| ## |
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 |
44 |
7 |
1175 |
◊ |
A |
x,y,z |
1_555 |
48 |
7 |
1187 |
310.8 |
-2.6 |
0.658 |
2 |
0 |
0 |
0.128 |
2 |
|
D |
43 |
7 |
1183 |
◊ |
C |
x,y,z |
1_555 |
45 |
7 |
1176 |
276.3 |
-1.8 |
0.654 |
2 |
0 |
0 |
0.128 |
| Average: |
293.6 |
-2.2 |
0.656 |
2 |
0 |
0 |
0.128 |
| 2 |
3 |
|
B |
20 |
5 |
1175 |
◊ |
D |
x-y,x-1,z+1/6 |
6_545 |
23 |
5 |
1183 |
154.0 |
-2.4 |
0.475 |
7 |
0 |
0 |
0.000 |
4 |
|
C |
26 |
5 |
1176 |
◊ |
A |
x,y,z |
1_555 |
23 |
5 |
1187 |
153.7 |
-1.6 |
0.525 |
7 |
0 |
0 |
0.000 |
| Average: |
153.8 |
-2.0 |
0.500 |
7 |
0 |
0 |
0.000 |
| 3 |
5 |
|
[ERE]A:8 |
7 |
1 |
295 |
cf |
A |
x,y,z |
1_555 |
10 |
2 |
1187 |
79.7 |
1.7 |
0.503 |
0 |
0 |
0 |
0.000 |
6 |
|
[ERE]B:8 |
7 |
1 |
296 |
cf |
B |
x,y,z |
1_555 |
11 |
2 |
1175 |
78.6 |
1.7 |
0.498 |
0 |
0 |
0 |
0.000 |
7 |
|
[ERE]C:8 |
7 |
1 |
296 |
cf |
C |
x,y,z |
1_555 |
11 |
2 |
1176 |
77.3 |
1.7 |
0.513 |
0 |
0 |
0 |
0.000 |
8 |
|
[ERE]D:8 |
7 |
1 |
295 |
cf |
D |
x,y,z |
1_555 |
9 |
2 |
1183 |
74.1 |
1.8 |
0.540 |
0 |
0 |
0 |
0.000 |
| Average: |
77.4 |
1.7 |
0.514 |
0 |
0 |
0 |
0.000 |
| 4 |
9 |
|
[ERE]C:8 |
4 |
1 |
296 |
◊ |
A |
x,y,z |
1_555 |
7 |
2 |
1187 |
78.6 |
-0.0 |
0.319 |
1 |
0 |
0 |
0.000 |
10 |
|
[ERE]B:8 |
4 |
1 |
296 |
◊ |
D |
x-y,x-1,z+1/6 |
6_545 |
8 |
2 |
1183 |
75.4 |
-0.1 |
0.314 |
1 |
0 |
0 |
0.000 |
11 |
|
B |
8 |
2 |
1175 |
◊ |
[ERE]D:8 |
x-y,x-1,z+1/6 |
6_545 |
4 |
1 |
295 |
73.0 |
-0.1 |
0.326 |
1 |
0 |
0 |
0.000 |
12 |
|
[ERE]A:8 |
4 |
1 |
295 |
◊ |
C |
x,y,z |
1_555 |
8 |
2 |
1176 |
71.2 |
0.6 |
0.332 |
1 |
0 |
0 |
0.000 |
| Average: |
74.6 |
0.1 |
0.323 |
1 |
0 |
0 |
0.000 |
| 5 |
13 |
|
C |
13 |
3 |
1176 |
◊ |
C |
x,x-y,-z+1/6 |
12_555 |
12 |
3 |
1176 |
78.4 |
-3.6 |
0.168 |
4 |
0 |
0 |
0.000 |
| 6 |
14 |
|
[BGC]B:9 |
6 |
1 |
293 |
cf |
B |
x,y,z |
1_555 |
10 |
3 |
1175 |
67.0 |
0.7 |
0.311 |
2 |
0 |
0 |
0.007 |
15 |
|
[BGC]A:9 |
7 |
1 |
292 |
cf |
A |
x,y,z |
1_555 |
10 |
3 |
1187 |
65.5 |
0.8 |
0.266 |
2 |
0 |
0 |
0.007 |
| Average: |
66.3 |
0.8 |
0.288 |
2 |
0 |
0 |
0.007 |
| 7 |
16 |
|
[BGC]D:9 |
7 |
1 |
291 |
cf |
D |
x,y,z |
1_555 |
8 |
3 |
1183 |
63.8 |
-1.2 |
0.145 |
0 |
0 |
0 |
0.095 |
17 |
|
[BGC]C:9 |
7 |
1 |
289 |
cf |
C |
x,y,z |
1_555 |
8 |
3 |
1176 |
46.6 |
