## |
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 |
|
B |
96 |
24 |
8507 |
◊ |
A |
x,y,z |
1_555 |
94 |
23 |
8611 |
844.6 |
-12.7 |
0.124 |
7 |
8 |
0 |
0.214 |
2 |
|
D |
96 |
23 |
8537 |
◊ |
C |
x,y,z |
1_555 |
96 |
22 |
8464 |
837.1 |
-10.3 |
0.217 |
12 |
7 |
0 |
0.214 |
3 |
|
H |
95 |
23 |
8524 |
◊ |
G |
x,y,z |
1_555 |
94 |
23 |
8450 |
821.8 |
-11.3 |
0.174 |
10 |
7 |
0 |
0.214 |
4 |
|
F |
97 |
24 |
8643 |
◊ |
E |
x,y,z |
1_555 |
93 |
25 |
8534 |
814.2 |
-11.3 |
0.161 |
9 |
5 |
0 |
0.214 |
Average: |
829.4 |
-11.4 |
0.169 |
10 |
7 |
0 |
0.214 |
2 |
5 |
|
F |
50 |
13 |
8643 |
x |
C |
x,y,z |
1_555 |
53 |
15 |
8464 |
487.7 |
-3.4 |
0.385 |
6 |
7 |
0 |
0.201 |
6 |
|
G |
59 |
16 |
8450 |
x |
E |
x,y,z |
1_555 |
51 |
13 |
8534 |
481.6 |
-2.9 |
0.371 |
4 |
7 |
0 |
0.201 |
7 |
|
A |
54 |
15 |
8611 |
x |
G |
-y+1,x-y,z |
2_655 |
45 |
12 |
8450 |
475.0 |
-4.5 |
0.248 |
5 |
6 |
0 |
0.201 |
8 |
|
H |
49 |
12 |
8524 |
x |
H |
-y+1,x-y,z |
2_655 |
51 |
15 |
8524 |
470.6 |
-3.7 |
0.344 |
5 |
8 |
0 |
0.201 |
9 |
|
F |
59 |
15 |
8643 |
x |
B |
x,y,z |
1_555 |
51 |
13 |
8507 |
470.2 |
-4.1 |
0.346 |
5 |
7 |
0 |
0.201 |
10 |
|
D |
53 |
15 |
8537 |
x |
D |
-y+1,x-y,z |
2_655 |
47 |
13 |
8537 |
470.0 |
-4.1 |
0.303 |
6 |
9 |
0 |
0.201 |
11 |
|
A |
49 |
12 |
8611 |
x |
E |
-y+1,x-y,z |
2_655 |
51 |
14 |
8534 |
462.8 |
-3.7 |
0.279 |
6 |
8 |
0 |
0.201 |
12 |
|
C |
52 |
13 |
8464 |
x |
B |
x,y,z |
1_555 |
51 |
15 |
8507 |
461.8 |
-4.7 |
0.304 |
5 |
6 |
0 |
0.201 |
Average: |
472.4 |
-3.9 |
0.322 |
5 |
7 |
0 |
0.201 |
3 |
13 |
|
A |
41 |
14 |
8611 |
◊ |
H |
-y+1,x-y,z |
2_655 |
55 |
13 |
8524 |
427.6 |
-4.5 |
0.420 |
5 |
1 |
0 |
0.164 |
14 |
|
G |
41 |
15 |
8450 |
◊ |
F |
x,y,z |
1_555 |
50 |
11 |
8643 |
425.4 |
-2.1 |
0.553 |
5 |
2 |
0 |
0.164 |
15 |
|
E |
53 |
11 |
8534 |
◊ |
C |
x,y,z |
1_555 |
38 |
14 |
8464 |
422.6 |
-2.4 |
0.549 |
5 |
2 |
0 |
0.164 |
16 |
|
B |
56 |
12 |
8507 |
◊ |
E |
-y+1,x-y,z |
2_655 |
42 |
14 |
8534 |
414.4 |
-3.6 |
0.458 |
5 |
1 |
0 |
0.164 |
17 |
|
F |
43 |
15 |
8643 |
◊ |
A |
x,y,z |
1_555 |
45 |
11 |
8611 |
403.8 |
-2.2 |
0.560 |
5 |
1 |
0 |
0.164 |
18 |
|
D |
49 |
12 |
8537 |
◊ |
B |
x,y,z |
1_555 |
42 |
14 |
8507 |
400.8 |
-3.8 |
0.410 |
4 |
0 |
0 |
0.164 |
19 |
|
D |
37 |
13 |
8537 |
◊ |
C |
-y+1,x-y,z |
2_655 |
51 |
12 |
8464 |
397.3 |
-4.3 |
0.414 |
5 |
2 |
0 |
0.164 |
20 |
|
G |
43 |
11 |
8450 |
◊ |
H |
-y+1,x-y,z |
2_655 |
35 |
12 |
8524 |
378.3 |
-5.0 |
0.294 |
5 |
0 |
0 |
0.164 |
Average: |
408.8 |
-3.5 |
0.457 |
5 |
1 |
0 |
0.164 |
4 |
21 |
|
[HEM]B:1200 |
37 |
1 |
837 |
◊ |
A |
x,y,z |
1_555 |
39 |
13 |
8611 |
340.5 |
-10.0 |
0.465 |
1 |
0 |
0 |
0.142 |
22 |
|
[HEM]C:2200 |
37 |
1 |
834 |
◊ |
C |
x,y,z |
1_555 |
40 |
13 |
8464 |
338.3 |
-11.1 |
0.314 |
0 |
0 |
0 |
0.142 |
23 |
|
[HEM]E:3200 |
36 |
1 |
842 |
◊ |
E |
x,y,z |
1_555 |
41 |
13 |
8534 |
338.1 |
-11.0 |
0.267 |
0 |
0 |
0 |
0.142 |
24 |
|
[HEM]G:4200 |
40 |
1 |
836 |
◊ |
G |
x,y,z |
1_555 |
39 |
13 |
8450 |
338.0 |
-10.5 |
0.318 |
0 |
0 |
0 |
0.142 |
Average: |
338.7 |
-10.7 |
0.341 |
0 |
0 |
0 |
0.142 |
5 |
25 |
|
[HEM]E:3200 |
38 |
1 |
842 |
f |
F |
x,y,z |
1_555 |
43 |
13 |
8643 |
336.6 |
-11.3 |
0.295 |
0 |
0 |
0 |
0.250 |
26 |
|
[HEM]G:4200 |
38 |
1 |
836 |
f |
H |
x,y,z |
1_555 |
42 |
13 |
8524 |
329.6 |
-11.1 |
0.282 |
0 |
0 |
0 |
0.250 |
27 |
|
[HEM]C:2200 |
39 |
1 |
834 |
f |
