| ## |
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 |
|
J |
688 |
145 |
32208 |
◊ |
I |
x,y,z |
1_555 |
680 |
145 |
32215 |
6428.7 |
-70.3 |
0.976 |
357 |
0 |
0 |
1.000 |
| 2 |
2 |
|
F |
238 |
56 |
7740 |
◊ |
E |
x,y,z |
1_555 |
261 |
58 |
8643 |
2524.4 |
-42.6 |
0.039 |
22 |
4 |
0 |
1.000 |
3 |
|
B |
236 |
52 |
6972 |
◊ |
A |
x,y,z |
1_555 |
252 |
59 |
8629 |
2446.4 |
-38.4 |
0.072 |
21 |
3 |
0 |
1.000 |
| Average: |
2485.4 |
-40.5 |
0.055 |
22 |
4 |
0 |
1.000 |
| 3 |
4 |
|
H |
252 |
62 |
8319 |
◊ |
G |
x,y,z |
1_555 |
246 |
60 |
8922 |
2493.2 |
-46.5 |
0.023 |
20 |
6 |
0 |
0.729 |
5 |
|
D |
261 |
63 |
8195 |
◊ |
C |
x,y,z |
1_555 |
246 |
60 |
8900 |
2487.7 |
-45.3 |
0.028 |
21 |
8 |
0 |
0.729 |
| Average: |
2490.5 |
-45.9 |
0.025 |
21 |
7 |
0 |
0.729 |
| 4 |
6 |
|
J |
102 |
20 |
32208 |
◊ |
A |
x,y,z |
1_555 |
81 |
22 |
8629 |
805.7 |
-3.9 |
0.826 |
12 |
0 |
0 |
0.183 |
7 |
|
I |
100 |
19 |
32215 |
◊ |
E |
x,y,z |
1_555 |
80 |
23 |
8643 |
780.4 |
-6.7 |
0.756 |
16 |
0 |
0 |
0.183 |
| Average: |
793.1 |
-5.3 |
0.791 |
14 |
0 |
0 |
0.183 |
| 5 |
8 |
|
I |
91 |
18 |
32215 |
◊ |
A |
x,y,z |
1_555 |
76 |
23 |
8629 |
728.9 |
-10.3 |
0.612 |
16 |
0 |
0 |
1.000 |
9 |
|
J |
84 |
18 |
32208 |
◊ |
E |
x,y,z |
1_555 |
75 |
21 |
8643 |
693.2 |
-14.1 |
0.468 |
14 |
0 |
0 |
1.000 |
| Average: |
711.0 |
-12.2 |
0.540 |
15 |
0 |
0 |
1.000 |
| 6 |
10 |
|
G |
62 |
17 |
8922 |
◊ |
A |
x,y,z |
1_555 |
64 |
21 |
8629 |
671.8 |
-9.0 |
0.229 |
7 |
0 |
0 |
0.821 |
11 |
|
C |
62 |
16 |
8900 |
◊ |
E |
x,y,z |
1_555 |
59 |
20 |
8643 |
658.0 |
-8.1 |
0.293 |
8 |
0 |
0 |
0.821 |
| Average: |
664.9 |
-8.5 |
0.261 |
8 |
0 |
0 |
0.821 |
| 7 |
12 |
|
E |
61 |
15 |
8643 |
◊ |
A |
x,y,z |
1_555 |
54 |
14 |
8629 |
607.4 |
-9.6 |
0.246 |
2 |
4 |
0 |
0.081 |
| 8 |
13 |
|
D |
52 |
12 |
8195 |
◊ |
B |
x,y,z |
1_555 |
55 |
12 |
6972 |
493.8 |
-1.9 |
0.696 |
7 |
4 |
0 |
0.083 |
14 |
|
H |
52 |
12 |
8319 |
◊ |
F |
x,y,z |
1_555 |
56 |
11 |
7740 |
476.8 |
-1.9 |
0.676 |
7 |
2 |
0 |
0.083 |
| Average: |
485.3 |
-1.9 |
0.686 |
7 |
3 |
0 |
0.083 |
| 9 |
15 |
|
I |
58 |
13 |
32215 |
◊ |
G |
x,y,z |
1_555 |
46 |
17 |
8922 |
480.0 |
-3.8 |
0.626 |
14 |
0 |
0 |
0.086 |
16 |
|
J |
59 |
13 |
32208 |
◊ |
C |
x,y,z |
1_555 |
48 |
17 |
8900 |
452.4 |
-6.2 |
0.598 |
10 |
0 |
0 |
0.086 |
| Average: |
466.2 |
-5.0 |
0.612 |
12 |
0 |
0 |
0.086 |
| 10 |
17 |
|
J |
58 |
13 |
32208 |
◊ |
H |
x,y,z |
1_555 |
