| ## |
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 |
|
H |
128 |
33 |
6530 |
◊ |
G |
x,y,z |
1_555 |
141 |
41 |
15048 |
1267.4 |
-9.1 |
0.300 |
18 |
2 |
0 |
0.327 |
2 |
|
F |
127 |
34 |
6431 |
◊ |
E |
x,y,z |
1_555 |
134 |
40 |
15003 |
1239.9 |
-8.7 |
0.393 |
15 |
4 |
0 |
0.327 |
3 |
|
B |
126 |
34 |
6375 |
◊ |
A |
x,y,z |
1_555 |
135 |
41 |
15572 |
1227.7 |
-8.5 |
0.367 |
17 |
2 |
0 |
0.327 |
4 |
|
D |
125 |
34 |
6511 |
◊ |
C |
x,y,z |
1_555 |
136 |
39 |
15454 |
1188.8 |
-8.7 |
0.305 |
17 |
4 |
0 |
0.327 |
| Average: |
1231.0 |
-8.8 |
0.342 |
17 |
3 |
0 |
0.327 |
| 2 |
5 |
|
S |
67 |
10 |
1383 |
◊ |
G |
x,y,z |
1_555 |
122 |
37 |
15048 |
852.1 |
-8.3 |
0.479 |
21 |
1 |
0 |
0.921 |
6 |
|
P |
66 |
10 |
1371 |
◊ |
A |
x,y,z |
1_555 |
118 |
38 |
15572 |
848.3 |
-8.6 |
0.413 |
24 |
0 |
0 |
0.921 |
7 |
|
R |
69 |
10 |
1371 |
◊ |
E |
x,y,z |
1_555 |
116 |
36 |
15003 |
844.4 |
-7.8 |
0.568 |
24 |
2 |
0 |
0.921 |
8 |
|
Q |
68 |
10 |
1377 |
◊ |
C |
x,y,z |
1_555 |
117 |
38 |
15454 |
844.4 |
-8.2 |
0.427 |
24 |
0 |
0 |
0.921 |
| Average: |
847.3 |
-8.2 |
0.472 |
23 |
1 |
0 |
0.921 |
| 3 |
9 |
|
G |
77 |
19 |
15048 |
◊ |
C |
x,y,z |
1_555 |
75 |
17 |
15454 |
631.5 |
-4.3 |
0.420 |
4 |
6 |
0 |
0.000 |
10 |
|
E |
74 |
18 |
15003 |
◊ |
A |
x,y,z |
1_555 |
76 |
17 |
15572 |
625.5 |
-4.6 |
0.464 |
6 |
6 |
0 |
0.000 |
| Average: |
628.5 |
-4.4 |
0.442 |
5 |
6 |
0 |
0.000 |
| 4 |
11 |
|
G |
66 |
18 |
15048 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
63 |
18 |
15572 |
621.6 |
-1.7 |
0.588 |
11 |
0 |
0 |
0.033 |
12 |
|
C |
63 |
18 |
15454 |
◊ |
E |
-x,y-1/2,-z |
2_545 |
66 |
18 |
15003 |
614.3 |
-0.6 |
0.713 |
11 |
0 |
0 |
0.033 |
| Average: |
618.0 |
-1.1 |
0.650 |
11 |
0 |
0 |
0.033 |
| 5 |
13 |
|
C |
60 |
17 |
15454 |
◊ |
A |
x,y,z |
1_555 |
59 |
17 |
15572 |
473.6 |
-2.2 |
0.497 |
4 |
0 |
0 |
0.000 |
| 6 |
14 |
|
F |
36 |
10 |
6431 |
◊ |
A |
x-1,y,z-1 |
1_454 |
38 |
12 |
15572 |
316.6 |
-3.4 |
0.360 |
0 |
0 |
0 |
0.000 |
15 |
|
C |
37 |
12 |
15454 |
◊ |
H |
x,y,z-1 |
1_554 |
30 |
9 |
6530 |
274.6 |
-5.5 |
0.122 |
0 |
0 |
0 |
0.000 |
16 |
|
E |
16 |
5 |
15003 |
◊ |
B |
x-1,y,z-1 |
1_454 |
21 |
5 |
6375 |
141.8 |
-3.6 |
0.155 |
0 |
0 |
0 |
0.000 |
17 |
|
D |
10 |
4 |
6511 |
◊ |
G |
x,y,z-1 |
1_554 |
15 |
4 |
15048 |
97.9 |
-1.7 |
