| ## |
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 |
|
F |
379 |
104 |
20807 |
◊ |
E |
x,y,z |
1_555 |
378 |
104 |
20870 |
3555.8 |
-35.1 |
0.058 |
44 |
13 |
0 |
0.302 |
2 |
|
B |
378 |
104 |
20802 |
◊ |
A |
x,y,z |
1_555 |
383 |
107 |
20908 |
3548.6 |
-34.0 |
0.071 |
42 |
10 |
0 |
0.302 |
3 |
|
D |
377 |
105 |
20875 |
◊ |
C |
x,y,z |
1_555 |
376 |
105 |
20666 |
3540.3 |
-33.1 |
0.074 |
45 |
11 |
0 |
0.302 |
| Average: |
3548.2 |
-34.1 |
0.068 |
44 |
11 |
0 |
0.302 |
| 2 |
4 |
|
C |
105 |
36 |
20666 |
◊ |
A |
x,y,z |
1_555 |
100 |
34 |
20908 |
1040.7 |
-6.5 |
0.437 |
15 |
22 |
0 |
0.123 |
5 |
|
F |
99 |
34 |
20807 |
◊ |
E |
-x,-y,z |
2_555 |
100 |
33 |
20870 |
1032.7 |
-6.6 |
0.415 |
14 |
22 |
0 |
0.123 |
6 |
|
D |
102 |
35 |
20875 |
◊ |
B |
x,y,z |
1_555 |
102 |
35 |
20802 |
1016.0 |
-5.9 |
0.452 |
13 |
24 |
0 |
0.123 |
| Average: |
1029.8 |
-6.3 |
0.435 |
14 |
23 |
0 |
0.123 |
| 3 |
7 |
|
F |
77 |
20 |
20807 |
◊ |
B |
x-1/2,-y+1/2,-z+1 |
4_456 |
68 |
19 |
20802 |
607.4 |
-6.9 |
0.250 |
1 |
0 |
0 |
0.000 |
8 |
|
D |
61 |
21 |
20875 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
64 |
20 |
20908 |
487.1 |
-6.0 |
0.267 |
1 |
0 |
0 |
0.000 |
| Average: |
547.3 |
-6.4 |
0.258 |
1 |
0 |
0 |
0.000 |
| 4 |
9 |
|
E |
48 |
16 |
20870 |
◊ |
C |
x,y,z |
1_555 |
52 |
15 |
20666 |
444.0 |
-0.9 |
0.679 |
5 |
0 |
0 |
0.000 |
| 5 |
10 |
|
B |
34 |
10 |
20802 |
◊ |
B |
-x,-y+1,z |
2_565 |
35 |
10 |
20802 |
300.2 |
-3.9 |
0.248 |
0 |
0 |
0 |
0.000 |
| 6 |
11 |
|
[TPP]C:600 |
25 |
1 |
576 |
f |
C |
x,y,z |
1_555 |
44 |
20 |
20666 |
292.8 |
-7.8 |
0.405 |
11 |
0 |
0 |
0.186 |
12 |
|
[TPP]F:600 |
26 |
1 |
579 |
f |
F |
x,y,z |
1_555 |
47 |
20 |
20807 |
292.5 |
-8.0 |
0.418 |
11 |
0 |
0 |
0.186 |
13 |
|
[TPP]D:600 |
25 |
1 |
580 |
f |
D |
x,y,z |
1_555 |
46 |
20 |
20875 |
292.4 |
-7.8 |
0.408 |
10 |
0 |
0 |
0.186 |
14 |
|
[TPP]E:600 |
25 |
1 |
574 |
f |
E |
x,y,z |
1_555 |
46 |
20 |
20870 |
291.4 |
-7.8 |
0.400 |
10 |
0 |
0 |
0.186 |
15 |
|
[TPP]A:600 |
25 |
1 |
574 |
f |
A |
x,y,z |
1_555 |
44 |
20 |
20908 |
289.9 |
-7.8 |
0.405 |
10 |
0 |
0 |
0.186 |
16 |
|
[TPP]B:600 |
25 |
1 |
574 |
f |
B |
x,y,z |
1_555 |
46 |
20 |
20802 |
289.4 |
-7.9 |
0.414 |
10 |
0 |
0 |
0.186 |
| Average: |
291.4 |
-7.8 |
0.408 |
10 |
0 |
0 |
0.186 |
| 7 |
17 |
|
D |
28 |
10 |
20875 |
◊ |
A |
x,y,z |
1_555 |
27 |
10 |
20908 |
215.5 |
1.9 |
0.889 |
2 |
0 |
0 |
0.000 |
18 |
|
F |
29 |
10 |
20807 |
◊ |
F |
-x,-y,z |
2_555 |
29 |
10 |
20807 |
213.1 |
1.7 |
0.874 |
2 |
0 |
0 |
0.000 |
19 |
|
E |
26 |
10 |
20870 |
◊ |
E |
-x,-y,z |
2_555 |
26 |
10 |
20870 |
213.0 |
1.7 |
0.872 |
2 |
0 |
0 |
0.000 |
20 |
|
C |
27 |
10 |
20666 |
◊ |
B |
x,y,z |
1_555 |
28 |
10 |
20802 |
212.7 |
1.7 |
0.871 |
2 |
0 |
0 |
0.000 |
| Average: |
213.6 |
1.8 |
0.876 |
2 |
0 |
0 |
0.000 |
| 8 |
21 |
|
[TPP]D:600 |
10 |
1 |
580 |
◊ |
C |
x,y,z |
1_555 |
17 |
10 |
20666 |
131.5 |
0.4 |
0.620 |
0 |
0 |
0 |
0.000 |
22 |
|
[TPP]B:600 |
11 |
1 |
574 |
◊ |
A |
x,y,z |
1_555 |
18 |
10 |
20908 |
131.2 |
0.3 |
0.652 |
0 |
0 |
0 |
0.000 |
23 |
|
[TPP]E:600 |
10 |
1 |
574 |
◊ |
F |
x,y,z |
