| ## |
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 |
|
G |
48 |
12 |
3994 |
◊ |
C |
x,y,z |
1_555 |
46 |
13 |
3975 |
429.7 |
-8.9 |
0.119 |
0 |
0 |
0 |
0.504 |
2 |
|
D |
43 |
12 |
3989 |
◊ |
B |
x,y,z |
1_555 |
47 |
13 |
3974 |
410.7 |
-7.4 |
0.188 |
0 |
0 |
0 |
0.504 |
| Average: |
420.2 |
-8.1 |
0.154 |
0 |
0 |
0 |
0.504 |
| 2 |
3 |
|
H |
46 |
10 |
3951 |
◊ |
E |
x,y,z |
1_555 |
44 |
10 |
3891 |
366.2 |
-2.4 |
0.555 |
5 |
2 |
0 |
0.165 |
4 |
|
F |
40 |
9 |
3996 |
◊ |
A |
x,y,z |
1_555 |
39 |
10 |
3967 |
316.0 |
0.1 |
0.703 |
3 |
2 |
0 |
0.165 |
| Average: |
341.1 |
-1.2 |
0.629 |
4 |
2 |
0 |
0.165 |
| 3 |
5 |
|
F |
40 |
10 |
3996 |
◊ |
D |
x,y,z |
1_555 |
37 |
12 |
3989 |
332.8 |
-1.3 |
0.532 |
5 |
1 |
0 |
0.168 |
6 |
|
C |
34 |
10 |
3975 |
◊ |
A |
x,y,z |
1_555 |
35 |
11 |
3967 |
314.7 |
-2.9 |
0.381 |
3 |
0 |
0 |
0.168 |
7 |
|
E |
34 |
10 |
3891 |
◊ |
B |
x,y,z |
1_555 |
31 |
9 |
3974 |
290.3 |
-3.6 |
0.300 |
4 |
0 |
0 |
0.168 |
8 |
|
H |
31 |
10 |
3951 |
◊ |
G |
x,y,z |
1_555 |
32 |
11 |
3994 |
268.9 |
-3.7 |
0.277 |
3 |
0 |
0 |
0.168 |
| Average: |
301.7 |
-2.9 |
0.372 |
4 |
0 |
0 |
0.168 |
| 4 |
9 |
|
A |
32 |
8 |
3967 |
◊ |
F |
-x-1,y-1/2,-z+1/2 |
3_445 |
33 |
10 |
3996 |
313.0 |
-1.8 |
0.486 |
1 |
4 |
0 |
0.000 |
| 5 |
10 |
|
C |
38 |
11 |
3975 |
◊ |
B |
x,y,z |
1_555 |
35 |
10 |
3974 |
285.5 |
0.4 |
0.746 |
5 |
8 |
0 |
0.252 |
11 |
|
G |
34 |
10 |
3994 |
◊ |
D |
x,y,z |
1_555 |
35 |
10 |
3989 |
281.4 |
0.5 |
0.748 |
4 |
9 |
0 |
0.252 |
| Average: |
283.5 |
0.5 |
0.747 |
5 |
9 |
0 |
0.252 |
| 6 |
12 |
|
C |
30 |
10 |
3975 |
◊ |
F |
-x,y-1/2,-z+1/2 |
3_545 |
20 |
6 |
3996 |
262.8 |
-4.1 |
0.202 |
0 |
2 |
0 |
0.089 |
| 7 |
13 |
|
B |
27 |
9 |
3974 |
◊ |
H |
x-1/2,-y+1/2,-z |
4_455 |
22 |
7 |
3951 |
257.2 |
-2.0 |
0.339 |
1 |
3 |
0 |
0.019 |
| 8 |
14 |
|
E |
29 |
9 |
3891 |
◊ |
H |
x-1/2,-y-1/2,-z |
4_445 |
26 |
6 |
3951 |
231.7 |
0.8 |
0.742 |
4 |
0 |
0 |
0.000 |
| 9 |
15 |
|
H |
25 |
9 |
3951 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
22 |
5 |
3967 |
222.8 |
1.8 |
0.789 |
2 |
2 |
0 |
0.000 |
| 10 |
16 |
|
D |
26 |
7 |
3989 |
◊ |
C |
x,y,z |
1_555 |
27 |
7 |
3975 |
208.8 |
-3.4 |
0.308 |
2 |
0 |
0 |
0.181 |
17 |
|
G |
25 |
7 |
3994 |
◊ |
B |
x,y,z |
1_555 |
27 |
7 |
3974 |
207.2 |
-3.6 |
0.294 |
2 |
0 |
0 |
0.181 |
| Average: |
208.0 |
-3.5 |
0.301 |
2 |
0 |
0 |
0.181 |
| 11 |
18 |
|
E |
18 |
7 |
3891 |
◊ |
A |
-x-1/2,-y,z-1/2 |
2_454 |
21 |
6 |
3967 |
198.4 |
1.3 |
0.785 |
4 |
3 |
0 |
0.000 |
| 12 |
19 |
|
F |
26 |
8 |
3996 |
◊ |
E |
x-1/2,-y+1/2,-z |
4_455 |
21 |
5 |
3891 |
187.9 |
2.2 |
0.857 |
1 |
3 |
0 |
0.000 |
| 13 |
20 |
|
G |
20 |
5 |
3994 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
22 |
8 |
3967 |
151.5 |
-0.4 |
0.609 |
0 |
0 |
0 |
0.005 |
| 14 |
21 |
|
H |
20 |
7 |
3951 |
◊ |
B |
x,y,z |
1_555 |
10 |
5 |
3974 |
142.5 |
-2.6 |
0.102 |
1 |
0 |
0 |
0.041 |
| 15 |
22 |
|
F |
19 |
7 |
3996 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
3975 |
127.5 |
-1.8 |
0.215 |
1 |
0 |
0 |
0.040 |
23 |
|
D |
10 |
4 |
3989 |
◊ |
A |
x,y,z |
1_555 |
20 |
7 |
3967 |
124.4 |
-2.2 |
0.172 |
1 |
0 |
0 |
0.040 |
24 |
|
G |
8 |
4 |
3994 |
◊ |
E |
x,y,z |
1_555 |
17 |
7 |
3891 |
120.1 |
-1.9 |
0.128 |
1 |
0 |
0 |
0.040 |
| Average: |
124.0 |
-2.0 |
0.172 |
1 |
0 |
0 |
0.040 |
| 16 |
25 |
|
C |
13 |
4 |
3975 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
14 |
4 |
3967 |
116.1 |
-1.1 |
0.463 |
1 |
0 |
0 |
0.017 |
| 17 |
26 |
|
D |
13 |
4 |
3989 |
◊ |
E |
x-1/2,-y+1/2,-z |
4_455 |
15 |
5 |
3891 |
115.5 |
-0.8 |
0.545 |
2 |
2 |
0 |
0.013 |
| 18 |
27 |
|
D |
18 |
5 |
3989 |
◊ |
H |
x-1,y,z |
1_455 |
14 |
6 |
3951 |
110.6 |
1.1 |
0.738 |
1 |
2 |
0 |
0.000 |
| 19 |
28 |
|
B |
6 |
4 |
3974 |
◊ |
E |
x-1/2,-y+1/2,-z |
4_455 |
8 |
3 |
3891 |
78.8 |
-2.0 |
0.194 |
0 |
0 |
0 |
0.013 |
| 20 |
29 |
|
H |
8 |
4 |
3951 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
3975 |
78.6 |
0.8 |
0.763 |
2 |
1 |
0 |
0.013 |
30 |
|
F |
13 |
5 |
3996 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
3974 |
57.1 |
-0.3 |
0.597 |
1 |
1 |
0 |
0.013 |
| Average: |
67.9 |
0.3 |
0.680 |
2 |
1 |
0 |
0.013 |
| 21 |
31 |
|
