| ## |
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 |
463 |
118 |
18662 |
◊ |
L |
x,y,z |
1_555 |
459 |
107 |
17454 |
4157.5 |
-66.2 |
0.838 |
48 |
13 |
0 |
0.371 |
2 |
|
M |
258 |
62 |
18662 |
◊ |
H |
x,y,z |
1_555 |
281 |
81 |
14582 |
2626.1 |
-20.0 |
0.868 |
39 |
17 |
0 |
0.504 |
3 |
|
L |
151 |
38 |
17454 |
◊ |
H |
x,y,z |
1_555 |
180 |
56 |
14582 |
1515.9 |
-16.6 |
0.719 |
16 |
2 |
0 |
0.541 |
4 |
|
[SPN]M:1312 |
42 |
1 |
1157 |
f |
M |
x,y,z |
1_555 |
105 |
29 |
18662 |
733.0 |
-5.0 |
0.680 |
1 |
0 |
0 |
0.069 |
5 |
|
[U10]L:1285 |
43 |
1 |
1176 |
f |
L |
x,y,z |
1_555 |
76 |
27 |
17454 |
588.0 |
-10.9 |
0.732 |
5 |
0 |
0 |
0.297 |
6 |
|
[BCL]M:1304 |
58 |
1 |
1362 |
f |
M |
x,y,z |
1_555 |
81 |
29 |
18662 |
553.3 |
-10.5 |
0.449 |
0 |
0 |
0 |
0.132 |
7 |
|
[BCL]L:1282 |
58 |
1 |
1334 |
f |
L |
x,y,z |
1_555 |
87 |
28 |
17454 |
534.5 |
-8.9 |
0.644 |
2 |
0 |
0 |
0.221 |
8 |
|
[BPH]L:1284 |
51 |
1 |
1345 |
◊ |
L |
x,y,z |
1_555 |
85 |
28 |
17454 |
521.9 |
-6.2 |
0.771 |
1 |
0 |
0 |
0.028 |
9 |
|
[BPH]M:1311 |
45 |
1 |
1311 |
◊ |
M |
x,y,z |
1_555 |
70 |
21 |
18662 |
450.7 |
-4.0 |
0.725 |
2 |
0 |
0 |
0.020 |
10 |
|
[U10]M:1313 |
38 |
1 |
1185 |
f |
M |
x,y,z |
1_555 |
68 |
20 |
18662 |
429.9 |
-5.9 |
0.794 |
3 |
0 |
0 |
0.092 |
11 |
|
H |
37 |
11 |
14582 |
◊ |
L |
-y+1,x-y,z+1/3 |
2_655 |
35 |
11 |
17454 |
356.0 |
-3.3 |
0.716 |
4 |
0 |
0 |
0.000 |
12 |
|
M |
33 |
13 |
18662 |
◊ |
L |
x-y,-y+1,-z+2/3 |
5_565 |
32 |
11 |
17454 |
355.3 |
-4.1 |
0.687 |
1 |
0 |
0 |
0.000 |
13 |
|
[BCL]M:1303 |
40 |
1 |
1197 |
f |
M |
x,y,z |
1_555 |
39 |
16 |
18662 |
349.9 |
-8.2 |
0.159 |
0 |
0 |
0 |
0.103 |
14 |
|
H |
33 |
13 |
14582 |
◊ |
M |
x-y,-y+1,-z+2/3 |
5_565 |
32 |
9 |
18662 |
334.6 |
0.0 |
0.906 |
6 |
1 |
0 |
0.000 |
15 |
|
[BCL]L:1283 |
40 |
1 |
1189 |
f |
L |
x,y,z |
1_555 |
39 |
13 |
17454 |
314.0 |
-8.3 |
0.283 |
0 |
0 |
0 |
0.188 |
16 |
|
[BPH]M:1311 |
35 |
1 |
1311 |
f |
L |
x,y,z |
1_555 |
32 |
9 |
17454 |
250.5 |
-7.9 |
0.311 |
0 |
0 |
0 |
0.179 |
17 |
|
[U10]M:1313 |
18 |
1 |
1185 |
◊ |
L |
x,y,z |
1_555 |
37 |
11 |
17454 |
235.8 |
-6.8 |
0.493 |
0 |
0 |
0 |
0.028 |
18 |
|
[BPH]L:1284 |
24 |
1 |
1345 |
◊ |
[BCL]L:1283 |
x,y,z |
1_555 |
