| ## |
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 |
|
M |
460 |
111 |
21188 |
◊ |
L |
x,y,z |
1_555 |
448 |
106 |
17095 |
4009.8 |
-59.2 |
0.936 |
42 |
14 |
0 |
0.311 |
| 2 |
2 |
|
H |
303 |
86 |
17820 |
◊ |
M |
x,y,z |
1_555 |
267 |
66 |
21188 |
2722.0 |
-15.4 |
0.935 |
38 |
17 |
0 |
0.209 |
| 3 |
3 |
|
M |
288 |
68 |
21188 |
◊ |
C |
x,y,z |
1_555 |
270 |
67 |
18945 |
2569.0 |
-23.6 |
0.578 |
35 |
9 |
0 |
0.167 |
| 4 |
4 |
|
H |
202 |
58 |
17820 |
◊ |
L |
x,y,z |
1_555 |
177 |
48 |
17095 |
1801.0 |
-18.0 |
0.488 |
25 |
5 |
0 |
0.305 |
| 5 |
5 |
|
L |
190 |
48 |
17095 |
◊ |
C |
x,y,z |
1_555 |
167 |
45 |
18945 |
1640.4 |
-16.4 |
0.261 |
26 |
5 |
0 |
0.159 |
| 6 |
6 |
|
[BCB]M:603 |
61 |
1 |
1347 |
f |
M |
x,y,z |
1_555 |
90 |
35 |
21188 |
614.4 |
-9.2 |
0.589 |
1 |
0 |
0 |
0.058 |
| 7 |
7 |
|
[HEM]C:612 |
43 |
1 |
847 |
cf |
C |
x,y,z |
1_555 |
76 |
32 |
18945 |
599.7 |
-24.2 |
0.244 |
2 |
0 |
0 |
0.139 |
| 8 |
8 |
|
[HEM]C:609 |
43 |
1 |
834 |
cf |
C |
x,y,z |
1_555 |
86 |
27 |
18945 |
575.5 |
-25.0 |
0.218 |
6 |
0 |
0 |
0.153 |
| 9 |
9 |
|
[NS1]M:613 |
38 |
1 |
1109 |
f |
M |
x,y,z |
1_555 |
76 |
25 |
21188 |
565.4 |
-7.7 |
0.415 |
0 |
0 |
0 |
0.047 |
| 10 |
10 |
|
[HEM]C:611 |
43 |
1 |
840 |
cf |
C |
x,y,z |
1_555 |
84 |
28 |
18945 |
549.2 |
-23.2 |
0.278 |
5 |
0 |
0 |
0.141 |
| 11 |
11 |
|
[BCB]L:602 |
59 |
1 |
1343 |
f |
L |
x,y,z |
1_555 |
92 |
27 |
17095 |
546.7 |
-8.0 |
0.666 |
2 |
0 |
0 |
0.091 |
| 12 |
12 |
|
[HEM]C:610 |
43 |
1 |
778 |
cf |
C |
x,y,z |
1_555 |
75 |
33 |
18945 |
543.1 |
-22.3 |
0.222 |
5 |
0 |
0 |
0.135 |
| 13 |
13 |
|
[BPB]L:606 |
53 |
1 |
1324 |
f |
L |
x,y,z |
1_555 |
91 |
29 |
17095 |
531.2 |
-6.9 |
0.737 |
1 |
0 |
0 |
0.075 |
| 14 |
14 |
|
H |
54 |
13 |
17820 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
54 |
13 |
17820 |
514.4 |
-6.2 |
0.470 |
10 |
10 |
0 |
0.187 |
| 15 |
15 |
|
[BPB]M:605 |
45 |
1 |
1344 |
◊ |
M |
x,y,z |
1_555 |
60 |
18 |
21188 |
458.3 |
-5.9 |
0.683 |
1 |
0 |
0 |
0.024 |
| 16 |