[CU]F:217 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
14 |
6 |
3996 |
68.5 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.170 |
| 22 |
32 |
|
[CU]F:219 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
8 |
6 |
3996 |
64.1 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.163 |
33 |
|
[CU]E:218 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
7 |
3 |
3951 |
32.9 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.163 |
| Average: |
48.5 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.163 |
| 23 |
34 |
|
E |
9 |
3 |
3891 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
3989 |
63.5 |
-0.2 |
0.561 |
1 |
1 |
0 |
0.011 |
35 |
|
G |
5 |
2 |
3994 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
3967 |
55.2 |
0.9 |
0.785 |
1 |
2 |
0 |
0.011 |
| Average: |
59.3 |
0.4 |
0.673 |
1 |
2 |
0 |
0.011 |
| 24 |
36 |
|
[CU]F:206 |
1 |
1 |
125 |
cf |
F |
x,y,z |
1_555 |
6 |
2 |
3996 |
50.7 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.395 |
37 |
|
[CU]E:205 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
5 |
2 |
3891 |
47.5 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.395 |
38 |
|
[CU]A:204 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
6 |
2 |
3967 |
46.9 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.395 |
39 |
|
[CU]C:202 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
5 |
2 |
3951 |
43.9 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.395 |
| Average: |
47.3 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.395 |
| 25 |
40 |
|
[CU]E:218 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
10 |
5 |
3891 |
47.7 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.208 |
| 26 |
41 |
|
[CU]F:206 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
3974 |
47.5 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.172 |
42 |
|
[CU]E:205 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
3989 |
46.1 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.172 |
43 |
|
[CU]A:204 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
5 |
2 |
3994 |
45.4 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.172 |
44 |
|
[CU]C:202 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
3975 |
43.1 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.172 |
| Average: |
45.5 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.172 |
| 27 |
45 |
|
[CU]A:213 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
3967 |
46.1 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.205 |
46 |
|
[CU]E:212 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
9 |
4 |
3951 |
44.8 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.205 |
47 |
|
[CU]A:213 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
9 |
4 |
3996 |
44.7 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.205 |
48 |
|
[CU]E:212 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
9 |
4 |
3891 |
44.5 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.205 |
| Average: |
45.0 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.205 |
| 28 |
49 |
|
[CU]C:201 |
1 |
1 |
125 |
c |
G |
x,y,z |
1_555 |
3 |
1 |
3994 |
44.6 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.496 |
50 |
|
[CU]C:201 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
3975 |
42.6 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.496 |
51 |
|
[CU]B:203 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
3974 |
41.7 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.496 |
52 |
|
[CU]B:203 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
3989 |
41.4 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.496 |
| Average: |
42.6 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.496 |
| 29 |
53 |
|
[CU]D:215 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
7 |
4 |
3994 |
44.1 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.780 |
54 |
|
[CU]B:214 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
7 |
4 |
3975 |
41.9 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.780 |
55 |
|
[CU]B:214 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
6 |
4 |
3974 |
38.5 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.780 |
56 |
|