31 |
1 |
1189 |
234.9 |
-1.4 |
0.654 |
0 |
0 |
0 |
0.006 |
19 |
|
[BCL]M:1303 |
29 |
1 |
1197 |
◊ |
L |
x,y,z |
1_555 |
33 |
8 |
17454 |
225.4 |
-3.8 |
0.571 |
2 |
0 |
0 |
0.019 |
20 |
|
[BCL]L:1283 |
29 |
1 |
1189 |
◊ |
M |
x,y,z |
1_555 |
32 |
8 |
18662 |
223.3 |
-3.0 |
0.523 |
0 |
0 |
0 |
0.012 |
21 |
|
[BPH]L:1284 |
34 |
1 |
1345 |
f |
M |
x,y,z |
1_555 |
32 |
10 |
18662 |
221.6 |
-7.2 |
0.210 |
0 |
0 |
0 |
0.091 |
22 |
|
[BPH]M:1311 |
41 |
1 |
1311 |
◊ |
[BCL]M:1304 |
x,y,z |
1_555 |
20 |
1 |
1362 |
220.2 |
0.2 |
0.818 |
0 |
0 |
0 |
0.000 |
23 |
|
[LDA]M:1307 |
15 |
1 |
524 |
f |
M |
x,y,z |
1_555 |
27 |
9 |
18662 |
188.9 |
-1.5 |
0.168 |
0 |
0 |
0 |
0.019 |
24 |
|
[BCL]L:1283 |
26 |
1 |
1189 |
f |
[BCL]L:1282 |
x,y,z |
1_555 |
26 |
1 |
1334 |
182.0 |
-1.5 |
0.644 |
0 |
0 |
0 |
0.034 |
25 |
|
[BPH]L:1284 |
35 |
1 |
1345 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
19 |
1 |
1334 |
174.1 |
-0.1 |
0.752 |
0 |
0 |
0 |
0.000 |
26 |
|
[LDA]M:1305 |
13 |
1 |
515 |
◊ |
M |
x,y,z |
1_555 |
16 |
5 |
18662 |
169.1 |
0.4 |
0.213 |
0 |
0 |
0 |
0.000 |
27 |
|
[BCL]M:1303 |
21 |
1 |
1197 |
f |
[BCL]M:1304 |
x,y,z |
1_555 |
27 |
1 |
1362 |
164.8 |
-0.9 |
0.667 |
0 |
0 |
0 |
0.011 |
28 |
|
H |
16 |
7 |
14582 |
◊ |
H |
y,x,-z+1 |
4_556 |
16 |
7 |
14582 |
158.6 |
-2.6 |
0.390 |
3 |
0 |
0 |
0.000 |
29 |
|
[SPN]M:1312 |
21 |
1 |
1157 |
f |
[BCL]M:1303 |
x,y,z |
1_555 |
23 |
1 |
1197 |
156.9 |
-0.6 |
0.581 |
0 |
0 |
0 |
0.008 |
30 |
|
H |
20 |
6 |
14582 |
◊ |
L |
x-y,-y+1,-z+2/3 |
5_565 |
17 |
7 |
17454 |
154.8 |
-1.4 |
0.701 |
0 |
0 |
0 |
0.000 |
31 |
|
[BPH]M:1311 |
14 |
1 |
1311 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
30 |
1 |
1197 |
153.1 |
-1.3 |
0.557 |
0 |
0 |
0 |
0.005 |
32 |
|
[BCL]M:1304 |
29 |
1 |
1362 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
30 |
1 |
1334 |
150.3 |
-3.5 |
0.547 |
0 |
0 |
0 |
0.015 |
33 |
|
[LDA]H:1251 |
15 |
1 |
504 |
◊ |
H |
x,y,z |
1_555 |
21 |
9 |
14582 |
148.0 |
0.8 |
0.315 |
1 |
0 |
0 |
0.000 |
34 |
|
[U10]L:1285 |
18 |
1 |
1176 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
15 |
1 |
1197 |
142.7 |
-2.6 |
0.659 |
0 |
0 |
0 |
0.011 |
35 |
|
[BCL]M:1304 |
22 |
1 |
1362 |
◊ |
L |
x,y,z |
1_555 |
