| ## |
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 |
|
I |
60 |
17 |
8215 |
◊ |
D |
x,y,z |
1_555 |
58 |
17 |
8048 |
572.4 |
-1.3 |
0.715 |
7 |
0 |
0 |
0.000 |
2 |
|
Q |
56 |
17 |
8160 |
◊ |
G |
x,y,z |
1_555 |
57 |
16 |
8100 |
557.8 |
-1.3 |
0.628 |
8 |
0 |
0 |
0.000 |
3 |
|
H |
60 |
18 |
8154 |
◊ |
B |
x,y,z |
1_555 |
58 |
17 |
8350 |
556.2 |
-1.4 |
0.605 |
9 |
0 |
0 |
0.000 |
4 |
|
K |
56 |
16 |
8014 |
◊ |
F |
x,y,z |
1_555 |
60 |
17 |
8182 |
553.8 |
-0.8 |
0.692 |
7 |
0 |
0 |
0.000 |
5 |
|
R |
58 |
16 |
8208 |
◊ |
E |
x,y,z |
1_555 |
56 |
17 |
8263 |
553.7 |
-1.2 |
0.616 |
8 |
0 |
0 |
0.000 |
6 |
|
O |
57 |
16 |
8269 |
◊ |
J |
y,x,-z |
4_555 |
57 |
16 |
8023 |
549.3 |
-1.3 |
0.621 |
7 |
0 |
0 |
0.000 |
7 |
|
N |
56 |
16 |
8074 |
◊ |
C |
x,y,z |
1_555 |
56 |
16 |
8263 |
546.1 |
-0.5 |
0.729 |
8 |
0 |
0 |
0.000 |
8 |
|
P |
56 |
17 |
8129 |
◊ |
M |
x,y,z |
1_555 |
55 |
16 |
8108 |
544.0 |
-0.7 |
0.676 |
8 |
0 |
0 |
0.000 |
9 |
|
L |
58 |
17 |
7979 |
◊ |
A |
x,y,z |
1_555 |
57 |
16 |
8094 |
535.8 |
-1.5 |
0.703 |
6 |
0 |
0 |
0.000 |
| Average: |
552.1 |
-1.1 |
0.665 |
8 |
0 |
0 |
0.000 |
| 2 |
10 |
|
B |
65 |
16 |
8350 |
◊ |
E |
-y-1,x-y-1,z-2/3 |
2_444 |
57 |
15 |
8263 |
549.7 |
-2.0 |
0.561 |
6 |
5 |
0 |
0.000 |
11 |
|
Q |
55 |
16 |
8160 |
◊ |
C |
x,y,z |
1_555 |
61 |
17 |
8263 |
516.4 |
-0.9 |
0.606 |
6 |
2 |
0 |
0.000 |
12 |
|
D |
55 |
17 |
8048 |
◊ |
A |
x,y,z |
1_555 |
54 |
16 |
8094 |
488.5 |
-4.7 |
0.426 |
3 |
1 |
0 |
0.000 |
| Average: |
518.2 |
-2.5 |
0.531 |
5 |
3 |
0 |
0.000 |
| 3 |
13 |
|
[ZOD]F:201 |
38 |
1 |
760 |
f |
F |
x,y,z |
1_555 |
78 |
29 |
8182 |
535.6 |
-6.6 |
0.366 |
13 |
0 |
0 |
0.045 |
14 |
|
[ZOD]M:201 |
38 |
1 |
741 |
f |
M |
x,y,z |
1_555 |
73 |
28 |
8108 |
523.1 |
-6.4 |
0.374 |
12 |
0 |
0 |
0.045 |
| Average: |
529.3 |
-6.5 |
0.370 |
13 |
0 |
0 |
0.045 |
| 4 |
15 |
|
[APR]J:201 |
34 |
1 |
701 |
f |
J |
x,y,z |
1_555 |
71 |
25 |
8023 |
511.7 |
-10.5 |
0.368 |
12 |
0 |
0 |
0.052 |
16 |
|
[APR]P:201 |
35 |
1 |
708 |
f |
P |
x,y,z |
1_555 |
74 |
26 |
8129 |
511.0 |
