| ## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
| NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
1 |
|
M |
456 |
116 |
18913 |
◊ |
L |
x,y,z |
1_555 |
453 |
104 |
17561 |
4188.3 |
-60.8 |
0.931 |
53 |
15 |
0 |
0.368 |
2 |
|
H |
286 |
80 |
14535 |
◊ |
M |
x,y,z |
1_555 |
257 |
61 |
18913 |
2621.3 |
-20.4 |
0.914 |
35 |
17 |
0 |
0.411 |
3 |
|
H |
172 |
55 |
14535 |
◊ |
L |
x,y,z |
1_555 |
149 |
38 |
17561 |
1505.1 |
-17.4 |
0.749 |
16 |
3 |
0 |
0.352 |
4 |
|
[SPN]M:1600 |
42 |
1 |
1178 |
f |
M |
x,y,z |
1_555 |
106 |
30 |
18913 |
752.5 |
-5.3 |
0.658 |
1 |
0 |
0 |
0.062 |
5 |
|
[U10]L:1502 |
45 |
1 |
1196 |
f |
L |
x,y,z |
1_555 |
74 |
28 |
17561 |
564.1 |
-9.9 |
0.679 |
2 |
0 |
0 |
0.153 |
6 |
|
[BCL]M:1303 |
59 |
1 |
1373 |
f |
M |
x,y,z |
1_555 |
77 |
29 |
18913 |
562.5 |
-10.2 |
0.489 |
0 |
0 |
0 |
0.109 |
7 |
|
[BCL]L:1302 |
58 |
1 |
1333 |
f |
L |
x,y,z |
1_555 |
84 |
27 |
17561 |
561.5 |
-9.1 |
0.629 |
2 |
0 |
0 |
0.141 |
8 |
|
[BPH]L:1402 |
53 |
1 |
1348 |
◊ |
L |
x,y,z |
1_555 |
90 |
29 |
17561 |
532.7 |
-6.5 |
0.791 |
1 |
0 |
0 |
0.029 |
9 |
|
[BPH]M:1401 |
50 |
1 |
1344 |
◊ |
M |
x,y,z |
1_555 |
68 |
21 |
18913 |
489.8 |
-6.1 |
0.620 |
1 |
0 |
0 |
0.028 |
10 |
|
[U10]M:1501 |
36 |
1 |
1188 |
◊ |
M |
x,y,z |
1_555 |
69 |
20 |
18913 |
459.6 |
-5.7 |
0.842 |
2 |
0 |
0 |
0.028 |
11 |
|
H |
38 |
12 |
14535 |
◊ |
L |
-y+1,x-y+1,z+1/3 |
2_665 |
37 |
11 |
17561 |
360.2 |
-3.1 |
0.766 |
4 |
0 |
0 |
0.000 |
12 |
|
[BCL]M:1301 |
43 |
1 |
1186 |
f |
M |
x,y,z |
1_555 |
37 |
15 |
18913 |
359.4 |
-9.5 |
0.147 |
0 |
0 |
0 |
0.101 |
13 |
|
[BCL]L:1304 |
40 |
1 |
1195 |
f |
L |
x,y,z |
1_555 |
41 |
13 |
17561 |
318.7 |
-9.1 |
0.296 |
0 |
0 |
0 |
0.129 |
14 |
|
M |
30 |
8 |
18913 |
◊ |
H |
-x+1,-x+y,-z+1/3 |
6_655 |
35 |
14 |
14535 |
310.2 |
-1.3 |
0.838 |
4 |
0 |
0 |
0.000 |
15 |
|
[LDA]M:1703 |
15 |
1 |
505 |
f |
M |
x,y,z |
1_555 |
48 |
12 |
18913 |
271.7 |
2.2 |
0.577 |
0 |
0 |
0 |
0.000 |
16 |
|
[BPH]M:1401 |
33 |
1 |
1344 |
f |
L |
x,y,z |
1_555 |
30 |
9 |
17561 |
255.6 |
-8.1 |
0.270 |
0 |