50 |
15 |
8319 |
465.3 |
-10.6 |
0.430 |
15 |
0 |
0 |
0.167 |
18 |
|
I |
59 |
14 |
32215 |
◊ |
D |
x,y,z |
1_555 |
48 |
15 |
8195 |
421.1 |
-7.6 |
0.553 |
10 |
0 |
0 |
0.167 |
| Average: |
443.2 |
-9.1 |
0.492 |
13 |
0 |
0 |
0.167 |
| 11 |
19 |
|
J |
52 |
10 |
32208 |
◊ |
B |
x,y,z |
1_555 |
46 |
17 |
6972 |
427.8 |
-8.7 |
0.426 |
10 |
0 |
0 |
1.000 |
20 |
|
I |
43 |
9 |
32215 |
◊ |
F |
x,y,z |
1_555 |
42 |
15 |
7740 |
372.1 |
-8.1 |
0.389 |
8 |
0 |
0 |
1.000 |
| Average: |
400.0 |
-8.4 |
0.408 |
9 |
0 |
0 |
1.000 |
| 12 |
21 |
|
J |
51 |
11 |
32208 |
◊ |
G |
x,y,z |
1_555 |
46 |
12 |
8922 |
390.5 |
-4.4 |
0.648 |
9 |
0 |
0 |
0.124 |
22 |
|
I |
51 |
12 |
32215 |
◊ |
C |
x,y,z |
1_555 |
42 |
12 |
8900 |
378.3 |
-4.4 |
0.629 |
7 |
0 |
0 |
0.124 |
| Average: |
384.4 |
-4.4 |
0.639 |
8 |
0 |
0 |
0.124 |
| 13 |
23 |
|
G |
44 |
15 |
8922 |
◊ |
B |
x,y,z |
1_555 |
48 |
12 |
6972 |
386.6 |
-4.4 |
0.358 |
5 |
0 |
0 |
0.098 |
24 |
|
C |
44 |
15 |
8900 |
◊ |
F |
x,y,z |
1_555 |
48 |
12 |
7740 |
378.7 |
-4.6 |
0.351 |
5 |
0 |
0 |
0.098 |
| Average: |
382.6 |
-4.5 |
0.355 |
5 |
0 |
0 |
0.098 |
| 14 |
25 |
|
J |
42 |
8 |
32208 |
◊ |
D |
x,y,z |
1_555 |
35 |
11 |
8195 |
335.2 |
-4.8 |
0.595 |
6 |
0 |
0 |
0.110 |
26 |
|
I |
37 |
6 |
32215 |
◊ |
H |
x,y,z |
1_555 |
34 |
12 |
8319 |
310.0 |
-3.2 |
0.648 |
5 |
0 |
0 |
0.110 |
| Average: |
322.6 |
-4.0 |
0.622 |
6 |
0 |
0 |
0.110 |
| 15 |
27 |
|
J |
44 |
12 |
32208 |
◊ |
F |
x,y,z |
1_555 |
34 |
13 |
7740 |
296.4 |
-1.5 |
0.719 |
3 |
0 |
0 |
0.039 |
28 |
|
I |
37 |
10 |
32215 |
◊ |
B |
x,y,z |
1_555 |
23 |
9 |
6972 |
253.4 |
-0.7 |
0.746 |
4 |
0 |
0 |
0.039 |
| Average: |
274.9 |
-1.1 |
0.733 |
4 |
0 |
0 |
0.039 |
| 16 |
29 |
|
H |
39 |
12 |
8319 |
◊ |
B |
x,y,z |
1_555 |
31 |
8 |
6972 |
273.1 |
-0.5 |
0.716 |
4 |
1 |
0 |
0.025 |
30 |
|
D |
30 |
9 |
8195 |
◊ |
F |
x,y,z |
1_555 |
31 |
7 |
7740 |
224.8 |
-1.0 |
0.643 |
3 |
1 |
0 |
0.025 |
| Average: |
249.0 |
-0.8 |
0.679 |
4 |
1 |
0 |
0.025 |
| 17 |
31 |
|
F |
30 |
8 |
7740 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
31 |
8 |
8195 |
272.9 |
0.2 |
0.700 |
3 |
1 |
0 |
0.005 |
| 18 |
32 |
|
F |
31 |
8 |
7740 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
36 |
9 |
8900 |
271.9 |
-0.2 |
0.666 |
2 |
5 |
0 |
0.005 |
| 19 |
33 |
|
G |
20 |
7 |
8922 |
◊ |
C |
x,y,z |
1_555 |
22 |
7 |
8900 |
169.2 |
1.1 |
0.770 |
2 |
0 |
0 |
0.000 |
| 20 |
34 |
|
[MML]G:2002 |