-10.0 |
0.371 |
6 |
0 |
0 |
0.052 |
17 |
|
[APR]A:201 |
36 |
1 |
701 |
f |
A |
x,y,z |
1_555 |
71 |
26 |
8094 |
504.2 |
-10.2 |
0.466 |
12 |
0 |
0 |
0.052 |
18 |
|
[APR]H:201 |
36 |
1 |
686 |
f |
H |
x,y,z |
1_555 |
75 |
28 |
8154 |
503.5 |
-11.0 |
0.282 |
12 |
0 |
0 |
0.052 |
19 |
|
[APR]E:201 |
36 |
1 |
693 |
f |
E |
x,y,z |
1_555 |
73 |
27 |
8263 |
501.8 |
-9.5 |
0.354 |
12 |
0 |
0 |
0.052 |
20 |
|
[APR]N:201 |
35 |
1 |
699 |
f |
N |
x,y,z |
1_555 |
72 |
26 |
8074 |
501.7 |
-9.7 |
0.475 |
10 |
0 |
0 |
0.052 |
21 |
|
[APR]O:201 |
34 |
1 |
696 |
f |
O |
x,y,z |
1_555 |
72 |
25 |
8269 |
501.0 |
-9.4 |
0.362 |
10 |
0 |
0 |
0.052 |
22 |
|
[APR]G:201 |
34 |
1 |
694 |
f |
G |
x,y,z |
1_555 |
71 |
27 |
8100 |
500.3 |
-9.7 |
0.413 |
10 |
0 |
0 |
0.052 |
23 |
|
[APR]L:201 |
35 |
1 |
687 |
f |
L |
x,y,z |
1_555 |
73 |
26 |
7979 |
498.7 |
-9.7 |
0.409 |
11 |
0 |
0 |
0.052 |
24 |
|
[APR]K:201 |
35 |
1 |
696 |
f |
K |
x,y,z |
1_555 |
71 |
26 |
8014 |
498.0 |
-10.0 |
0.402 |
12 |
0 |
0 |
0.052 |
25 |
|
[APR]C:201 |
35 |
1 |
687 |
f |
C |
x,y,z |
1_555 |
73 |
26 |
8263 |
495.9 |
-10.4 |
0.327 |
11 |
0 |
0 |
0.052 |
26 |
|
[APR]I:201 |
36 |
1 |
687 |
f |
I |
x,y,z |
1_555 |
72 |
27 |
8215 |
495.6 |
-9.6 |
0.423 |
10 |
0 |
0 |
0.052 |
27 |
|
[APR]R:201 |
36 |
1 |
686 |
f |
R |
x,y,z |
1_555 |
70 |
25 |
8208 |
494.5 |
-9.3 |
0.359 |
10 |
0 |
0 |
0.052 |
28 |
|
[APR]D:201 |
35 |
1 |
686 |
f |
D |
x,y,z |
1_555 |
72 |
26 |
8048 |
493.6 |
-10.1 |
0.419 |
9 |
0 |
0 |
0.052 |
29 |
|
[APR]Q:402 |
35 |
1 |
682 |
f |
Q |
x,y,z |
1_555 |
70 |
26 |
8160 |
491.7 |
-10.0 |
0.349 |
10 |
0 |
0 |
0.052 |
30 |
|
[APR]B:201 |
36 |
1 |
685 |
f |
B |
x,y,z |
1_555 |
72 |
25 |
8350 |
490.7 |
-9.8 |
0.363 |
10 |
0 |
0 |
0.052 |
| Average: |
499.6 |
-9.9 |
0.384 |
10 |
0 |
0 |
0.052 |
| 5 |
31 |
|
A |
30 |
12 |
8094 |
◊ |
A |
y,x,-z |
4_555 |
30 |
12 |
8094 |
304.5 |
-2.5 |
0.495 |
4 |
2 |
0 |
0.000 |
32 |
|
J |
29 |
14 |
8023 |
◊ |
R |
-y-1,x-y-1,z+1/3 |
2_445 |
31 |
15 |
8208 |
294.5 |
-2.6 |
0.364 |
2 |
1 |
0 |
0.000 |
33 |
|
K |
27 |
12 |
8014 |