-0.8 |
0.153 |
0 |
0 |
0 |
0.095 |
| Average: |
55.2 |
-1.0 |
0.149 |
0 |
0 |
0 |
0.095 |
| 8 |
18 |
|
[RAM]D:10 |
7 |
1 |
278 |
◊ |
D |
x,x-y,-z+1/6 |
12_555 |
10 |
2 |
1183 |
62.7 |
0.0 |
0.228 |
0 |
0 |
0 |
0.000 |
| 9 |
19 |
|
[RAM]A:10 |
6 |
1 |
278 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
1187 |
61.6 |
-1.4 |
0.153 |
0 |
0 |
0 |
0.097 |
20 |
|
[RAM]B:10 |
6 |
1 |
277 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
1175 |
60.9 |
-1.4 |
0.172 |
0 |
0 |
0 |
0.097 |
| Average: |
61.3 |
-1.4 |
0.163 |
0 |
0 |
0 |
0.097 |
| 10 |
21 |
|
[RAM]A:10 |
6 |
1 |
278 |
cf |
[BGC]A:9 |
x,y,z |
1_555 |
4 |
1 |
292 |
57.2 |
2.7 |
0.305 |
0 |
0 |
0 |
0.000 |
| 11 |
22 |
|
[RAM]C:10 |
6 |
1 |
277 |
◊ |
D |
x,x-y,-z+1/6 |
12_555 |
8 |
2 |
1183 |
56.7 |
1.0 |
0.386 |
1 |
0 |
0 |
0.000 |
| 12 |
23 |
|
[RAM]B:10 |
6 |
1 |
277 |
cf |
[BGC]B:9 |
x,y,z |
1_555 |
5 |
1 |
293 |
56.3 |
2.7 |
0.298 |
0 |
0 |
0 |
0.000 |
24 |
|
[RAM]D:10 |
6 |
1 |
278 |
cf |
[BGC]D:9 |
x,y,z |
1_555 |
4 |
1 |
291 |
51.2 |
2.4 |
0.305 |
0 |
0 |
0 |
0.000 |
25 |
|
[RAM]C:10 |
6 |
1 |
277 |
cf |
[BGC]C:9 |
x,y,z |
1_555 |
5 |
1 |
289 |
37.0 |
1.8 |
0.309 |
0 |
0 |
0 |
0.000 |
| Average: |
48.1 |
2.3 |
0.304 |
0 |
0 |
0 |
0.000 |
| 13 |
26 |
|
[BGC]B:9 |
7 |
1 |
293 |
◊ |
[BGC]D:9 |
x-y,x-1,z+1/6 |
6_545 |
6 |
1 |
291 |
53.3 |
1.8 |
0.161 |
0 |
0 |
0 |
0.000 |
27 |
|
[BGC]C:9 |
6 |
1 |
289 |
◊ |
[BGC]A:9 |
x,y,z |
1_555 |
8 |
1 |
292 |
44.7 |
1.3 |
0.126 |
0 |
0 |
0 |
0.000 |
| Average: |
49.0 |
1.5 |
0.143 |
0 |
0 |
0 |
0.000 |
| 14 |
28 |
|
B |
10 |
2 |
1175 |
◊ |
[BGC]D:9 |
x-y,x-1,z+1/6 |
6_545 |
6 |
1 |
291 |
51.6 |
1.0 |
0.373 |
0 |
0 |
0 |
0.000 |
29 |
|
[BGC]C:9 |
7 |
1 |
289 |
◊ |
A |
x,y,z |
1_555 |
10 |
2 |
1187 |
40.6 |
0.4 |
0.318 |
0 |
0 |
0 |
0.000 |
| Average: |
46.1 |
0.7 |
0.345 |
0 |
0 |
0 |
0.000 |
| 15 |
30 |
|
[RAM]D:10 |
6 |
1 |
278 |
f |
D |
x,y,z |
1_555 |
10 |
3 |
1183 |
50.7 |
0.4 |
0.274 |
0 |
0 |
0 |
0.000 |
31 |
|
[RAM]C:10 |
7 |
1 |
277 |
f |
C |
x,y,z |
1_555 |
10 |
3 |
1176 |
45.4 |
0.2 |
0.247 |
0 |
0 |
0 |
0.000 |
| Average: |
48.1 |
0.3 |
0.260 |
0 |
0 |
0 |
0.000 |
| 16 |
32 |
|
[CL]C:1004 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
13 |
4 |
1183 |
50.7 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.695 |