23 |
8 |
17454 |
131.9 |
-1.6 |
0.700 |
0 |
0 |
0 |
0.007 |
36 |
|
[D10]H:1252 |
9 |
1 |
353 |
f |
H |
x,y,z |
1_555 |
16 |
5 |
14582 |
125.4 |
3.3 |
0.476 |
0 |
0 |
0 |
0.000 |
37 |
|
[LDA]M:1307 |
11 |
1 |
524 |
◊ |
H |
x,y,z |
1_555 |
12 |
6 |
14582 |
115.2 |
-1.2 |
0.097 |
0 |
0 |
0 |
0.015 |
38 |
|
[LDA]H:1251 |
15 |
1 |
504 |
◊ |
M |
x,y,z |
1_555 |
15 |
5 |
18662 |
112.4 |
0.2 |
0.259 |
1 |
0 |
0 |
0.000 |
39 |
|
[BCL]L:1282 |
17 |
1 |
1334 |
◊ |
M |
x,y,z |
1_555 |
17 |
6 |
18662 |
99.2 |
-2.2 |
0.518 |
0 |
0 |
0 |
0.009 |
40 |
|
[D10]H:1254 |
6 |
1 |
298 |
f |
H |
x,y,z |
1_555 |
13 |
4 |
14582 |
94.5 |
2.5 |
0.566 |
0 |
0 |
0 |
0.000 |
41 |
|
[LDA]M:1306 |
9 |
1 |
512 |
◊ |
[LDA]H:1251 |
x,y,z |
1_555 |
8 |
1 |
504 |
93.2 |
2.8 |
0.298 |
0 |
0 |
0 |
0.000 |
42 |
|
[U10]M:1313 |
14 |
1 |
1185 |
f |
[BPH]L:1284 |
x,y,z |
1_555 |
8 |
1 |
1345 |
92.9 |
-1.6 |
0.641 |
0 |
0 |
0 |
0.020 |
43 |
|
[BPH]M:1311 |
12 |
1 |
1311 |
f |
[LDA]M:1305 |
x,y,z |
1_555 |
5 |
1 |
515 |
79.2 |
-1.3 |
0.226 |
0 |
0 |
0 |
0.029 |
44 |
|
[U10]M:1313 |
8 |
1 |
1185 |
◊ |
[LDA]M:1306 |
x,y,z |
1_555 |
8 |
1 |
512 |
78.7 |
1.8 |
0.569 |
0 |
0 |
0 |
0.000 |
45 |
|
[PO4]M:1310 |
5 |
1 |
189 |
f |
M |
x,y,z |
1_555 |
9 |
6 |
18662 |
78.2 |
-3.8 |
0.935 |
3 |
0 |
0 |
0.064 |
46 |
|
[BCL]L:1283 |
9 |
1 |
1189 |
◊ |
[LDA]M:1307 |
x,y,z |
1_555 |
8 |
1 |
524 |
76.4 |
1.6 |
0.483 |
0 |
0 |
0 |
0.000 |
47 |
|
[U10]L:1285 |
9 |
1 |
1176 |
◊ |
M |
x,y,z |
1_555 |
9 |
5 |
18662 |
74.8 |
-2.1 |
0.527 |
0 |
0 |
0 |
0.009 |
48 |
|
[D10]H:1253 |
5 |
1 |
321 |
f |
[D10]H:1252 |
x,y,z |
1_555 |
8 |
1 |
353 |
67.2 |
4.4 |
1.000 |
0 |
0 |
0 |
0.000 |
49 |
|
[LDA]M:1306 |
6 |
1 |
512 |
◊ |
L |
x,y,z |
1_555 |
6 |
3 |
17454 |
66.5 |
-0.0 |
0.259 |
0 |
0 |
0 |
0.000 |
50 |
|
[LDA]M:1306 |
8 |
1 |
512 |
◊ |
M |
x,y,z |
1_555 |
9 |
4 |
18662 |
65.1 |
2.2 |
0.586 |
0 |
0 |
0 |
0.000 |
51 |
|
[PO4]M:1309 |
5 |
1 |
188 |
f |
M |
x,y,z |
1_555 |
6 |
2 |
18662 |
64.4 |
-3.6 |
0.889 |
3 |
0 |
0 |
0.062 |
52 |
|
[D10]H:1253 |
8 |
1 |
321 |
f |
H |
x,y,z |
1_555 |
11 |
2 |
14582 |
63.9 |
1.5 |
0.613 |
0 |
0 |
0 |
0.000 |
53 |
|
L |
5 |
1 |
17454 |
x |
L |
-y+1,x-y,z+1/3 |
2_655 |
6 |
2 |
17454 |
57.6 |