◊ |
G |
x,y,z |
1_555 |
32 |
13 |
8100 |
275.3 |
-2.2 |
0.463 |
3 |
1 |
0 |
0.000 |
34 |
|
Q |
28 |
12 |
8160 |
◊ |
E |
x,y,z |
1_555 |
28 |
13 |
8263 |
272.5 |
-1.4 |
0.501 |
3 |
1 |
0 |
0.000 |
35 |
|
L |
28 |
13 |
7979 |
◊ |
F |
x,y,z |
1_555 |
27 |
12 |
8182 |
258.8 |
-3.2 |
0.284 |
1 |
0 |
0 |
0.000 |
36 |
|
C |
27 |
12 |
8263 |
◊ |
B |
x,y,z |
1_555 |
30 |
12 |
8350 |
257.1 |
-1.0 |
0.547 |
3 |
1 |
0 |
0.000 |
37 |
|
O |
27 |
13 |
8269 |
◊ |
H |
x,y,z |
1_555 |
24 |
11 |
8154 |
245.8 |
-3.6 |
0.214 |
1 |
0 |
0 |
0.000 |
38 |
|
P |
25 |
12 |
8129 |
◊ |
N |
x,y,z |
1_555 |
25 |
12 |
8074 |
242.5 |
-2.6 |
0.375 |
2 |
0 |
0 |
0.000 |
39 |
|
M |
26 |
11 |
8108 |
◊ |
I |
x,y,z |
1_555 |
24 |
11 |
8215 |
239.3 |
-3.8 |
0.205 |
1 |
0 |
0 |
0.000 |
40 |
|
D |
20 |
8 |
8048 |
◊ |
D |
-x,-x+y,-z-2/3 |
6_554 |
20 |
8 |
8048 |
194.2 |
-2.3 |
0.395 |
0 |
0 |
0 |
0.000 |
| Average: |
258.5 |
-2.5 |
0.384 |
2 |
1 |
0 |
0.000 |
| 6 |
41 |
|
O |
30 |
8 |
8269 |
◊ |
R |
x-y-1,-y-1,-z-1/3 |
5_444 |
29 |
9 |
8208 |
270.5 |
1.2 |
0.647 |
2 |
1 |
0 |
0.000 |
42 |
|
G |
30 |
9 |
8100 |
◊ |
E |
x,y,z |
1_555 |
20 |
6 |
8263 |
229.9 |
0.6 |
0.679 |
2 |
1 |
0 |
0.000 |
43 |
|
Q |
27 |
8 |
8160 |
◊ |
K |
x,y,z |
1_555 |
20 |
6 |
8014 |
225.0 |
0.6 |
0.736 |
2 |
1 |
0 |
0.000 |
44 |
|
R |
28 |
9 |
8208 |
◊ |
Q |
x,y,z |
1_555 |
19 |
6 |
8160 |
225.0 |
0.8 |
0.710 |
2 |
1 |
0 |
0.000 |
45 |
|
H |
28 |
9 |
8154 |
◊ |
C |
x,y,z |
1_555 |
20 |
7 |
8263 |
222.2 |
0.5 |
0.697 |
2 |
1 |
0 |
0.000 |
46 |
|
J |
31 |
8 |
8023 |
◊ |
H |
y,x,-z |
4_555 |
19 |
6 |
8154 |
222.0 |
-1.1 |
0.451 |
2 |
1 |
0 |
0.000 |
47 |
|
O |
21 |
7 |
8269 |
◊ |
B |
x,y,z |
1_555 |
26 |
7 |
8350 |
221.4 |
0.3 |
0.441 |
2 |
1 |
0 |
0.000 |
48 |
|
L |
27 |
8 |
7979 |
◊ |
A |
y,x,-z |
4_555 |
18 |
5 |
8094 |
217.4 |
0.5 |
0.751 |
2 |
1 |
0 |
0.000 |
49 |
|
J |
18 |
6 |
8023 |
◊ |
E |
-y-1,x-y-1,z+1/3 |
2_445 |
27 |
7 |
8263 |
213.9 |
-0.5 |
0.512 |
2 |
1 |
0 |
0.000 |
50 |
|
M |
18 |
6 |
8108 |
◊ |
D |
x,y,z |
1_555 |
26 |
7 |
8048 |
210.8 |
-0.5 |
0.513 |
2 |
