| ## |
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 |
155 |
43 |
23545 |
x |
B |
z-1/2,-x+1/2,-y+1 |
6_456 |
155 |
40 |
23545 |
1480.8 |
-12.3 |
0.277 |
8 |
8 |
0 |
0.084 |
2 |
|
A |
154 |
39 |
23603 |
x |
A |
z-1/2,-x+1/2,-y+1 |
6_456 |
152 |
43 |
23603 |
1472.5 |
-11.7 |
0.328 |
2 |
7 |
0 |
0.084 |
| Average: |
1476.6 |
-12.0 |
0.303 |
5 |
8 |
0 |
0.084 |
| 2 |
3 |
|
B |
127 |
38 |
23545 |
◊ |
A |
x,y,z |
1_555 |
125 |
38 |
23603 |
1192.5 |
-5.0 |
0.615 |
6 |
0 |
0 |
0.020 |
| 3 |
4 |
|
[HEC]A:1001 |
43 |
1 |
836 |
cf |
A |
x,y,z |
1_555 |
81 |
25 |
23603 |
563.0 |
-21.5 |
0.232 |
3 |
0 |
0 |
0.116 |
5 |
|
[HEC]B:1001 |
43 |
1 |
828 |
cf |
B |
x,y,z |
1_555 |
82 |
26 |
23545 |
540.1 |
-19.3 |
0.316 |
3 |
0 |
0 |
0.116 |
| Average: |
551.5 |
-20.4 |
0.274 |
3 |
0 |
0 |
0.116 |
| 4 |
6 |
|
[HEC]B:1005 |
42 |
1 |
822 |
cf |
B |
x,y,z |
1_555 |
70 |
24 |
23545 |
537.8 |
-19.7 |
0.114 |
1 |
0 |
0 |
0.105 |
7 |
|
[HEC]A:1005 |
42 |
1 |
825 |
cf |
A |
x,y,z |
1_555 |
70 |
25 |
23603 |
536.3 |
-19.8 |
0.117 |
1 |
0 |
0 |
0.105 |
| Average: |
537.0 |
-19.8 |
0.116 |
1 |
0 |
0 |
0.105 |
| 5 |
8 |
|
[HEC]A:1002 |
43 |
1 |
826 |
cf |
A |
x,y,z |
1_555 |
77 |
28 |
23603 |
524.3 |
-21.0 |
0.138 |
6 |
0 |
0 |
0.121 |
9 |
|
[HEC]B:1002 |
43 |
1 |
825 |
cf |
B |
x,y,z |
1_555 |
77 |
28 |
23545 |
517.5 |
-18.8 |
0.287 |
6 |
0 |
0 |
0.121 |
| Average: |
520.9 |
-19.9 |
0.213 |
6 |
0 |
0 |
0.121 |
| 6 |
10 |
|
[HEC]A:1004 |
42 |
1 |
811 |
cf |
A |
x,y,z |
1_555 |
78 |
29 |
23603 |
512.9 |
-13.6 |
0.732 |
3 |
0 |
0 |
0.081 |
11 |
|
[HEC]B:1004 |
42 |
1 |
807 |
cf |
B |
x,y,z |
1_555 |
80 |
30 |
23545 |
512.2 |
-15.2 |
0.666 |
3 |
0 |
0 |
0.081 |
| Average: |
512.5 |
-14.4 |
0.699 |
3 |
0 |
0 |
0.081 |
| 7 |
12 |
|
[HEC]A:1007 |
43 |
1 |
817 |
cf |
A |
x,y,z |
1_555 |
86 |
26 |
23603 |
511.8 |
-19.0 |
0.226 |
2 |
0 |
0 |
0.102 |
13 |
|
[HEC]B:1007 |
43 |
1 |
819 |
cf |
B |
x,y,z |
1_555 |
88 |
27 |
23545 |
503.8 |
-18.8 |
0.228 |
2 |
0 |
0 |
0.102 |
| Average: |
507.8 |
-18.9 |
0.227 |
2 |
0 |
0 |
0.102 |
| 8 |
14 |
|
[HEC]A:1008 |
42 |
1 |
842 |
cf |
A |
x,y,z |
1_555 |
51 |
20 |
23603 |
491.9 |
-18.2 |
0.038 |
0 |
0 |
0 |
0.094 |
15 |
|
[HEC]B:1008 |
42 |
1 |
845 |
cf |
B |
x,y,z |
1_555 |
51 |
20 |
23545 |
483.1 |
-18.1 |
0.034 |
0 |