33 |
|
[CL]A:1001 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
13 |
4 |
1187 |
49.0 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.695 |
34 |
|
[CL]A:1002 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
14 |
4 |
1175 |
48.6 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.695 |
35 |
|
[CL]C:1003 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
1176 |
46.7 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.695 |
| Average: |
48.8 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.695 |
| 17 |
36 |
|
[PO4]C:1006 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
7 |
1 |
1187 |
48.4 |
-3.8 |
0.443 |
0 |
0 |
0 |
0.134 |
| 18 |
37 |
|
[RAM]B:10 |
5 |
1 |
277 |
◊ |
[BGC]D:9 |
x-y,x-1,z+1/6 |
6_545 |
6 |
1 |
291 |
47.6 |
1.5 |
0.182 |
0 |
0 |
0 |
0.000 |
| 19 |
38 |
|
[PO4]C:1005 |
3 |
1 |
187 |
◊ |
[BGC]A:9 |
x,x-y,-z+1/6 |
12_555 |
4 |
1 |
292 |
45.7 |
-2.1 |
0.308 |
1 |
0 |
0 |
0.000 |
| 20 |
39 |
|
[PO4]C:1006 |
4 |
1 |
186 |
◊ |
[ERE]C:8 |
x,y,z |
1_555 |
6 |
1 |
296 |
44.9 |
-1.4 |
0.583 |
1 |
0 |
0 |
0.000 |
| 21 |
40 |
|
[PO4]C:1005 |
4 |
1 |
187 |
f |
[ERE]A:8 |
x,y,z |
1_555 |
4 |
1 |
295 |
44.1 |
-1.8 |
0.535 |
0 |
0 |
0 |
0.064 |
| 22 |
41 |
|
[BGC]B:9 |
6 |
1 |
293 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
1187 |
43.2 |
0.1 |
0.157 |
0 |
0 |
0 |
0.000 |
| 23 |
42 |
|
[RAM]A:10 |
5 |
1 |
278 |
◊ |
[BGC]C:9 |
x,y,z |
1_555 |
6 |
1 |
289 |
41.2 |
1.3 |
0.184 |
0 |
0 |
0 |
0.000 |
| 24 |
43 |
|
[RAM]C:10 |
5 |
1 |
277 |
◊ |
C |
x,x-y,-z+1/6 |
12_555 |
8 |
2 |
1176 |
40.6 |
0.9 |
0.419 |
1 |
0 |
0 |
0.000 |
| 25 |
44 |
|
[BGC]A:9 |
5 |
1 |
292 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
1175 |
38.8 |
0.4 |
0.233 |
0 |
0 |
0 |
0.000 |
| 26 |
45 |
|
[BGC]C:9 |
5 |
1 |
289 |
◊ |
D |
x,x-y,-z+1/6 |
12_555 |
5 |
1 |
1183 |
36.7 |
0.6 |
0.411 |
1 |
0 |
0 |
0.000 |
| 27 |
46 |
|
[BGC]C:9 |
6 |
1 |
289 |
◊ |
C |
x,x-y,-z+1/6 |
12_555 |
8 |
2 |
1176 |
33.8 |
0.3 |
0.287 |
0 |
0 |
0 |
0.000 |
| 28 |
47 |
|
[CL]A:1002 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
7 |
2 |
1187 |
33.4 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.326 |
48 |
|
[CL]A:1001 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
7 |
2 |
1175 |