1 |
0 |
0.000 |
51 |
|
G |
16 |
5 |
8100 |
◊ |
F |
x,y,z |
1_555 |
28 |
7 |
8182 |
207.7 |
-0.6 |
0.435 |
2 |
1 |
0 |
0.000 |
52 |
|
I |
27 |
8 |
8215 |
◊ |
D |
-x,-x+y,-z-2/3 |
6_554 |
18 |
7 |
8048 |
206.2 |
-0.5 |
0.567 |
2 |
1 |
0 |
0.000 |
53 |
|
L |
17 |
6 |
7979 |
◊ |
K |
x,y,z |
1_555 |
26 |
7 |
8014 |
205.2 |
-0.5 |
0.523 |
2 |
1 |
0 |
0.000 |
54 |
|
N |
17 |
6 |
8074 |
◊ |
M |
x,y,z |
1_555 |
26 |
7 |
8108 |
204.7 |
-0.5 |
0.523 |
2 |
1 |
0 |
0.000 |
55 |
|
P |
28 |
7 |
8129 |
◊ |
I |
x,y,z |
1_555 |
16 |
5 |
8215 |
204.7 |
-0.5 |
0.483 |
2 |
1 |
0 |
0.000 |
56 |
|
P |
15 |
6 |
8129 |
◊ |
C |
x,y,z |
1_555 |
26 |
7 |
8263 |
198.1 |
-0.5 |
0.456 |
2 |
1 |
0 |
0.000 |
57 |
|
N |
26 |
8 |
8074 |
◊ |
B |
x,y,z |
1_555 |
15 |
6 |
8350 |
191.7 |
-0.6 |
0.484 |
2 |
1 |
0 |
0.000 |
58 |
|
F |
15 |
6 |
8182 |
◊ |
A |
x,y,z |
1_555 |
26 |
7 |
8094 |
191.7 |
-0.6 |
0.451 |
2 |
1 |
0 |
0.000 |
| Average: |
214.9 |
-0.1 |
0.559 |
2 |
1 |
0 |
0.000 |
| 7 |
59 |
|
M |
27 |
9 |
8108 |
◊ |
L |
x,y,z-1 |
1_554 |
27 |
6 |
7979 |
266.5 |
-1.2 |
0.512 |
1 |
3 |
0 |
0.000 |
60 |
|
O |
20 |
8 |
8269 |
◊ |
R |
-y-1,x-y-1,z+1/3 |
2_445 |
27 |
7 |
8208 |
225.3 |
0.5 |
0.663 |
3 |
2 |
0 |
0.000 |
61 |
|
N |
10 |
4 |
8074 |
◊ |
K |
x,y,z-1 |
1_554 |
10 |
6 |
8014 |
80.3 |
-0.6 |
0.503 |
0 |
0 |
0 |
0.000 |
| Average: |
190.7 |
-0.4 |
0.559 |
1 |
2 |
0 |
0.000 |
| 8 |
62 |
|
P |
20 |
8 |
8129 |
◊ |
G |
x,y,z-1 |
1_554 |
23 |
5 |
8100 |
200.2 |
1.3 |
0.812 |
1 |
1 |
0 |
0.000 |
63 |
|
J |
14 |
5 |
8023 |
◊ |
H |
x,y,z |
1_555 |
21 |
5 |
8154 |
168.5 |
0.5 |
0.713 |
1 |
2 |
0 |
0.000 |
64 |
|
I |
12 |
5 |
8215 |
◊ |
F |
x,y,z-1 |
1_554 |
13 |
6 |
8182 |
120.1 |
-0.9 |
0.471 |
0 |
1 |
0 |
0.000 |
| Average: |
162.9 |
0.3 |
0.665 |
1 |
1 |
0 |
0.000 |
| 9 |
65 |
|
M |
14 |
3 |
8108 |
◊ |
F |
x,y,z-1 |
1_554 |
16 |
4 |
8182 |
150.1 |
-0.2 |
0.582 |
2 |
1 |
0 |
0.000 |
66 |
|
O |
13 |
3 |
8269 |
◊ |
J |
x,y,z |
1_555 |
20 |
6 |
8023 |
134.5 |
-0.4 |
0.577 |
2 |
1 |
0 |
0.000 |
67 |
|
P |
14 |
5 |
8129 |
◊ |
K |
x,y,z-1 |
1_554 |
13 |