0 |
0 |
0.094 |
| Average: |
487.5 |
-18.1 |
0.036 |
0 |
0 |
0 |
0.094 |
| 9 |
16 |
|
[HEC]A:1006 |
43 |
1 |
849 |
cf |
A |
x,y,z |
1_555 |
83 |
28 |
23603 |
487.2 |
-18.8 |
0.258 |
1 |
0 |
0 |
0.100 |
17 |
|
[HEC]B:1006 |
43 |
1 |
846 |
cf |
B |
x,y,z |
1_555 |
86 |
28 |
23545 |
487.2 |
-18.8 |
0.252 |
1 |
0 |
0 |
0.100 |
| Average: |
487.2 |
-18.8 |
0.255 |
1 |
0 |
0 |
0.100 |
| 10 |
18 |
|
[HEC]B:1003 |
43 |
1 |
845 |
cf |
B |
x,y,z |
1_555 |
57 |
21 |
23545 |
462.0 |
-15.6 |
0.116 |
0 |
0 |
0 |
0.081 |
19 |
|
[HEC]A:1003 |
43 |
1 |
845 |
cf |
A |
x,y,z |
1_555 |
57 |
21 |
23603 |
453.2 |
-15.5 |
0.107 |
0 |
0 |
0 |
0.081 |
| Average: |
457.6 |
-15.6 |
0.111 |
0 |
0 |
0 |
0.081 |
| 11 |
20 |
|
A |
32 |
10 |
23603 |
◊ |
B |
-z+1/2,-x,y+1/2 |
7_555 |
43 |
16 |
23545 |
329.3 |
0.2 |
0.745 |
5 |
4 |
0 |
0.000 |
| 12 |
21 |
|
B |
26 |
10 |
23545 |
x |
B |
-z+1/2,-x,y+1/2 |
7_555 |
23 |
6 |
23545 |
217.4 |
2.8 |
0.833 |
0 |
4 |
0 |
0.000 |
| 13 |
22 |
|
[PG6]A:1010 |
14 |
1 |
439 |
cf |
A |
x,y,z |
1_555 |
33 |
14 |
23603 |
214.3 |
7.0 |
0.147 |
0 |
0 |
0 |
0.000 |
| 14 |
23 |
|
[PG6]B:1010 |
14 |
1 |
419 |
cf |
B |
x,y,z |
1_555 |
32 |
11 |
23545 |
210.9 |
8.0 |
0.250 |
1 |
0 |
0 |
0.000 |
| 15 |
24 |
|
[PG4]B:1012 |
10 |
1 |
313 |
f |
B |
x,y,z |
1_555 |
25 |
11 |
23545 |
173.0 |
5.0 |
0.607 |
0 |
0 |
0 |
0.000 |
| 16 |
25 |
|
A |
17 |
5 |
23603 |
◊ |
B |
z-1/2,-x+1/2,-y+1 |
6_456 |
18 |
6 |
23545 |
168.1 |
-0.2 |
0.650 |
1 |
0 |
0 |
0.002 |
| 17 |
26 |
|
[HEC]A:1008 |
17 |
1 |
842 |
◊ |
A |
z-1/2,-x+1/2,-y+1 |
6_456 |
13 |
3 |
23603 |
136.2 |
-4.6 |
0.645 |
0 |
0 |
0 |
0.025 |
27 |
|
B |
15 |
3 |
23545 |
◊ |
[HEC]B:1008 |
z-1/2,-x+1/2,-y+1 |
6_456 |
17 |
1 |
845 |
135.7 |
-4.7 |
0.647 |
1 |
0 |
0 |
0.025 |
| Average: |
135.9 |
-4.6 |
0.646 |
1 |
0 |
0 |
0.025 |
| 18 |
28 |
|
[PG4]A:1011 |
6 |
1 |
243 |
◊ |
A |
x,y,z |
1_555 |
24 |
8 |
23603 |
136.1 |
4.6 |
0.402 |
1 |
0 |
0 |
0.000 |
| 19 |
29 |
|
[PG4]A:1009 |
5 |
1 |
252 |
◊ |
A |
x,y,z |
1_555 |
26 |
8 |
23603 |
135.5 |
5.4 |
0.516 |
0 |
0 |
0 |
0.000 |
| 20 |
30 |
|
[PG4]B:1009 |
7 |
1 |
253 |
◊ |
B |
x,y,z |
1_555 |
25 |
8 |
23545 |
134.9 |
4.2 |
0.246 |
0 |
0 |
0 |
0.000 |
| 21 |
31 |
|
[HEC]B:1002 |
20 |
1 |
825 |
f |
[HEC]B:1001 |
x,y,z |
1_555 |
21 |
1 |
828 |
117.5 |
