |
1 |
1 |
137 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
8165 |
10.4 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.019 |
84 |
|
[FE]F:813 |
1 |
1 |
137 |
◊ |
J |
x,y,z |
1_555 |
3 |
2 |
8168 |
10.4 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.019 |
85 |
|
[FE]D:801 |
1 |
1 |
137 |
◊ |
G |
x,y,z |
1_555 |
3 |
2 |
8176 |
9.8 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.019 |
86 |
|
[FE]C:803 |
1 |
1 |
137 |
◊ |
E |
x,y,z |
1_555 |
3 |
2 |
8177 |
9.6 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.019 |
87 |
|
[FE]J:821 |
1 |
1 |
137 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
8165 |
9.5 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.019 |
88 |
|
[FE]E:815 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
3 |
2 |
8159 |
9.1 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.019 |
89 |
|
[FE]K:819 |
1 |
1 |
137 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
8166 |
8.2 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.019 |
| Average: |
10.3 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.019 |
| 17 |
90 |
|
F |
3 |
1 |
8167 |
◊ |
L |
x-1,y,z |
1_455 |
2 |
1 |
8159 |
11.6 |
-0.4 |
0.427 |
0 |
0 |
0 |
0.000 |
| 18 |
91 |
|
F |
2 |
1 |
8167 |
◊ |
I |
x-1,y,z |
1_455 |
2 |
1 |
8165 |
6.5 |
0.2 |
0.771 |
0 |
0 |
0 |
0.000 |
| 19 |
92 |
|
J |
1 |
1 |
8168 |
◊ |
D |
x-1,y,z |
1_455 |
1 |
1 |
8172 |
2.2 |
0.1 |
0.802 |
0 |
0 |
0 |
0.000 |
| 20 |
93 |
|
E |
1 |
1 |
8177 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
8172 |
0.4 |
0.0 |
0.727 |
0 |
0 |
0 |
0.000 |
|