| ## |
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 |
195 |
51 |
9701 |
◊ |
A |
x,y,z |
1_555 |
191 |
51 |
9640 |
1898.4 |
-12.5 |
0.691 |
28 |
27 |
0 |
0.525 |
2 |
|
J |
193 |
52 |
9750 |
◊ |
I |
x,y,z |
1_555 |
201 |
50 |
9686 |
1889.0 |
-12.7 |
0.715 |
27 |
28 |
0 |
0.525 |
3 |
|
H |
192 |
51 |
9691 |
◊ |
G |
x,y,z |
1_555 |
192 |
50 |
9756 |
1880.9 |
-12.2 |
0.700 |
27 |
27 |
0 |
0.525 |
4 |
|
F |
192 |
51 |
9653 |
◊ |
E |
x,y,z |
1_555 |
188 |
49 |
9552 |
1862.4 |
-14.0 |
0.674 |
25 |
26 |
0 |
0.525 |
5 |
|
D |
188 |
50 |
9564 |
◊ |
C |
x,y,z |
1_555 |
190 |
51 |
9632 |
1847.2 |
-13.1 |
0.700 |
25 |
25 |
0 |
0.525 |
6 |
|
L |
186 |
51 |
9655 |
◊ |
K |
x,y,z |
1_555 |
187 |
51 |
9574 |
1844.8 |
-12.2 |
0.717 |
27 |
26 |
0 |
0.525 |
| Average: |
1870.5 |
-12.8 |
0.699 |
27 |
27 |
0 |
0.525 |
| 2 |
7 |
|
L |
94 |
26 |
9655 |
◊ |
B |
x,y,z |
1_555 |
87 |
18 |
9701 |
830.5 |
-14.2 |
0.126 |
8 |
1 |
0 |
0.706 |
8 |
|
D |
89 |
18 |
9564 |
◊ |
A |
x,y,z |
1_555 |
90 |
23 |
9640 |
824.9 |
-13.7 |
0.155 |
5 |
0 |
0 |
0.706 |
9 |
|
F |
88 |
18 |
9653 |
◊ |
D |
x,y,z |
1_555 |
95 |
25 |
9564 |
823.7 |
-14.2 |
0.140 |
7 |
0 |
0 |
0.706 |
10 |
|
H |
89 |
18 |
9691 |
◊ |
E |
x,y,z |
1_555 |
94 |
24 |
9552 |
822.6 |
-14.3 |
0.142 |
4 |
0 |
0 |
0.706 |
11 |
|
K |
87 |
18 |
9574 |
◊ |
C |
x,y,z |
1_555 |
93 |
24 |
9632 |
822.0 |
-14.4 |
0.129 |
8 |
0 |
0 |
0.706 |
12 |
|
F |
93 |
25 |
9653 |
◊ |
A |
x,y,z |
1_555 |
90 |
18 |
9640 |
821.8 |
-14.6 |
0.136 |
3 |
0 |
0 |
0.706 |
13 |
|
I |
89 |
18 |
9686 |
◊ |
B |
x,y,z |
1_555 |
93 |
24 |
9701 |
821.6 |
-14.3 |
0.109 |
4 |
0 |
0 |
0.706 |
14 |
|
J |
84 |
18 |
9750 |
◊ |
H |
x,y,z |
1_555 |
93 |
25 |
9691 |
818.8 |
-14.1 |
0.135 |
4 |
0 |
0 |
0.706 |
15 |
|
G |
90 |
24 |
9756 |
◊ |
C |
x,y,z |
1_555 |
87 |
18 |
9632 |
816.9 |
-14.3 |
0.124 |
3 |
0 |
0 |
0.706 |
16 |
|
L |
88 |
18 |
9655 |
◊ |
I |
x,y,z |
1_555 |
93 |
25 |
9686 |
815.5 |
-14.2 |
0.129 |
4 |
0 |
0 |
0.706 |
17 |
|
K |
93 |
23 |
9574 |
◊ |
G |
x,y,z |
1_555 |
88 |
18 |
9756 |
813.6 |
-14.1 |
0.132 |
4 |
0 |
0 |
0.706 |
18 |
|
J |
92 |
24 |
9750 |
◊ |
E |
x,y,z |
1_555 |
86 |
17 |
9552 |
812.5 |
-13.8 |
0.157 |
8 |
0 |
0 |
0.706 |
| Average: |
820.4 |
-14.2 |
0.134 |
5 |
0 |
0 |
0.706 |
| 3 |
19 |
|
J |
86 |
22 |
9750 |
◊ |
G |
x,y,z |
1_555 |
74 |
22 |
9756 |
752.7 |
-4.6 |
0.657 |
8 |
9 |
0 |
0.594 |
20 |
|
I |
85 |
22 |
9686 |
◊ |
A |
x,y,z |
1_555 |
73 |
21 |
9640 |
748.1 |
-4.7 |
0.646 |
9 |
9 |
0 |
0.594 |
21 |
|
H |
86 |
23 |
9691 |
◊ |
F |
x,y,z |
1_555 |
74 |
22 |
9653 |
741.6 |
-4.8 |
0.667 |
8 |
10 |
0 |
0.594 |
22 |
|
D |
82 |
22 |
9564 |
◊ |
B |
x,y,z |
1_555 |
73 |
22 |
9701 |
740.5 |
-4.9 |
0.616 |
8 |
9 |
0 |
0.594 |
23 |
|
L |
79 |
22 |
9655 |
◊ |
J |
x,y,z |
1_555 |
73 |
21 |
9750 |
736.3 |
-5.1 |
0.634 |
8 |
9 |
0 |
0.594 |
24 |
|
E |
74 |
22 |
9552 |
◊ |
A |
x,y,z |
1_555 |
81 |
22 |
9640 |
735.8 |
-5.0 |
0.646 |
8 |
9 |
0 |
0.594 |
25 |
|
L |
72 |
22 |
9655 |
◊ |
G |
x,y,z |
1_555 |
82 |
21 |
9756 |
734.8 |
-5.0 |
0.613 |
8 |
9 |
0 |
0.594 |
26 |
|
F |
83 |
22 |
9653 |
◊ |
C |
x,y,z |
1_555 |
74 |
21 |
9632 |
734.7 |
-4.9 |
0.665 |
8 |
8 |
0 |
0.594 |
27 |
