| ## |
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 |
84 |
20 |
8905 |
◊ |
B |
-x-1,-y-1,z |
2_445 |
84 |
20 |
8905 |
761.6 |
-6.4 |
0.379 |
12 |
0 |
0 |
0.033 |
| 2 |
2 |
|
B |
58 |
23 |
8905 |
◊ |
A |
x,y,z |
1_555 |
50 |
17 |
8833 |
497.8 |
-6.0 |
0.265 |
4 |
1 |
0 |
0.161 |
| 3 |
3 |
|
B |
29 |
10 |
8905 |
◊ |
A |
-x-1/2,y-1/2,-z+1 |
3_446 |
29 |
11 |
8833 |
274.3 |
-2.2 |
0.450 |
3 |
4 |
0 |
0.000 |
| 4 |
4 |
|
B |
30 |
12 |
8905 |
◊ |
A |
-x,-y-1,z |
2_545 |
21 |
6 |
8833 |
225.1 |
-1.9 |
0.436 |
0 |
2 |
0 |
0.058 |
| 5 |
5 |
|
[U2P]A:1118 |
18 |
1 |
439 |
f |
A |
x,y,z |
1_555 |
27 |
13 |
8833 |
214.5 |
-4.6 |
0.420 |
4 |
0 |
0 |
0.169 |
| 6 |
6 |
|
B |
22 |
7 |
8905 |
◊ |
B |
-x,-y-1,z |
2_545 |
22 |
7 |
8905 |
189.1 |
-4.8 |
0.117 |
0 |
0 |
0 |
0.037 |
| 7 |
7 |
|
A |
20 |
7 |
8833 |
x |
A |
x-1/2,-y-1/2,-z+1 |
4_446 |
17 |
5 |
8833 |
182.1 |
-3.4 |
0.179 |
1 |
0 |
0 |
0.000 |
| 8 |
8 |
|
[U2P]B:1113 |
15 |
1 |
437 |
f |
B |
x,y,z |
1_555 |
19 |
11 |
8905 |
167.4 |
-0.8 |
0.656 |
5 |
0 |
0 |
0.119 |
9 |
|
[U2P]A:1119 |
13 |
1 |
442 |
f |
A |
x,y,z |
1_555 |
16 |
8 |
8833 |
152.4 |
-0.6 |
0.650 |
2 |
0 |
0 |
0.119 |
| Average: |
159.9 |
-0.7 |
0.653 |
4 |
0 |
0 |
0.119 |
| 9 |
10 |
|
[NAG]A:1107 |
11 |
1 |
364 |
cf |
A |
x,y,z |
1_555 |
15 |
6 |
8833 |
152.0 |
2.7 |
0.328 |
1 |
0 |
0 |
0.000 |
11 |
|
[NAG]B:1107 |
11 |
1 |
364 |
cf |
B |
x,y,z |
1_555 |
16 |
7 |
8905 |
150.5 |
2.9 |
0.368 |
0 |
0 |
0 |
0.000 |
| Average: |
151.2 |
2.8 |
0.348 |
1 |
0 |
0 |
0.000 |
| 10 |
12 |
|
[NAG]B:1109 |
11 |
1 |
363 |
cf |
B |
x,y,z |
1_555 |
12 |
5 |
8905 |
140.9 |
4.4 |
0.532 |
0 |
0 |
0 |
0.000 |
13 |
|
[NAG]A:1108 |
10 |
1 |
364 |
cf |
A |
x,y,z |
1_555 |
14 |
5 |
8833 |
140.2 |
4.2 |
0.534 |
0 |
0 |
0 |
0.000 |
| Average: |
140.5 |
4.3 |
0.533 |
0 |
0 |
0 |
0.000 |
| 11 |
14 |
|
[NAG]B:1101 |
13 |
1 |
363 |
cf |
B |
x,y,z |
1_555 |
20 |
6 |
8905 |
140.4 |
3.0 |
0.308 |
1 |
0 |
0 |
0.000 |
15 |
|