16 |
|
H |
48 |
17 |
17820 |
◊ |
H |
-y+1,-x+1,-z-1/2 |
8_664 |
49 |
17 |
17820 |
447.6 |
2.5 |
0.933 |
8 |
4 |
0 |
0.000 |
| 17 |
17 |
|
[MQ7]M:608 |
36 |
1 |
1175 |
◊ |
M |
x,y,z |
1_555 |
71 |
20 |
21188 |
447.0 |
-1.3 |
0.840 |
2 |
0 |
0 |
0.009 |
| 18 |
18 |
|
[BCB]M:601 |
40 |
1 |
1356 |
f |
M |
x,y,z |
1_555 |
28 |
13 |
21188 |
343.8 |
-9.7 |
0.142 |
0 |
0 |
0 |
0.058 |
| 19 |
19 |
|
[BCB]L:604 |
39 |
1 |
1199 |
f |
L |
x,y,z |
1_555 |
37 |
15 |
17095 |
326.0 |
-7.7 |
0.273 |
0 |
0 |
0 |
0.079 |
| 20 |
20 |
|
H |
35 |
7 |
17820 |
◊ |
C |
x,y,z |
1_555 |
31 |
8 |
18945 |
311.5 |
-5.4 |
0.233 |
2 |
0 |
0 |
0.026 |
| 21 |
21 |
|
[BCB]M:601 |
33 |
1 |
1356 |
◊ |
L |
x,y,z |
1_555 |
38 |
11 |
17095 |
310.2 |
-4.5 |
0.592 |
0 |
0 |
0 |
0.017 |
| 22 |
22 |
|
[UQ1]L:614 |
18 |
1 |
457 |
f |
L |
x,y,z |
1_555 |
49 |
17 |
17095 |
295.1 |
-1.5 |
0.716 |
4 |
0 |
0 |
0.033 |
| 23 |
23 |
|
C |
31 |
11 |
18945 |
x |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
34 |
9 |
18945 |
283.6 |
-2.0 |
0.567 |
2 |
2 |
0 |
0.000 |
| 24 |
24 |
|
[MQ7]M:608 |
17 |
1 |
1175 |
f |
L |
x,y,z |
1_555 |
34 |
11 |
17095 |
269.1 |
-8.0 |
0.199 |
0 |
0 |
0 |
0.082 |
| 25 |
25 |
|
[BPB]M:605 |
33 |
1 |
1344 |
f |
L |
x,y,z |
1_555 |
28 |
8 |
17095 |
255.3 |
-8.4 |
0.196 |
0 |
0 |
0 |
0.086 |
| 26 |
26 |
|
[BPB]L:606 |
33 |
1 |
1324 |
◊ |
M |
x,y,z |
1_555 |
33 |
10 |
21188 |
223.5 |
-6.8 |
0.300 |
0 |
0 |
0 |
0.026 |
| 27 |
27 |
|
[BPB]L:606 |
22 |
1 |
1324 |
f |
[BCB]L:604 |
x,y,z |
1_555 |
34 |
1 |
1199 |
220.1 |
-0.0 |
0.721 |
0 |
0 |
0 |
0.000 |
| 28 |
28 |
|
[BCB]L:604 |
31 |
1 |
1199 |
◊ |
M |
x,y,z |
1_555 |
27 |
9 |
21188 |
215.2 |
-2.4 |
0.577 |
0 |
0 |
0 |
0.009 |
| 29 |
29 |
|
[LDA]H:616 |
13 |
1 |
511 |
◊ |
M |
x,y,z |
1_555 |
25 |
9 |
21188 |
188.8 |
2.5 |
0.505 |
0 |
0 |
0 |
0.000 |
| 30 |
30 |
|
[BCB]L:604 |
26 |
1 |
1199 |
f |
[BCB]L:602 |
x,y,z |
1_555 |
31 |
1 |
1343 |
183.8 |
-2.2 |
0.606 |
0 |
0 |
0 |
0.022 |
| 31 |
31 |
|
H |
20 |
8 |
17820 |
◊ |
H |