-4.3 |
0.998 |
0 |
0 |
0 |
0.051 |
32 |
|
[HEC]A:1002 |
21 |
1 |
826 |
f |
[HEC]A:1001 |
x,y,z |
1_555 |
21 |
1 |
836 |
103.8 |
-3.0 |
1.000 |
0 |
0 |
0 |
0.051 |
33 |
|
[HEC]A:1005 |
20 |
1 |
825 |
f |
[HEC]A:1003 |
x,y,z |
1_555 |
18 |
1 |
845 |
100.0 |
-2.9 |
0.999 |
0 |
0 |
0 |
0.051 |
34 |
|
[HEC]B:1005 |
19 |
1 |
822 |
f |
[HEC]B:1003 |
x,y,z |
1_555 |
18 |
1 |
845 |
99.7 |
-2.8 |
0.999 |
0 |
0 |
0 |
0.051 |
35 |
|
[HEC]B:1007 |
16 |
1 |
819 |
f |
[HEC]B:1006 |
x,y,z |
1_555 |
19 |
1 |
846 |
92.2 |
-3.2 |
0.994 |
0 |
0 |
0 |
0.051 |
36 |
|
[HEC]A:1007 |
15 |
1 |
817 |
f |
[HEC]A:1006 |
x,y,z |
1_555 |
19 |
1 |
849 |
92.1 |
-3.1 |
0.991 |
0 |
0 |
0 |
0.051 |
| Average: |
100.9 |
-3.2 |
0.997 |
0 |
0 |
0 |
0.051 |
| 22 |
37 |
|
[HEC]A:1003 |
11 |
1 |
845 |
◊ |
B |
x,y,z |
1_555 |
18 |
6 |
23545 |
110.3 |
-3.8 |
0.278 |
0 |
0 |
0 |
0.016 |
38 |
|
[HEC]B:1003 |
9 |
1 |
845 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
23603 |
96.4 |
-2.4 |
0.429 |
0 |
0 |
0 |
0.016 |
| Average: |
103.3 |
-3.1 |
0.354 |
0 |
0 |
0 |
0.016 |
| 23 |
39 |
|
[HEC]A:1006 |
18 |
1 |
849 |
f |
[HEC]A:1004 |
x,y,z |
1_555 |
17 |
1 |
811 |
95.8 |
-3.7 |
0.996 |
0 |
0 |
0 |
0.019 |
40 |
|
[HEC]B:1006 |
16 |
1 |
846 |
f |
[HEC]B:1004 |
x,y,z |
1_555 |
18 |
1 |
807 |
94.8 |
-3.6 |
0.992 |
0 |
0 |
0 |
0.019 |
| Average: |
95.3 |
-3.7 |
0.994 |
0 |
0 |
0 |
0.019 |
| 24 |
41 |
|
[PG4]A:1012 |
5 |
1 |
219 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
23603 |
92.8 |
3.1 |
0.295 |
0 |
0 |
0 |
0.000 |
| 25 |
42 |
|
[PG4]B:1011 |
5 |
1 |
212 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
23545 |
85.9 |
2.3 |
0.172 |
2 |
0 |
0 |
0.000 |
| 26 |
43 |
|
[HEC]B:1008 |
15 |
1 |
845 |
f |
[HEC]B:1007 |
x,y,z |
1_555 |
4 |
1 |
819 |
72.4 |
-2.5 |
0.765 |
0 |
0 |
0 |
0.013 |
44 |
|
[HEC]A:1008 |
14 |
1 |
842 |
f |
[HEC]A:1007 |
x,y,z |
1_555 |
4 |
1 |
817 |
71.1 |
-2.5 |
0.771 |
0 |
0 |
0 |
0.013 |
| Average: |
71.7 |
-2.5 |
0.768 |
0 |
0 |
0 |
0.013 |
| 27 |
45 |
|
[NO2]A:528 |
3 |
1 |
152 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
23603 |
70.6 |
2.1 |
0.984 |
1 |
0 |
0 |
0.000 |
| 28 |
46 |
|
[NO2]B:528 |
3 |
1 |
152 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
23545 |
68.6 |
2.1 |
0.980 |
1 |
0 |
0 |
0.000 |
| 29 |
47 |
|
