| ## |
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 |
|
A |
142 |
43 |
16650 |
◊ |
A |
-x,y,-z-1 |
2_554 |
142 |
43 |
16650 |
1295.3 |
-0.6 |
0.781 |
16 |
18 |
0 |
0.098 |
2 |
|
D |
119 |
36 |
16252 |
◊ |
C |
-x,y,-z |
2_555 |
117 |
34 |
16263 |
1112.4 |
1.2 |
0.890 |
17 |
20 |
0 |
0.098 |
| Average: |
1203.9 |
0.3 |
0.836 |
17 |
19 |
0 |
0.098 |
| 2 |
3 |
|
D |
56 |
12 |
16252 |
◊ |
B |
x,y,z |
1_555 |
66 |
21 |
15817 |
570.1 |
2.6 |
0.793 |
13 |
9 |
0 |
0.000 |
| 3 |
4 |
|
B |
53 |
21 |
15817 |
◊ |
A |
x,y,z |
1_555 |
58 |
21 |
16650 |
526.2 |
-6.5 |
0.197 |
2 |
4 |
0 |
0.000 |
| 4 |
5 |
|
D |
48 |
14 |
16252 |
◊ |
B |
-x-1/2,y-1/2,-z-1 |
4_444 |
46 |
14 |
15817 |
487.9 |
3.1 |
0.907 |
12 |
8 |
0 |
0.000 |
6 |
|
C |
48 |
15 |
16263 |
◊ |
A |
x,y-1,z |
1_545 |
50 |
14 |
16650 |
486.1 |
3.8 |
0.920 |
12 |
8 |
0 |
0.000 |
| Average: |
487.0 |
3.5 |
0.913 |
12 |
8 |
0 |
0.000 |
| 5 |
7 |
|
[D15]C:600 |
32 |
1 |
697 |
f |
C |
x,y,z |
1_555 |
70 |
25 |
16263 |
457.3 |
-13.7 |
0.401 |
4 |
0 |
0 |
0.297 |
8 |
|
[D15]D:600 |
32 |
1 |
699 |
f |
D |
x,y,z |
1_555 |
73 |
25 |
16252 |
454.3 |
-13.9 |
0.423 |
4 |
0 |
0 |
0.297 |
9 |
|
[D15]A:600 |
32 |
1 |
696 |
f |
A |
x,y,z |
1_555 |
68 |
24 |
16650 |
451.6 |
-13.9 |
0.334 |
4 |
0 |
0 |
0.297 |
10 |
|
[D15]B:600 |
32 |
1 |
689 |
f |
B |
x,y,z |
1_555 |
68 |
25 |
15817 |
415.6 |
-13.1 |
0.361 |
3 |
0 |
0 |
0.297 |
| Average: |
444.7 |
-13.7 |
0.380 |
4 |
0 |
0 |
0.297 |
| 6 |
11 |
|
C |
30 |
10 |
16263 |
◊ |
A |
x,y,z |
1_555 |
28 |
9 |
16650 |
248.7 |
2.5 |
0.883 |
3 |
2 |
0 |
0.000 |
| 7 |
12 |
|
[P6G]B:700 |
16 |
1 |
436 |
f |
B |
x,y,z |
1_555 |
26 |
9 |
15817 |
201.4 |
2.4 |
0.474 |
2 |
0 |
0 |
0.000 |
13 |
|
[P6G]C:700 |
16 |
1 |
427 |
f |
C |
x,y,z |
1_555 |
26 |
9 |
16263 |
189.3 |
3.1 |
0.523 |
4 |
0 |
0 |
0.000 |
| Average: |
195.3 |
2.7 |
0.499 |
3 |
0 |
0 |
0.000 |
| 8 |
14 |
|
[P6G]A:700 |
16 |
1 |
439 |
◊ |
A |
x,y,z |
1_555 |
26 |
9 |
16650 |
194.5 |
2.4 |
0.437 |
5 |
0 |
0 |
0.000 |
| 9 |
15 |
|
[P6G]D:700 |
16 |
1 |
450 |
◊ |
D |
x,y,z |
1_555 |
24 |
9 |
16252 |
187.8 |
2.1 |
0.462 |
3 |
0 |
0 |
0.000 |
| 10 |
16 |
|
[P6G]A:701 |
13 |
1 |
402 |
◊ |
A |
x,y,z |
1_555 |
25 |
9 |
16650 |
180.5 |
4.2 |
0.529 |
3 |
0 |
0 |
0.000 |
| 11 |
17 |
|
[P6G]B:701 |
13 |
1 |
393 |
◊ |
B |
x,y,z |
1_555 |
22 |
8 |
15817 |
171.0 |
3.8 |
0.489 |
4 |
0 |
0 |
0.000 |
| 12 |
18 |
|
D |
22 |
7 |
16252 |
f |
[P6G]B:701 |
-x-1/2,y-1/2,-z-1 |
4_444 |
13 |
1 |
393 |
170.8 |
1.3 |
0.358 |
5 |
0 |
0 |
0.007 |
| 13 |
19 |
|
C |
22 |
7 |
16263 |
f |
[P6G]A:701 |
x,y-1,z |
1_545 |
12 |
1 |
402 |
167.4 |
0.4 |
0.326 |
4 |
0 |
0 |
0.009 |
| 14 |
20 |
|
[P6G]A:702 |
7 |
1 |
263 |
f |
A |
x,y,z |
1_555 |
25 |
8 |
16650 |
150.8 |
3.8 |
0.293 |
0 |
0 |
0 |
0.000 |
| 15 |
21 |
|
[P6G]B:702 |
7 |
1 |
257 |
◊ |
B |
x,y,z |
1_555 |
20 |
4 |
15817 |
127.8 |
3.9 |
0.245 |
1 |
0 |
0 |
0.000 |
| 16 |
22 |
|