0.325 |
0 |
0 |
0 |
0.000 |
| Average: |
207.8 |
-3.5 |
0.240 |
0 |
0 |
0 |
0.000 |
| 7 |
18 |
|
F |
34 |
9 |
6431 |
◊ |
A |
x-1,y,z |
1_455 |
28 |
8 |
15572 |
259.4 |
-2.9 |
0.298 |
0 |
0 |
0 |
0.014 |
19 |
|
H |
24 |
7 |
6530 |
◊ |
C |
x-1,y,z |
1_455 |
19 |
6 |
15454 |
197.2 |
-2.1 |
0.288 |
0 |
0 |
0 |
0.014 |
| Average: |
228.3 |
-2.5 |
0.293 |
0 |
0 |
0 |
0.014 |
| 8 |
20 |
|
B |
22 |
7 |
6375 |
◊ |
C |
x,y,z |
1_555 |
20 |
6 |
15454 |
180.9 |
-1.0 |
0.458 |
0 |
1 |
0 |
0.000 |
21 |
|
D |
19 |
6 |
6511 |
◊ |
A |
x,y,z |
1_555 |
16 |
6 |
15572 |
152.5 |
-0.8 |
0.371 |
0 |
0 |
0 |
0.000 |
| Average: |
166.7 |
-0.9 |
0.415 |
0 |
1 |
0 |
0.000 |
| 9 |
22 |
|
F |
20 |
6 |
6431 |
◊ |
G |
x,y,z |
1_555 |
16 |
6 |
15048 |
153.7 |
0.1 |
0.676 |
1 |
0 |
0 |
0.000 |
23 |
|
H |
17 |
5 |
6530 |
◊ |
E |
x,y,z |
1_555 |
14 |
5 |
15003 |
141.0 |
0.3 |
0.701 |
1 |
0 |
0 |
0.000 |
| Average: |
147.4 |
0.2 |
0.688 |
1 |
0 |
0 |
0.000 |
| 10 |
24 |
|
E |
14 |
4 |
15003 |
◊ |
A |
x-1,y,z |
1_455 |
15 |
6 |
15572 |
148.6 |
0.9 |
0.772 |
1 |
0 |
0 |
0.000 |
25 |
|
G |
12 |
5 |
15048 |
◊ |
C |
x-1,y,z |
1_455 |
16 |
5 |
15454 |
123.1 |
0.1 |
0.579 |
0 |
0 |
0 |
0.000 |
| Average: |
135.9 |
0.5 |
0.676 |
1 |
0 |
0 |
0.000 |
| 11 |
26 |
|
[GOL]B:105 |
6 |
1 |
221 |
f |
B |
x,y,z |
1_555 |
18 |
8 |
6375 |
128.6 |
-0.4 |
0.576 |
4 |
0 |
0 |
0.044 |
| 12 |
27 |
|
[GOL]D:105 |
6 |
1 |
216 |
f |
D |
x,y,z |
1_555 |
18 |
8 |
6511 |
124.1 |
-0.2 |
0.621 |
6 |
0 |
0 |
0.055 |
| 13 |
28 |
|
[GOL]E:301 |
6 |
1 |
219 |
f |
E |
x,y,z |
1_555 |
18 |
4 |
15003 |
113.7 |
-0.7 |
0.550 |
2 |
0 |
0 |
0.100 |
| 14 |
29 |
|
[GOL]F:104 |
6 |
1 |
221 |
f |
F |
x,y,z |
1_555 |
20 |
10 |
6431 |
109.1 |
-0.0 |
0.624 |
4 |
0 |
0 |
0.028 |
| 15 |
30 |
|
[GOL]G:302 |
6 |
1 |
219 |
f |
G |
x,y,z |
1_555 |
19 |
4 |
15048 |
108.9 |
-1.3 |
0.395 |
1 |
0 |
0 |
0.054 |
| 16 |
31 |
|
[GOL]A:302 |
6 |
1 |
221 |
f |
A |
x,y,z |
1_555 |
19 |
4 |
15572 |
108.1 |
-0.9 |
0.434 |
1 |
0 |
0 |
0.061 |
| 17 |
32 |
|
[GOL]D:104 |
6 |
1 |
220 |
f |
D |
x,y,z |
1_555 |
20 |
10 |
6511 |
105.9 |
-0.2 |
0.571 |
2 |
0 |
0 |
0.020 |
| 18 |
33 |
|
[GOL]B:104 |
6 |
1 |
218 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
6375 |
104.5 |
0.5 |
0.704 |
3 |
0 |
0 |
0.018 |
| 19 |
34 |
|
[GOL]D:103 |
6 |
1 |