y,x,-z |
7_555 |
20 |
8 |
17820 |
180.5 |
-0.8 |
0.668 |
0 |
0 |
0 |
0.000 |
| 32 |
32 |
|
[BPB]L:606 |
37 |
1 |
1324 |
f |
[BCB]L:602 |
x,y,z |
1_555 |
18 |
1 |
1343 |
171.8 |
0.6 |
0.776 |
0 |
0 |
0 |
0.000 |
| 33 |
33 |
|
[BPB]M:605 |
34 |
1 |
1344 |
◊ |
[BCB]M:603 |
x,y,z |
1_555 |
18 |
1 |
1347 |
169.6 |
0.9 |
0.816 |
0 |
0 |
0 |
0.000 |
| 34 |
34 |
|
[LDA]M:615 |
13 |
1 |
513 |
f |
M |
x,y,z |
1_555 |
26 |
7 |
21188 |
167.7 |
-0.9 |
0.253 |
0 |
0 |
0 |
0.005 |
| 35 |
35 |
|
[BCB]M:603 |
34 |
1 |
1347 |
◊ |
[BCB]L:602 |
x,y,z |
1_555 |
30 |
1 |
1343 |
145.6 |
-3.7 |
0.533 |
0 |
0 |
0 |
0.014 |
| 36 |
36 |
|
[LDA]M:615 |
14 |
1 |
513 |
◊ |
H |
x,y,z |
1_555 |
16 |
6 |
17820 |
144.0 |
1.5 |
0.265 |
0 |
0 |
0 |
0.000 |
| 37 |
37 |
|
[BPB]M:605 |
15 |
1 |
1344 |
◊ |
[BCB]M:601 |
x,y,z |
1_555 |
28 |
1 |
1356 |
143.9 |
-0.3 |
0.649 |
0 |
0 |
0 |
0.001 |
| 38 |
38 |
|
[BCB]M:601 |
16 |
1 |
1356 |
f |
[BCB]M:603 |
x,y,z |
1_555 |
24 |
1 |
1347 |
143.5 |
-1.7 |
0.564 |
0 |
0 |
0 |
0.010 |
| 39 |
39 |
|
[BCB]M:603 |
25 |
1 |
1347 |
◊ |
L |
x,y,z |
1_555 |
20 |
7 |
17095 |
141.3 |
-2.1 |
0.627 |
0 |
0 |
0 |
0.008 |
| 40 |
40 |
|
C |
19 |
7 |
18945 |
◊ |
H |
-y+1/2,x-1/2,z-1/4 |
3_544 |
10 |
2 |
17820 |
131.4 |
-2.9 |
0.166 |
1 |
0 |
0 |
0.000 |
| 41 |
41 |
|
[LDA]H:616 |
12 |
1 |
511 |
◊ |
H |
x,y,z |
1_555 |
16 |
4 |
17820 |
126.1 |
2.7 |
0.455 |
2 |
0 |
0 |
0.000 |
| 42 |
42 |
|
[SO4]M:620 |
5 |
1 |
188 |
f |
M |
x,y,z |
1_555 |
17 |
9 |
21188 |
113.5 |
-18.0 |
0.809 |
10 |
0 |
0 |
0.135 |
| 43 |
43 |
|
[NS1]M:613 |
11 |
1 |
1109 |
f |
[BCB]M:601 |
x,y,z |
1_555 |
17 |
1 |
1356 |
109.5 |
-2.3 |
0.446 |
0 |
0 |
0 |
0.014 |
| 44 |
44 |
|
H |
5 |
2 |
17820 |
◊ |
L |
-y+1,-x+1,-z+1/2 |
8_665 |
10 |
4 |
17095 |
103.5 |
-3.3 |
0.067 |
0 |
0 |
0 |
0.030 |
| 45 |
45 |
|
[MQ7]M:608 |
13 |
1 |
1175 |
f |
[BPB]L:606 |
x,y,z |
1_555 |
8 |
1 |
1324 |
101.1 |
-1.2 |
0.557 |
0 |
0 |
0 |
0.012 |
| 46 |
46 |
|
[BCB]L:602 |
23 |
1 |
1343 |
◊ |
M |
x,y,z |
1_555 |
14 |
