| ## |
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 |
|
I |
70 |
17 |
20506 |
◊ |
H |
x,y,z |
1_555 |
79 |
23 |
20492 |
747.1 |
-2.7 |
0.484 |
13 |
2 |
0 |
0.244 |
2 |
|
F |
80 |
23 |
20697 |
◊ |
B |
x,y,z |
1_555 |
70 |
19 |
20623 |
738.8 |
-3.7 |
0.434 |
15 |
2 |
0 |
0.244 |
3 |
|
D |
69 |
17 |
20656 |
◊ |
B |
x,y,z |
1_555 |
78 |
21 |
20623 |
735.8 |
-5.3 |
0.399 |
13 |
2 |
0 |
0.244 |
4 |
|
E |
72 |
18 |
20846 |
◊ |
C |
x,y,z |
1_555 |
78 |
23 |
20371 |
732.9 |
-3.3 |
0.535 |
18 |
2 |
0 |
0.244 |
5 |
|
C |
71 |
17 |
20371 |
◊ |
A |
x,y,z |
1_555 |
78 |
21 |
20601 |
729.9 |
-3.6 |
0.536 |
15 |
3 |
0 |
0.244 |
6 |
|
L |
68 |
16 |
20542 |
◊ |
I |
x,y,z |
1_555 |
78 |
21 |
20506 |
723.3 |
-2.6 |
0.617 |
13 |
3 |
0 |
0.244 |
7 |
|
K |
70 |
19 |
21123 |
◊ |
J |
x,y,z |
1_555 |
85 |
23 |
20654 |
722.8 |
-3.8 |
0.506 |
12 |
3 |
0 |
0.244 |
8 |
|
K |
79 |
22 |
21123 |
◊ |
G |
x,y,z |
1_555 |
64 |
16 |
20894 |
720.5 |
-2.0 |
0.590 |
12 |
3 |
0 |
0.244 |
9 |
|
J |
68 |
16 |
20654 |
◊ |
G |
x,y,z |
1_555 |
75 |
23 |
20894 |
711.2 |
-4.7 |
0.416 |
14 |
1 |
0 |
0.244 |
10 |
|
E |
78 |
22 |
20846 |
◊ |
A |
x,y,z |
1_555 |
65 |
16 |
20601 |
707.2 |
-3.2 |
0.545 |
14 |
2 |
0 |
0.244 |
11 |
|
F |
70 |
18 |
20697 |
◊ |
D |
x,y,z |
1_555 |
79 |
23 |
20656 |
705.3 |
-4.3 |
0.403 |
11 |
3 |
0 |
0.244 |
12 |
|
L |
79 |
22 |
20542 |
◊ |
H |
x,y,z |
1_555 |
66 |
16 |
20492 |
700.8 |
-4.7 |
0.437 |
16 |
1 |
0 |
0.244 |
| Average: |
723.0 |
-3.7 |
0.492 |
14 |
2 |
0 |
0.244 |
| 2 |
13 |
|
L |
80 |
14 |
20542 |
◊ |
G |
x,y,z |
1_555 |
89 |
18 |
20894 |
722.8 |
-13.6 |
0.053 |
0 |
0 |
0 |
0.045 |
| 3 |
14 |
|
K |
67 |
13 |
21123 |
◊ |
H |
x,y,z |
1_555 |
63 |
13 |
20492 |
619.1 |
-10.7 |
0.058 |
0 |
0 |
0 |
0.036 |
| 4 |
15 |
|
[HEM]I:601 |
43 |
1 |
833 |
f |
I |
x,y,z |
1_555 |
88 |
35 |
20506 |
596.1 |
-23.5 |
0.254 |
8 |
0 |
0 |
0.570 |
16 |
|
[HEM]K:601 |
43 |
1 |
826 |
f |
K |
x,y,z |
1_555 |
90 |
35 |
21123 |
594.3 |
-19.5 |
0.588 |
10 |
0 |
0 |
0.570 |
17 |
|
[HEM]C:601 |
43 |
1 |
831 |
f |
C |
x,y,z |
1_555 |
83 |
34 |
20371 |
593.3 |
-20.4 |
0.522 |
8 |
0 |
0 |
0.570 |
18 |
|
[HEM]D:601 |
43 |
1 |
825 |
f |
D |
x,y,z |
1_555 |
85 |
35 |
20656 |
590.6 |
-21.7 |
0.387 |
10 |
0 |