D |
x,y,z |
1_555 |
41 |
13 |
8537 |
328.0 |
-10.6 |
0.306 |
0 |
0 |
0 |
0.250 |
28 |
|
[HEM]B:1200 |
40 |
1 |
837 |
f |
B |
x,y,z |
1_555 |
41 |
13 |
8507 |
325.6 |
-10.5 |
0.276 |
0 |
0 |
0 |
0.250 |
Average: |
330.0 |
-10.9 |
0.290 |
0 |
0 |
0 |
0.250 |
6 |
29 |
|
F |
19 |
8 |
8643 |
◊ |
B |
-y+1,x-y+1,z |
2_665 |
21 |
8 |
8507 |
140.4 |
-0.3 |
0.642 |
0 |
0 |
0 |
0.000 |
30 |
|
E |
20 |
6 |
8534 |
◊ |
A |
-y+1,x-y+1,z |
2_665 |
16 |
7 |
8611 |
134.1 |
-0.6 |
0.570 |
0 |
0 |
0 |
0.000 |
Average: |
137.2 |
-0.4 |
0.606 |
0 |
0 |
0 |
0.000 |
7 |
31 |
|
H |
15 |
6 |
8524 |
◊ |
D |
x+2/3,y+1/3,z+1/3 |
4_555 |
13 |
6 |
8537 |
113.7 |
1.9 |
0.868 |
0 |
2 |
0 |
0.000 |
8 |
32 |
|
G |
10 |
3 |
8450 |
◊ |
C |
-x+y+2/3,-x+4/3,z+1/3 |
6_565 |
9 |
3 |
8464 |
95.4 |
1.0 |
0.811 |
0 |
5 |
0 |
0.000 |
9 |
33 |
|
[FE2]H:201 |
1 |
1 |
137 |
f |
H |
x,y,z |
1_555 |
15 |
8 |
8524 |
67.0 |
-12.2 |
0.000 |
0 |
0 |
0 |
0.339 |
34 |
|
[FE2]F:201 |
1 |
1 |
137 |
f |
F |
x,y,z |
1_555 |
13 |
7 |
8643 |
64.7 |
-11.9 |
0.000 |
0 |
0 |
0 |
0.339 |
35 |
|
[FE2]A:201 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
8611 |
62.6 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.339 |
36 |
|
[FE2]B:201 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
8507 |
62.2 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.339 |
37 |
|
[FE2]E:201 |
1 |
1 |
137 |
f |
E |
x,y,z |
1_555 |
8 |
6 |
8534 |
61.9 |
-11.9 |
0.000 |
0 |
0 |
0 |
0.339 |
38 |
|
[FE2]D:201 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
10 |
7 |
8537 |
61.8 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.339 |
39 |
|
[FE2]C:201 |
1 |
1 |
137 |
cf |
C |
x,y,z |
1_555 |
8 |
6 |
8464 |
61.2 |
-11.9 |
0.000 |
0 |
0 |
0 |
0.339 |
40 |
|
[FE2]G:201 |
1 |
1 |
137 |
cf |
G |
x,y,z |
1_555 |
13 |
8 |
8450 |
60.8 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.339 |
Average: |
62.8 |
-11.9 |
0.000 |
0 |
0 |
0 |
0.339 |
10 |
41 |
|
[FE2]A:202 |
1 |
1 |
137 |
cf |
A |
x,y,z |
1_555 |
5 |
3 |
8611 |
59.5 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.129 |
11 |
42 |
|
[BA]A:402 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
8 |
2 |
8611 |
54.9 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.060 |
43 |
|
[BA]A:402 |
1 |
1 |
216 |
◊ |
F |
x,y,z |
1_555 |
10 |
2 |
8643 |
54.9 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.060 |
44 |
|
[BA]A:402 |
1 |
1 |
216 |
◊ |
H |
-y+1,x-y,z |
2_655 |
8 |
2 |
8524 |
54.3 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.060 |
45 |
|
[BA]A:402 |
1 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
7 |
2 |
8450 |
54.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.060 |
46 |
|
[BA]D:401 |
1 |
1 |
216 |
◊ |
C |
-y+1,x-y,z |
2_655 |
9 |
2 |
8464 |
53.5 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.060 |
47 |
|
[BA]D:401 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
8 |
2 |
8507 |
53.2 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.060 |
48 |
|
[BA]D:401 |
1 |
1 |
216 |
◊ |
E |
-y+1,x-y,z |
2_655 |
10 |
2 |
8534 |
51.4 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.060 |
49 |
|
[BA]D:401 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
8537 |
51.4 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.060 |
Average: |
53.5 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.060 |
12 |
50 |
|
