| ## |
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 |
|
D |
198 |
57 |
28237 |
◊ |
A |
x,y,z |
1_555 |
202 |
59 |
28093 |
1895.6 |
-18.0 |
0.026 |
16 |
2 |
0 |
0.424 |
2 |
|
F |
202 |
59 |
28160 |
◊ |
E |
x,y,z |
1_555 |
198 |
57 |
27934 |
1888.7 |
-19.0 |
0.022 |
16 |
1 |
0 |
0.424 |
3 |
|
C |
201 |
57 |
28274 |
◊ |
B |
x,y,z |
1_555 |
205 |
60 |
28153 |
1880.7 |
-18.5 |
0.028 |
15 |
0 |
0 |
0.424 |
| Average: |
1888.3 |
-18.5 |
0.025 |
16 |
1 |
0 |
0.424 |
| 2 |
4 |
|
E |
116 |
32 |
27934 |
◊ |
C |
x,y,z |
1_555 |
106 |
23 |
28274 |
986.6 |
-7.3 |
0.169 |
10 |
4 |
0 |
0.363 |
5 |
|
D |
101 |
21 |
28237 |
◊ |
C |
x,y,z |
1_555 |
114 |
31 |
28274 |
962.9 |
-7.6 |
0.145 |
9 |
5 |
0 |
0.363 |
6 |
|
B |
102 |
21 |
28153 |
◊ |
A |
x,y,z |
1_555 |
114 |
31 |
28093 |
955.8 |
-8.2 |
0.120 |
9 |
5 |
0 |
0.363 |
7 |
|
E |
100 |
22 |
27934 |
◊ |
D |
x,y,z |
1_555 |
112 |
31 |
28237 |
952.4 |
-8.1 |
0.124 |
11 |
4 |
0 |
0.363 |
8 |
|
F |
102 |
22 |
28160 |
◊ |
B |
x,y,z |
1_555 |
108 |
31 |
28153 |
937.0 |
-9.2 |
0.091 |
10 |
5 |
0 |
0.363 |
9 |
|
F |
107 |
28 |
28160 |
◊ |
A |
x,y,z |
1_555 |
102 |
22 |
28093 |
914.7 |
-9.3 |
0.075 |
12 |
6 |
0 |
0.363 |
| Average: |
951.6 |
-8.3 |
0.120 |
10 |
5 |
0 |
0.363 |
| 3 |
10 |
|
A |
98 |
27 |
28093 |
◊ |
F |
-x+2,y-1/2,-z+3/2 |
3_746 |
97 |
33 |
28160 |
854.2 |
0.7 |
0.467 |
9 |
9 |
0 |
0.000 |
| 4 |
11 |
|
E |
53 |
16 |
27934 |
◊ |
D |
x-1/2,-y+3/2,-z+1 |
4_466 |
55 |
21 |
28237 |
451.3 |
-0.2 |
0.576 |
2 |
2 |
0 |
0.000 |
| 5 |
12 |
|
[XTG]D:3018 |
30 |
1 |
647 |
f |
D |
x,y,z |
1_555 |
48 |
18 |
28237 |
347.0 |
3.3 |
0.547 |
5 |
0 |
0 |
0.008 |
13 |
|
[XTG]B:3016 |
27 |
1 |
627 |
f |
B |
x,y,z |
1_555 |
49 |
20 |
28153 |
344.1 |
3.6 |
0.568 |
8 |
0 |
0 |
0.008 |
14 |
|
[XTG]A:3015 |
29 |
1 |
623 |
f |
A |
x,y,z |
1_555 |
48 |
18 |
28093 |
337.8 |
3.1 |
0.488 |
8 |
0 |
0 |
0.008 |
15 |
|
[XTG]F:3020 |
30 |
1 |
625 |
f |
F |
x,y,z |
1_555 |
47 |
18 |
28160 |
336.3 |
3.0 |
0.480 |
8 |
0 |
0 |
0.008 |
16 |
|
[XTG]E:3019 |
29 |
1 |
632 |
f |
E |
x,y,z |
1_555 |
49 |
19 |
27934 |
329.4 |
2.9 |
0.476 |
6 |
0 |
0 |
0.008 |
17 |
|
[XTG]C:3017 |
30 |
1 |
618 |
f |
C |
x,y,z |
1_555 |
48 |
18 |
28274 |
326.9 |
3.7 |