32.9 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.326 |
49 |
|
[CL]C:1003 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
7 |
2 |
1183 |
31.4 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.326 |
50 |
|
[CL]C:1004 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
1176 |
26.6 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.326 |
| Average: |
31.1 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.326 |
| 29 |
51 |
|
[RAM]A:10 |
2 |
1 |
278 |
◊ |
C |
x,y,z |
1_555 |
7 |
2 |
1176 |
32.9 |
1.0 |
0.559 |
0 |
0 |
0 |
0.000 |
52 |
|
[RAM]B:10 |
1 |
1 |
277 |
◊ |
D |
x-y,x-1,z+1/6 |
6_545 |
7 |
2 |
1183 |
28.8 |
1.0 |
0.661 |
0 |
0 |
0 |
0.000 |
| Average: |
30.9 |
1.0 |
0.610 |
0 |
0 |
0 |
0.000 |
| 30 |
53 |
|
[RAM]D:10 |
3 |
1 |
278 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
1176 |
32.4 |
0.1 |
0.216 |
0 |
0 |
0 |
0.000 |
| 31 |
54 |
|
[RAM]B:10 |
4 |
1 |
277 |
◊ |
[RAM]D:10 |
x-y,x-1,z+1/6 |
6_545 |
5 |
1 |
278 |
32.4 |
1.7 |
0.293 |
0 |
0 |
0 |
0.000 |
| 32 |
55 |
|
[RAM]C:10 |
4 |
1 |
277 |
◊ |
[ERE]D:8 |
x,x-y,-z+1/6 |
12_555 |
4 |
1 |
295 |
31.7 |
1.2 |
0.277 |
0 |
0 |
0 |
0.000 |
| 33 |
56 |
|
[RAM]C:10 |
5 |
1 |
277 |
◊ |
[RAM]A:10 |
x,y,z |
1_555 |
5 |
1 |
278 |
31.6 |
1.6 |
0.241 |
0 |
0 |
0 |
0.000 |
| 34 |
57 |
|
[BGC]C:9 |
4 |
1 |
289 |
◊ |
[ERE]A:8 |
x,x-y,-z+1/6 |
12_555 |
3 |
1 |
295 |
30.2 |
1.1 |
0.387 |
1 |
0 |
0 |
0.000 |
| 35 |
58 |
|
[RAM]C:10 |
3 |
1 |
277 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
1183 |
29.8 |
0.1 |
0.221 |
0 |
0 |
0 |
0.000 |
| 36 |
59 |
|
[RAM]D:10 |
2 |
1 |
278 |
◊ |
[RAM]D:10 |
x,x-y,-z+1/6 |
12_555 |
2 |
1 |
278 |
22.6 |
1.4 |
0.570 |
0 |
0 |
0 |
0.000 |
| 37 |
60 |
|
D |
1 |
1 |
1183 |
◊ |
C |
x,x-y,-z+1/6 |
12_555 |
5 |
2 |
1176 |
18.8 |
-0.6 |
0.202 |
0 |
0 |
0 |
0.000 |
| 38 |
61 |
|
[CL]C:1004 |
1 |
1 |
125 |
◊ |
[CL]C:1003 |
x,y,z |
1_555 |
1 |
1 |
125 |
16.9 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.159 |
| 39 |
62 |
|
[CL]A:1002 |
1 |
1 |
125 |
◊ |
[CL]A:1001 |
x,y,z |
1_555 |
1 |
1 |
125 |
16.3 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.113 |
| 40 |
63 |
|
[PO4]C:1005 |
2 |
1 |
187 |
◊ |
[BGC]C:9 |
x,x-y,-z+1/6 |
12_555 |
3 |
1 |
289 |
15.9 |
-0.9 |
0.542 |
0 |
0 |
0 |
0.000 |
| 41 |
64 |
|
[ERE]A:8 |
1 |
1 |
