| ## |
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 |
294 |
75 |
21487 |
◊ |
A |
x,y,z |
1_555 |
315 |
85 |
29993 |
2808.0 |
-24.8 |
0.212 |
34 |
6 |
0 |
0.709 |
2 |
|
D |
293 |
74 |
21696 |
◊ |
C |
x,y,z |
1_555 |
305 |
85 |
30106 |
2802.2 |
-24.4 |
0.172 |
31 |
4 |
0 |
0.709 |
| Average: |
2805.1 |
-24.6 |
0.192 |
33 |
5 |
0 |
0.709 |
| 2 |
3 |
|
T |
151 |
19 |
5610 |
◊ |
A |
x,y,z |
1_555 |
156 |
53 |
29993 |
1315.2 |
-6.2 |
0.734 |
10 |
0 |
0 |
0.434 |
4 |
|
E |
140 |
19 |
5577 |
◊ |
C |
x,y,z |
1_555 |
148 |
51 |
30106 |
1220.2 |
-9.9 |
0.564 |
12 |
0 |
0 |
0.434 |
| Average: |
1267.7 |
-8.1 |
0.649 |
11 |
0 |
0 |
0.434 |
| 3 |
5 |
|
P |
98 |
19 |
4636 |
◊ |
T |
x,y,z |
1_555 |
93 |
20 |
5610 |
930.6 |
-11.4 |
0.664 |
62 |
0 |
0 |
1.000 |
6 |
|
F |
93 |
19 |
4557 |
◊ |
E |
x,y,z |
1_555 |
91 |
21 |
5577 |
915.2 |
-11.1 |
0.682 |
57 |
0 |
0 |
1.000 |
| Average: |
922.9 |
-11.2 |
0.673 |
60 |
0 |
0 |
1.000 |
| 4 |
7 |
|
P |
95 |
15 |
4636 |
◊ |
A |
x,y,z |
1_555 |
105 |
33 |
29993 |
904.3 |
-10.3 |
0.518 |
14 |
0 |
0 |
0.524 |
8 |
|
F |
93 |
14 |
4557 |
◊ |
C |
x,y,z |
1_555 |
111 |
34 |
30106 |
879.6 |
-10.9 |
0.457 |
12 |
0 |
0 |
0.524 |
| Average: |
892.0 |
-10.6 |
0.487 |
13 |
0 |
0 |
0.524 |
| 5 |
9 |
|
C |
68 |
16 |
30106 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
67 |
18 |
29993 |
588.3 |
-3.0 |
0.569 |
1 |
0 |
0 |
0.000 |
| 6 |
10 |
|
D |
60 |
14 |
21696 |
◊ |
B |
-x,y-1/2,-z+1 |
2_546 |
63 |
17 |
21487 |
560.5 |
0.4 |
0.733 |
8 |
10 |
0 |
0.000 |
| 7 |
11 |
|
C |
43 |
11 |
30106 |
◊ |
A |
-x-1,y-1/2,-z+1 |
2_446 |
41 |
11 |
29993 |
415.5 |
-2.6 |
0.483 |
5 |
0 |
0 |
0.000 |
| 8 |
12 |
|
[DTP]A:603 |
28 |
1 |
575 |
f |
A |
x,y,z |
1_555 |
52 |
19 |
29993 |
337.2 |
1.2 |
0.579 |
6 |
0 |
0 |
0.069 |
13 |
|
[DTP]C:601 |
29 |
1 |
563 |
f |
C |
x,y,z |
1_555 |
50 |
17 |
30106 |
335.5 |
1.7 |
0.579 |
9 |
0 |
0 |
0.069 |
| Average: |
336.4 |
1.5 |
0.579 |
8 |
0 |
0 |
0.069 |
| 9 |
14 |
|
[SUC]B:501 |
20 |
1 |
458 |
◊ |
B |
x,y,z |
1_555 |
39 |
14 |
21487 |
273.7 |
4.3 |
0.647 |
9 |
0 |
0 |
0.000 |
| 10 |
15 |
|
[SUC]D:501 |
20 |
1 |
449 |
◊ |
D |
x,y,z |
1_555 |
37 |
13 |
21696 |
263.3 |
3.9 |
0.614 |
6 |
0 |
0 |
0.000 |
| 11 |
16 |
|
[MRG]F:817 |
25 |
1 |
558 |
cf |
F |
x,y,z |
1_555 |
30 |
2 |
4557 |
257.5 |
5.1 |
0.843 |
0 |
0 |
0 |
0.000 |
17 |
|
[MRG]P:817 |
25 |
1 |
567 |
cf |
P |
x,y,z |
1_555 |
31 |
2 |
4636 |
253.7 |
5.4 |
0.866 |
0 |
0 |
0 |
0.000 |
| Average: |
255.6 |
5.3 |
0.855 |
0 |
0 |
0 |
0.000 |
| 12 |
18 |
|
D |
31 |
10 |
21696 |
◊ |
A |
-x,y-1/2,-z+1 |
2_546 |
35 |
17 |
29993 |
256.8 |
2.5 |
0.823 |
5 |
3 |
0 |
0.000 |
| 13 |
19 |
|
B |
27 |
8 |
21487 |
◊ |
C |
x,y,z |
1_555 |
27 |
12 |
30106 |
235.3 |
-2.6 |
0.353 |
2 |
0 |
0 |
0.000 |
| 14 |