0.522 |
9 |
0 |
0 |
0.008 |
| Average: |
336.9 |
3.3 |
0.513 |
7 |
0 |
0 |
0.008 |
| 6 |
18 |
|
C |
34 |
8 |
28274 |
◊ |
A |
x-1/2,-y+1/2,-z+1 |
4_456 |
42 |
14 |
28093 |
334.3 |
2.7 |
0.730 |
4 |
3 |
0 |
0.000 |
| 7 |
19 |
|
E |
33 |
10 |
27934 |
◊ |
F |
x-1/2,-y+3/2,-z+1 |
4_466 |
40 |
16 |
28160 |
267.4 |
0.5 |
0.603 |
3 |
0 |
0 |
0.000 |
| 8 |
20 |
|
[XTG]F:3021 |
23 |
1 |
619 |
f |
F |
x,y,z |
1_555 |
37 |
11 |
28160 |
256.8 |
-1.2 |
0.198 |
4 |
0 |
0 |
0.028 |
| 9 |
21 |
|
E |
33 |
10 |
27934 |
x |
E |
x-1/2,-y+3/2,-z+1 |
4_466 |
29 |
8 |
27934 |
252.3 |
-1.0 |
0.451 |
2 |
0 |
0 |
0.000 |
| 10 |
22 |
|
C |
31 |
12 |
28274 |
◊ |
D |
x-1/2,-y+1/2,-z+1 |
4_456 |
32 |
12 |
28237 |
251.5 |
-0.5 |
0.509 |
1 |
0 |
0 |
0.000 |
| 11 |
23 |
|
D |
35 |
11 |
28237 |
◊ |
B |
-x+3/2,-y+1,z-1/2 |
2_664 |
26 |
9 |
28153 |
238.7 |
-2.2 |
0.273 |
0 |
0 |
0 |
0.000 |
| 12 |
24 |
|
E |
22 |
7 |
27934 |
◊ |
A |
x-1/2,-y+3/2,-z+1 |
4_466 |
24 |
6 |
28093 |
186.5 |
-0.6 |
0.256 |
0 |
0 |
0 |
0.000 |
| 13 |
25 |
|
[MPO]F:3014 |
13 |
1 |
372 |
◊ |
F |
x,y,z |
1_555 |
30 |
11 |
28160 |
176.5 |
3.3 |
0.101 |
1 |
0 |
0 |
0.000 |
| 14 |
26 |
|
[MPO]B:3010 |
12 |
1 |
368 |
◊ |
B |
x,y,z |
1_555 |
26 |
9 |
28153 |
172.8 |
3.6 |
0.125 |
1 |
0 |
0 |
0.000 |
27 |
|
[MPO]D:3012 |
12 |
1 |
370 |
◊ |
D |
x,y,z |
1_555 |
29 |
10 |
28237 |
171.4 |
3.7 |
0.131 |
1 |
0 |
0 |
0.000 |
28 |
|
[MPO]C:3011 |
12 |
1 |
367 |
◊ |
C |
x,y,z |
1_555 |
27 |
9 |
28274 |
170.1 |
2.8 |
0.087 |
1 |
0 |
0 |
0.000 |
| Average: |
171.4 |
3.4 |
0.114 |
1 |
0 |
0 |
0.000 |
| 15 |
29 |
|
[MPO]E:3013 |
12 |
1 |
368 |
◊ |
E |
x,y,z |
1_555 |
27 |
9 |
27934 |
169.3 |
3.6 |
0.131 |
1 |
0 |
0 |
0.000 |
| 16 |
30 |
|
C |
21 |
5 |
28274 |
◊ |
F |
x-1/2,-y+3/2,-z+1 |
4_466 |
22 |
9 |
28160 |
160.7 |
1.2 |
0.706 |
3 |
0 |
0 |
0.000 |
| 17 |
31 |
|
[GOL]C:3023 |
6 |
1 |
222 |
f |
C |
x,y,z |
1_555 |
24 |
9 |
28274 |
136.2 |
0.9 |
0.669 |
6 |
0 |
0 |
0.028 |
| 18 |
32 |
|
[GOL]F:3022 |
6 |
1 |
219 |
f |
F |
x,y,z |
1_555 |
20 |
10 |
28160 |
133.9 |
0.2 |
0.611 |
4 |
0 |
0 |
0.015 |
| 19 |
33 |
|
[GOL]B:3026 |
6 |
1 |
217 |
f |
B |
x,y,z |
1_555 |
23 |
8 |
28153 |
132.2 |
-0.1 |
0.587 |
2 |
0 |
0 |
0.039 |
34 |
|
[GOL]D:3032 |