1_555 |
16 |
10 |
20807 |
130.4 |
0.5 |
0.639 |
0 |
0 |
0 |
0.000 |
24 |
|
[TPP]F:600 |
10 |
1 |
579 |
◊ |
E |
x,y,z |
1_555 |
16 |
10 |
20870 |
130.3 |
0.4 |
0.621 |
0 |
0 |
0 |
0.000 |
25 |
|
[TPP]C:600 |
10 |
1 |
576 |
◊ |
D |
x,y,z |
1_555 |
15 |
10 |
20875 |
129.1 |
0.4 |
0.631 |
0 |
0 |
0 |
0.000 |
26 |
|
[TPP]A:600 |
10 |
1 |
574 |
◊ |
B |
x,y,z |
1_555 |
17 |
10 |
20802 |
128.9 |
0.5 |
0.640 |
0 |
0 |
0 |
0.000 |
| Average: |
130.2 |
0.4 |
0.634 |
0 |
0 |
0 |
0.000 |
| 9 |
27 |
|
[SO4]B:603 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
17 |
9 |
20802 |
112.8 |
-16.4 |
0.785 |
4 |
0 |
0 |
0.137 |
| 10 |
28 |
|
[SO4]F:603 |
5 |
1 |
187 |
f |
F |
x,y,z |
1_555 |
18 |
8 |
20807 |
112.5 |
-16.7 |
0.791 |
6 |
0 |
0 |
0.144 |
29 |
|
[SO4]A:603 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
18 |
9 |
20908 |
106.7 |
-16.4 |
0.778 |
6 |
0 |
0 |
0.144 |
| Average: |
109.6 |
-16.6 |
0.785 |
6 |
0 |
0 |
0.144 |
| 11 |
30 |
|
[SO4]C:603 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
18 |
7 |
20666 |
108.8 |
-16.3 |
0.767 |
5 |
0 |
0 |
0.138 |
| 12 |
31 |
|
[SO4]D:603 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
17 |
8 |
20875 |
107.7 |
-16.3 |
0.769 |
6 |
0 |
0 |
0.143 |
| 13 |
32 |
|
[SO4]E:603 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
17 |
8 |
20870 |
106.2 |
-16.2 |
0.769 |
5 |
0 |
0 |
0.137 |
| 14 |
33 |
|
[SO4]B:602 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
17 |
10 |
20802 |
95.9 |
-14.7 |
0.632 |
3 |
0 |
0 |
0.121 |
34 |
|
[SO4]C:602 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
16 |
10 |
20666 |
94.6 |
-14.7 |
0.613 |
2 |
0 |
0 |
0.121 |
35 |
|
[SO4]F:602 |
5 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
16 |
10 |
20807 |
93.3 |
-14.7 |
0.637 |
3 |
0 |
0 |
0.121 |
| Average: |
94.6 |
-14.7 |
0.627 |
3 |
0 |
0 |
0.121 |
| 15 |
36 |
|
[SO4]E:602 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
17 |
10 |
20870 |
94.3 |
-14.8 |
0.636 |
3 |
0 |
0 |
0.119 |
| 16 |
37 |
|
[SO4]D:602 |
5 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
16 |
10 |
20875 |
93.0 |
-14.7 |
0.616 |
2 |
0 |
0 |
0.117 |
| 17 |
38 |
|
[SO4]A:602 |
5 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
16 |
10 |
20908 |
92.4 |
-14.3 |
0.623 |
3 |
0 |
0 |
0.116 |
| 18 |
39 |
|
[SO4]E:602 |
4 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
20807 |
49.0 |
-6.1 |
0.790 |
1 |
0 |
0 |
0.035 |
| 19 |
40 |
|
[SO4]A:602 |
5 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
20802 |
48.9 |
-6.1 |
0.773 |
1 |
0 |
0 |
0.035 |
| 20 |
41 |
|
[SO4]F:602 |
5 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
8 |
3 |
20870 |
47.5 |
-6.0 |
0.813 |
1 |
0 |
0 |
0.069 |
42 |
|
[SO4]C:602 |
5 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
20875 |
46.6 |
-6.0 |
0.815 |
1 |
0 |
0 |
0.069 |
43 |
|
[SO4]D:602 |
5 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
20666 |
45.9 |
-5.8 |
0.804 |
1 |
0 |
0 |
0.069 |
| Average: |
46.7 |
-5.9 |
0.811 |
1 |
0 |
0 |
0.069 |
| 21 |
44 |
|
[SO4]B:602 |
5 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
20908 |
44.8 |
-6.1 |
0.561 |