1.4 |
0.925 |
2 |
4 |
0 |
0.000 |
54 |
|
[LDA]M:1305 |
6 |
1 |
515 |
f |
L |
x,y,z |
1_555 |
7 |
3 |
17454 |
57.6 |
0.4 |
0.431 |
0 |
0 |
0 |
0.000 |
55 |
|
[U10]M:1313 |
8 |
1 |
1185 |
◊ |
[LDA]H:1251 |
x,y,z |
1_555 |
5 |
1 |
504 |
50.7 |
0.4 |
0.504 |
0 |
0 |
0 |
0.000 |
56 |
|
[FE]M:1308 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
9 |
5 |
18662 |
48.6 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.102 |
57 |
|
[U10]M:1313 |
7 |
1 |
1185 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
3 |
1 |
1334 |
46.8 |
0.2 |
0.791 |
0 |
0 |
0 |
0.000 |
58 |
|
[FE]M:1308 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
17454 |
44.3 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.027 |
59 |
|
[PO4]M:1309 |
4 |
1 |
188 |
◊ |
L |
x,y,z |
1_555 |
8 |
2 |
17454 |
44.3 |
-2.7 |
0.845 |
0 |
0 |
0 |
0.011 |
60 |
|
[BCL]M:1303 |
6 |
1 |
1197 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
8 |
1 |
1334 |
42.1 |
-1.2 |
0.480 |
0 |
0 |
0 |
0.005 |
61 |
|
[D10]H:1254 |
4 |
1 |
298 |
f |
[D10]H:1252 |
x,y,z |
1_555 |
4 |
1 |
353 |
41.8 |
2.8 |
1.000 |
0 |
0 |
0 |
0.000 |
62 |
|
[D10]H:1253 |
4 |
1 |
321 |
◊ |
[LDA]M:1307 |
x,y,z |
1_555 |
5 |
1 |
524 |
39.8 |
1.7 |
0.460 |
0 |
0 |
0 |
0.000 |
63 |
|
[U10]M:1313 |
3 |
1 |
1185 |
◊ |
[BCL]L:1283 |
x,y,z |
1_555 |
5 |
1 |
1189 |
38.6 |
0.6 |
0.652 |
0 |
0 |
0 |
0.000 |
64 |
|
[BCL]L:1283 |
5 |
1 |
1189 |
◊ |
[BCL]M:1304 |
x,y,z |
1_555 |
8 |
1 |
1362 |
38.4 |
-1.2 |
0.470 |
0 |
0 |
0 |
0.005 |
65 |
|
[BCL]M:1304 |
2 |
1 |
1362 |
◊ |
[LDA]M:1305 |
x,y,z |
1_555 |
4 |
1 |
515 |
32.0 |
0.9 |
0.454 |
0 |
0 |
0 |
0.000 |
66 |
|
[LDA]M:1307 |
5 |
1 |
524 |
◊ |
[LDA]H:1251 |
x,y,z |
1_555 |
2 |
1 |
504 |
31.3 |
0.4 |
0.188 |
0 |
0 |
0 |
0.000 |
67 |
|
[D10]H:1252 |
2 |
1 |
353 |
◊ |
[LDA]M:1307 |
x,y,z |
1_555 |
7 |
1 |
524 |
30.3 |
2.0 |
0.493 |
0 |
0 |
0 |
0.000 |
68 |
|
[D10]H:1254 |
3 |
1 |
298 |
◊ |
[LDA]H:1251 |
x,y,z |
1_555 |
6 |
1 |
504 |
30.3 |
1.8 |
0.518 |
0 |
0 |
0 |
0.000 |
69 |
|
[D10]H:1254 |
1 |
1 |
298 |
f |
[LDA]M:1306 |
x,y,z |
1_555 |
3 |
1 |
512 |
27.6 |
1.6 |
0.525 |
0 |
0 |
0 |
0.000 |
70 |
|
[BCL]L:1282 |
3 |
1 |
1334 |
◊ |
[LDA]M:1306 |
x,y,z |
1_555 |
3 |
1 |
512 |
27.2 |