[HEC]B:1003 |
5 |
1 |
845 |
◊ |
[HEC]A:1003 |
x,y,z |
1_555 |
5 |
1 |
845 |
65.0 |
-2.1 |
0.770 |
0 |
0 |
0 |
0.005 |
| 30 |
48 |
|
A |
9 |
3 |
23603 |
f |
[PG4]A:1011 |
z-1/2,-x+1/2,-y+1 |
6_456 |
4 |
1 |
243 |
63.6 |
2.7 |
0.290 |
0 |
0 |
0 |
0.000 |
| 31 |
49 |
|
[NA]B:529 |
1 |
1 |
125 |
fx |
[NA]B:529 |
z-1/2,-x+1/2,-y+1 |
6_456 |
1 |
1 |
125 |
57.7 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.100 |
| 32 |
50 |
|
[HEC]A:1006 |
6 |
1 |
849 |
f |
[HEC]A:1005 |
x,y,z |
1_555 |
6 |
1 |
825 |
56.9 |
-1.8 |
0.879 |
0 |
0 |
0 |
0.009 |
51 |
|
[HEC]B:1006 |
4 |
1 |
846 |
f |
[HEC]B:1005 |
x,y,z |
1_555 |
5 |
1 |
822 |
55.4 |
-1.8 |
0.765 |
0 |
0 |
0 |
0.009 |
| Average: |
56.2 |
-1.8 |
0.822 |
0 |
0 |
0 |
0.009 |
| 33 |
52 |
|
[HEC]A:1003 |
8 |
1 |
845 |
f |
[HEC]A:1002 |
x,y,z |
1_555 |
5 |
1 |
826 |
54.8 |
-1.7 |
0.870 |
0 |
0 |
0 |
0.009 |
53 |
|
[HEC]B:1003 |
8 |
1 |
845 |
f |
[HEC]B:1002 |
x,y,z |
1_555 |
5 |
1 |
825 |
54.4 |
-1.7 |
0.877 |
0 |
0 |
0 |
0.009 |
| Average: |
54.6 |
-1.7 |
0.873 |
0 |
0 |
0 |
0.009 |
| 34 |
54 |
|
[PG4]B:1012 |
6 |
1 |
313 |
f |
[HEC]B:1008 |
x,y,z |
1_555 |
9 |
1 |
845 |
53.9 |
-1.8 |
0.357 |
0 |
0 |
0 |
0.009 |
| 35 |
55 |
|
[NO2]A:528 |
3 |
1 |
152 |
cf |
[HEC]A:1004 |
x,y,z |
1_555 |
23 |
1 |
811 |
51.6 |
-0.3 |
1.000 |
0 |
0 |
0 |
0.001 |
| 36 |
56 |
|
[HEC]B:1001 |
3 |
1 |
828 |
◊ |
B |
-z+1/2,-x,y+1/2 |
7_555 |
8 |
3 |
23545 |
51.3 |
-0.5 |
0.673 |
0 |
0 |
0 |
0.000 |
| 37 |
57 |
|
[NO2]B:528 |
3 |
1 |
152 |
cf |
[HEC]B:1004 |
x,y,z |
1_555 |
25 |
1 |
807 |
50.9 |
-0.3 |
1.000 |
0 |
0 |
0 |
0.001 |
| 38 |
58 |
|
[CA]B:526 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
9 |
7 |
23545 |
44.5 |
-13.0 |
0.000 |
0 |
0 |
0 |
0.067 |
59 |
|
[CA]A:526 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
9 |
7 |
23603 |
44.1 |
-13.0 |
0.000 |
0 |
0 |
0 |
0.067 |
| Average: |
44.3 |
-13.0 |
0.000 |
0 |
0 |
0 |
0.067 |
| 39 |
60 |
|
[HEC]A:1001 |
3 |
1 |
836 |
◊ |
B |
-z+1/2,-x,y+1/2 |
7_555 |
5 |
3 |
23545 |
43.0 |
-0.7 |
0.634 |
0 |
0 |
0 |
0.000 |
| 40 |
61 |
|
[CA]A:527 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
23603 |
36.3 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.038 |
62 |
|
[CA]B:527 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
23545 |