0 |
0 |
0.115 |
17 |
|
[U10]M:1501 |
17 |
1 |
1188 |
f |
L |
x,y,z |
1_555 |
37 |
11 |
17561 |
244.4 |
-7.2 |
0.483 |
0 |
0 |
0 |
0.102 |
18 |
|
[BPH]L:1402 |
24 |
1 |
1348 |
◊ |
[BCL]L:1304 |
x,y,z |
1_555 |
34 |
1 |
1195 |
239.9 |
-1.3 |
0.667 |
0 |
0 |
0 |
0.006 |
19 |
|
[BCL]M:1301 |
29 |
1 |
1186 |
◊ |
L |
x,y,z |
1_555 |
33 |
8 |
17561 |
239.2 |
-3.8 |
0.609 |
1 |
0 |
0 |
0.018 |
20 |
|
L |
23 |
8 |
17561 |
◊ |
M |
-x+1,-x+y,-z+1/3 |
6_655 |
23 |
11 |
18913 |
225.6 |
-2.9 |
0.560 |
1 |
0 |
0 |
0.000 |
21 |
|
[BPH]L:1402 |
34 |
1 |
1348 |
f |
M |
x,y,z |
1_555 |
33 |
10 |
18913 |
221.8 |
-7.3 |
0.243 |
0 |
0 |
0 |
0.078 |
22 |
|
[LDA]M:1705 |
15 |
1 |
516 |
◊ |
M |
x,y,z |
1_555 |
32 |
7 |
18913 |
219.5 |
1.3 |
0.395 |
0 |
0 |
0 |
0.000 |
23 |
|
[BPH]M:1401 |
35 |
1 |
1344 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
20 |
1 |
1373 |
215.3 |
1.1 |
0.823 |
0 |
0 |
0 |
0.000 |
24 |
|
[BCL]L:1304 |
26 |
1 |
1195 |
◊ |
M |
x,y,z |
1_555 |
25 |
8 |
18913 |
203.7 |
-2.2 |
0.523 |
0 |
0 |
0 |
0.009 |
25 |
|
[BCL]L:1304 |
25 |
1 |
1195 |
f |
[BCL]L:1302 |
x,y,z |
1_555 |
24 |
1 |
1333 |
196.5 |
-0.5 |
0.704 |
0 |
0 |
0 |
0.007 |
26 |
|
[LDA]M:1701 |
15 |
1 |
521 |
f |
M |
x,y,z |
1_555 |
25 |
9 |
18913 |
190.9 |
-2.2 |
0.134 |
0 |
0 |
0 |
0.023 |
27 |
|
[LDA]M:1702 |
15 |
1 |
516 |
◊ |
H |
x,y,z |
1_555 |
22 |
9 |
14535 |
185.2 |
1.3 |
0.301 |
1 |
0 |
0 |
0.000 |
28 |
|
[BCL]M:1301 |
22 |
1 |
1186 |
f |
[BCL]M:1303 |
x,y,z |
1_555 |
25 |
1 |
1373 |
177.8 |
-1.2 |
0.653 |
0 |
0 |
0 |
0.013 |
29 |
|
[LDA]H:1704 |
14 |
1 |
509 |
◊ |
H |
x,y,z |
1_555 |
25 |
6 |
14535 |
176.2 |
1.9 |
0.361 |
1 |
0 |
0 |
0.000 |
30 |
|
[BPH]L:1402 |
35 |
1 |
1348 |
◊ |
[BCL]L:1302 |
x,y,z |
1_555 |
20 |
1 |
1333 |
169.8 |
-0.2 |
0.745 |
0 |
0 |
0 |
0.000 |
31 |
|
[SPN]M:1600 |
21 |
1 |
1178 |
f |
[BCL]M:1301 |
x,y,z |
1_555 |
22 |
1 |
1186 |
160.7 |
-0.3 |
0.599 |
0 |
0 |
0 |
0.003 |
32 |
|
[LDA]M:1706 |
15 |
1 |
502 |
◊ |
M |
x,y,z |
1_555 |
13 |
5 |
18913 |
159.2 |
1.2 |
0.137 |
0 |
0 |
0 |
0.000 |
33 |
|
[BCL]M:1303 |