[NAG]A:1101 |
12 |
1 |
364 |
cf |
A |
x,y,z |
1_555 |
18 |
6 |
8833 |
138.5 |
3.1 |
0.338 |
0 |
0 |
0 |
0.000 |
| Average: |
139.4 |
3.1 |
0.323 |
1 |
0 |
0 |
0.000 |
| 12 |
16 |
|
[NAG]B:1106 |
10 |
1 |
363 |
cf |
B |
x,y,z |
1_555 |
15 |
8 |
8905 |
132.7 |
3.7 |
0.471 |
0 |
0 |
0 |
0.000 |
17 |
|
[NAG]A:1106 |
10 |
1 |
362 |
cf |
A |
x,y,z |
1_555 |
14 |
8 |
8833 |
132.6 |
3.7 |
0.470 |
0 |
0 |
0 |
0.000 |
| Average: |
132.6 |
3.7 |
0.471 |
0 |
0 |
0 |
0.000 |
| 13 |
18 |
|
[NAG]A:1102 |
11 |
1 |
364 |
f |
A |
x,y,z |
1_555 |
19 |
6 |
8833 |
127.6 |
2.3 |
0.310 |
1 |
0 |
0 |
0.000 |
19 |
|
[NAG]B:1102 |
11 |
1 |
362 |
f |
B |
x,y,z |
1_555 |
17 |
4 |
8905 |
122.5 |
2.3 |
0.300 |
1 |
0 |
0 |
0.000 |
| Average: |
125.1 |
2.3 |
0.305 |
1 |
0 |
0 |
0.000 |
| 14 |
20 |
|
[NAG]A:1109 |
10 |
1 |
364 |
cf |
A |
x,y,z |
1_555 |
13 |
4 |
8833 |
108.5 |
2.9 |
0.382 |
1 |
0 |
0 |
0.000 |
| 15 |
21 |
|
[SO4]B:1110 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
18 |
7 |
8905 |
101.7 |
-15.7 |
0.736 |
5 |
0 |
0 |
0.473 |
| 16 |
22 |
|
[MAN]B:1104 |
9 |
1 |
294 |
f |
B |
x,y,z |
1_555 |
12 |
3 |
8905 |
96.6 |
1.5 |
0.246 |
0 |
0 |
0 |
0.000 |
23 |
|
[MAN]A:1104 |
9 |
1 |
291 |
f |
A |
x,y,z |
1_555 |
13 |
3 |
8833 |
93.9 |
1.4 |
0.258 |
0 |
0 |
0 |
0.000 |
| Average: |
95.2 |
1.4 |
0.252 |
0 |
0 |
0 |
0.000 |
| 17 |
24 |
|
[BMA]B:1103 |
8 |
1 |
295 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
8905 |
87.8 |
1.2 |
0.289 |
2 |
0 |
0 |
0.000 |
| 18 |
25 |
|
[BMA]A:1103 |
8 |
1 |
294 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
8833 |
86.3 |
0.9 |
0.252 |
2 |
0 |
0 |
0.000 |
| 19 |
26 |
|
B |
13 |
3 |
8905 |
◊ |
[NAG]A:1110 |
-x-1/2,y-1/2,-z |
3_445 |
9 |
1 |
365 |
81.9 |
0.6 |
0.186 |
1 |
0 |
0 |
0.000 |
| 20 |
27 |
|
B |
9 |
3 |
8905 |
◊ |
[MAN]A:1113 |
-x-1/2,y-1/2,-z |
3_445 |
5 |
1 |
293 |
77.7 |
2.1 |
0.562 |
3 |
0 |
0 |
0.000 |
| 21 |
28 |
|
B |
10 |
4 |
8905 |
◊ |
[BMA]A:1112 |
-x-1/2,y-1/2,-z |
3_445 |
