| ## |
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 |
339 |
98 |
23158 |
◊ |
A |
x,y,z |
1_555 |
340 |
97 |
23166 |
3061.3 |
-34.2 |
0.016 |
42 |
0 |
0 |
0.263 |
| 2 |
2 |
|
[HEC]B:601 |
43 |
1 |
836 |
cf |
B |
x,y,z |
1_555 |
73 |
27 |
23158 |
597.1 |
-22.6 |
0.094 |
3 |
0 |
0 |
0.239 |
3 |
|
[HEC]A:601 |
43 |
1 |
836 |
cf |
A |
x,y,z |
1_555 |
74 |
28 |
23166 |
595.4 |
-22.7 |
0.101 |
3 |
0 |
0 |
0.239 |
| Average: |
596.2 |
-22.7 |
0.097 |
3 |
0 |
0 |
0.239 |
| 3 |
4 |
|
[DHE]A:602 |
46 |
1 |
853 |
f |
A |
x,y,z |
1_555 |
87 |
30 |
23166 |
594.2 |
-17.1 |
0.578 |
12 |
0 |
0 |
0.223 |
5 |
|
[DHE]B:602 |
46 |
1 |
847 |
f |
B |
x,y,z |
1_555 |
83 |
30 |
23158 |
585.7 |
-16.6 |
0.588 |
13 |
0 |
0 |
0.223 |
| Average: |
589.9 |
-16.8 |
0.583 |
13 |
0 |
0 |
0.223 |
| 4 |
6 |
|
B |
53 |
14 |
23158 |
x |
B |
-x+1/2,y-1/2,-z+1 |
3_546 |
52 |
12 |
23158 |
453.7 |
-1.6 |
0.519 |
2 |
0 |
0 |
0.000 |
7 |
|
A |
49 |
10 |
23166 |
x |
A |
-x+1/2,y-1/2,-z |
3_545 |
52 |
15 |
23166 |
429.3 |
-1.8 |
0.497 |
4 |
0 |
0 |
0.000 |
| Average: |
441.5 |
-1.7 |
0.508 |
3 |
0 |
0 |
0.000 |
| 5 |
8 |
|
B |
51 |
14 |
23158 |
◊ |
B |
-x,-y,z |
2_555 |
51 |
14 |
23158 |
453.2 |
1.3 |
0.747 |
4 |
6 |
0 |
0.000 |
| 6 |
9 |
|
[DHE]B:602 |
17 |
1 |
847 |
◊ |
A |
x,y,z |
1_555 |
15 |
4 |
23166 |
115.1 |
-3.7 |
0.604 |
0 |
0 |
0 |
0.037 |
10 |
|
[DHE]A:602 |
17 |
1 |
853 |
◊ |
B |
x,y,z |
1_555 |
16 |
4 |
23158 |
112.4 |
-3.8 |
0.600 |
0 |
0 |
0 |
0.037 |
| Average: |
113.8 |
-3.8 |
0.602 |
0 |
0 |
0 |
0.037 |
| 7 |
11 |
|
A |
13 |
3 |
23166 |
◊ |
A |
-x,-y,z |
2_555 |
13 |
3 |
23166 |
102.9 |
-2.1 |
0.228 |
0 |
0 |
0 |
0.000 |
| 8 |
12 |
|
[PO4]A:604 |
5 |
1 |
195 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
23158 |
93.1 |
-3.2 |
0.952 |
2 |
0 |
0 |
0.021 |
| 9 |
13 |
|
[PO4]B:604 |
5 |
1 |
195 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
23166 |
93.0 |
-3.3 |
0.950 |
2 |
0 |
0 |
0.021 |
| 10 |
14 |
|
[HEC]A:601 |
3 |
1 |
836 |
◊ |
B |
x,y,z |
1_555 |
12 |
3 |
23158 |
73.2 |
-1.6 |
0.474 |
0 |
0 |
0 |
0.016 |
15 |
|
[HEC]B:601 |
3 |
1 |
836 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
23166 |
72.8 |
-1.7 |
0.443 |
0 |
0 |
0 |
0.016 |
| Average: |
73.0 |
-1.7 |
0.458 |
0 |
0 |
0 |
0.016 |
| 11 |
16 |
|
[CL]B:605 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
23166 |
49.8 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.063 |
17 |
|
[CL]A:605 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
23158 |
48.7 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.063 |
| Average: |
49.2 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.063 |
| 12 |
18 |
|
[CL]B:605 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
23158 |
48.1 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.062 |
19 |
|
[CL]A:605 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
23166 |
47.5 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.062 |
| Average: |
47.8 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.062 |
| 13 |
20 |
|
[OH]B:603 |
1 |
1 |
99 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
23158 |
36.7 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.015 |
21 |
|
[OH]A:603 |
1 |
1 |
99 |
f |
A |
x,y,z |
1_555 |
9 |
6 |
23166 |
36.5 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.015 |
| Average: |
36.6 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.015 |
| 14 |
22 |
|
[DHE]A:602 |
16 |
1 |
853 |
f |
[OH]A:603 |
x,y,z |
1_555 |
1 |
1 |
99 |
31.5 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.030 |
23 |
|
[DHE]B:602 |
16 |
1 |
847 |
f |
[OH]B:603 |
x,y,z |
1_555 |
1 |
1 |
99 |
31.4 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.030 |
| Average: |
31.4 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.030 |
| 15 |
24 |
|
[OH]A:603 |
1 |
1 |
99 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
23158 |
20.3 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.010 |
25 |
|
[OH]B:603 |
1 |
1 |
99 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
23166 |
20.3 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.010 |
| Average: |
20.3 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.010 |
|