3 |
8014 |
122.9 |
-0.6 |
0.549 |
0 |
1 |
0 |
0.000 |
| Average: |
135.8 |
-0.4 |
0.570 |
1 |
1 |
0 |
0.000 |
| 10 |
68 |
|
[SO4]O:202 |
5 |
1 |
187 |
f |
O |
x,y,z |
1_555 |
14 |
5 |
8269 |
102.7 |
-14.4 |
0.868 |
3 |
0 |
0 |
0.053 |
| 11 |
69 |
|
[SO4]B:202 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
8350 |
102.2 |
-13.9 |
0.870 |
4 |
0 |
0 |
0.052 |
| 12 |
70 |
|
[SO4]G:202 |
5 |
1 |
189 |
f |
G |
x,y,z |
1_555 |
15 |
5 |
8100 |
96.8 |
-14.0 |
0.867 |
4 |
0 |
0 |
0.053 |
| 13 |
71 |
|
[SO4]N:202 |
5 |
1 |
186 |
f |
N |
x,y,z |
1_555 |
13 |
5 |
8074 |
93.9 |
-14.0 |
0.892 |
6 |
0 |
0 |
0.054 |
| 14 |
72 |
|
[SO4]I:202 |
5 |
1 |
187 |
f |
I |
x,y,z |
1_555 |
14 |
5 |
8215 |
93.6 |
-13.9 |
0.873 |
5 |
0 |
0 |
0.053 |
| 15 |
73 |
|
[SO4]E:202 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
8263 |
93.4 |
-13.5 |
0.864 |
4 |
0 |
0 |
0.051 |
| 16 |
74 |
|
[SO4]A:202 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
8094 |
93.0 |
-13.6 |
0.897 |
4 |
0 |
0 |
0.050 |
| 17 |
75 |
|
[SO4]C:202 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
8263 |
92.5 |
-13.1 |
0.905 |
4 |
0 |
0 |
0.048 |
| 18 |
76 |
|
[SO4]L:202 |
5 |
1 |
188 |
f |
L |
x,y,z |
1_555 |
14 |
5 |
7979 |
92.1 |
-13.6 |
0.873 |
4 |
0 |
0 |
0.051 |
| 19 |
77 |
|
[SO4]F:202 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
13 |
5 |
8182 |
92.0 |
-13.3 |
0.870 |
4 |
0 |
0 |
0.055 |
| 20 |
78 |
|
[SO4]H:202 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
13 |
5 |
8154 |
91.3 |
-13.4 |
0.875 |
5 |
0 |
0 |
0.049 |
| 21 |
79 |
|
[SO4]P:202 |
5 |
1 |
186 |
f |
P |
x,y,z |
1_555 |
12 |
5 |
8129 |
91.0 |
-13.4 |
0.868 |
5 |
0 |
0 |
0.055 |
| 22 |
80 |
|
[SO4]J:202 |
5 |
1 |
187 |
f |
J |
x,y,z |
1_555 |
13 |
5 |
8023 |
90.9 |
-13.8 |
0.869 |
5 |
0 |
0 |
0.049 |
| 23 |
81 |
|
[SO4]D:202 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
8048 |
90.8 |
-13.6 |
0.890 |
4 |
0 |
0 |
0.052 |
| 24 |
82 |
|
[SO4]R:202 |
5 |
1 |
185 |
f |
R |
x,y,z |
1_555 |
12 |
5 |
8208 |
90.7 |
-13.6 |
0.859 |
4 |
0 |
0 |
0.053 |
| 25 |
83 |
|