20 |
|
B |
16 |
6 |
21487 |
◊ |
A |
-x,y-1/2,-z+1 |
2_546 |
19 |
7 |
29993 |
124.5 |
-1.3 |
0.476 |
0 |
0 |
0 |
0.000 |
| 15 |
21 |
|
[EDO]D:502 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
22 |
9 |
21696 |
121.0 |
3.6 |
0.644 |
4 |
0 |
0 |
0.000 |
| 16 |
22 |
|
[EDO]B:503 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
21 |
9 |
21487 |
119.1 |
3.5 |
0.515 |
4 |
0 |
0 |
0.000 |
| 17 |
23 |
|
[EDO]B:504 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
22 |
9 |
21487 |
115.8 |
3.5 |
0.648 |
2 |
0 |
0 |
0.000 |
| 18 |
24 |
|
[SO4]B:502 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
18 |
8 |
21487 |
112.1 |
-14.5 |
0.759 |
0 |
0 |
0 |
0.181 |
| 19 |
25 |
|
[MRG]P:817 |
9 |
1 |
567 |
◊ |
A |
x,y,z |
1_555 |
15 |
8 |
29993 |
112.0 |
-3.0 |
0.174 |
1 |
0 |
0 |
0.123 |
26 |
|
[MRG]F:817 |
9 |
1 |
558 |
◊ |
C |
x,y,z |
1_555 |
12 |
6 |
30106 |
103.9 |
-3.6 |
0.110 |
1 |
0 |
0 |
0.123 |
| Average: |
108.0 |
-3.3 |
0.142 |
1 |
0 |
0 |
0.123 |
| 20 |
27 |
|
[DTP]A:603 |
17 |
1 |
575 |
◊ |
P |
x,y,z |
1_555 |
13 |
1 |
4636 |
99.5 |
3.1 |
0.716 |
0 |
0 |
0 |
0.000 |
28 |
|
[DTP]C:601 |
18 |
1 |
563 |
◊ |
F |
x,y,z |
1_555 |
14 |
1 |
4557 |
97.8 |
2.9 |
0.712 |
0 |
0 |
0 |
0.000 |
| Average: |
98.7 |
3.0 |
0.714 |
0 |
0 |
0 |
0.000 |
| 21 |
29 |
|
[MRG]F:817 |
8 |
1 |
558 |
◊ |
E |
x,y,z |
1_555 |
14 |
4 |
5577 |
96.9 |
-1.3 |
0.472 |
5 |
0 |
0 |
0.098 |
30 |
|
[MRG]P:817 |
8 |
1 |
567 |
◊ |
T |
x,y,z |
1_555 |
13 |
3 |
5610 |
96.6 |
-0.4 |
0.528 |
4 |
0 |
0 |
0.098 |
| Average: |
96.7 |
-0.8 |
0.500 |
5 |
0 |
0 |
0.098 |
| 22 |
31 |
|
[EDO]C:604 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
15 |
7 |
21696 |
93.0 |
2.6 |
0.469 |
2 |
0 |
0 |
0.000 |
| 23 |
32 |
|
F |
13 |
3 |
4557 |
◊ |
D |
x,y,z |
1_555 |
9 |
4 |
21696 |
83.8 |
-2.7 |
0.447 |
0 |
0 |
0 |
0.038 |
33 |
|
P |
11 |
3 |
4636 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
21487 |
71.2 |
-2.9 |
0.348 |
1 |
0 |
0 |
0.038 |
| Average: |
77.5 |
-2.8 |
0.397 |
1 |
0 |
0 |
0.038 |
| 24 |
34 |
|
[EDO]C:604 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
9 |
3 |
30106 |
76.9 |
0.9 |
0.179 |
1 |
0 |
0 |
0.000 |
| 25 |
35 |
|
[EDO]T:801 |
4 |
1 |
184 |
f |
T |
x,y,z |
1_555 |
11 |
4 |
5610 |
73.8 |
0.9 |
0.700 |
4 |
0 |
0 |
0.100 |
| 26 |
36 |
|
[DTP]A:603 |
7 |
1 |
575 |
◊ |
T |
x,y,z |
1_555 |
11 |
2 |
5610 |
73.4 |
0.3 |
0.563 |
1 |
0 |
0 |
0.005 |
37 |
|
[DTP]C:601 |
7 |
1 |
563 |
◊ |
E |
x,y,z |
1_555 |
11 |
2 |
5577 |
70.5 |
0.3 |
0.580 |
1 |
0 |
0 |
0.005 |
| Average: |
72.0 |
0.3 |
0.571 |
1 |
0 |
0 |
0.005 |
| 27 |
38 |
|
E |
9 |
4 |
5577 |
◊ |
D |
x,y,z |
1_555 |
7 |
4 |
21696 |
66.5 |
-1.7 |
0.371 |
2 |
0 |
0 |
0.020 |
39 |
|
T |
6 |
4 |
5610 |
◊ |
B |
x,y,z |
1_555 |
7 |
5 |
21487 |
49.5 |