220 |
f |
C |
x,y,z |
1_555 |
16 |
4 |
15454 |
104.2 |
-1.2 |
0.383 |
1 |
0 |
0 |
0.074 |
| 20 |
35 |
|
[GOL]H:106 |
6 |
1 |
221 |
f |
H |
x,y,z |
1_555 |
19 |
8 |
6530 |
103.3 |
-1.0 |
0.440 |
3 |
0 |
0 |
0.029 |
| 21 |
36 |
|
[GOL]D:106 |
6 |
1 |
221 |
f |
D |
x,y,z |
1_555 |
19 |
6 |
6511 |
103.0 |
-0.5 |
0.526 |
1 |
0 |
0 |
0.019 |
| 22 |
37 |
|
[GOL]B:103 |
6 |
1 |
217 |
◊ |
B |
x,y,z |
1_555 |
20 |
10 |
6375 |
102.8 |
0.6 |
0.724 |
5 |
0 |
0 |
0.032 |
| 23 |
38 |
|
[GOL]C:301 |
5 |
1 |
221 |
f |
C |
x,y,z |
1_555 |
18 |
6 |
15454 |
100.4 |
-0.7 |
0.477 |
2 |
0 |
0 |
0.072 |
| 24 |
39 |
|
[SO4]F:101 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
17 |
8 |
6431 |
96.1 |
-13.4 |
0.869 |
2 |
0 |
0 |
0.222 |
| 25 |
40 |
|
[SO4]H:101 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
16 |
8 |
6530 |
95.8 |
-13.4 |
0.859 |
3 |
0 |
0 |
0.181 |
| 26 |
41 |
|
[SO4]B:102 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
6375 |
92.2 |
-12.1 |
0.879 |
5 |
0 |
0 |
0.287 |
| 27 |
42 |
|
G |
9 |
4 |
15048 |
◊ |
E |
x,y,z |
1_555 |
9 |
4 |
15003 |
90.9 |
1.1 |
0.628 |
1 |
0 |
0 |
0.000 |
| 28 |
43 |
|
[SO4]G:301 |
5 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
14 |
8 |
15048 |
90.6 |
-12.6 |
0.649 |
1 |
0 |
0 |
0.401 |
| 29 |
44 |
|
[SO4]D:101 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
5 |
6511 |
90.3 |
-11.9 |
0.869 |
4 |
0 |
0 |
0.261 |
| 30 |
45 |
|
H |
6 |
1 |
6530 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
9 |
4 |
15572 |
84.8 |
-1.4 |
0.259 |
1 |
0 |
0 |
0.019 |
46 |
|
C |
8 |
4 |
15454 |
◊ |
F |
-x,y-1/2,-z |
2_545 |
5 |
1 |
6431 |
84.4 |
-1.4 |
0.218 |
1 |
0 |
0 |
0.019 |
47 |
|
G |
11 |
4 |
15048 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
5 |
1 |
6375 |
81.2 |
-1.1 |
0.333 |
1 |
0 |
0 |
0.019 |
48 |
|
D |
6 |
1 |
6511 |
◊ |
E |
-x,y-1/2,-z |
2_545 |
11 |
4 |
15003 |
79.5 |
-1.2 |
0.380 |
1 |
0 |
0 |
0.019 |
| Average: |
82.5 |
-1.3 |
0.298 |
1 |
0 |
0 |
0.019 |
| 31 |
49 |
|
[GOL]H:105 |
6 |
1 |
214 |
f |
H |
x,y,z |
1_555 |
13 |
4 |
6530 |
79.7 |
0.3 |
0.681 |
3 |
0 |
0 |
0.013 |
| 32 |
50 |
|
[SO4]B:101 |
5 |
1 |
187 |
cf |
B |
x,y,z |
1_555 |
9 |
4 |
6375 |
76.8 |
-11.0 |
0.779 |
0 |
0 |
0 |
0.220 |
| 33 |
51 |
|
[GOL]B:103 |
6 |
1 |
217 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