0 |
0.570 |
19 |
|
[HEM]J:601 |
43 |
1 |
825 |
f |
J |
x,y,z |
1_555 |
85 |
34 |
20654 |
589.9 |
-21.9 |
0.350 |
9 |
0 |
0 |
0.570 |
20 |
|
[HEM]B:601 |
43 |
1 |
829 |
f |
B |
x,y,z |
1_555 |
85 |
34 |
20623 |
588.8 |
-21.8 |
0.398 |
9 |
0 |
0 |
0.570 |
21 |
|
[HEM]H:601 |
43 |
1 |
840 |
f |
H |
x,y,z |
1_555 |
85 |
32 |
20492 |
588.4 |
-21.7 |
0.409 |
9 |
0 |
0 |
0.570 |
22 |
|
[HEM]F:601 |
43 |
1 |
821 |
f |
F |
x,y,z |
1_555 |
89 |
34 |
20697 |
585.7 |
-23.1 |
0.270 |
8 |
0 |
0 |
0.570 |
23 |
|
[HEM]L:601 |
43 |
1 |
838 |
f |
L |
x,y,z |
1_555 |
82 |
35 |
20542 |
585.2 |
-17.7 |
0.693 |
8 |
0 |
0 |
0.570 |
24 |
|
[HEM]A:601 |
43 |
1 |
827 |
f |
A |
x,y,z |
1_555 |
81 |
30 |
20601 |
583.9 |
-21.8 |
0.380 |
6 |
0 |
0 |
0.570 |
25 |
|
[HEM]E:601 |
43 |
1 |
826 |
f |
E |
x,y,z |
1_555 |
87 |
35 |
20846 |
583.8 |
-19.4 |
0.593 |
10 |
0 |
0 |
0.570 |
26 |
|
[HEM]G:601 |
43 |
1 |
837 |
f |
G |
x,y,z |
1_555 |
75 |
31 |
20894 |
583.4 |
-23.2 |
0.246 |
9 |
0 |
0 |
0.570 |
| Average: |
588.6 |
-21.3 |
0.424 |
9 |
0 |
0 |
0.570 |
| 5 |
27 |
|
B |
58 |
12 |
20623 |
◊ |
A |
x,y,z |
1_555 |
58 |
12 |
20601 |
582.1 |
-11.1 |
0.034 |
0 |
0 |
0 |
0.119 |
28 |
|
F |
60 |
12 |
20697 |
◊ |
C |
x,y,z |
1_555 |
61 |
13 |
20371 |
578.1 |
-12.0 |
0.022 |
0 |
0 |
0 |
0.119 |
29 |
|
J |
60 |
13 |
20654 |
◊ |
I |
x,y,z |
1_555 |
56 |
11 |
20506 |
568.4 |
-12.6 |
0.013 |
0 |
0 |
0 |
0.119 |
30 |
|
E |
60 |
12 |
20846 |
◊ |
D |
x,y,z |
1_555 |
62 |
13 |
20656 |
555.7 |
-13.2 |
0.011 |
0 |
0 |
0 |
0.119 |
| Average: |
571.1 |
-12.2 |
0.020 |
0 |
0 |
0 |
0.119 |
| 6 |
31 |
|
F |
68 |
23 |
20697 |
◊ |
K |
-x,y-1/2,-z |
2_545 |
62 |
19 |
21123 |
579.6 |
-1.1 |
0.678 |
3 |
1 |
0 |
0.000 |
32 |
|
C |
59 |
21 |
20371 |
◊ |
J |
x-1,y,z-1 |
1_454 |
53 |
16 |
20654 |
509.3 |
-4.6 |
0.341 |
1 |
0 |
0 |
0.000 |
33 |
|
I |
55 |
16 |
20506 |
◊ |
D |
x,y,z |
1_555 |
59 |
21 |
20656 |
473.2 |
-1.0 |
0.613 |
4 |
2 |
0 |
0.000 |
| Average: |
520.7 |
-2.2 |
0.544 |
3 |
1 |
0 |
0.000 |
| 7 |
34 |
|
C |
50 |
16 |
20371 |
◊ |
D |
x-1,y,z |
1_455 |
51 |
16 |
20656 |
460.3 |
-4.0 |
0.387 |
0 |
0 |
0 |
0.000 |
| 8 |
35 |
|
A |
46 |
15 |
20601 |
◊ |
K |
x-1,y,z-1 |
1_454 |
46 |
14 |
21123 |
390.9 |
-3.5 |
0.402 |
1 |
0 |
0 |