[MG]D:501 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
8537 |
48.8 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.050 |
51 |
|
[MG]G:502 |
1 |
1 |
98 |
◊ |
G |
x,y,z |
1_555 |
6 |
3 |
8450 |
42.1 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.050 |
52 |
|
[MG]G:502 |
1 |
1 |
98 |
◊ |
C |
-x+y+2/3,-x+4/3,z+1/3 |
6_565 |
5 |
3 |
8464 |
38.7 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.050 |
Average: |
43.2 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.050 |
13 |
53 |
|
[MG]A:301 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
8611 |
43.5 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.125 |
54 |
|
[MG]F:306 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
10 |
4 |
8643 |
41.2 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.125 |
55 |
|
[MG]C:303 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
8464 |
38.9 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.125 |
56 |
|
[MG]B:305 |
1 |
1 |
98 |
f |
E |
-y+1,x-y,z |
2_655 |
8 |
4 |
8534 |
38.0 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.125 |
57 |
|
[MG]H:308 |
1 |
1 |
98 |
f |
H |
-y+1,x-y,z |
2_655 |
7 |
4 |
8524 |
35.5 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.125 |
58 |
|
[MG]F:307 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
6 |
4 |
8450 |
34.8 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.125 |
59 |
|
[MG]D:304 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
5 |
3 |
8537 |
30.2 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.125 |
60 |
|
[MG]D:302 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
5 |
3 |
8507 |
29.5 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.125 |
Average: |
36.4 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.125 |
14 |
61 |
|
[MG]D:304 |
1 |
1 |
98 |
◊ |
D |
-y+1,x-y,z |
2_655 |
8 |
4 |
8537 |
36.9 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.108 |
62 |
|
[MG]H:308 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
7 |
4 |
8524 |
31.9 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.108 |
63 |
|
[MG]D:302 |
1 |
1 |
98 |
◊ |
C |
x,y,z |
1_555 |
6 |
4 |
8464 |
29.1 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.108 |
64 |
|
[MG]B:305 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
8611 |
28.9 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.108 |
65 |
|
[MG]F:306 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
8507 |
28.3 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.108 |
66 |
|
[MG]F:307 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
7 |
4 |
8534 |
27.2 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.108 |
67 |
|
[MG]C:303 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
7 |
4 |
8643 |
25.4 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.108 |
68 |
|
[MG]A:301 |
1 |
1 |
98 |
◊ |
G |
-y+1,x-y,z |
2_655 |
8 |
3 |
8450 |
25.3 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.108 |
Average: |
29.1 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.108 |
15 |
69 |
|
E |
5 |
3 |
8534 |
◊ |
B |
-y+1,x-y+1,z |
2_665 |
4 |
2 |
8507 |
32.8 |
1.8 |
0.912 |
0 |
0 |
0 |
0.000 |
70 |
|
F |
3 |
1 |
8643 |
◊ |
A |
-y+1,x-y+1,z |
2_665 |
1 |
1 |
8611 |
22.1 |
-0.6 |
0.195 |
0 |
0 |
0 |
0.000 |
Average: |
27.5 |
0.6 |
0.553 |
0 |
0 |
0 |
0.000 |
16 |
71 |
|
[MG]D:302 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
8537 |