15572 |
74.3 |
-1.1 |
0.385 |
2 |
0 |
0 |
0.089 |
| 34 |
52 |
|
[SO4]H:103 |
4 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
6530 |
73.0 |
-8.3 |
0.935 |
3 |
0 |
0 |
0.118 |
| 35 |
53 |
|
[SO4]D:102 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
6511 |
72.4 |
-10.3 |
0.786 |
2 |
0 |
0 |
0.214 |
| 36 |
54 |
|
[GOL]D:104 |
5 |
1 |
220 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
15454 |
71.7 |
-0.7 |
0.432 |
0 |
0 |
0 |
0.014 |
| 37 |
55 |
|
[GOL]A:302 |
6 |
1 |
221 |
◊ |
B |
x,y,z |
1_555 |
9 |
5 |
6375 |
70.8 |
0.3 |
0.671 |
2 |
0 |
0 |
0.011 |
| 38 |
56 |
|
[GOL]G:302 |
4 |
1 |
219 |
◊ |
H |
x,y,z |
1_555 |
9 |
5 |
6530 |
70.2 |
0.2 |
0.616 |
2 |
0 |
0 |
0.008 |
| 39 |
57 |
|
[GOL]F:104 |
5 |
1 |
221 |
◊ |
E |
x,y,z |
1_555 |
12 |
4 |
15003 |
68.9 |
-0.3 |
0.582 |
2 |
0 |
0 |
0.018 |
| 40 |
58 |
|
[SO4]F:103 |
5 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
7 |
4 |
6431 |
68.3 |
-8.6 |
0.875 |
2 |
0 |
0 |
0.147 |
| 41 |
59 |
|
[SO4]H:102 |
4 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
10 |
5 |
6530 |
64.8 |
-8.9 |
0.785 |
1 |
0 |
0 |
0.115 |
| 42 |
60 |
|
F |
6 |
4 |
6431 |
f |
[SO4]A:301 |
x-1,y,z |
1_455 |
4 |
1 |
185 |
63.3 |
-7.3 |
0.956 |
4 |
0 |
0 |
0.140 |
| 43 |
61 |
|
[SO4]F:102 |
4 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
9 |
4 |
6431 |
62.2 |
-8.4 |
0.801 |
1 |
0 |
0 |
0.137 |
| 44 |
62 |
|
[SO4]H:104 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
6530 |
60.8 |
-7.0 |
0.942 |
4 |
0 |
0 |
0.108 |
| 45 |
63 |
|
[GOL]D:103 |
4 |
1 |
220 |
◊ |
D |
x,y,z |
1_555 |
10 |
5 |
6511 |
58.4 |
0.4 |
0.688 |
3 |
0 |
0 |
0.018 |
| 46 |
64 |
|
[GOL]E:301 |
5 |
1 |
219 |
◊ |
F |
x,y,z |
1_555 |
8 |
5 |
6431 |
52.3 |
0.1 |
0.676 |
2 |
0 |
0 |
0.012 |
| 47 |
65 |
|
[GOL]D:105 |
4 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
15454 |
51.5 |
0.2 |
0.659 |
2 |
0 |
0 |
0.014 |
| 48 |
66 |
|
[SO4]H:104 |
4 |
1 |
185 |
◊ |
C |
x-1,y,z |
1_455 |
4 |
2 |
15454 |
50.8 |
-5.5 |
0.931 |
2 |
0 |
0 |
0.036 |
| 49 |
67 |
|
G |
8 |
4 |
15048 |
◊ |
E |
-x-1,y-1/2,-z |
2_445 |
8 |
4 |
15003 |
48.9 |
-0.7 |
0.465 |
0 |
0 |
0 |
0.002 |
| 50 |
68 |
|
[GOL]G:303 |
4 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
4 |
3 |
15048 |
48.2 |
0.7 |
0.575 |
0 |
0 |
0 |
0.000 |
| 51 |