5 |
21188 |
98.3 |
-0.9 |
0.713 |
0 |
0 |
0 |
0.004 |
| 47 |
47 |
|
[SO4]H:617 |
5 |
1 |
188 |
f |
H |
x,y,z |
1_555 |
8 |
5 |
17820 |
83.2 |
-11.2 |
0.918 |
4 |
0 |
0 |
0.399 |
| 48 |
48 |
|
[SO4]H:623 |
5 |
1 |
188 |
f |
[SO4]H:623 |
-y+1,-x+1,-z+1/2 |
8_665 |
5 |
1 |
188 |
81.8 |
-18.3 |
0.993 |
0 |
0 |
0 |
0.169 |
| 49 |
49 |
|
[LDA]H:616 |
8 |
1 |
511 |
f |
L |
x,y,z |
1_555 |
9 |
3 |
17095 |
79.7 |
-0.1 |
0.240 |
0 |
0 |
0 |
0.001 |
| 50 |
50 |
|
[SO4]H:622 |
5 |
1 |
188 |
f |
H |
x,y,z |
1_555 |
9 |
6 |
17820 |
78.3 |
-10.0 |
0.942 |
3 |
0 |
0 |
0.349 |
| 51 |
51 |
|
[SO4]M:621 |
5 |
1 |
190 |
f |
M |
x,y,z |
1_555 |
11 |
5 |
21188 |
76.3 |
-11.1 |
0.860 |
4 |
0 |
0 |
0.077 |
| 52 |
52 |
|
H |
6 |
3 |
17820 |
◊ |
L |
y,x,-z |
7_555 |
11 |
4 |
17095 |
70.9 |
-0.1 |
0.533 |
0 |
0 |
0 |
0.000 |
| 53 |
53 |
|
[SO4]M:619 |
5 |
1 |
187 |
f |
M |
x,y,z |
1_555 |
8 |
3 |
21188 |
68.8 |
-7.9 |
0.974 |
3 |
0 |
0 |
0.055 |
| 54 |
54 |
|
[SO4]M:618 |
5 |
1 |
188 |
f |
M |
x,y,z |
1_555 |
6 |
2 |
21188 |
65.0 |
-8.3 |
0.944 |
3 |
0 |
0 |
0.058 |
| 55 |
55 |
|
[HEM]C:609 |
3 |
1 |
834 |
◊ |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
7 |
4 |
18945 |
61.3 |
-1.6 |
0.452 |
0 |
0 |
0 |
0.000 |
| 56 |
56 |
|
[LDA]M:615 |
4 |
1 |
513 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
11 |
4 |
17820 |
59.1 |
-0.4 |
0.261 |
0 |
0 |
0 |
0.002 |
| 57 |
57 |
|
[HEM]C:611 |
3 |
1 |
840 |
◊ |
L |
x,y,z |
1_555 |
14 |
2 |
17095 |
55.1 |
-1.5 |
0.633 |
0 |
0 |
0 |
0.008 |
| 58 |
58 |
|
[SO4]M:619 |
4 |
1 |
187 |
◊ |
H |
x,y,z |
1_555 |
7 |
4 |
17820 |
52.1 |
-6.8 |
0.688 |
1 |
0 |
0 |
0.043 |
| 59 |
59 |
|
[LDA]M:615 |
5 |
1 |
513 |
◊ |
[BCB]L:604 |
x,y,z |
1_555 |
6 |
1 |
1199 |
51.4 |
1.1 |
0.420 |
0 |
0 |
0 |
0.000 |
| 60 |
60 |
|
[LDA]M:615 |
7 |
1 |
513 |
◊ |
[MQ7]M:608 |
x,y,z |
1_555 |
6 |
1 |
1175 |
49.6 |
2.8 |
0.525 |
0 |
0 |
0 |
0.000 |
| 61 |
61 |
|
[MQ7]M:608 |
6 |
1 |
1175 |
f |
[BCB]L:602 |
x,y,z |
1_555 |
3 |
1 |
1343 |
49.5 |
0.5 |
0.706 |