10 |
1 |
322 |
◊ |
G |
x,y,z |
1_555 |
15 |
7 |
8922 |
119.5 |
4.1 |
0.018 |
0 |
0 |
0 |
0.000 |
| 21 |
35 |
|
J |
15 |
3 |
32208 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
18 |
4 |
8195 |
117.8 |
-1.1 |
0.632 |
1 |
0 |
0 |
0.006 |
| 22 |
36 |
|
J |
13 |
3 |
32208 |
◊ |
A |
-x-1,y-1/2,-z+1/2 |
3_445 |
11 |
3 |
8629 |
113.0 |
-0.8 |
0.611 |
1 |
0 |
0 |
0.000 |
| 23 |
37 |
|
E |
14 |
5 |
8643 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
11 |
3 |
8900 |
105.7 |
1.1 |
0.756 |
2 |
0 |
0 |
0.000 |
| 24 |
38 |
|
[PTW]G:2003 |
8 |
1 |
277 |
f |
G |
x,y,z |
1_555 |
14 |
5 |
8922 |
103.5 |
-0.3 |
0.460 |
0 |
0 |
0 |
0.014 |
| 25 |
39 |
|
[MML]H:2002 |
9 |
1 |
327 |
◊ |
H |
x,y,z |
1_555 |
10 |
4 |
8319 |
102.2 |
3.6 |
0.044 |
0 |
0 |
0 |
0.000 |
| 26 |
40 |
|
I |
11 |
3 |
32215 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
10 |
4 |
8195 |
95.0 |
-2.8 |
0.290 |
0 |
0 |
0 |
0.011 |
| 27 |
41 |
|
[PTW]F:2003 |
7 |
1 |
275 |
f |
F |
x,y,z |
1_555 |
9 |
5 |
7740 |
94.0 |
0.8 |
0.602 |
0 |
0 |
0 |
0.000 |
| 28 |
42 |
|
[SO4]H:1103 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
11 |
5 |
8319 |
90.4 |
-13.7 |
0.819 |
5 |
0 |
0 |
0.187 |
| 29 |
43 |
|
I |
12 |
3 |
32215 |
◊ |
J |
x-1/2,-y-1/2,-z+1 |
4_446 |
11 |
5 |
32208 |
83.9 |
-1.3 |
0.562 |
0 |
0 |
0 |
0.000 |
| 30 |
44 |
|
J |
14 |
2 |
32208 |
◊ |
I |
x-1/2,-y-1/2,-z+1 |
4_446 |
13 |
2 |
32215 |
82.1 |
2.4 |
0.830 |
0 |
0 |
0 |
0.000 |
| 31 |
45 |
|
[MML]F:2002 |
9 |
1 |
322 |
◊ |
F |
x,y,z |
1_555 |
9 |
4 |
7740 |
81.7 |
3.0 |
0.015 |
0 |
0 |
0 |
0.000 |
| 32 |
46 |
|
[MML]F:2002 |
10 |
1 |
322 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
7 |
2 |
8195 |
79.7 |
2.2 |
0.005 |
0 |
0 |
0 |
0.000 |
| 33 |
47 |
|
J |
9 |
1 |
32208 |
x |
J |
x-1/2,-y-1/2,-z+1 |
4_446 |
10 |
1 |
32208 |
68.3 |
1.3 |
0.743 |
0 |
0 |
0 |
0.000 |
| 34 |
48 |
|
[PTW]H:2003 |
6 |
1 |
275 |
f |
H |
x,y,z |
1_555 |
7 |
3 |
8319 |
68.3 |
-0.3 |
0.472 |
0 |
0 |
0 |
0.004 |
| 35 |
49 |
|
[SO4]D:1101 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
9 |
5 |
8195 |
67.5 |
-9.8 |
0.747 |
2 |
0 |
0 |
0.157 |
| 36 |
50 |
|
[MML]F:2002 |
4 |
1 |
322 |
f |
E |
x,y,z |
1_555 |
11 |
3 |
8643 |
67.5 |
1.7 |
0.220 |
0 |
0 |
0 |
0.000 |
| 37 |
51 |
|
[PTW]F:2003 |
4 |
1 |
275 |
◊ |
[MML]F:2002 |
x,y,z |
1_555 |
8 |
1 |
322 |
66.0 |
1.8 |
0.010 |
0 |
0 |
0 |
0.000 |
| 38 |
52 |
|
E |
9 |
3 |