9 |
1 |
293 |
77.7 |
1.5 |
0.218 |
3 |
0 |
0 |
0.000 |
| 22 |
29 |
|
[SO4]A:1117 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
8833 |
75.9 |
-8.9 |
0.927 |
2 |
0 |
0 |
0.259 |
| 23 |
30 |
|
[NAG]A:1110 |
10 |
1 |
365 |
cf |
[NAG]A:1109 |
x,y,z |
1_555 |
7 |
1 |
364 |
74.3 |
1.9 |
0.083 |
0 |
0 |
0 |
0.000 |
| 24 |
31 |
|
[NAG]A:1102 |
9 |
1 |
364 |
cf |
[NAG]A:1101 |
x,y,z |
1_555 |
6 |
1 |
364 |
73.9 |
1.8 |
0.096 |
0 |
0 |
0 |
0.000 |
32 |
|
[NAG]B:1102 |
9 |
1 |
362 |
cf |
[NAG]B:1101 |
x,y,z |
1_555 |
6 |
1 |
363 |
73.4 |
1.8 |
0.105 |
1 |
0 |
0 |
0.000 |
| Average: |
73.7 |
1.8 |
0.100 |
1 |
0 |
0 |
0.000 |
| 25 |
33 |
|
B |
10 |
4 |
8905 |
◊ |
[NAG]A:1109 |
-x-1/2,y-1/2,-z |
3_445 |
8 |
1 |
364 |
73.7 |
0.9 |
0.233 |
0 |
0 |
0 |
0.000 |
| 26 |
34 |
|
B |
13 |
5 |
8905 |
◊ |
[BMA]A:1111 |
-x-1/2,y-1/2,-z |
3_445 |
8 |
1 |
293 |
73.5 |
0.2 |
0.171 |
0 |
0 |
0 |
0.000 |
| 27 |
35 |
|
[SO4]B:1111 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
8905 |
71.8 |
-10.1 |
0.710 |
4 |
0 |
0 |
0.316 |
| 28 |
36 |
|
B |
6 |
2 |
8905 |
◊ |
[NAG]A:1107 |
-x-1/2,y-1/2,-z+1 |
3_446 |
7 |
1 |
364 |
70.8 |
1.2 |
0.282 |
1 |
0 |
0 |
0.000 |
| 29 |
37 |
|
[SO4]A:1116 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
8833 |
70.1 |
-9.8 |
0.706 |
3 |
0 |
0 |
0.295 |
| 30 |
38 |
|
[NAG]B:1108 |
9 |
1 |
355 |
cf |
[NAG]B:1107 |
x,y,z |
1_555 |
7 |
1 |
364 |
69.9 |
2.3 |
0.112 |
0 |
0 |
0 |
0.000 |
| 31 |
39 |
|
[SO4]B:1112 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
9 |
3 |
8905 |
68.9 |
-8.1 |
0.938 |
3 |
0 |
0 |
0.249 |
| 32 |
40 |
|
[SO4]A:1115 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
5 |
3 |
8833 |
65.7 |
-7.0 |
0.969 |
4 |
0 |
0 |
0.232 |
| 33 |
41 |
|
[NAG]B:1107 |
6 |
1 |
364 |
◊ |
A |
-x-1/2,y-1/2,-z+1 |
3_446 |
5 |
2 |
8833 |
64.6 |
1.1 |
0.307 |
1 |
0 |
0 |
0.000 |
| 34 |
42 |
|
A |
6 |
3 |
8833 |
◊ |
[NAG]A:1108 |
x-1/2,-y-1/2,-z+1 |
4_446 |
5 |
1 |
364 |
62.2 |
0.4 |
0.228 |