1 |
0 |
0 |
0.036 |
| 22 |
45 |
|
[MG]F:601 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
13 |
9 |
20807 |
39.7 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.092 |
46 |
|
[MG]D:601 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
12 |
9 |
20875 |
39.3 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.092 |
47 |
|
[MG]B:601 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
11 |
8 |
20802 |
39.1 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.092 |
48 |
|
[MG]C:601 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
11 |
8 |
20666 |
39.0 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.092 |
49 |
|
[MG]A:601 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
8 |
20908 |
38.7 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.092 |
50 |
|
[MG]E:601 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
11 |
8 |
20870 |
38.4 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.092 |
| Average: |
39.0 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.092 |
| 23 |
51 |
|
[MG]D:601 |
1 |
1 |
98 |
f |
[TPP]D:600 |
x,y,z |
1_555 |
4 |
1 |
580 |
30.3 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.072 |
52 |
|
[MG]A:601 |
1 |
1 |
98 |
f |
[TPP]A:600 |
x,y,z |
1_555 |
4 |
1 |
574 |
30.3 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.072 |
53 |
|
[MG]F:601 |
1 |
1 |
98 |
f |
[TPP]F:600 |
x,y,z |
1_555 |
4 |
1 |
579 |
30.2 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.072 |
54 |
|
[MG]C:601 |
1 |
1 |
98 |
f |
[TPP]C:600 |
x,y,z |
1_555 |
4 |
1 |
576 |
30.1 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.072 |
55 |
|
[MG]E:601 |
1 |
1 |
98 |
f |
[TPP]E:600 |
x,y,z |
1_555 |
4 |
1 |
574 |
29.9 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.072 |
56 |
|
[MG]B:601 |
1 |
1 |
98 |
f |
[TPP]B:600 |
x,y,z |
1_555 |
4 |
1 |
574 |
29.5 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.072 |
| Average: |
30.0 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.072 |
| 24 |
57 |
|
F |
3 |
2 |
20807 |
◊ |
C |
-x,-y,z |
2_555 |
3 |
1 |
20666 |
16.4 |
-0.3 |
0.391 |
0 |
0 |
0 |
0.000 |
| 25 |
58 |
|
[SO4]B:602 |
1 |
1 |
186 |
f |
[TPP]B:600 |
x,y,z |
1_555 |
3 |
1 |
574 |
10.9 |
-1.3 |
0.726 |
0 |
0 |
0 |
0.010 |
59 |
|
[SO4]F:602 |
1 |
1 |
184 |
f |
[TPP]F:600 |
x,y,z |
1_555 |
2 |
1 |
579 |
8.8 |
-1.0 |
0.674 |
0 |
0 |
0 |
0.010 |
| Average: |
9.8 |
-1.2 |
0.700 |
0 |
0 |
0 |
0.010 |
| 26 |
60 |
|
[SO4]A:602 |
1 |
1 |
183 |
f |
[TPP]A:600 |
x,y,z |
1_555 |
3 |
1 |
574 |
10.1 |
-1.2 |
0.730 |
0 |
0 |
0 |
0.009 |
61 |
|
[SO4]D:602 |
1 |
1 |
183 |
f |
[TPP]D:600 |
x,y,z |
1_555 |
3 |
1 |
580 |
9.5 |
-1.1 |
0.723 |
0 |
0 |
0 |
0.009 |
| Average: |
9.8 |
-1.2 |
0.727 |
0 |
0 |
0 |
0.009 |
| 27 |
62 |
|
[SO4]C:602 |
1 |
1 |
185 |
f |
[TPP]C:600 |
x,y,z |
1_555 |
3 |
1 |
576 |
9.5 |
-1.1 |
0.723 |
0 |
0 |
0 |
0.008 |
| 28 |
63 |
|
[SO4]E:602 |
1 |
1 |
184 |
f |
[TPP]E:600 |
x,y,z |
1_555 |
2 |
1 |
574 |
6.8 |
-0.8 |
0.671 |
0 |
0 |
0 |
0.006 |
| 29 |
64 |
|
C |
2 |
2 |
20666 |
◊ |
C |
-x,-y,z |
2_555 |
2 |
2 |
20666 |
1.3 |
0.1 |
0.677 |
0 |
0 |
0 |
0.000 |
|