6 |
1 |
216 |
f |
D |
x,y,z |
1_555 |
20 |
8 |
28237 |
131.8 |
-0.1 |
0.611 |
3 |
0 |
0 |
0.039 |
35 |
|
[GOL]A:3029 |
6 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
21 |
8 |
28093 |
131.8 |
-0.1 |
0.584 |
2 |
0 |
0 |
0.039 |
| Average: |
131.9 |
-0.1 |
0.594 |
2 |
0 |
0 |
0.039 |
| 20 |
36 |
|
[GOL]C:3027 |
6 |
1 |
221 |
f |
C |
x,y,z |
1_555 |
25 |
8 |
28274 |
116.4 |
-0.7 |
0.418 |
4 |
0 |
0 |
0.047 |
37 |
|
[GOL]E:3035 |
6 |
1 |
221 |
f |
E |
x,y,z |
1_555 |
22 |
8 |
27934 |
115.1 |
-0.7 |
0.424 |
4 |
0 |
0 |
0.047 |
| Average: |
115.7 |
-0.7 |
0.421 |
4 |
0 |
0 |
0.047 |
| 21 |
38 |
|
[GOL]F:3034 |
6 |
1 |
217 |
f |
F |
x,y,z |
1_555 |
19 |
7 |
28160 |
109.9 |
-0.8 |
0.496 |
3 |
0 |
0 |
0.070 |
39 |
|
[GOL]C:3030 |
6 |
1 |
218 |
f |
C |
x,y,z |
1_555 |
19 |
7 |
28274 |
106.0 |
-0.9 |
0.456 |
3 |
0 |
0 |
0.070 |
40 |
|
[GOL]D:3031 |
6 |
1 |
220 |
f |
D |
x,y,z |
1_555 |
18 |
7 |
28237 |
105.1 |
-0.9 |
0.453 |
3 |
0 |
0 |
0.070 |
41 |
|
[GOL]B:3025 |
6 |
1 |
219 |
f |
B |
x,y,z |
1_555 |
17 |
6 |
28153 |
104.0 |
-0.8 |
0.488 |
3 |
0 |
0 |
0.070 |
42 |
|
[GOL]E:3033 |
6 |
1 |
220 |
f |
E |
x,y,z |
1_555 |
16 |
5 |
27934 |
102.2 |
-0.9 |
0.426 |
3 |
0 |
0 |
0.070 |
| Average: |
105.5 |
-0.9 |
0.464 |
3 |
0 |
0 |
0.070 |
| 22 |
43 |
|
[GOL]A:3024 |
6 |
1 |
222 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
28093 |
106.9 |
0.0 |
0.554 |
4 |
0 |
0 |
0.029 |
| 23 |
44 |
|
[GOL]A:3028 |
6 |
1 |
219 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
28093 |
105.3 |
-1.0 |
0.460 |
3 |
0 |
0 |
0.038 |
| 24 |
45 |
|
[XTG]D:3018 |
16 |
1 |
647 |
◊ |
E |
x,y,z |
1_555 |
11 |
3 |
27934 |
103.6 |
-0.0 |
0.320 |
1 |
0 |
0 |
0.011 |
46 |
|
[XTG]A:3015 |
12 |
1 |
623 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
28153 |
102.4 |
-0.0 |
0.290 |
1 |
0 |
0 |
0.011 |
47 |
|
[XTG]E:3019 |
13 |
1 |
632 |
◊ |
C |
x,y,z |
1_555 |
11 |
3 |
28274 |
99.4 |
-0.1 |
0.264 |
0 |
0 |
0 |
0.011 |
48 |
|
[XTG]C:3017 |
12 |
1 |
618 |
◊ |
D |
x,y,z |
1_555 |
11 |
3 |
28237 |
98.6 |
-0.1 |
0.262 |
0 |
0 |
0 |
0.011 |
49 |
|
[XTG]B:3016 |
12 |
1 |
627 |
◊ |
F |
x,y,z |
1_555 |
9 |
3 |
28160 |
96.1 |
-0.5 |
0.212 |
0 |
0 |
0 |
0.011 |
50 |
|
[XTG]F:3020 |
12 |
1 |