0 |
0 |
0 |
0.000 |
| 35 |
43 |
|
[BMA]A:1103 |
6 |
1 |
294 |
cf |
[NAG]A:1102 |
x,y,z |
1_555 |
5 |
1 |
364 |
62.1 |
1.0 |
0.107 |
1 |
0 |
0 |
0.000 |
| 36 |
44 |
|
[BMA]A:1111 |
7 |
1 |
293 |
cf |
[NAG]A:1110 |
x,y,z |
1_555 |
6 |
1 |
365 |
61.5 |
1.2 |
0.089 |
1 |
0 |
0 |
0.000 |
| 37 |
45 |
|
B |
7 |
2 |
8905 |
◊ |
A |
-x-1/2,y-1/2,-z |
3_445 |
10 |
3 |
8833 |
61.4 |
-0.8 |
0.389 |
0 |
0 |
0 |
0.000 |
| 38 |
46 |
|
[BMA]B:1103 |
7 |
1 |
295 |
cf |
[NAG]B:1102 |
x,y,z |
1_555 |
5 |
1 |
362 |
59.7 |
0.9 |
0.098 |
0 |
0 |
0 |
0.000 |
| 39 |
47 |
|
[SO4]A:1115 |
5 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
8905 |
59.6 |
-7.0 |
0.754 |
1 |
0 |
0 |
0.152 |
| 40 |
48 |
|
[BMA]A:1112 |
6 |
1 |
293 |
cf |
[BMA]A:1111 |
x,y,z |
1_555 |
6 |
1 |
293 |
59.3 |
2.6 |
0.194 |
0 |
0 |
0 |
0.000 |
| 41 |
49 |
|
[MAN]B:1104 |
6 |
1 |
294 |
cf |
[BMA]B:1103 |
x,y,z |
1_555 |
6 |
1 |
295 |
58.1 |
2.5 |
0.201 |
0 |
0 |
0 |
0.000 |
50 |
|
[MAN]A:1104 |
6 |
1 |
291 |
cf |
[BMA]A:1103 |
x,y,z |
1_555 |
6 |
1 |
294 |
57.5 |
2.4 |
0.193 |
0 |
0 |
0 |
0.000 |
| Average: |
57.8 |
2.5 |
0.197 |
0 |
0 |
0 |
0.000 |
| 42 |
51 |
|
[MAN]B:1105 |
6 |
1 |
294 |
f |
[NAG]B:1102 |
x,y,z |
1_555 |
7 |
1 |
362 |
56.1 |
2.3 |
0.207 |
0 |
0 |
0 |
0.000 |
| 43 |
52 |
|
[SO4]A:1114 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
7 |
2 |
8833 |
55.1 |
-6.7 |
0.787 |
1 |
0 |
0 |
0.190 |
| 44 |
53 |
|
[MAN]A:1113 |
7 |
1 |
293 |
f |
[NAG]A:1110 |
x,y,z |
1_555 |
6 |
1 |
365 |
54.6 |
1.2 |
0.101 |
0 |
0 |
0 |
0.000 |
| 45 |
54 |
|
[NAG]B:1109 |
4 |
1 |
363 |
◊ |
B |
-x-1,-y-1,z |
2_445 |
7 |
3 |
8905 |
54.4 |
0.4 |
0.305 |
0 |
0 |
0 |
0.000 |
| 46 |
55 |
|
[BMA]A:1105 |
4 |
1 |
292 |
cf |
[BMA]A:1103 |
x,y,z |
1_555 |
5 |
1 |
294 |
54.3 |
2.4 |
0.305 |
0 |
0 |
0 |
0.000 |
| 47 |
56 |
|
[BMA]A:1105 |
6 |
1 |
292 |
f |
[NAG]A:1102 |
x,y,z |
1_555 |
6 |
1 |
364 |
53.2 |
1.7 |
0.158 |
0 |
0 |
0 |
0.000 |
| 48 |
57 |
|
[MAN]B:1105 |
5 |
1 |
294 |