0 |
0 |
0 |
0.000 |
| 62 |
62 |
|
[NS1]M:613 |
5 |
1 |
1109 |
◊ |
[BPB]M:605 |
x,y,z |
1_555 |
5 |
1 |
1344 |
49.1 |
-0.4 |
0.538 |
0 |
0 |
0 |
0.001 |
| 63 |
63 |
|
[SO4]H:623 |
4 |
1 |
188 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
9 |
3 |
17820 |
48.3 |
-5.5 |
0.942 |
2 |
0 |
0 |
0.118 |
| 64 |
64 |
|
[BCB]M:601 |
6 |
1 |
1356 |
◊ |
[BCB]L:602 |
x,y,z |
1_555 |
8 |
1 |
1343 |
48.0 |
-1.4 |
0.487 |
0 |
0 |
0 |
0.005 |
| 65 |
65 |
|
[SO4]M:618 |
4 |
1 |
188 |
◊ |
L |
x,y,z |
1_555 |
9 |
3 |
17095 |
47.4 |
-6.7 |
0.863 |
0 |
0 |
0 |
0.026 |
| 66 |
66 |
|
[SO4]H:623 |
4 |
1 |
188 |
◊ |
H |
x,y,z |
1_555 |
9 |
3 |
17820 |
47.0 |
-5.4 |
0.944 |
2 |
0 |
0 |
0.115 |
| 67 |
67 |
|
[HEM]C:611 |
4 |
1 |
840 |
◊ |
M |
x,y,z |
1_555 |
4 |
3 |
21188 |
46.5 |
-1.6 |
0.352 |
0 |
0 |
0 |
0.006 |
| 68 |
68 |
|
[FE]M:607 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
9 |
5 |
21188 |
46.3 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.047 |
| 69 |
69 |
|
[BCB]L:604 |
6 |
1 |
1199 |
◊ |
[BCB]M:603 |
x,y,z |
1_555 |
8 |
1 |
1347 |
45.8 |
-1.2 |
0.469 |
0 |
0 |
0 |
0.005 |
| 70 |
70 |
|
[FE]M:607 |
1 |
1 |
137 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
17095 |
44.2 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.024 |
| 71 |
71 |
|
C |
6 |
4 |
18945 |
◊ |
M |
-y+1/2,x-1/2,z-1/4 |
3_544 |
3 |
1 |
21188 |
42.3 |
1.4 |
0.891 |
1 |
1 |
0 |
0.000 |
| 72 |
72 |
|
[SO4]H:617 |
4 |
1 |
188 |
◊ |
M |
x,y,z |
1_555 |
5 |
3 |
21188 |
40.6 |
-5.2 |
0.955 |
2 |
0 |
0 |
0.036 |
| 73 |
73 |
|
[HEM]C:612 |
3 |
1 |
847 |
f |
[HEM]C:611 |
x,y,z |
1_555 |
3 |
1 |
840 |
40.0 |
-1.3 |
0.663 |
0 |
0 |
0 |
0.014 |
74 |
|
[HEM]C:610 |
3 |
1 |
778 |
f |
[HEM]C:609 |
x,y,z |
1_555 |
2 |
1 |
834 |
39.7 |
-1.3 |
0.575 |
0 |
0 |
0 |
0.014 |
| Average: |
39.9 |
-1.3 |
0.619 |
0 |
0 |
0 |
0.014 |
| 74 |
75 |
|
[MQ7]M:608 |
3 |
1 |
1175 |
f |
[BCB]L:604 |
x,y,z |
1_555 |
5 |
1 |
1199 |
39.7 |
2.6 |
0.909 |
0 |
0 |
0 |
0.000 |
| 75 |
76 |
|
[BCB]L:604 |
3 |