0.000 |
36 |
|
D |
46 |
13 |
20656 |
◊ |
G |
-x,y-1/2,-z |
2_545 |
36 |
11 |
20894 |
343.5 |
-2.7 |
0.436 |
2 |
1 |
0 |
0.000 |
37 |
|
L |
33 |
11 |
20542 |
◊ |
B |
x,y,z |
1_555 |
44 |
14 |
20623 |
298.6 |
-3.4 |
0.381 |
0 |
0 |
0 |
0.000 |
| Average: |
344.3 |
-3.2 |
0.406 |
1 |
0 |
0 |
0.000 |
| 9 |
38 |
|
F |
31 |
9 |
20697 |
◊ |
J |
x,y,z-1 |
1_554 |
41 |
15 |
20654 |
329.0 |
-1.0 |
0.591 |
2 |
2 |
0 |
0.000 |
39 |
|
E |
31 |
9 |
20846 |
◊ |
I |
x-1,y,z |
1_455 |
36 |
13 |
20506 |
311.7 |
-1.0 |
0.597 |
2 |
2 |
0 |
0.000 |
40 |
|
B |
31 |
13 |
20623 |
◊ |
G |
x,y,z-1 |
1_554 |
27 |
9 |
20894 |
271.7 |
1.3 |
0.813 |
3 |
1 |
0 |
0.000 |
| Average: |
304.1 |
-0.2 |
0.667 |
2 |
2 |
0 |
0.000 |
| 10 |
41 |
|
[0T3]J:602 |
17 |
1 |
410 |
f |
J |
x,y,z |
1_555 |
44 |
17 |
20654 |
271.2 |
-7.1 |
0.156 |
0 |
0 |
0 |
0.157 |
42 |
|
[0T3]K:602 |
17 |
1 |
412 |
f |
K |
x,y,z |
1_555 |
38 |
16 |
21123 |
268.7 |
-7.1 |
0.137 |
0 |
0 |
0 |
0.157 |
43 |
|
[0T3]I:602 |
17 |
1 |
408 |
f |
I |
x,y,z |
1_555 |
43 |
17 |
20506 |
266.2 |
-7.3 |
0.128 |
0 |
0 |
0 |
0.157 |
44 |
|
[0T3]G:602 |
17 |
1 |
407 |
f |
G |
x,y,z |
1_555 |
43 |
18 |
20894 |
266.1 |
-6.4 |
0.225 |
0 |
0 |
0 |
0.157 |
45 |
|
[0T3]D:602 |
17 |
1 |
409 |
f |
D |
x,y,z |
1_555 |
36 |
18 |
20656 |
265.5 |
-7.2 |
0.093 |
0 |
0 |
0 |
0.157 |
46 |
|
[0T3]H:602 |
17 |
1 |
410 |
f |
H |
x,y,z |
1_555 |
42 |
17 |
20492 |
265.3 |
-7.1 |
0.130 |
0 |
0 |
0 |
0.157 |
47 |
|
[0T3]B:602 |
17 |
1 |
409 |
f |
B |
x,y,z |
1_555 |
41 |
17 |
20623 |
263.9 |
-7.2 |
0.121 |
0 |
0 |
0 |
0.157 |
48 |
|
[0T3]C:602 |
17 |
1 |
409 |
f |
C |
x,y,z |
1_555 |
38 |
17 |
20371 |
263.7 |
-7.1 |
0.111 |
0 |
0 |
0 |
0.157 |
49 |
|
[0T3]E:602 |
17 |
1 |
412 |
f |
E |
x,y,z |
1_555 |
38 |
16 |
20846 |
262.3 |
-6.3 |
0.204 |
0 |
0 |
0 |
0.157 |
50 |
|
[0T3]A:602 |
17 |
1 |
410 |
f |
A |
x,y,z |
1_555 |
33 |
15 |
20601 |
258.1 |
-6.2 |
0.159 |
0 |
0 |
0 |
0.157 |
51 |
|
[0T3]F:602 |
17 |
1 |
409 |
f |
F |
x,y,z |
1_555 |
40 |
17 |
20697 |
257.2 |
-6.2 |
0.230 |
0 |
0 |
0 |
0.157 |
52 |
|
[0T3]L:602 |
17 |
1 |
409 |
f |
L |
x,y,z |
1_555 |
39 |
16 |
20542 |
256.2 |
-6.2 |
0.233 |
0 |
0 |
0 |
0.157 |
| Average: |
263.7 |
-6.8 |
0.161 |
0 |
0 |
0 |
0.157 |