|
K |
78 |
21 |
9574 |
◊ |
D |
x,y,z |
1_555 |
75 |
22 |
9564 |
733.1 |
-5.0 |
0.624 |
8 |
9 |
0 |
0.594 |
28 |
|
H |
73 |
21 |
9691 |
◊ |
C |
x,y,z |
1_555 |
81 |
22 |
9632 |
726.7 |
-5.0 |
0.644 |
7 |
9 |
0 |
0.594 |
29 |
|
K |
75 |
21 |
9574 |
◊ |
B |
x,y,z |
1_555 |
83 |
21 |
9701 |
718.0 |
-5.7 |
0.570 |
6 |
9 |
0 |
0.594 |
30 |
|
I |
75 |
23 |
9686 |
◊ |
E |
x,y,z |
1_555 |
83 |
22 |
9552 |
717.2 |
-5.0 |
0.627 |
5 |
9 |
0 |
0.594 |
| Average: |
735.0 |
-5.0 |
0.634 |
8 |
9 |
0 |
0.594 |
| 4 |
31 |
|
E |
35 |
11 |
9552 |
◊ |
K |
-x+1/2,-y,z-1/2 |
2_554 |
42 |
13 |
9574 |
314.7 |
-0.9 |
0.760 |
5 |
5 |
0 |
0.004 |
| 5 |
32 |
|
I |
36 |
12 |
9686 |
◊ |
D |
-x+1/2,-y,z-1/2 |
2_554 |
36 |
11 |
9564 |
302.1 |
-3.7 |
0.453 |
3 |
0 |
0 |
0.005 |
| 6 |
33 |
|
L |
31 |
10 |
9655 |
◊ |
H |
-x,y-1/2,-z+1/2 |
4_545 |
19 |
7 |
9691 |
225.6 |
-1.1 |
0.449 |
4 |
3 |
0 |
0.000 |
34 |
|
J |
18 |
7 |
9750 |
◊ |
C |
-x,y-1/2,-z+1/2 |
4_545 |
24 |
8 |
9632 |
212.0 |
-1.3 |
0.407 |
3 |
4 |
0 |
0.000 |
| Average: |
218.8 |
-1.2 |
0.428 |
4 |
4 |
0 |
0.000 |
| 7 |
35 |
|
I |
30 |
9 |
9686 |
◊ |
K |
-x+1/2,-y,z-1/2 |
2_554 |
30 |
6 |
9574 |
220.7 |
-3.4 |
0.390 |
0 |
0 |
0 |
0.003 |
| 8 |
36 |
|
G |
18 |
8 |
9756 |
◊ |
B |
x-1,y,z |
1_455 |
17 |
4 |
9701 |
134.3 |
0.2 |
0.710 |
3 |
0 |
0 |
0.000 |
| 9 |
37 |
|
B |
7 |
1 |
9701 |
◊ |
H |
-x,y-1/2,-z+1/2 |
4_545 |
12 |
5 |
9691 |
97.2 |
-1.0 |
0.473 |
0 |
0 |
0 |
0.000 |
| 10 |
38 |
|
G |
11 |
5 |
9756 |
◊ |
A |
x-1,y,z |
1_455 |
20 |
6 |
9640 |
94.1 |
2.3 |
0.881 |
1 |
0 |
0 |
0.000 |
| 11 |
39 |
|
[FE]K:1200 |
1 |
1 |
137 |
◊ |
K |
x,y,z |
1_555 |
6 |
2 |
9574 |
53.8 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.237 |
40 |
|
[FE]I:1200 |
1 |
1 |
137 |
◊ |
I |
x,y,z |
1_555 |
6 |
2 |
9686 |
53.5 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.237 |
41 |
|
[FE]L:1200 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
6 |
2 |
9655 |
53.3 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.237 |
42 |
|
[FE]F:1200 |
1 |
1 |
137 |
◊ |
F |
x,y,z |
1_555 |
6 |
2 |
9653 |
53.2 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.237 |
43 |
|
[FE]B:1200 |
1 |
1 |
137 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
9701 |
53.2 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.237 |
44 |
|
[FE]E:1200 |
1 |
1 |
137 |
◊ |
E |
x,y,z |
1_555 |
6 |
2 |
9552 |
53.1 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.237 |
45 |
|
[FE]H:1200 |
1 |
1 |
137 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
9691 |
53.1 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.237 |
46 |
|
[FE]D:1200 |
1 |
1 |
137 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
9564 |
53.1 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.237 |
47 |
|
[FE]G:1200 |
1 |
1 |
137 |
◊ |
G |
x,y,z |
1_555 |
6 |
2 |
9756 |
53.0 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.237 |
48 |
|
[FE]J:1201 |
1 |
1 |
137 |
◊ |
J |
x,y,z |
1_555 |
6 |
2 |
9750 |
53.0 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.237 |
49 |
|
[FE]C:1200 |
1 |
1 |
137 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
9632 |
52.8 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.237 |