[SO4]C:1482 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
14 |
9 |
16263 |
104.0 |
-12.8 |
0.874 |
3 |
0 |
0 |
0.095 |
| 17 |
23 |
|
[SO4]B:1482 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
14 |
9 |
15817 |
97.8 |
-12.0 |
0.867 |
3 |
0 |
0 |
0.016 |
| 18 |
24 |
|
[SO4]A:1483 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
9 |
16650 |
96.7 |
-11.2 |
0.890 |
4 |
0 |
0 |
0.245 |
| 19 |
25 |
|
[SO4]D:1482 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
13 |
8 |
16252 |
96.0 |
-11.3 |
0.897 |
3 |
0 |
0 |
0.085 |
| 20 |
26 |
|
[SO4]B:1483 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
17 |
5 |
15817 |
92.3 |
-13.9 |
0.770 |
2 |
0 |
0 |
0.018 |
| 21 |
27 |
|
[SO4]B:1484 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
15817 |
87.9 |
-11.6 |
0.879 |
4 |
0 |
0 |
0.016 |
| 22 |
28 |
|
[SO4]C:1484 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
16263 |
79.3 |
-10.9 |
0.855 |
4 |
0 |
0 |
0.085 |
| 23 |
29 |
|
[D15]B:600 |
11 |
1 |
689 |
◊ |
D |
x,y,z |
1_555 |
10 |
3 |
16252 |
77.5 |
0.3 |
0.890 |
0 |
0 |
0 |
0.000 |
| 24 |
30 |
|
[CL]B:1485 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
15817 |
73.0 |
-10.6 |
0.000 |
0 |
0 |
0 |
0.013 |
| 25 |
31 |
|
[SO4]C:1483 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
16263 |
69.7 |
-9.1 |
0.895 |
2 |
0 |
0 |
0.067 |
| 26 |
32 |
|
[CL]A:620 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
16650 |
60.4 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.163 |
33 |
|
[CL]B:620 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
15817 |
59.8 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.163 |
34 |
|
[CL]C:620 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
17 |
6 |
16263 |
58.5 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.163 |
35 |
|
[CL]D:620 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
16 |
6 |
16252 |
55.9 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.163 |
| Average: |
58.7 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.163 |
| 27 |
36 |
|
[CL]C:1485 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
16263 |
60.4 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.053 |
| 28 |
37 |
|
[P6G]D:700 |
4 |
1 |
450 |
f |
B |
x,y,z |
1_555 |
7 |
2 |
15817 |
52.3 |
-1.2 |
0.250 |
0 |
0 |
0 |
0.001 |
| 29 |
38 |
|
[SO4]C:1482 |
4 |
1 |
185 |
f |
[D15]C:600 |
x,y,z |
1_555 |
7 |
1 |
697 |
44.9 |
-5.3 |
0.976 |
1 |
0 |
0 |
0.039 |
| 30 |
39 |
|
[CL]D:1483 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
16252 |
44.6 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.034 |
| 31 |
40 |
|
B |
4 |
2 |
15817 |
◊ |
D |
-x-1/2,y-1/2,-z-1 |
4_444 |
3 |
1 |
16252 |
44.1 |
0.3 |
0.730 |
1 |
0 |
0 |
0.000 |
| 32 |
41 |
|
[SO4]D:1482 |
3 |
1 |
184 |
f |
[D15]D:600 |
x,y,z |
1_555 |
6 |
1 |
699 |
42.8 |
-5.3 |
0.946 |
1 |
0 |
0 |
0.039 |
| 33 |
42 |
|
[P6G]A:700 |
4 |
1 |
439 |
◊ |
[D15]A:600 |
x,y,z |
1_555 |
6 |
1 |
696 |
42.5 |
0.8 |
0.678 |