8643 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
7 |
4 |
8195 |
65.2 |
0.2 |
0.705 |
0 |
0 |
0 |
0.000 |
| 39 |
53 |
|
[SO4]G:1102 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
8 |
4 |
8319 |
64.1 |
-8.8 |
0.749 |
3 |
0 |
0 |
0.119 |
| 40 |
54 |
|
[SO4]G:1102 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
9 |
4 |
8922 |
63.7 |
-9.5 |
0.736 |
5 |
0 |
0 |
0.485 |
| 41 |
55 |
|
D |
5 |
2 |
8195 |
◊ |
G |
x,y,z |
1_555 |
8 |
3 |
8922 |
62.4 |
-0.2 |
0.546 |
1 |
0 |
0 |
0.010 |
56 |
|
H |
6 |
2 |
8319 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
8900 |
52.4 |
-0.5 |
0.498 |
1 |
0 |
0 |
0.010 |
| Average: |
57.4 |
-0.4 |
0.522 |
1 |
0 |
0 |
0.010 |
| 42 |
57 |
|
[PTW]H:2003 |
5 |
1 |
275 |
◊ |
[MML]H:2002 |
x,y,z |
1_555 |
9 |
1 |
327 |
60.8 |
1.9 |
0.003 |
0 |
0 |
0 |
0.000 |
| 43 |
58 |
|
G |
5 |
2 |
8922 |
◊ |
I |
-x-1,y-1/2,-z+1/2 |
3_445 |
8 |
2 |
32215 |
58.8 |
-1.1 |
0.480 |
1 |
0 |
0 |
0.000 |
| 44 |
59 |
|
H |
6 |
3 |
8319 |
◊ |
I |
-x,y-1/2,-z+1/2 |
3_545 |
6 |
2 |
32215 |
58.7 |
-2.6 |
0.291 |
0 |
0 |
0 |
0.011 |
| 45 |
60 |
|
[PTW]G:2003 |
4 |
1 |
277 |
◊ |
[MML]G:2002 |
x,y,z |
1_555 |
7 |
1 |
322 |
57.8 |
1.9 |
0.005 |
0 |
0 |
0 |
0.000 |
| 46 |
61 |
|
[SO4]D:1101 |
5 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
8 |
4 |
8900 |
55.9 |
-8.3 |
0.723 |
4 |
0 |
0 |
0.132 |
| 47 |
62 |
|
[PTW]H:2003 |
6 |
1 |
275 |
f |
[MML]G:2002 |
x,y,z |
1_555 |
8 |
1 |
322 |
52.4 |
2.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 48 |
63 |
|
[PTW]G:2003 |
7 |
1 |
277 |
◊ |
H |
x,y,z |
1_555 |
5 |
3 |
8319 |
45.9 |
-0.1 |
0.484 |
0 |
0 |
0 |
0.002 |
| 49 |
64 |
|
H |
4 |
2 |
8319 |
◊ |
J |
-x,y-1/2,-z+1/2 |
3_545 |
8 |
2 |
32208 |
43.4 |
0.2 |
0.619 |
1 |
0 |
0 |
0.000 |
| 50 |
65 |
|
[MG]E:1001 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
9 |
3 |
8643 |
39.4 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.299 |
| 51 |
66 |
|
[MML]H:2002 |
2 |
1 |
327 |
f |
I |
-x,y-1/2,-z+1/2 |
3_545 |
5 |
2 |
32215 |
34.2 |
0.6 |
0.330 |
0 |
0 |
0 |
0.000 |
| 52 |
67 |
|
[MML]H:2002 |
2 |
1 |
327 |
◊ |
J |
-x,y-1/2,-z+1/2 |
3_545 |
5 |
2 |
32208 |
29.6 |
1.3 |
0.311 |
0 |
0 |
0 |
0.000 |
| 53 |
68 |
|
[MG]E:1001 |
1 |
1 |
98 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
9 |
4 |
8195 |
28.9 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.013 |
| 54 |
69 |
|
G |
4 |
2 |
8922 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