625 |
◊ |
A |
x,y,z |
1_555 |
10 |
3 |
28093 |
94.1 |
-0.4 |
0.242 |
0 |
0 |
0 |
0.011 |
| Average: |
99.0 |
-0.2 |
0.265 |
0 |
0 |
0 |
0.011 |
| 25 |
51 |
|
C |
12 |
5 |
28274 |
◊ |
E |
x-1/2,-y+3/2,-z+1 |
4_466 |
10 |
5 |
27934 |
89.4 |
0.2 |
0.531 |
1 |
0 |
0 |
0.000 |
| 26 |
52 |
|
[SO4]E:3009 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
13 |
6 |
27934 |
88.9 |
-13.2 |
0.817 |
3 |
0 |
0 |
0.141 |
| 27 |
53 |
|
[SO4]B:3006 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
28153 |
86.0 |
-11.9 |
0.768 |
4 |
0 |
0 |
0.217 |
| 28 |
54 |
|
[SO4]F:3003 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
12 |
6 |
28160 |
85.5 |
-11.9 |
0.654 |
4 |
0 |
0 |
0.132 |
| 29 |
55 |
|
A |
8 |
4 |
28093 |
◊ |
[XTG]F:3021 |
-x+2,y-1/2,-z+3/2 |
3_746 |
10 |
1 |
619 |
83.6 |
0.7 |
0.466 |
0 |
0 |
0 |
0.000 |
| 30 |
56 |
|
[SO4]C:3005 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
28274 |
83.4 |
-12.0 |
0.759 |
3 |
0 |
0 |
0.229 |
57 |
|
[SO4]A:3008 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
28093 |
83.2 |
-12.0 |
0.787 |
4 |
0 |
0 |
0.229 |
| Average: |
83.3 |
-12.0 |
0.773 |
4 |
0 |
0 |
0.229 |
| 31 |
58 |
|
[XTG]B:3016 |
11 |
1 |
627 |
◊ |
C |
x,y,z |
1_555 |
10 |
1 |
28274 |
81.2 |
-0.3 |
0.198 |
0 |
0 |
0 |
0.006 |
59 |
|
[XTG]F:3020 |
11 |
1 |
625 |
◊ |
E |
x,y,z |
1_555 |
10 |
1 |
27934 |
78.1 |
-0.2 |
0.207 |
0 |
0 |
0 |
0.006 |
60 |
|
[XTG]E:3019 |
11 |
1 |
632 |
◊ |
F |
x,y,z |
1_555 |
10 |
1 |
28160 |
78.1 |
-0.2 |
0.200 |
0 |
0 |
0 |
0.006 |
61 |
|
[XTG]D:3018 |
11 |
1 |
647 |
◊ |
A |
x,y,z |
1_555 |
10 |
1 |
28093 |
77.4 |
-0.1 |
0.232 |
0 |
0 |
0 |
0.006 |
62 |
|
[XTG]C:3017 |
11 |
1 |
618 |
◊ |
B |
x,y,z |
1_555 |
10 |
1 |
28153 |
77.2 |
-0.1 |
0.207 |
0 |
0 |
0 |
0.006 |
63 |
|
[XTG]A:3015 |
11 |
1 |
623 |
◊ |
D |
x,y,z |
1_555 |
10 |
1 |
28237 |
75.9 |
-0.1 |
0.223 |
0 |
0 |
0 |
0.006 |
| Average: |
78.0 |
-0.2 |
0.211 |
0 |
0 |
0 |
0.006 |
| 32 |
64 |
|
[SO4]D:3002 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
11 |
4 |
28237 |
79.3 |
-11.2 |
0.776 |
4 |
0 |
0 |
0.217 |
| 33 |
65 |
|
[SO4]F:3001 |
4 |
1 |
187 |
f |
F |
x,y,z |
1_555 |
9 |
4 |
28160 |
78.7 |
-11.4 |
0.698 |
2 |
0 |
0 |
0.119 |
| 34 |
66 |
|