29 |
1 |
1373 |
◊ |
[BCL]L:1302 |
x,y,z |
1_555 |
32 |
1 |
1333 |
154.1 |
-3.8 |
0.541 |
0 |
0 |
0 |
0.016 |
34 |
|
[BCL]M:1303 |
20 |
1 |
1373 |
◊ |
L |
x,y,z |
1_555 |
23 |
8 |
17561 |
136.6 |
-1.7 |
0.695 |
0 |
0 |
0 |
0.007 |
35 |
|
[LDA]M:1702 |
12 |
1 |
516 |
◊ |
M |
x,y,z |
1_555 |
15 |
5 |
18913 |
132.4 |
0.6 |
0.310 |
0 |
0 |
0 |
0.000 |
36 |
|
[BPH]M:1401 |
12 |
1 |
1344 |
◊ |
[BCL]M:1301 |
x,y,z |
1_555 |
24 |
1 |
1186 |
129.1 |
-0.5 |
0.660 |
0 |
0 |
0 |
0.002 |
37 |
|
H |
15 |
7 |
14535 |
◊ |
H |
x-y+1,-y+2,-z+2/3 |
5_675 |
15 |
7 |
14535 |
127.0 |
-2.1 |
0.470 |
1 |
0 |
0 |
0.000 |
38 |
|
[LDA]H:1707 |
10 |
1 |
507 |
◊ |
H |
x,y,z |
1_555 |
18 |
4 |
14535 |
121.2 |
0.7 |
0.330 |
0 |
0 |
0 |
0.000 |
39 |
|
[LDA]M:1701 |
11 |
1 |
521 |
◊ |
H |
x,y,z |
1_555 |
11 |
6 |
14535 |
116.6 |
-0.3 |
0.146 |
0 |
0 |
0 |
0.003 |
40 |
|
L |
12 |
4 |
17561 |
◊ |
H |
-x+1,-x+y,-z+1/3 |
6_655 |
14 |
4 |
14535 |
107.5 |
-1.6 |
0.588 |
0 |
0 |
0 |
0.000 |
41 |
|
[LDA]H:1707 |
12 |
1 |
507 |
f |
M |
x,y,z |
1_555 |
11 |
4 |
18913 |
97.6 |
0.8 |
0.232 |
0 |
0 |
0 |
0.000 |
42 |
|
[LDA]M:1701 |
9 |
1 |
521 |
◊ |
[BCL]L:1304 |
x,y,z |
1_555 |
9 |
1 |
1195 |
96.6 |
1.4 |
0.410 |
0 |
0 |
0 |
0.000 |
43 |
|
[U10]M:1501 |
12 |
1 |
1188 |
◊ |
[BPH]L:1402 |
x,y,z |
1_555 |
7 |
1 |
1348 |
91.5 |
-2.0 |
0.586 |
0 |
0 |
0 |
0.009 |
44 |
|
[BCL]L:1302 |
13 |
1 |
1333 |
◊ |
M |
x,y,z |
1_555 |
10 |
5 |
18913 |
83.2 |
-1.5 |
0.502 |
0 |
0 |
0 |
0.007 |
45 |
|
[PO4]M:1801 |
5 |
1 |
190 |
f |
M |
x,y,z |
1_555 |
13 |
4 |
18913 |
79.4 |
-5.2 |
0.866 |
4 |
0 |
0 |
0.074 |
46 |
|
[LDA]M:1703 |
11 |
1 |
505 |
f |
[LDA]H:1707 |
x,y,z |
1_555 |
6 |
1 |
507 |
63.7 |
2.2 |
0.221 |
0 |
0 |
0 |
0.000 |
47 |
|
[U10]L:1502 |
9 |
1 |
1196 |
◊ |
[BCL]M:1301 |
x,y,z |
1_555 |
7 |
1 |
1186 |
61.5 |
0.9 |
0.823 |
0 |
0 |
0 |
0.000 |
48 |
|
[LDA]M:1706 |
3 |
1 |
502 |
f |
[BPH]M:1401 |
x,y,z |
1_555 |
10 |
1 |
1344 |
59.5 |
-0.5 |
0.291 |
0 |
0 |
0 |
0.007 |
49 |
|
[PO4]M:1800 |
5 |
1 |
190 |
f |
M |
x,y,z |
1_555 |
6 |
2 |
18913 |
54.8 |