295 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
1183 |
14.4 |
0.3 |
0.548 |
0 |
0 |
0 |
0.000 |
65 |
|
A |
2 |
1 |
1187 |
◊ |
[ERE]D:8 |
x-y,x-1,z+1/6 |
6_545 |
1 |
1 |
295 |
11.4 |
0.2 |
0.585 |
0 |
0 |
0 |
0.000 |
66 |
|
[ERE]B:8 |
1 |
1 |
296 |
◊ |
C |
x-y,x-1,z+1/6 |
6_545 |
2 |
1 |
1176 |
6.8 |
0.1 |
0.429 |
0 |
0 |
0 |
0.000 |
67 |
|
[ERE]C:8 |
1 |
1 |
296 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
1175 |
4.4 |
0.1 |
0.429 |
0 |
0 |
0 |
0.000 |
| Average: |
9.2 |
0.2 |
0.498 |
0 |
0 |
0 |
0.000 |
| 42 |
68 |
|
[RAM]D:10 |
2 |
1 |
278 |
◊ |
[RAM]C:10 |
x,x-y,-z+1/6 |
12_555 |
3 |
1 |
277 |
14.1 |
0.0 |
0.208 |
0 |
0 |
0 |
0.000 |
| 43 |
69 |
|
[RAM]D:10 |
1 |
1 |
278 |
◊ |
C |
x,x-y,-z+1/6 |
12_555 |
1 |
1 |
1176 |
10.9 |
0.2 |
0.424 |
0 |
0 |
0 |
0.000 |
| 44 |
70 |
|
[PO4]C:1006 |
1 |
1 |
186 |
f |
[RAM]A:10 |
x,y,z |
1_555 |
1 |
1 |
278 |
9.5 |
-0.7 |
0.400 |
0 |
0 |
0 |
0.025 |
| 45 |
71 |
|
[RAM]A:10 |
2 |
1 |
278 |
◊ |
D |
x,x-y,-z+1/6 |
12_555 |
3 |
1 |
1183 |
8.8 |
0.2 |
0.411 |
0 |
0 |
0 |
0.000 |
| 46 |
72 |
|
[ERE]A:8 |
1 |
1 |
295 |
◊ |
C |
x,x-y,-z+1/6 |
12_555 |
1 |
1 |
1176 |
7.0 |
-0.3 |
0.155 |
0 |
0 |
0 |
0.000 |
| 47 |
73 |
|
[BGC]C:9 |
1 |
1 |
289 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
1183 |
4.1 |
0.1 |
0.347 |
0 |
0 |
0 |
0.000 |
| 48 |
74 |
|
[RAM]A:10 |
1 |
1 |
278 |
◊ |
[ERE]D:8 |
x,x-y,-z+1/6 |
12_555 |
1 |
1 |
295 |
3.9 |
0.3 |
0.333 |
0 |
0 |
0 |
0.000 |
| 49 |
75 |
|
[BGC]A:9 |
1 |
1 |
292 |
◊ |
[ERE]A:8 |
x,x-y,-z+1/6 |
12_555 |
1 |
1 |
295 |
3.1 |
0.1 |
0.246 |
0 |
0 |
0 |
0.000 |
| 50 |
76 |
|
[ERE]B:8 |
1 |
1 |
296 |
◊ |
[BGC]D:9 |
x-y,x-1,z+1/6 |
6_545 |
1 |
1 |
291 |
2.3 |
0.2 |
0.246 |
0 |
0 |
0 |
0.000 |
77 |
|
[BGC]C:9 |
1 |
1 |
289 |
◊ |
[ERE]A:8 |
x,y,z |
1_555 |
1 |
1 |
295 |
1.4 |
0.1 |
0.246 |
0 |
0 |
0 |
0.000 |
| Average: |
1.8 |
0.1 |
0.246 |
0 |
0 |
0 |
0.000 |
| 51 |
78 |
|
[BGC]A:9 |
1 |
1 |
292 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
1176 |
1.8 |
0.0 |
0.329 |
0 |
0 |
0 |
0.000 |
| 52 |
79 |
|
[BGC]B:9 |
1 |
1 |
293 |
◊ |
D |
x-y,x-1,z+1/6 |
6_545 |
1 |
1 |
1183 |
1.5 |
0.0 |
0.333 |
0 |
0 |
0 |
0.000 |
| 53 |
80 |
|
[PO4]C:1005 |
1 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
1187 |
0.1 |
-0.0 |
0.694 |
0 |
0 |
0 |
0.000 |
|