-0.2 |
0.375 |
0 |
0 |
0 |
0.004 |
71 |
|
[LDA]M:1306 |
2 |
1 |
512 |
f |
H |
x,y,z |
1_555 |
5 |
3 |
14582 |
26.6 |
-0.5 |
0.311 |
0 |
0 |
0 |
0.012 |
72 |
|
[BCL]L:1283 |
5 |
1 |
1189 |
◊ |
[LDA]M:1306 |
x,y,z |
1_555 |
2 |
1 |
512 |
25.2 |
0.2 |
0.338 |
0 |
0 |
0 |
0.000 |
73 |
|
[PO4]M:1309 |
4 |
1 |
188 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
14582 |
20.2 |
-0.4 |
0.949 |
0 |
0 |
0 |
0.005 |
74 |
|
[LDA]M:1307 |
3 |
1 |
524 |
◊ |
L |
x,y,z |
1_555 |
3 |
1 |
17454 |
19.4 |
-0.2 |
0.310 |
0 |
0 |
0 |
0.000 |
75 |
|
[D10]H:1252 |
2 |
1 |
353 |
◊ |
[LDA]H:1251 |
x,y,z |
1_555 |
2 |
1 |
504 |
17.5 |
0.4 |
0.442 |
0 |
0 |
0 |
0.000 |
76 |
|
[LDA]H:1251 |
2 |
1 |
504 |
f |
L |
x,y,z |
1_555 |
3 |
2 |
17454 |
15.9 |
-0.4 |
0.309 |
0 |
0 |
0 |
0.009 |
77 |
|
[U10]M:1313 |
1 |
1 |
1185 |
f |
[LDA]M:1307 |
x,y,z |
1_555 |
3 |
1 |
524 |
14.7 |
-0.2 |
0.298 |
0 |
0 |
0 |
0.002 |
78 |
|
[BCL]L:1283 |
3 |
1 |
1189 |
f |
[LDA]H:1251 |
x,y,z |
1_555 |
1 |
1 |
504 |
13.3 |
0.2 |
0.447 |
0 |
0 |
0 |
0.000 |
79 |
|
[D10]H:1252 |
1 |
1 |
353 |
f |
[LDA]M:1306 |
x,y,z |
1_555 |
1 |
1 |
512 |
11.6 |
0.2 |
0.500 |
0 |
0 |
0 |
0.000 |
80 |
|
[BCL]L:1283 |
1 |
1 |
1189 |
◊ |
[D10]H:1253 |
x,y,z |
1_555 |
1 |
1 |
321 |
4.0 |
0.3 |
0.896 |
0 |
0 |
0 |
0.000 |
81 |
|
[BPH]M:1311 |
1 |
1 |
1311 |
f |
[U10]L:1285 |
x,y,z |
1_555 |
1 |
1 |
1176 |
3.3 |
-0.1 |
0.635 |
0 |
0 |
0 |
0.002 |
82 |
|
[U10]L:1285 |
1 |
1 |
1176 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
14582 |
3.3 |
-0.0 |
0.699 |
0 |
0 |
0 |
0.000 |
83 |
|
[U10]M:1313 |
1 |
1 |
1185 |
f |
[FE]M:1308 |
x,y,z |
1_555 |
1 |
1 |
137 |
2.7 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.003 |
84 |
|
[SPN]M:1312 |
1 |
1 |
1157 |
f |
[BCL]M:1304 |
x,y,z |
1_555 |
1 |
1 |
1362 |
1.9 |
0.1 |
0.690 |
0 |
0 |
0 |
0.000 |
85 |
|
[D10]H:1253 |
1 |
1 |
321 |
f |
[LDA]M:1306 |
x,y,z |
1_555 |
1 |
1 |
512 |
1.8 |
0.0 |
0.559 |
0 |
0 |
0 |
0.000 |
86 |
|
[U10]M:1313 |
1 |
1 |
1185 |
◊ |
H |
x,y,z |
1_555 |
2 |
2 |
14582 |
1.7 |
0.0 |
0.634 |
0 |
0 |
0 |
0.000 |
87 |
|
[FE]M:1308 |
1 |
1 |
137 |
◊ |
[U10]L:1285 |
x,y,z |
1_555 |
1 |
1 |
1176 |
0.6 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
|