cf |
[BMA]B:1103 |
x,y,z |
1_555 |
5 |
1 |
295 |
53.2 |
2.2 |
0.262 |
0 |
0 |
0 |
0.000 |
| 49 |
58 |
|
[MAN]A:1113 |
6 |
1 |
293 |
cf |
[BMA]A:1111 |
x,y,z |
1_555 |
3 |
1 |
293 |
52.8 |
2.2 |
0.270 |
0 |
0 |
0 |
0.000 |
| 50 |
59 |
|
[MAN]B:1104 |
6 |
1 |
294 |
◊ |
A |
-x-1/2,y-1/2,-z+1 |
3_446 |
6 |
2 |
8833 |
51.7 |
0.5 |
0.214 |
0 |
0 |
0 |
0.000 |
60 |
|
B |
3 |
2 |
8905 |
◊ |
[MAN]A:1104 |
-x-1/2,y-1/2,-z+1 |
3_446 |
4 |
1 |
291 |
23.9 |
0.3 |
0.240 |
0 |
0 |
0 |
0.000 |
| Average: |
37.8 |
0.4 |
0.227 |
0 |
0 |
0 |
0.000 |
| 51 |
61 |
|
[MAN]B:1105 |
6 |
1 |
294 |
f |
B |
x,y,z |
1_555 |
7 |
1 |
8905 |
51.6 |
0.5 |
0.306 |
1 |
0 |
0 |
0.000 |
| 52 |
62 |
|
[SO4]B:1111 |
4 |
1 |
188 |
◊ |
A |
-x,-y-1,z |
2_545 |
5 |
3 |
8833 |
51.0 |
-6.7 |
0.635 |
1 |
0 |
0 |
0.188 |
| 53 |
63 |
|
[BMA]A:1105 |
6 |
1 |
292 |
f |
A |
x,y,z |
1_555 |
7 |
1 |
8833 |
50.8 |
0.1 |
0.250 |
1 |
0 |
0 |
0.009 |
| 54 |
64 |
|
[SO4]B:1112 |
3 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
8833 |
43.0 |
-6.4 |
0.590 |
1 |
0 |
0 |
0.139 |
| 55 |
65 |
|
[U2P]A:1118 |
5 |
1 |
439 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
8905 |
40.8 |
0.5 |
0.664 |
0 |
0 |
0 |
0.000 |
| 56 |
66 |
|
[U2P]B:1113 |
3 |
1 |
437 |
◊ |
A |
x,y,z |
1_555 |
4 |
1 |
8833 |
37.4 |
-2.1 |
0.329 |
1 |
0 |
0 |
0.053 |
| 57 |
67 |
|
B |
4 |
3 |
8905 |
◊ |
[SO4]A:1116 |
-x-1/2,y-1/2,-z+1 |
3_446 |
4 |
1 |
185 |
30.9 |
-3.6 |
0.814 |
0 |
0 |
0 |
0.000 |
| 58 |
68 |
|
[U2P]A:1119 |
5 |
1 |
442 |
f |
[U2P]A:1118 |
x,y,z |
1_555 |
3 |
1 |
439 |
26.7 |
-0.9 |
0.514 |
0 |
0 |
0 |
0.025 |
| 59 |
69 |
|
A |
4 |
1 |
8833 |
◊ |
A |
-x,-y-1,z |
2_545 |
4 |
1 |
8833 |
24.8 |
-0.2 |
0.553 |
0 |
0 |
0 |
0.001 |
| 60 |
70 |
|
[SO4]B:1112 |
2 |
1 |
185 |
◊ |
A |
-x,-y-1,z |
2_545 |
3 |
1 |
8833 |
23.3 |
-3.5 |
0.523 |
0 |
0 |
0 |
0.092 |
| 61 |
71 |
|
[NAG]B:1106 |
2 |
1 |
363 |
◊ |
B |
-x-1,-y-1,z |
2_445 |
3 |
1 |
8905 |
23.2 |
0.5 |
0.431 |
1 |
0 |
0 |