[SO4]E:3004 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
27934 |
77.5 |
-11.3 |
0.766 |
4 |
0 |
0 |
0.127 |
| 35 |
67 |
|
[SO4]F:3007 |
4 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
7 |
2 |
28160 |
63.9 |
-8.0 |
0.920 |
5 |
0 |
0 |
0.100 |
| 36 |
68 |
|
[GOL]E:3035 |
4 |
1 |
221 |
◊ |
F |
x,y,z |
1_555 |
6 |
2 |
28160 |
48.5 |
-1.1 |
0.293 |
0 |
0 |
0 |
0.018 |
69 |
|
[GOL]C:3027 |
4 |
1 |
221 |
◊ |
B |
x,y,z |
1_555 |
7 |
2 |
28153 |
48.0 |
-1.2 |
0.291 |
0 |
0 |
0 |
0.018 |
| Average: |
48.2 |
-1.1 |
0.292 |
0 |
0 |
0 |
0.018 |
| 37 |
70 |
|
C |
10 |
4 |
28274 |
f |
[MPO]F:3014 |
x-1/2,-y+3/2,-z+1 |
4_466 |
7 |
1 |
372 |
42.4 |
0.6 |
0.070 |
0 |
0 |
0 |
0.000 |
| 38 |
71 |
|
A |
7 |
3 |
28093 |
◊ |
[GOL]F:3022 |
-x+2,y-1/2,-z+3/2 |
3_746 |
3 |
1 |
219 |
40.0 |
0.2 |
0.591 |
2 |
0 |
0 |
0.000 |
| 39 |
72 |
|
A |
5 |
3 |
28093 |
◊ |
[SO4]F:3003 |
-x+2,y-1/2,-z+3/2 |
3_746 |
5 |
1 |
185 |
39.4 |
-4.5 |
0.924 |
1 |
0 |
0 |
0.000 |
| 40 |
73 |
|
[MPO]E:3013 |
4 |
1 |
368 |
f |
D |
x-1/2,-y+3/2,-z+1 |
4_466 |
5 |
2 |
28237 |
27.7 |
0.8 |
0.135 |
0 |
0 |
0 |
0.000 |
| 41 |
74 |
|
[GOL]E:3035 |
3 |
1 |
221 |
f |
[XTG]E:3019 |
x,y,z |
1_555 |
3 |
1 |
632 |
23.5 |
-0.0 |
0.347 |
0 |
0 |
0 |
0.000 |
| 42 |
75 |
|
[GOL]C:3030 |
1 |
1 |
218 |
f |
[GOL]C:3023 |
x,y,z |
1_555 |
5 |
1 |
222 |
23.1 |
0.3 |
0.574 |
1 |
0 |
0 |
0.002 |
| 43 |
76 |
|
[GOL]A:3029 |
4 |
1 |
216 |
f |
[GOL]A:3028 |
x,y,z |
1_555 |
1 |
1 |
219 |
22.8 |
0.3 |
0.637 |
1 |
0 |
0 |
0.002 |
| 44 |
77 |
|
[GOL]C:3027 |
2 |
1 |
221 |
f |
[XTG]C:3017 |
x,y,z |
1_555 |
3 |
1 |
618 |
22.5 |
0.0 |
0.393 |
0 |
0 |
0 |
0.000 |
| 45 |
78 |
|
[GOL]B:3026 |
4 |
1 |
217 |
f |
[GOL]B:3025 |
x,y,z |
1_555 |
1 |
1 |
219 |
21.3 |
0.3 |
0.568 |
1 |
0 |
0 |
0.004 |
79 |
|
[GOL]D:3032 |
4 |
1 |
216 |
f |
[GOL]D:3031 |
x,y,z |
1_555 |
2 |
1 |
220 |
19.9 |
0.2 |
0.698 |
1 |
0 |
0 |
0.004 |
| Average: |
20.6 |
0.3 |
0.633 |
1 |
0 |
0 |
0.004 |
| 46 |
80 |
|
E |
3 |
1 |
27934 |
f |
[MPO]D:3012 |
x-1/2,-y+3/2,-z+1 |
4_466 |
1 |
1 |
370 |
5.0 |
0.1 |
0.385 |
0 |
0 |
0 |
0.000 |
| 47 |
81 |
|
F |
2 |
1 |
28160 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
28274 |
0.5 |
0.0 |
0.620 |
0 |
0 |
0 |
0.000 |
|