| 11 |
53 |
|
F |
26 |
9 |
20697 |
◊ |
H |
x-1,y,z-1 |
1_454 |
33 |
10 |
20492 |
238.9 |
-2.0 |
0.393 |
0 |
0 |
0 |
0.000 |
54 |
|
G |
31 |
10 |
20894 |
◊ |
E |
x,y,z |
1_555 |
27 |
9 |
20846 |
226.7 |
-1.4 |
0.482 |
1 |
0 |
0 |
0.000 |
55 |
|
C |
27 |
10 |
20371 |
◊ |
L |
-x,y-1/2,-z |
2_545 |
32 |
11 |
20542 |
218.9 |
-1.5 |
0.523 |
0 |
0 |
0 |
0.000 |
| Average: |
228.2 |
-1.6 |
0.466 |
0 |
0 |
0 |
0.000 |
| 12 |
56 |
|
A |
25 |
11 |
20601 |
◊ |
H |
x-1,y,z |
1_455 |
25 |
7 |
20492 |
211.7 |
1.0 |
0.776 |
2 |
1 |
0 |
0.000 |
| 13 |
57 |
|
E |
19 |
6 |
20846 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
18 |
6 |
20601 |
206.5 |
-5.6 |
0.026 |
0 |
0 |
0 |
0.000 |
| 14 |
58 |
|
E |
24 |
9 |
20846 |
◊ |
L |
-x,y-1/2,-z |
2_545 |
23 |
9 |
20542 |
204.3 |
-0.5 |
0.488 |
1 |
0 |
0 |
0.000 |
59 |
|
B |
24 |
9 |
20623 |
◊ |
H |
x-1,y,z-1 |
1_454 |
18 |
7 |
20492 |
197.2 |
-1.8 |
0.328 |
1 |
0 |
0 |
0.000 |
60 |
|
G |
25 |
10 |
20894 |
◊ |
A |
x,y,z |
1_555 |
27 |
9 |
20601 |
190.8 |
-1.1 |
0.489 |
2 |
0 |
0 |
0.000 |
| Average: |
197.4 |
-1.2 |
0.435 |
1 |
0 |
0 |
0.000 |
| 15 |
61 |
|
C |
25 |
10 |
20371 |
◊ |
I |
x-1,y,z |
1_455 |
17 |
5 |
20506 |
182.9 |
2.7 |
0.899 |
3 |
2 |
0 |
0.000 |
62 |
|
D |
15 |
6 |
20656 |
◊ |
J |
x,y,z-1 |
1_554 |
12 |
5 |
20654 |
125.3 |
0.3 |
0.683 |
1 |
0 |
0 |
0.000 |
| Average: |
154.1 |
1.5 |
0.791 |
2 |
1 |
0 |
0.000 |
| 16 |
63 |
|
[0T3]L:602 |
7 |
1 |
409 |
f |
[HEM]L:601 |
x,y,z |
1_555 |
25 |
1 |
838 |
80.4 |
-2.5 |
0.869 |
0 |
0 |
0 |
0.054 |
64 |
|
[0T3]A:602 |
7 |
1 |
410 |
cf |
[HEM]A:601 |
x,y,z |
1_555 |
22 |
1 |
827 |
78.8 |
-2.4 |
0.873 |
0 |
0 |
0 |
0.054 |
65 |
|
[0T3]H:602 |
7 |
1 |
410 |
f |
[HEM]H:601 |
x,y,z |
1_555 |
24 |
1 |
840 |
78.4 |
-2.4 |
0.879 |
0 |
0 |
0 |
0.054 |
66 |
|
[0T3]C:602 |
7 |
1 |
409 |
f |
[HEM]C:601 |
x,y,z |
1_555 |
23 |
1 |
831 |
76.7 |
-2.4 |
0.888 |
0 |
0 |
0 |
0.054 |
67 |
|
[0T3]B:602 |
7 |
1 |
409 |
cf |
[HEM]B:601 |
x,y,z |
1_555 |
23 |
1 |
829 |
76.6 |
-2.4 |
0.886 |
0 |
0 |
0 |
0.054 |
68 |
|
[0T3]E:602 |
6 |
1 |
412 |
f |
[HEM]E:601 |
x,y,z |
1_555 |
24 |
1 |
826 |
75.8 |
-2.3 |
0.856 |
0 |
0 |
0 |
0.054 |
69 |
|
[0T3]D:602 |
7 |
1 |
409 |
f |
[HEM]D:601 |
x,y,z |
1_555 |
24 |
1 |