[SO4]M:202 |
5 |
1 |
186 |
f |
M |
x,y,z |
1_555 |
10 |
4 |
8108 |
90.5 |
-13.7 |
0.879 |
4 |
0 |
0 |
0.057 |
| 26 |
84 |
|
[SO4]Q:403 |
5 |
1 |
187 |
f |
Q |
x,y,z |
1_555 |
13 |
5 |
8160 |
90.5 |
-13.4 |
0.865 |
3 |
0 |
0 |
0.049 |
| 27 |
85 |
|
[SO4]K:202 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
13 |
5 |
8014 |
88.9 |
-13.0 |
0.889 |
2 |
0 |
0 |
0.048 |
| 28 |
86 |
|
[ACT]J:203 |
4 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
18 |
7 |
8023 |
88.5 |
-0.1 |
0.714 |
2 |
0 |
0 |
0.003 |
| 29 |
87 |
|
[ACT]C:203 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
8263 |
68.7 |
-1.2 |
0.453 |
0 |
0 |
0 |
0.004 |
| 30 |
88 |
|
[ACT]Q:401 |
4 |
1 |
183 |
f |
Q |
x,y,z |
1_555 |
11 |
5 |
8160 |
68.1 |
-1.1 |
0.511 |
0 |
0 |
0 |
0.004 |
| 31 |
89 |
|
[SO4]F:202 |
4 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
8 |
2 |
8100 |
56.4 |
-7.3 |
0.742 |
0 |
0 |
0 |
0.000 |
| 32 |
90 |
|
J |
9 |
2 |
8023 |
◊ |
[SO4]E:202 |
-y-1,x-y-1,z+1/3 |
2_445 |
4 |
1 |
186 |
55.6 |
-7.2 |
0.704 |
0 |
0 |
0 |
0.000 |
| 33 |
91 |
|
[SO4]P:202 |
4 |
1 |
186 |
◊ |
I |
x,y,z |
1_555 |
8 |
2 |
8215 |
55.6 |
-7.3 |
0.710 |
0 |
0 |
0 |
0.000 |
| 34 |
92 |
|
[SO4]K:202 |
4 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
8 |
2 |
7979 |
54.7 |
-7.0 |
0.797 |
1 |
0 |
0 |
0.000 |
| 35 |
93 |
|
[SO4]J:202 |
4 |
1 |
187 |
◊ |
H |
y,x,-z |
4_555 |
8 |
2 |
8154 |
54.0 |
-6.8 |
0.766 |
0 |
0 |
0 |
0.000 |
| 36 |
94 |
|
[SO4]R:202 |
5 |
1 |
185 |
◊ |
Q |
x,y,z |
1_555 |
9 |
2 |
8160 |
53.6 |
-6.4 |
0.725 |
0 |
0 |
0 |
0.000 |
| 37 |
95 |
|
[SO4]A:202 |
4 |
1 |
187 |
◊ |
F |
x,y,z |
1_555 |
7 |
2 |
8182 |
53.5 |
-7.2 |
0.651 |
0 |
0 |
0 |
0.000 |
| 38 |
96 |
|
[SO4]G:202 |
4 |
1 |
189 |
◊ |
E |
x,y,z |
1_555 |
8 |
2 |
8263 |
53.0 |
-6.7 |
0.665 |
0 |
0 |
0 |
0.000 |
| 39 |
97 |
|
[SO4]B:202 |
4 |
1 |
186 |
◊ |
O |
x,y,z |
1_555 |
8 |
2 |
8269 |
52.7 |
-6.7 |
0.670 |
0 |
0 |
0 |
0.000 |
| 40 |
98 |
|
[SO4]M:202 |
4 |
1 |
186 |
◊ |
N |
x,y,z |
1_555 |
9 |
3 |
8074 |
52.6 |
-6.5 |
0.763 |
0 |
0 |
0 |
0.000 |
| 41 |
99 |