0 |
0 |
0 |
0.000 |
43 |
|
[P6G]D:700 |
3 |
1 |
450 |
◊ |
[D15]D:600 |
x,y,z |
1_555 |
6 |
1 |
699 |
35.5 |
0.6 |
0.715 |
0 |
0 |
0 |
0.000 |
| Average: |
39.0 |
0.7 |
0.697 |
0 |
0 |
0 |
0.000 |
| 34 |
44 |
|
[SO4]A:1483 |
4 |
1 |
185 |
f |
[D15]A:600 |
x,y,z |
1_555 |
8 |
1 |
696 |
42.1 |
-4.3 |
0.982 |
1 |
0 |
0 |
0.089 |
| 35 |
45 |
|
[CL]D:620 |
1 |
1 |
125 |
f |
[D15]D:600 |
x,y,z |
1_555 |
5 |
1 |
699 |
40.4 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.089 |
46 |
|
[CL]C:620 |
1 |
1 |
125 |
f |
[D15]C:600 |
x,y,z |
1_555 |
5 |
1 |
697 |
39.7 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.089 |
47 |
|
[CL]A:620 |
1 |
1 |
125 |
f |
[D15]A:600 |
x,y,z |
1_555 |
5 |
1 |
696 |
39.5 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.089 |
48 |
|
[CL]B:620 |
1 |
1 |
125 |
f |
[D15]B:600 |
x,y,z |
1_555 |
4 |
1 |
689 |
38.4 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.089 |
| Average: |
39.5 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.089 |
| 36 |
49 |
|
[P6G]B:700 |
3 |
1 |
436 |
f |
[D15]B:600 |
x,y,z |
1_555 |
7 |
1 |
689 |
40.4 |
0.8 |
0.724 |
0 |
0 |
0 |
0.000 |
50 |
|
[P6G]C:700 |
3 |
1 |
427 |
f |
[D15]C:600 |
x,y,z |
1_555 |
6 |
1 |
697 |
40.3 |
0.8 |
0.734 |
0 |
0 |
0 |
0.000 |
| Average: |
40.3 |
0.8 |
0.729 |
0 |
0 |
0 |
0.000 |
| 37 |
51 |
|
[SO4]A:1483 |
4 |
1 |
185 |
◊ |
A |
-x,y,-z-1 |
2_554 |
5 |
2 |
16650 |
40.2 |
-4.8 |
0.676 |
0 |
0 |
0 |
0.090 |
| 38 |
52 |
|
[SO4]B:1482 |
4 |
1 |
186 |
f |
[D15]B:600 |
x,y,z |
1_555 |
7 |
1 |
689 |
39.5 |
-4.5 |
0.979 |
1 |
0 |
0 |
0.006 |
| 39 |
53 |
|
[SO4]B:1483 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
16252 |
38.9 |
-3.2 |
0.979 |
2 |
0 |
0 |
0.000 |
| 40 |
54 |
|
[P6G]B:702 |
5 |
1 |
257 |
f |
D |
x,y,z |
1_555 |
6 |
2 |
16252 |
38.8 |
1.3 |
0.101 |
0 |
0 |
0 |
0.000 |
| 41 |
55 |
|
[CL]D:1484 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
3 |
2 |
16252 |
34.9 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.024 |
| 42 |
56 |
|
[CL]D:1484 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
15817 |
32.2 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| 43 |
57 |
|
[SO4]D:1482 |
2 |
1 |
184 |
◊ |
C |
-x,y,-z |
2_555 |
3 |
2 |
16263 |
30.2 |
-3.7 |
0.888 |
0 |
0 |
0 |
0.025 |
| 44 |
58 |
|
B |
4 |
2 |
15817 |
◊ |
A |
-x,y,-z-1 |
2_554 |
3 |
1 |
16650 |
28.1 |
0.6 |
0.829 |
0 |
0 |
0 |
0.000 |
| 45 |
59 |
|
[SO4]C:1482 |
2 |
1 |
185 |
◊ |
D |
-x,y,-z |
2_555 |
3 |
1 |
16252 |
10.8 |
-1.3 |
0.754 |
0 |
0 |
0 |
0.009 |
| 46 |
60 |
|
[CL]D:1483 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
15817 |
7.6 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| 47 |
61 |
|
[CL]B:1485 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
16650 |
6.6 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| 48 |
62 |
|
[SO4]B:1482 |
1 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
16252 |
5.4 |
-0.6 |
0.803 |
0 |
0 |
0 |
0.000 |
|