## |
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 |
|
C |
404 |
99 |
16088 |
◊ |
B |
x,y,z |
1_555 |
386 |
96 |
15736 |
3977.5 |
-61.8 |
0.084 |
40 |
10 |
0 |
0.430 |
2 |
|
D |
383 |
95 |
15168 |
◊ |
D |
-x,y,-z+1 |
2_556 |
384 |
95 |
15168 |
3743.8 |
-60.0 |
0.146 |
40 |
4 |
0 |
0.430 |
3 |
|
A |
379 |
96 |
15299 |
◊ |
A |
-x+1,y,-z+2 |
2_657 |
377 |
95 |
15299 |
3737.6 |
-64.8 |
0.059 |
38 |
4 |
0 |
0.430 |
Average: |
3819.6 |
-62.2 |
0.096 |
39 |
6 |
0 |
0.430 |
2 |
4 |
|
B |
80 |
22 |
15736 |
◊ |
A |
x,y,z |
1_555 |
76 |
21 |
15299 |
732.6 |
0.1 |
0.868 |
10 |
6 |
0 |
0.000 |
5 |
|
D |
76 |
21 |
15168 |
◊ |
C |
x,y,z |
1_555 |
81 |
23 |
16088 |
688.1 |
-1.9 |
0.851 |
9 |
7 |
0 |
0.000 |
Average: |
710.4 |
-0.9 |
0.860 |
10 |
7 |
0 |
0.000 |
3 |
6 |
|
D |
71 |
20 |
15168 |
◊ |
D |
-x,y,-z |
2_555 |
69 |
19 |
15168 |
657.8 |
-3.5 |
0.814 |
10 |
0 |
0 |
0.058 |
7 |
|
A |
66 |
16 |
15299 |
◊ |
A |
-x+1,y,-z+1 |
2_656 |
65 |
16 |
15299 |
589.5 |
-3.6 |
0.776 |
12 |
0 |
0 |
0.058 |
Average: |
623.6 |
-3.5 |
0.795 |
11 |
0 |
0 |
0.058 |
4 |
8 |
|
[RNB]C:504 |
22 |
1 |
567 |
f |
C |
x,y,z |
1_555 |
60 |
22 |
16088 |
399.7 |
-15.0 |
0.373 |
5 |
0 |
0 |
0.198 |
9 |
|
[RNB]A:504 |
22 |
1 |
564 |
f |
A |
x,y,z |
1_555 |
61 |
22 |
15299 |
387.5 |
-13.5 |
0.511 |
4 |
0 |
0 |
0.198 |
10 |
|
[RNB]B:504 |
22 |
1 |
564 |
f |
B |
x,y,z |
1_555 |
57 |
22 |
15736 |
387.4 |
-14.7 |
0.346 |
4 |
0 |
0 |
0.198 |
Average: |
391.5 |
-14.4 |
0.410 |
4 |
0 |
0 |
0.198 |
5 |
11 |
|
[RNB]D:504 |
22 |
1 |
550 |
f |
D |
x,y,z |
1_555 |
58 |
23 |
15168 |
382.8 |
-15.5 |
0.296 |
4 |
0 |
0 |
0.216 |
6 |
12 |
|
D |
23 |
12 |
15168 |
◊ |
A |
-x+1/2,y-1/2,-z+1 |
4_546 |
25 |
12 |
15299 |
247.2 |
-6.9 |
0.098 |
0 |
0 |
0 |
0.000 |
7 |
13 |
|
C |
16 |
6 |
16088 |
◊ |
B |
-x+1/2,y-1/2,-z+1 |
4_546 |
19 |
6 |
15736 |
177.9 |
2.9 |
0.942 |
3 |
3 |
0 |
0.000 |
8 |
14 |
|
[GOL]D:506 |
6 |
1 |
221 |
f |
D |
x,y,z |
1_555 |
24 |
7 |
15168 |
129.8 |
-1.7 |
0.489 |
2 |
0 |
0 |
0.033 |
9 |
15 |
|
D |
13 |
4 |
15168 |
◊ |
C |
-x,y,-z+1 |
2_556 |
13 |
5 |
16088 |
115.0 |
-0.9 |
0.571 |
0 |
0 |
0 |
0.000 |
16 |
|
B |
13 |
5 |
15736 |
◊ |
A |
-x+1,y,-z+2 |
2_657 |
13 |
3 |
15299 |
104.8 |
-0.6 |
0.617 |
0 |
0 |
0 |
0.000 |
Average: |
109.9 |
-0.8 |
0.594 |
0 |
0 |
0 |
0.000 |
10 |
17 |
|
[SO4]A:505 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
15299 |
103.9 |
-14.5 |
0.904 |
4 |
0 |
0 |
0.211 |
11 |
18 |
|
[SO4]D:505 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
11 |
6 |
15168 |
93.1 |
-13.5 |
0.916 |
4 |
0 |
0 |
0.190 |
12 |
19 |
|
C |
7 |
4 |
16088 |
◊ |
A |
-x+1,y,-z+2 |
2_657 |
10 |
4 |
15299 |
67.4 |
-0.8 |
0.482 |
0 |
0 |
0 |
0.000 |
20 |
|
D |
12 |
4 |
15168 |
◊ |
B |
-x,y,-z+1 |
2_556 |
9 |
4 |
15736 |
66.0 |
-0.3 |
0.683 |
0 |
0 |
0 |
0.000 |
Average: |
66.7 |
-0.5 |
0.582 |
0 |
0 |
0 |
0.000 |
13 |
21 |
|
C |
6 |
2 |
16088 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
15299 |
49.3 |
-0.7 |
0.499 |
0 |
0 |
0 |
0.000 |
22 |
|
D |
6 |
3 |
15168 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
15736 |
38.5 |
-0.1 |
0.632 |
0 |
0 |
0 |
0.000 |
Average: |
43.9 |
-0.4 |
0.565 |
0 |
0 |
0 |
0.000 |
14 |
23 |
|
[FE]D:502 |
1 |
1 |
137 |
cf |
D |
x,y,z |
1_555 |
13 |
7 |
15168 |