69 |
|
[GOL]G:303 |
4 |
1 |
216 |
f |
H |
x,y,z |
1_555 |
8 |
4 |
6530 |
45.6 |
-0.4 |
0.500 |
1 |
0 |
0 |
0.010 |
| 52 |
70 |
|
[SO4]A:301 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
15572 |
44.7 |
-4.7 |
0.935 |
1 |
0 |
0 |
0.014 |
| 53 |
71 |
|
[GOL]H:106 |
3 |
1 |
221 |
f |
[GOL]G:303 |
x,y,z |
1_555 |
3 |
1 |
216 |
41.6 |
-0.1 |
0.492 |
1 |
0 |
0 |
0.007 |
| 54 |
72 |
|
E |
5 |
2 |
15003 |
◊ |
B |
x-1,y,z |
1_455 |
4 |
2 |
6375 |
41.5 |
-0.3 |
0.478 |
0 |
0 |
0 |
0.000 |
73 |
|
G |
4 |
1 |
15048 |
◊ |
D |
x-1,y,z |
1_455 |
6 |
3 |
6511 |
37.2 |
0.6 |
0.782 |
0 |
0 |
0 |
0.000 |
| Average: |
39.4 |
0.1 |
0.630 |
0 |
0 |
0 |
0.000 |
| 55 |
74 |
|
[GOL]B:105 |
2 |
1 |
221 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
15572 |
38.5 |
0.4 |
0.674 |
1 |
0 |
0 |
0.002 |
| 56 |
75 |
|
[SO4]G:301 |
2 |
1 |
184 |
◊ |
E |
-x-1,y-1/2,-z |
2_445 |
1 |
1 |
15003 |
22.0 |
-3.1 |
0.325 |
0 |
0 |
0 |
0.008 |
| 57 |
76 |
|
[GOL]D:106 |
2 |
1 |
221 |
◊ |
[GOL]D:103 |
x,y,z |
1_555 |
4 |
1 |
220 |
21.3 |
0.4 |
0.691 |
1 |
0 |
0 |
0.000 |
| 58 |
77 |
|
[GOL]H:106 |
2 |
1 |
221 |
◊ |
C |
x-1,y,z |
1_455 |
1 |
1 |
15454 |
21.0 |
-0.7 |
0.149 |
0 |
0 |
0 |
0.004 |
| 59 |
78 |
|
[GOL]B:104 |
2 |
1 |
218 |
◊ |
[GOL]A:302 |
x,y,z |
1_555 |
4 |
1 |
221 |
20.8 |
0.2 |
0.665 |
0 |
0 |
0 |
0.000 |
| 60 |
79 |
|
[GOL]D:106 |
2 |
1 |
221 |
◊ |
C |
x,y,z |
1_555 |
2 |
2 |
15454 |
20.3 |
0.1 |
0.697 |
0 |
0 |
0 |
0.000 |
| 61 |
80 |
|
[SO4]H:103 |
1 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
4 |
2 |
15048 |
16.0 |
-1.9 |
0.735 |
0 |
0 |
0 |
0.023 |
| 62 |
81 |
|
[SO4]F:103 |
3 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
15003 |
14.9 |
-1.6 |
0.884 |
0 |
0 |
0 |
0.025 |
| 63 |
82 |
|
[GOL]G:303 |
2 |
1 |
216 |
◊ |
C |
x-1,y,z |
1_455 |
2 |
1 |
15454 |
13.6 |
-0.1 |
0.410 |
0 |
0 |
0 |
0.000 |
| 64 |
83 |
|
G |
1 |
1 |
15048 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
15572 |
11.7 |
-0.4 |
0.245 |
0 |
0 |
0 |
0.000 |
84 |
|
E |
2 |
2 |
15003 |
◊ |
C |
x,y,z |
1_555 |
2 |
2 |
15454 |
3.9 |
-0.0 |
0.579 |
0 |
0 |
0 |
0.000 |
| Average: |
7.8 |
-0.2 |
0.412 |
0 |
0 |
0 |
0.000 |
| 65 |
85 |
|
[GOL]B:104 |
1 |
1 |
218 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
15572 |
6.6 |
0.2 |
0.631 |
0 |
0 |
0 |
0.000 |
|