[CU]D:215 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
6 |
4 |
3989 |
37.5 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.780 |
| Average: |
40.5 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.780 |
| 30 |
57 |
|
[CU]H:207 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
10 |
3 |
3951 |
42.7 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.169 |
58 |
|
[CU]A:208 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
3996 |
40.0 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.169 |
59 |
|
[CU]A:208 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
10 |
3 |
3967 |
37.9 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.169 |
60 |
|
[CU]H:207 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
10 |
3 |
3891 |
37.5 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.169 |
| Average: |
39.5 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.169 |
| 31 |
61 |
|
D |
7 |
2 |
3989 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
5 |
2 |
3974 |
40.5 |
1.0 |
0.799 |
0 |
0 |
0 |
0.000 |
| 32 |
62 |
|
[CU]H:209 |
1 |
1 |
125 |
f |
A |
-x,y-1/2,-z+1/2 |
3_545 |
4 |
3 |
3967 |
36.8 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.072 |
| 33 |
63 |
|
[CU]C:202 |
1 |
1 |
125 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
7 |
3 |
3967 |
25.0 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.000 |
| 34 |
64 |
|
[CU]H:209 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
3951 |
23.6 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 35 |
65 |
|
[CU]A:211 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
5 |
2 |
3994 |
19.3 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.041 |
66 |
|
[CU]D:216 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
3989 |
15.2 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.041 |
| Average: |
17.2 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.041 |
| 36 |
67 |
|
[CU]H:207 |
1 |
1 |
125 |
f |
[CU]E:212 |
x,y,z |
1_555 |
1 |
1 |
125 |
17.3 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.100 |
| 37 |
68 |
|
[CU]F:219 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
3989 |
16.4 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.022 |
69 |
|
[CU]E:218 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
3994 |
11.1 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.022 |
| Average: |
13.8 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.022 |
| 38 |
70 |
|
[CU]A:211 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
2 |
1 |
3967 |
16.3 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.032 |
71 |
|
[CU]D:216 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
1 |
1 |
3891 |
6.2 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.032 |
| Average: |
11.3 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.032 |
| 39 |
72 |
|
[CU]A:213 |
1 |
1 |
125 |
f |
[CU]A:208 |
x,y,z |
1_555 |
1 |
1 |
125 |
16.0 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.100 |
| 40 |
73 |
|
[CU]F:219 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
4 |
3 |
3967 |
15.7 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.021 |
| 41 |
74 |
|
[CU]A:211 |
1 |
1 |
125 |
f |
[CU]A:204 |
x,y,z |
1_555 |
1 |
1 |
125 |
13.7 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.050 |
| 42 |
75 |
|
[CU]C:210 |
1 |
1 |
125 |
f |
[CU]C:201 |
x,y,z |
1_555 |
1 |
1 |
125 |
12.3 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.050 |
| 43 |
76 |
|
[CU]C:210 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
3975 |
11.6 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.026 |
| 44 |
77 |
|
[CU]E:205 |
1 |
1 |
125 |
f |
[CU]D:216 |
x,y,z |
1_555 |
1 |
1 |
125 |
10.9 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.073 |
| 45 |
78 |
|
[CU]C:210 |
1 |
1 |
125 |
f |
F |
-x,y-1/2,-z+1/2 |
3_545 |
2 |
1 |
3996 |
10.0 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.024 |
| 46 |
79 |
|
[CU]A:211 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
3975 |
1.9 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.004 |
| 47 |
80 |
|
G |
1 |
1 |
3994 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
3975 |
1.8 |
0.1 |
0.717 |
0 |
0 |
0 |
0.000 |
|