-2.3 |
0.948 |
3 |
0 |
0 |
0.039 |
50 |
|
L |
5 |
1 |
17561 |
x |
L |
-y+1,x-y+1,z+1/3 |
2_665 |
6 |
2 |
17561 |
54.1 |
1.3 |
0.922 |
2 |
4 |
0 |
0.000 |
51 |
|
[LDA]M:1702 |
4 |
1 |
516 |
f |
[U10]M:1501 |
x,y,z |
1_555 |
9 |
1 |
1188 |
51.4 |
-0.3 |
0.435 |
0 |
0 |
0 |
0.004 |
52 |
|
[FE]M:1500 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
9 |
5 |
18913 |
49.9 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.088 |
53 |
|
[BCL]M:1301 |
6 |
1 |
1186 |
◊ |
[BCL]L:1302 |
x,y,z |
1_555 |
8 |
1 |
1333 |
46.9 |
-1.3 |
0.466 |
0 |
0 |
0 |
0.006 |
54 |
|
[FE]M:1500 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
17561 |
45.8 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.028 |
55 |
|
[LDA]M:1706 |
5 |
1 |
502 |
f |
L |
x,y,z |
1_555 |
6 |
2 |
17561 |
45.8 |
1.0 |
0.508 |
0 |
0 |
0 |
0.000 |
56 |
|
[PO4]M:1801 |
4 |
1 |
190 |
f |
[LDA]M:1703 |
x,y,z |
1_555 |
2 |
1 |
505 |
44.9 |
-2.7 |
0.279 |
0 |
0 |
0 |
0.029 |
57 |
|
[LDA]H:1707 |
3 |
1 |
507 |
f |
[LDA]H:1704 |
x,y,z |
1_555 |
6 |
1 |
509 |
43.9 |
0.2 |
0.183 |
0 |
0 |
0 |
0.000 |
58 |
|
[LDA]M:1705 |
3 |
1 |
516 |
f |
L |
x,y,z |
1_555 |
5 |
3 |
17561 |
43.4 |
-1.0 |
0.256 |
0 |
0 |
0 |
0.014 |
59 |
|
[BCL]L:1304 |
4 |
1 |
1195 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
7 |
1 |
1373 |
42.3 |
-1.1 |
0.444 |
0 |
0 |
0 |
0.005 |
60 |
|
[LDA]H:1704 |
6 |
1 |
509 |
f |
M |
x,y,z |
1_555 |
5 |
2 |
18913 |
41.6 |
0.8 |
0.420 |
0 |
0 |
0 |
0.000 |
61 |
|
[LDA]M:1703 |
4 |
1 |
505 |
f |
[LDA]H:1704 |
x,y,z |
1_555 |
4 |
1 |
509 |
40.8 |
0.0 |
0.217 |
0 |
0 |
0 |
0.000 |
62 |
|
[LDA]M:1702 |
2 |
1 |
516 |
◊ |
[LDA]M:1701 |
x,y,z |
1_555 |
5 |
1 |
521 |
40.4 |
0.0 |
0.161 |
0 |
0 |
0 |
0.000 |
63 |
|
[PO4]M:1800 |
5 |
1 |
190 |
◊ |
L |
x,y,z |
1_555 |
9 |
2 |
17561 |
39.3 |
-2.4 |
0.865 |
0 |
0 |
0 |
0.010 |
64 |
|
[U10]M:1501 |
3 |
1 |
1188 |
f |
[BCL]L:1304 |
x,y,z |
1_555 |
5 |
1 |
1195 |
39.3 |
0.6 |
0.673 |
0 |
0 |
0 |
0.000 |
65 |
|
[PO4]M:1800 |
3 |
1 |
190 |
f |
[LDA]M:1703 |
x,y,z |
1_555 |
3 |
1 |
505 |
36.0 |
-1.9 |
0.417 |