0.000 |
| 62 |
72 |
|
[BMA]A:1112 |
4 |
1 |
293 |
f |
[NAG]A:1110 |
x,y,z |
1_555 |
3 |
1 |
365 |
23.0 |
0.7 |
0.170 |
0 |
0 |
0 |
0.000 |
| 63 |
73 |
|
[BMA]A:1112 |
3 |
1 |
293 |
◊ |
[MAN]A:1104 |
x,y,z-1 |
1_554 |
3 |
1 |
291 |
19.4 |
0.8 |
0.228 |
0 |
0 |
0 |
0.000 |
| 64 |
74 |
|
[NAG]A:1110 |
1 |
1 |
365 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
8833 |
19.3 |
0.9 |
0.782 |
0 |
0 |
0 |
0.000 |
| 65 |
75 |
|
[NAG]B:1108 |
2 |
1 |
355 |
◊ |
[BMA]A:1112 |
-x-1/2,y-1/2,-z |
3_445 |
2 |
1 |
293 |
18.9 |
-0.0 |
0.144 |
1 |
0 |
0 |
0.000 |
| 66 |
76 |
|
[SO4]B:1111 |
4 |
1 |
188 |
◊ |
A |
-x-1/2,y-1/2,-z+1 |
3_446 |
3 |
2 |
8833 |
18.5 |
-2.3 |
0.654 |
0 |
0 |
0 |
0.000 |
| 67 |
77 |
|
[U2P]A:1118 |
3 |
1 |
439 |
f |
[SO4]A:1114 |
x,y,z |
1_555 |
1 |
1 |
186 |
18.2 |
-3.1 |
0.551 |
0 |
0 |
0 |
0.081 |
| 68 |
78 |
|
[NAG]B:1107 |
2 |
1 |
364 |
◊ |
[NAG]A:1107 |
-x-1/2,y-1/2,-z+1 |
3_446 |
2 |
1 |
364 |
14.2 |
0.7 |
0.252 |
0 |
0 |
0 |
0.000 |
| 69 |
79 |
|
[SO4]A:1117 |
2 |
1 |
186 |
f |
[SO4]A:1114 |
x,y,z |
1_555 |
1 |
1 |
186 |
6.5 |
-1.6 |
0.876 |
0 |
0 |
0 |
0.041 |
| 70 |
80 |
|
[NAG]B:1102 |
1 |
1 |
362 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
8833 |
5.7 |
0.3 |
0.479 |
0 |
0 |
0 |
0.000 |
| 71 |
81 |
|
[MAN]B:1104 |
2 |
1 |
294 |
f |
[NAG]B:1102 |
x,y,z |
1_555 |
2 |
1 |
362 |
5.6 |
0.2 |
0.225 |
0 |
0 |
0 |
0.000 |
82 |
|
[MAN]A:1104 |
1 |
1 |
291 |
f |
[NAG]A:1102 |
x,y,z |
1_555 |
1 |
1 |
364 |
0.9 |
0.0 |
0.161 |
0 |
0 |
0 |
0.000 |
| Average: |
3.3 |
0.1 |
0.193 |
0 |
0 |
0 |
0.000 |
| 72 |
83 |
|
[NAG]B:1106 |
1 |
1 |
363 |
◊ |
[NAG]A:1109 |
-x-1/2,y-1/2,-z |
3_445 |
1 |
1 |
364 |
5.3 |
0.3 |
0.286 |
0 |
0 |
0 |
0.000 |
| 73 |
84 |
|
[NAG]B:1108 |
1 |
1 |
355 |
f |
B |
x,y,z |
1_555 |
3 |
1 |
8905 |
4.4 |
0.7 |
0.442 |
0 |
0 |
0 |
0.000 |
| 74 |
85 |
|
[MAN]B:1105 |
1 |
1 |
294 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
8833 |
0.3 |
-0.0 |
0.326 |
0 |
0 |
0 |
0.000 |
|