825 |
75.5 |
-2.3 |
0.886 |
0 |
0 |
0 |
0.054 |
70 |
|
[0T3]G:602 |
7 |
1 |
407 |
f |
[HEM]G:601 |
x,y,z |
1_555 |
24 |
1 |
837 |
75.0 |
-2.4 |
0.883 |
0 |
0 |
0 |
0.054 |
71 |
|
[0T3]J:602 |
5 |
1 |
410 |
f |
[HEM]J:601 |
x,y,z |
1_555 |
24 |
1 |
825 |
74.3 |
-2.3 |
0.833 |
0 |
0 |
0 |
0.054 |
72 |
|
[0T3]F:602 |
7 |
1 |
409 |
f |
[HEM]F:601 |
x,y,z |
1_555 |
23 |
1 |
821 |
74.2 |
-2.3 |
0.894 |
0 |
0 |
0 |
0.054 |
73 |
|
[0T3]I:602 |
7 |
1 |
408 |
f |
[HEM]I:601 |
x,y,z |
1_555 |
23 |
1 |
833 |
74.1 |
-2.2 |
0.892 |
0 |
0 |
0 |
0.054 |
74 |
|
[0T3]K:602 |
7 |
1 |
412 |
f |
[HEM]K:601 |
x,y,z |
1_555 |
23 |
1 |
826 |
73.0 |
-2.2 |
0.899 |
0 |
0 |
0 |
0.054 |
| Average: |
76.1 |
-2.3 |
0.878 |
0 |
0 |
0 |
0.054 |
| 17 |
75 |
|
J |
7 |
3 |
20654 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
4 |
1 |
20623 |
67.8 |
-1.0 |
0.270 |
1 |
0 |
0 |
0.000 |
| 18 |
76 |
|
G |
6 |
2 |
20894 |
◊ |
H |
x-1,y,z |
1_455 |
6 |
2 |
20492 |
52.8 |
0.5 |
0.703 |
0 |
0 |
0 |
0.000 |
| 19 |
77 |
|
D |
5 |
3 |
20656 |
◊ |
H |
-x+1,y-1/2,-z |
2_645 |
7 |
4 |
20492 |
46.8 |
0.8 |
0.777 |
0 |
0 |
0 |
0.000 |
| 20 |
78 |
|
A |
3 |
1 |
20601 |
◊ |
L |
x-1,y,z |
1_455 |
5 |
3 |
20542 |
32.5 |
0.6 |
0.820 |
0 |
0 |
0 |
0.000 |
| 21 |
79 |
|
F |
3 |
1 |
20697 |
◊ |
I |
x-1,y,z-1 |
1_454 |
2 |
1 |
20506 |
22.0 |
0.4 |
0.507 |
0 |
0 |
0 |
0.000 |
80 |
|
C |
1 |
1 |
20371 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
1 |
1 |
20492 |
5.7 |
-0.2 |
0.288 |
0 |
0 |
0 |
0.000 |
81 |
|
J |
1 |
1 |
20654 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
20846 |
2.9 |
0.1 |
0.567 |
0 |
0 |
0 |
0.000 |
| Average: |
10.2 |
0.1 |
0.454 |
0 |
0 |
0 |
0.000 |
| 22 |
82 |
|
J |
7 |
3 |
20654 |
◊ |
K |
-x+1,y-1/2,-z+1 |
2_646 |
5 |
2 |
21123 |
21.1 |
-0.4 |
0.510 |
0 |
0 |
0 |
0.000 |
| 23 |
83 |
|
E |
2 |
1 |
20846 |
◊ |
H |
x-1,y,z |
1_455 |
2 |
1 |
20492 |
12.8 |
-0.0 |
0.485 |
0 |
0 |
0 |
0.000 |
84 |
|
F |
1 |
1 |
20697 |
◊ |
G |
x,y,z-1 |
1_554 |
1 |
1 |
20894 |
11.1 |
0.4 |
0.893 |
0 |
0 |
0 |
0.000 |
| Average: |
12.0 |
0.2 |
0.689 |
0 |
0 |
0 |
0.000 |
| 24 |
85 |
|
I |
3 |
1 |
20506 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
1 |
1 |
20601 |
10.6 |
-0.1 |
0.365 |
0 |
0 |
0 |
0.000 |
|