29.3 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.070 |
72 |
|
[MG]F:307 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
5 |
2 |
8643 |
27.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.070 |
73 |
|
[MG]C:303 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
8534 |
26.8 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.070 |
74 |
|
[MG]H:308 |
1 |
1 |
98 |
◊ |
G |
x,y,z |
1_555 |
5 |
2 |
8450 |
22.5 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.070 |
75 |
|
[MG]B:305 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
8507 |
22.4 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.070 |
76 |
|
[MG]D:304 |
1 |
1 |
98 |
◊ |
C |
-y+1,x-y,z |
2_655 |
4 |
1 |
8464 |
20.1 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.070 |
77 |
|
[MG]F:306 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
4 |
1 |
8611 |
19.3 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.070 |
78 |
|
[MG]A:301 |
1 |
1 |
98 |
◊ |
H |
-y+1,x-y,z |
2_655 |
4 |
1 |
8524 |
14.8 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.070 |
Average: |
22.9 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.070 |
17 |
79 |
|
H |
2 |
2 |
8524 |
f |
[MG]D:501 |
x+2/3,y+1/3,z+1/3 |
4_555 |
1 |
1 |
98 |
28.5 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.055 |
18 |
80 |
|
[FE2]G:202 |
1 |
1 |
137 |
f |
[FE2]G:201 |
x,y,z |
1_555 |
1 |
1 |
137 |
27.3 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.067 |
19 |
81 |
|
H |
3 |
2 |
8524 |
◊ |
C |
-x+y+2/3,-x+4/3,z+1/3 |
6_565 |
5 |
2 |
8464 |
26.3 |
0.5 |
0.781 |
0 |
0 |
0 |
0.000 |
82 |
|
G |
4 |
2 |
8450 |
◊ |
D |
-x+y+2/3,-x+4/3,z+1/3 |
6_565 |
3 |
2 |
8537 |
8.0 |
-0.0 |
0.650 |
0 |
0 |
0 |
0.000 |
Average: |
17.2 |
0.2 |
0.716 |
0 |
0 |
0 |
0.000 |
20 |
83 |
|
[FE2]B:202 |
1 |
1 |
137 |
f |
[FE2]B:201 |
x,y,z |
1_555 |
1 |
1 |
137 |
26.1 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.058 |
21 |
84 |
|
[FE2]D:202 |
1 |
1 |
137 |
f |
[FE2]D:201 |
x,y,z |
1_555 |
1 |
1 |
137 |
24.4 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.113 |
22 |
85 |
|
[FE2]E:202 |
1 |
1 |
137 |
f |
[FE2]E:201 |
x,y,z |
1_555 |
1 |
1 |
137 |
24.1 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.060 |
23 |
86 |
|
[FE2]F:202 |
1 |
1 |
137 |
f |
[FE2]F:201 |
x,y,z |
1_555 |
1 |
1 |
137 |
23.9 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.060 |
24 |
87 |
|
D |
4 |
2 |
8537 |
◊ |
E |
-y+1,x-y,z |
2_655 |
6 |
2 |
8534 |
22.6 |
0.6 |
0.814 |
0 |
0 |
0 |
0.000 |
88 |
|
B |
6 |
2 |
8507 |
◊ |
C |
-y+1,x-y,z |
2_655 |
4 |
2 |
8464 |
21.7 |
0.6 |
0.816 |
0 |
0 |
0 |
0.000 |
89 |
|
F |
5 |
2 |
8643 |
◊ |
H |
-y+1,x-y,z |
2_655 |
4 |
2 |
8524 |
15.2 |
0.4 |
0.765 |
0 |
0 |
0 |
0.000 |
90 |
|
G |
4 |
2 |
8450 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
8611 |
7.5 |
0.2 |
0.711 |
0 |
0 |
0 |
0.000 |
Average: |
16.8 |
0.4 |
0.777 |
0 |
0 |
0 |
0.000 |
25 |
91 |
|
[FE2]C:202 |
1 |
1 |
137 |
f |
[FE2]C:201 |
x,y,z |
1_555 |
1 |
1 |
137 |
21.3 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.054 |
26 |
92 |
|
[FE2]H:202 |
1 |
1 |
137 |
f |
[FE2]H:201 |
x,y,z |
1_555 |
1 |
1 |
137 |
21.2 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.096 |
27 |
93 |
|
[FE2]A:202 |
1 |
1 |
137 |
f |
[FE2]A:201 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.8 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.044 |
|