36.2 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.038 |
| Average: |
36.2 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.038 |
| 41 |
63 |
|
B |
3 |
1 |
23545 |
◊ |
[PG4]B:1012 |
z-1/2,-x+1/2,-y+1 |
6_456 |
3 |
1 |
313 |
27.6 |
0.5 |
0.367 |
0 |
0 |
0 |
0.000 |
| 42 |
64 |
|
[PG4]A:1009 |
1 |
1 |
252 |
f |
A |
z-1/2,-x+1/2,-y+1 |
6_456 |
3 |
1 |
23603 |
27.6 |
0.8 |
0.381 |
0 |
0 |
0 |
0.000 |
| 43 |
65 |
|
B |
3 |
1 |
23545 |
f |
[PG4]B:1009 |
z-1/2,-x+1/2,-y+1 |
6_456 |
2 |
1 |
253 |
27.4 |
0.3 |
0.093 |
0 |
0 |
0 |
0.000 |
| 44 |
66 |
|
[NA]B:529 |
1 |
1 |
125 |
x |
B |
x,y,z |
1_555 |
4 |
2 |
23545 |
26.4 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.032 |
67 |
|
[NA]A:529 |
1 |
1 |
125 |
x |
A |
x,y,z |
1_555 |
5 |
2 |
23603 |
20.7 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.032 |
| Average: |
23.5 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.032 |
| 45 |
68 |
|
[CA]B:527 |
1 |
1 |
85 |
f |
[HEC]B:1006 |
x,y,z |
1_555 |
3 |
1 |
846 |
20.5 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.035 |
69 |
|
[CA]A:527 |
1 |
1 |
85 |
f |
[HEC]A:1006 |
x,y,z |
1_555 |
2 |
1 |
849 |
20.3 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.035 |
70 |
|
[CA]B:527 |
1 |
1 |
85 |
f |
[HEC]B:1007 |
x,y,z |
1_555 |
3 |
1 |
819 |
13.2 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.035 |
71 |
|
[CA]A:527 |
1 |
1 |
85 |
f |
[HEC]A:1007 |
x,y,z |
1_555 |
3 |
1 |
817 |
12.7 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.035 |
| Average: |
16.7 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.035 |
| 46 |
72 |
|
[HEC]A:1007 |
1 |
1 |
817 |
f |
[HEC]A:1004 |
x,y,z |
1_555 |
2 |
1 |
811 |
11.0 |
-0.4 |
0.658 |
0 |
0 |
0 |
0.002 |
73 |
|
[HEC]B:1007 |
1 |
1 |
819 |
f |
[HEC]B:1004 |
x,y,z |
1_555 |
2 |
1 |
807 |
10.3 |
-0.3 |
0.654 |
0 |
0 |
0 |
0.002 |
| Average: |
10.7 |
-0.3 |
0.656 |
0 |
0 |
0 |
0.002 |
| 47 |
74 |
|
[PG4]B:1012 |
2 |
1 |
313 |
f |
[HEC]B:1007 |
x,y,z |
1_555 |
3 |
1 |
819 |
8.9 |
0.0 |
0.485 |
0 |
0 |
0 |
0.000 |
| 48 |
75 |
|
[NO2]B:528 |
1 |
1 |
152 |
f |
[HEC]B:1006 |
x,y,z |
1_555 |
1 |
1 |
846 |
2.5 |
-0.0 |
0.902 |
0 |
0 |
0 |
0.000 |
| 49 |
76 |
|
[NO2]A:528 |
1 |
1 |
152 |
f |
[HEC]A:1006 |
x,y,z |
1_555 |
1 |
1 |
849 |
0.8 |
-0.0 |
0.952 |
0 |
0 |
0 |
0.000 |
|