8643 |
26.4 |
0.9 |
0.854 |
0 |
0 |
0 |
0.000 |
70 |
|
C |
1 |
1 |
8900 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
8629 |
0.4 |
0.0 |
0.709 |
0 |
0 |
0 |
0.000 |
| Average: |
13.4 |
0.5 |
0.782 |
0 |
0 |
0 |
0.000 |
| 55 |
71 |
|
J |
3 |
2 |
32208 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
5 |
2 |
8900 |
24.4 |
-0.6 |
0.444 |
0 |
0 |
0 |
0.002 |
| 56 |
72 |
|
[SO4]G:1102 |
4 |
1 |
185 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
32215 |
23.8 |
-3.7 |
0.328 |
0 |
0 |
0 |
0.029 |
| 57 |
73 |
|
[MML]G:2002 |
2 |
1 |
322 |
f |
H |
x,y,z |
1_555 |
5 |
1 |
8319 |
22.6 |
0.7 |
0.233 |
0 |
0 |
0 |
0.000 |
| 58 |
74 |
|
[SO4]D:1101 |
4 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
3 |
2 |
32208 |
20.3 |
-3.0 |
0.529 |
0 |
0 |
0 |
0.045 |
| 59 |
75 |
|
I |
3 |
1 |
32215 |
◊ |
E |
x-1/2,-y-1/2,-z+1 |
4_446 |
2 |
1 |
8643 |
18.8 |
0.4 |
0.666 |
0 |
0 |
0 |
0.000 |
| 60 |
76 |
|
I |
2 |
1 |
32215 |
◊ |
B |
-x-1,y-1/2,-z+1/2 |
3_445 |
2 |
1 |
6972 |
13.2 |
0.6 |
0.755 |
0 |
0 |
0 |
0.000 |
| 61 |
77 |
|
[PTW]H:2003 |
1 |
1 |
275 |
◊ |
G |
x,y,z |
1_555 |
2 |
2 |
8922 |
12.6 |
0.5 |
0.694 |
0 |
0 |
0 |
0.000 |
| 62 |
78 |
|
J |
2 |
1 |
32208 |
x |
J |
-x-1,y-1/2,-z+1/2 |
3_445 |
2 |
1 |
32208 |
11.4 |
-0.2 |
0.453 |
0 |
0 |
0 |
0.000 |
| 63 |
79 |
|
[MG]E:1001 |
1 |
1 |
98 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
3 |
1 |
8900 |
10.5 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.002 |
| 64 |
80 |
|
I |
5 |
2 |
32215 |
◊ |
J |
-x-1,y-1/2,-z+1/2 |
3_445 |
4 |
2 |
32208 |
9.8 |
-0.2 |
0.523 |
0 |
0 |
0 |
0.000 |
| 65 |
81 |
|
[MG]E:1001 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
7740 |
9.8 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.015 |
| 66 |
82 |
|
C |
2 |
2 |
8900 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
6972 |
9.1 |
0.4 |
0.783 |
0 |
0 |
0 |
0.000 |
83 |
|
G |
2 |
2 |
8922 |
◊ |
F |
x,y,z |
1_555 |
4 |
3 |
7740 |
7.3 |
0.3 |
0.758 |
0 |
0 |
0 |
0.000 |
| Average: |
8.2 |
0.4 |
0.770 |
0 |
0 |
0 |
0.000 |
| 67 |
84 |
|
I |
3 |
1 |
32215 |
x |
I |
-x-1,y-1/2,-z+1/2 |
3_445 |
1 |
1 |
32215 |
5.4 |
-0.2 |
0.378 |
0 |
0 |
0 |
0.000 |
| 68 |
85 |
|
H |
3 |
3 |
8319 |
◊ |
D |
x,y,z |
1_555 |
4 |
3 |
8195 |
4.2 |
0.2 |
0.749 |
0 |
0 |
0 |
0.000 |
| 69 |
86 |
|
[SO4]H:1103 |
1 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
8922 |
0.8 |
-0.1 |
0.765 |
0 |
0 |
0 |
0.001 |
|