50 |
|
[FE]A:1200 |
1 |
1 |
137 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
9640 |
52.8 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.237 |
| Average: |
53.2 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.237 |
| 12 |
51 |
|
[FE]G:1200 |
1 |
1 |
137 |
f |
H |
x,y,z |
1_555 |
8 |
5 |
9691 |
50.7 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.414 |
52 |
|
[FE]A:1200 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
9701 |
50.5 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.414 |
53 |
|
[FE]C:1200 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
8 |
5 |
9564 |
50.4 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.414 |
54 |
|
[FE]B:1200 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
9640 |
50.4 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.414 |
55 |
|
[FE]L:1200 |
1 |
1 |
137 |
f |
K |
x,y,z |
1_555 |
8 |
5 |
9574 |
50.3 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.414 |
56 |
|
[FE]F:1200 |
1 |
1 |
137 |
f |
E |
x,y,z |
1_555 |
8 |
5 |
9552 |
50.1 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.414 |
57 |
|
[FE]E:1200 |
1 |
1 |
137 |
f |
F |
x,y,z |
1_555 |
8 |
5 |
9653 |
50.0 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.414 |
58 |
|
[FE]K:1200 |
1 |
1 |
137 |
f |
L |
x,y,z |
1_555 |
8 |
5 |
9655 |
50.0 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.414 |
59 |
|
[FE]H:1200 |
1 |
1 |
137 |
f |
G |
x,y,z |
1_555 |
8 |
5 |
9756 |
50.0 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.414 |
60 |
|
[FE]D:1200 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
9632 |
49.9 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.414 |
61 |
|
[FE]I:1200 |
1 |
1 |
137 |
f |
J |
x,y,z |
1_555 |
8 |
5 |
9750 |
49.8 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.414 |
62 |
|
[FE]J:1201 |
1 |
1 |
137 |
f |
I |
x,y,z |
1_555 |
8 |
5 |
9686 |
49.8 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.414 |
| Average: |
50.2 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.414 |
| 13 |
63 |
|
F |
3 |
2 |
9653 |
◊ |
A |
x-1/2,-y+1/2,-z |
3_455 |
6 |
1 |
9640 |
44.6 |
-0.9 |
0.274 |
0 |
0 |
0 |
0.000 |
| 14 |
64 |
|
[NA]L:1300 |
1 |
1 |
125 |
f |
L |
x,y,z |
1_555 |
8 |
4 |
9655 |
43.9 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.166 |
65 |
|
[NA]J:1300 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
8 |
4 |
9756 |
42.9 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.166 |
| Average: |
43.4 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.166 |
| 15 |
66 |
|
F |
4 |
2 |
9653 |
x |
F |
x-1/2,-y+1/2,-z |
3_455 |
6 |
3 |
9653 |
41.5 |
0.7 |
0.834 |
1 |
0 |
0 |
0.000 |
| 16 |
67 |
|
[NA]K:1300 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
9564 |
35.5 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.195 |
68 |
|
[NA]C:1300 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
6 |
3 |
9691 |
35.2 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.195 |
69 |
|
[NA]C:1300 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
6 |
3 |
9653 |
35.0 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.195 |
70 |
|