-1.4 |
0.389 |
1 |
0 |
0 |
0.020 |
| Average: |
58.0 |
-1.6 |
0.380 |
2 |
0 |
0 |
0.020 |
| 28 |
40 |
|
[MG]A:602 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
11 |
8 |
29993 |
57.1 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.258 |
41 |
|
[MG]C:603 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
10 |
7 |
30106 |
55.2 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.258 |
| Average: |
56.1 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.258 |
| 29 |
42 |
|
[SO4]B:502 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
29993 |
53.7 |
-7.2 |
0.549 |
1 |
0 |
0 |
0.095 |
| 30 |
43 |
|
[EDO]T:801 |
3 |
1 |
184 |
◊ |
P |
x,y,z |
1_555 |
7 |
5 |
4636 |
40.8 |
0.6 |
0.778 |
2 |
0 |
0 |
0.008 |
| 31 |
44 |
|
[DTP]A:603 |
4 |
1 |
575 |
f |
[MG]A:601 |
x,y,z |
1_555 |
1 |
1 |
98 |
35.2 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.166 |
45 |
|
[DTP]C:601 |
4 |
1 |
563 |
f |
[MG]C:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
33.2 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.166 |
| Average: |
34.2 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.166 |
| 32 |
46 |
|
[MG]C:602 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
10 |
7 |
30106 |
34.6 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.157 |
47 |
|
[MG]A:601 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
6 |
29993 |
34.5 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.157 |
| Average: |
34.5 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.157 |
| 33 |
48 |
|
F |
5 |
2 |
4557 |
◊ |
T |
x,y-1,z |
1_545 |
7 |
1 |
5610 |
30.2 |
0.0 |
0.590 |
0 |
0 |
0 |
0.000 |
| 34 |
49 |
|
[EDO]B:503 |
2 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
3 |
1 |
30106 |
23.2 |
0.8 |
0.907 |
0 |
0 |
0 |
0.000 |
| 35 |
50 |
|
F |
5 |
2 |
4557 |
◊ |
A |
x,y-1,z |
1_545 |
4 |
2 |
29993 |
21.2 |
-0.2 |
0.613 |
0 |
0 |
0 |
0.000 |
| 36 |
51 |
|
D |
4 |
3 |
21696 |
◊ |
A |
x,y-1,z |
1_545 |
3 |
2 |
29993 |
17.5 |
0.1 |
0.563 |
0 |
0 |
0 |
0.000 |
| 37 |
52 |
|
[SUC]D:501 |
1 |
1 |
449 |
f |
F |
x,y,z |
1_555 |
1 |
1 |
4557 |
16.2 |
-1.2 |
0.203 |
0 |
0 |
0 |
0.038 |
| 38 |
53 |
|
D |
2 |
1 |
21696 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
21487 |
9.5 |
-0.0 |
0.419 |
0 |
0 |
0 |
0.000 |
| 39 |
54 |
|
[MG]A:602 |
1 |
1 |
98 |
◊ |
T |
x,y,z |
1_555 |
1 |
1 |
5610 |
8.0 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.014 |
55 |
|
[MG]C:603 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
5577 |
2.1 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.014 |
| Average: |
5.0 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.014 |
| 40 |
56 |
|
[SUC]B:501 |
1 |
1 |
458 |
f |
P |
x,y,z |
1_555 |
1 |
1 |
4636 |
2.7 |
-0.2 |
0.252 |
0 |
0 |
0 |
0.007 |
|