0 |
0 |
0 |
0.020 |
66 |
|
[LDA]M:1705 |
2 |
1 |
516 |
f |
[U10]L:1502 |
x,y,z |
1_555 |
7 |
1 |
1196 |
35.5 |
-1.0 |
0.271 |
0 |
0 |
0 |
0.014 |
67 |
|
[U10]M:1501 |
6 |
1 |
1188 |
f |
[BCL]L:1302 |
x,y,z |
1_555 |
3 |
1 |
1333 |
34.4 |
0.2 |
0.775 |
0 |
0 |
0 |
0.000 |
68 |
|
[LDA]M:1701 |
1 |
1 |
521 |
◊ |
L |
x,y,z |
1_555 |
3 |
1 |
17561 |
32.7 |
-1.0 |
0.245 |
0 |
0 |
0 |
0.004 |
69 |
|
[LDA]M:1706 |
2 |
1 |
502 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
2 |
1 |
1373 |
30.0 |
0.4 |
0.298 |
0 |
0 |
0 |
0.000 |
70 |
|
[PO4]M:1800 |
3 |
1 |
190 |
f |
[LDA]H:1704 |
x,y,z |
1_555 |
3 |
1 |
509 |
25.6 |
-1.3 |
0.427 |
0 |
0 |
0 |
0.014 |
71 |
|
[PO4]M:1801 |
3 |
1 |
190 |
◊ |
L |
x,y,z |
1_555 |
7 |
3 |
17561 |
22.1 |
-1.1 |
0.904 |
0 |
0 |
0 |
0.005 |
72 |
|
[LDA]M:1702 |
2 |
1 |
516 |
f |
L |
x,y,z |
1_555 |
3 |
2 |
17561 |
19.7 |
-0.5 |
0.311 |
0 |
0 |
0 |
0.007 |
73 |
|
[BPH]M:1401 |
2 |
1 |
1344 |
f |
[U10]L:1502 |
x,y,z |
1_555 |
3 |
1 |
1196 |
19.2 |
0.3 |
0.624 |
0 |
0 |
0 |
0.000 |
74 |
|
[PO4]M:1801 |
1 |
1 |
190 |
f |
[PO4]M:1800 |
x,y,z |
1_555 |
3 |
1 |
190 |
18.8 |
-2.0 |
0.891 |
0 |
0 |
0 |
0.021 |
75 |
|
[LDA]M:1701 |
2 |
1 |
521 |
◊ |
[U10]M:1501 |
x,y,z |
1_555 |
1 |
1 |
1188 |
15.7 |
-0.4 |
0.316 |
0 |
0 |
0 |
0.002 |
76 |
|
[LDA]M:1702 |
1 |
1 |
516 |
f |
[BCL]L:1304 |
x,y,z |
1_555 |
3 |
1 |
1195 |
13.3 |
0.2 |
0.454 |
0 |
0 |
0 |
0.000 |
77 |
|
[PO4]M:1800 |
3 |
1 |
190 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
14535 |
11.4 |
-0.2 |
0.895 |
0 |
0 |
0 |
0.003 |
78 |
|
[LDA]M:1703 |
2 |
1 |
505 |
◊ |
L |
x,y,z |
1_555 |
1 |
1 |
17561 |
5.3 |
0.1 |
0.395 |
0 |
0 |
0 |
0.000 |
79 |
|
[SPN]M:1600 |
2 |
1 |
1178 |
◊ |
[BPH]M:1401 |
x,y,z |
1_555 |
2 |
1 |
1344 |
3.6 |
-0.1 |
0.593 |
0 |
0 |
0 |
0.000 |
80 |
|
[U10]M:1501 |
1 |
1 |
1188 |
◊ |
[FE]M:1500 |
x,y,z |
1_555 |
1 |
1 |
137 |
2.3 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
81 |
|
[SPN]M:1600 |
1 |
1 |
1178 |
f |
[BCL]M:1303 |
x,y,z |
1_555 |
1 |
1 |
1373 |
1.0 |
0.1 |
0.658 |
0 |
0 |
0 |
0.000 |
|