[NA]K:1300 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
9701 |
34.9 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.195 |
71 |
|
[NA]C:1300 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
9632 |
34.6 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.195 |
72 |
|
[NA]K:1300 |
1 |
1 |
125 |
◊ |
K |
x,y,z |
1_555 |
5 |
2 |
9574 |
32.2 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.195 |
| Average: |
34.6 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.195 |
| 17 |
73 |
|
J |
6 |
5 |
9750 |
◊ |
K |
-x,y-1/2,-z+1/2 |
4_545 |
7 |
1 |
9574 |
33.3 |
-0.6 |
0.487 |
0 |
0 |
0 |
0.000 |
| 18 |
74 |
|
[NA]L:1300 |
1 |
1 |
125 |
◊ |
K |
x,y,z |
1_555 |
2 |
2 |
9574 |
10.2 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.018 |
75 |
|
[NA]J:1300 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
9691 |
8.0 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.018 |
| Average: |
9.1 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.018 |
| 19 |
76 |
|
[FE]I:1200 |
1 |
1 |
137 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
9552 |
1.8 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.007 |
77 |
|
[FE]C:1200 |
1 |
1 |
137 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
9653 |
1.8 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.007 |
78 |
|
[FE]G:1200 |
1 |
1 |
137 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
9750 |
1.6 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.007 |
79 |
|
[FE]D:1200 |
1 |
1 |
137 |
◊ |
K |
x,y,z |
1_555 |
2 |
2 |
9574 |
1.4 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.007 |
80 |
|
[FE]F:1200 |
1 |
1 |
137 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
9691 |
1.2 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.007 |
81 |
|
[FE]L:1200 |
1 |
1 |
137 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
9756 |
1.1 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.007 |
82 |
|
[FE]A:1200 |
1 |
1 |
137 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
9686 |
1.0 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.007 |
83 |
|
[FE]J:1201 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
1 |
1 |
9655 |
1.0 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.007 |
84 |
|
[FE]E:1200 |
1 |
1 |
137 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
9640 |
0.9 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.007 |
85 |
|
[FE]B:1200 |
1 |
1 |
137 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
9564 |
0.5 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.007 |
86 |
|
[FE]K:1200 |
1 |
1 |
137 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
9701 |
0.3 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.007 |
87 |
|
[FE]H:1200 |
1 |
1 |
137 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
9632 |
0.3 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.007 |
| Average: |
1.1 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.007 |
| 20 |
88 |
|
H |
1 |
1 |
9691 |
◊ |
B |
x-1,y,z |
1_455 |
1 |
1 |
9701 |
1.5 |
0.1 |
0.793 |
0 |
0 |
0 |
0.000 |
| 21 |
89 |
|
J |
1 |
1 |
9750 |
◊ |
H |
-x,y-1/2,-z+1/2 |
4_545 |
1 |
1 |
9691 |
0.3 |
-0.0 |
0.619 |
0 |
0 |
0 |
0.000 |
|