1 |
1199 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
2 |
1 |
17820 |
39.6 |
-1.3 |
0.192 |
0 |
0 |
0 |
0.011 |
| 76 |
77 |
|
[LDA]H:616 |
3 |
1 |
511 |
f |
[BCB]L:604 |
x,y,z |
1_555 |
4 |
1 |
1199 |
30.8 |
-1.1 |
0.251 |
0 |
0 |
0 |
0.011 |
| 77 |
78 |
|
[HEM]C:612 |
3 |
1 |
847 |
f |
[HEM]C:610 |
x,y,z |
1_555 |
3 |
1 |
778 |
29.9 |
-1.0 |
0.783 |
0 |
0 |
0 |
0.005 |
| 78 |
79 |
|
[SO4]M:618 |
4 |
1 |
188 |
◊ |
H |
x,y,z |
1_555 |
2 |
2 |
17820 |
25.1 |
-2.0 |
0.969 |
0 |
0 |
0 |
0.012 |
| 79 |
80 |
|
[UQ1]L:614 |
2 |
1 |
457 |
◊ |
M |
x,y,z |
1_555 |
4 |
3 |
21188 |
18.9 |
-0.2 |
0.623 |
0 |
0 |
0 |
0.000 |
| 80 |
81 |
|
[NS1]M:613 |
4 |
1 |
1109 |
f |
[BCB]M:603 |
x,y,z |
1_555 |
4 |
1 |
1347 |
16.0 |
0.2 |
0.618 |
0 |
0 |
0 |
0.000 |
| 81 |
82 |
|
[SO4]H:617 |
2 |
1 |
188 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
3 |
1 |
17820 |
14.2 |
-2.1 |
0.665 |
0 |
0 |
0 |
0.065 |
| 82 |
83 |
|
[MQ7]M:608 |
2 |
1 |
1175 |
◊ |
H |
x,y,z |
1_555 |
4 |
2 |
17820 |
12.6 |
-0.2 |
0.609 |
0 |
0 |
0 |
0.002 |
| 83 |
84 |
|
[FE]M:607 |
1 |
1 |
137 |
◊ |
[UQ1]L:614 |
x,y,z |
1_555 |
2 |
1 |
457 |
6.6 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.002 |
| 84 |
85 |
|
[SO4]H:617 |
1 |
1 |
188 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
17095 |
5.1 |
-0.7 |
0.691 |
0 |
0 |
0 |
0.007 |
| 85 |
86 |
|
[SO4]M:619 |
2 |
1 |
187 |
◊ |
L |
x,y,z |
1_555 |
2 |
2 |
17095 |
3.7 |
-0.5 |
0.851 |
0 |
0 |
0 |
0.002 |
| 86 |
87 |
|
[UQ1]L:614 |
1 |
1 |
457 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
17820 |
3.2 |
0.0 |
0.462 |
0 |
0 |
0 |
0.000 |
| 87 |
88 |
|
[LDA]M:615 |
1 |
1 |
513 |
◊ |
[SO4]H:617 |
x,y,z |
1_555 |
1 |
1 |
188 |
1.2 |
-0.2 |
0.516 |
0 |
0 |
0 |
0.000 |
| 88 |
89 |
|
[BCB]L:602 |
1 |
1 |
1343 |
◊ |
H |
-y+1,-x+1,-z+1/2 |
8_665 |
1 |
1 |
17820 |
0.9 |
-0.0 |
0.611 |
0 |
0 |
0 |
0.000 |
| 89 |
90 |
|
[BCB]M:601 |
1 |
1 |
1356 |
◊ |
[UQ1]L:614 |
x,y,z |
1_555 |
1 |
1 |
457 |
0.5 |
0.0 |
0.449 |
0 |
0 |
0 |
0.000 |
|