48.7 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.101 |
24 |
|
[FE]C:502 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
12 |
7 |
16088 |
46.9 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.101 |
25 |
|
[FE]B:502 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
12 |
7 |
15736 |
46.6 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.101 |
26 |
|
[FE]A:502 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
14 |
7 |
15299 |
45.0 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.101 |
Average: |
46.8 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.101 |
15 |
27 |
|
[FE]C:501 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
9 |
6 |
16088 |
43.5 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.105 |
28 |
|
[FE]D:501 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
7 |
5 |
15168 |
42.9 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.105 |
29 |
|
[FE]A:501 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
11 |
7 |
15299 |
42.7 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.105 |
30 |
|
[FE]B:501 |
1 |
1 |
137 |
cf |
B |
x,y,z |
1_555 |
4 |
3 |
15736 |
42.1 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.105 |
Average: |
42.8 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.105 |
16 |
31 |
|
[OH]C:503 |
1 |
1 |
99 |
f |
C |
x,y,z |
1_555 |
11 |
7 |
16088 |
27.7 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.030 |
32 |
|
[OH]A:503 |
1 |
1 |
99 |
f |
A |
x,y,z |
1_555 |
11 |
7 |
15299 |
27.1 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.030 |
33 |
|
[OH]D:503 |
1 |
1 |
99 |
f |
D |
x,y,z |
1_555 |
8 |
6 |
15168 |
26.7 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.030 |
34 |
|
[OH]B:503 |
1 |
1 |
99 |
f |
B |
x,y,z |
1_555 |
11 |
8 |
15736 |
26.6 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.030 |
Average: |
27.0 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.030 |
17 |
35 |
|
[RNB]B:504 |
2 |
1 |
564 |
f |
[FE]B:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.4 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.050 |
36 |
|
[RNB]A:504 |
2 |
1 |
564 |
f |
[FE]A:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
23.9 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.050 |
37 |
|
[RNB]C:504 |
2 |
1 |
567 |
f |
[FE]C:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
21.9 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.050 |
38 |
|
[RNB]D:504 |
2 |
1 |
550 |
f |
[FE]D:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
21.7 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.050 |
Average: |
23.2 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.050 |
18 |
39 |
|
[SO4]A:505 |
1 |
1 |
187 |
◊ |
[SO4]A:505 |
-x+1,y,-z+1 |
2_656 |
1 |
1 |
187 |
22.4 |
-5.4 |
0.800 |
0 |
0 |
0 |
0.035 |
19 |
40 |
|
[RNB]A:504 |
2 |
1 |
564 |
f |
[OH]A:503 |
x,y,z |
1_555 |
1 |
1 |
99 |
22.1 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.029 |
41 |
|
[RNB]B:504 |
2 |
1 |
564 |
f |
[OH]B:503 |
x,y,z |
1_555 |
1 |
1 |
99 |
21.7 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.029 |
42 |
|
[RNB]C:504 |
2 |
1 |
567 |
f |
[OH]C:503 |
x,y,z |
1_555 |
1 |
1 |
99 |
20.6 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.029 |
43 |
|
[RNB]D:504 |
2 |
1 |
550 |
f |
[OH]D:503 |
x,y,z |