|
[SO4]C:202 |
5 |
1 |
187 |
◊ |
P |
x,y,z |
1_555 |
9 |
2 |
8129 |
51.9 |
-6.8 |
0.694 |
0 |
0 |
0 |
0.000 |
| 42 |
100 |
|
[SO4]Q:403 |
4 |
1 |
187 |
◊ |
K |
x,y,z |
1_555 |
8 |
2 |
8014 |
51.0 |
-6.7 |
0.689 |
0 |
0 |
0 |
0.000 |
| 43 |
101 |
|
[SO4]O:202 |
4 |
1 |
187 |
◊ |
R |
x-y-1,-y-1,-z-1/3 |
5_444 |
7 |
2 |
8208 |
50.5 |
-6.3 |
0.629 |
0 |
0 |
0 |
0.000 |
| 44 |
102 |
|
[SO4]I:202 |
4 |
1 |
187 |
◊ |
D |
-x,-x+y,-z-2/3 |
6_554 |
8 |
2 |
8048 |
50.5 |
-6.5 |
0.742 |
0 |
0 |
0 |
0.000 |
| 45 |
103 |
|
[SO4]D:202 |
5 |
1 |
187 |
◊ |
M |
x,y,z |
1_555 |
8 |
2 |
8108 |
50.4 |
-6.9 |
0.714 |
0 |
0 |
0 |
0.000 |
| 46 |
104 |
|
[SO4]L:202 |
4 |
1 |
188 |
◊ |
A |
y,x,-z |
4_555 |
7 |
2 |
8094 |
50.4 |
-6.8 |
0.688 |
0 |
0 |
0 |
0.000 |
| 47 |
105 |
|
[SO4]H:202 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
7 |
2 |
8263 |
49.7 |
-6.4 |
0.607 |
0 |
0 |
0 |
0.000 |
| 48 |
106 |
|
[SO4]N:202 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
9 |
2 |
8350 |
47.6 |
-5.9 |
0.778 |
0 |
0 |
0 |
0.000 |
| 49 |
107 |
|
[ACT]Q:401 |
4 |
1 |
183 |
◊ |
E |
x,y,z |
1_555 |
6 |
3 |
8263 |
46.3 |
-0.5 |
0.532 |
0 |
0 |
0 |
0.000 |
| 50 |
108 |
|
[ACT]C:203 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
8350 |
45.4 |
-0.8 |
0.562 |
0 |
0 |
0 |
0.000 |
| 51 |
109 |
|
[ACT]Q:401 |
3 |
1 |
183 |
f |
[APR]Q:402 |
x,y,z |
1_555 |
3 |
1 |
682 |
23.4 |
0.1 |
0.683 |
0 |
0 |
0 |
0.000 |
| 52 |
110 |
|
[ACT]Q:401 |
3 |
1 |
183 |
◊ |
[APR]E:201 |
x,y,z |
1_555 |
4 |
1 |
693 |
19.6 |
-0.5 |
0.590 |
0 |
0 |
0 |
0.000 |
| 53 |
111 |
|
[ACT]C:203 |
1 |
1 |
183 |
f |
[APR]C:201 |
x,y,z |
1_555 |
1 |
1 |
687 |
17.5 |
0.4 |
0.845 |
0 |
0 |
0 |
0.000 |
| 54 |
112 |
|
[ACT]J:203 |
1 |
1 |
185 |
◊ |
O |
y,x,-z |
4_555 |
4 |
1 |
8269 |
13.4 |
-0.2 |
0.571 |
0 |
0 |
0 |
0.000 |
| 55 |
113 |
|
[ACT]C:203 |
2 |
1 |
183 |
◊ |
[APR]B:201 |
x,y,z |
1_555 |
1 |
1 |
685 |
5.5 |
-0.1 |
0.559 |
0 |
0 |
0 |
0.000 |
| 56 |
114 |
|
[ZOD]M:201 |
1 |
1 |
741 |
◊ |
I |
x,y,z |
1_555 |
3 |
3 |
8215 |
1.5 |
-0.0 |
0.553 |
0 |
0 |
0 |
0.000 |
|