1_555 |
1 |
1 |
99 |
19.6 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.029 |
Average: |
21.0 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.029 |
20 |
44 |
|
[FE]A:502 |
1 |
1 |
137 |
f |
[FE]A:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
21.8 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.056 |
21 |
45 |
|
[SO4]A:505 |
3 |
1 |
187 |
◊ |
A |
-x+1,y,-z+1 |
2_656 |
1 |
1 |
15299 |
21.2 |
-1.8 |
0.987 |
1 |
0 |
0 |
0.029 |
22 |
46 |
|
[OH]C:503 |
1 |
1 |
99 |
f |
[FE]C:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
20.9 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.017 |
23 |
47 |
|
[FE]C:502 |
1 |
1 |
137 |
f |
[FE]C:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
20.6 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.022 |
24 |
48 |
|
[RNB]C:504 |
2 |
1 |
567 |
f |
[FE]C:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
20.4 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.027 |
49 |
|
[RNB]A:504 |
2 |
1 |
564 |
f |
[FE]A:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.4 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.027 |
50 |
|
[RNB]B:504 |
2 |
1 |
564 |
f |
[FE]B:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
17.6 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.027 |
51 |
|
[RNB]D:504 |
2 |
1 |
550 |
f |
[FE]D:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
17.4 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.027 |
Average: |
18.7 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.027 |
25 |
52 |
|
[OH]A:503 |
1 |
1 |
99 |
f |
[FE]A:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
20.4 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.040 |
26 |
53 |
|
[OH]D:503 |
1 |
1 |
99 |
f |
[FE]D:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
20.4 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.038 |
27 |
54 |
|
[FE]D:502 |
1 |
1 |
137 |
f |
[FE]D:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.7 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.049 |
28 |
55 |
|
[OH]B:503 |
1 |
1 |
99 |
f |
[FE]B:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.7 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.016 |
29 |
56 |
|
[FE]B:502 |
1 |
1 |
137 |
f |
[FE]B:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.6 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.021 |
30 |
57 |
|
[SO4]D:505 |
1 |
1 |
186 |
◊ |
[SO4]D:505 |
-x,y,-z |
2_555 |
1 |
1 |
186 |
19.6 |
-4.7 |
0.800 |
0 |
0 |
0 |
0.029 |
31 |
58 |
|
[OH]D:503 |
1 |
1 |
99 |
f |
[FE]D:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.5 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.037 |
32 |
59 |
|
[OH]C:503 |
1 |
1 |
99 |
f |
[FE]C:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.1 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.016 |
33 |
60 |
|
[OH]B:503 |
1 |
1 |
99 |
f |
[FE]B:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
18.8 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.015 |
34 |
61 |
|
[OH]A:503 |
1 |
1 |
99 |
f |
[FE]A:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
18.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.037 |
35 |
62 |
|
[SO4]D:505 |
3 |
1 |
186 |
◊ |
D |
-x,y,-z |
2_555 |
2 |
1 |
15168 |
15.6 |
-1.3 |
0.971 |
0 |
0 |
0 |
0.017 |
|