| ## |
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 |
|
F |
196 |
63 |
22361 |
◊ |
B |
x,y,z |
1_555 |
188 |
44 |
22363 |
1899.0 |
-17.8 |
0.081 |
17 |
1 |
0 |
0.328 |
2 |
|
E |
197 |
63 |
22360 |
◊ |
C |
x,y,z |
1_555 |
189 |
45 |
22356 |
1881.1 |
-17.6 |
0.088 |
17 |
1 |
0 |
0.328 |
3 |
|
B |
199 |
62 |
22363 |
◊ |
A |
x,y,z |
1_555 |
188 |
43 |
22353 |
1880.9 |
-17.4 |
0.092 |
19 |
1 |
0 |
0.328 |
4 |
|
D |
184 |
43 |
22360 |
◊ |
C |
x,y,z |
1_555 |
195 |
62 |
22356 |
1863.7 |
-17.2 |
0.092 |
17 |
1 |
0 |
0.328 |
5 |
|
F |
187 |
43 |
22361 |
◊ |
A |
x,y,z |
1_555 |
193 |
61 |
22353 |
1860.2 |
-17.0 |
0.093 |
17 |
1 |
0 |
0.328 |
6 |
|
E |
181 |
43 |
22360 |
◊ |
D |
x,y,z |
1_555 |
195 |
63 |
22360 |
1843.4 |
-17.5 |
0.086 |
16 |
1 |
0 |
0.328 |
| Average: |
1871.4 |
-17.4 |
0.089 |
17 |
1 |
0 |
0.328 |
| 2 |
7 |
|
E |
154 |
38 |
22360 |
◊ |
B |
x,y,z |
1_555 |
154 |
39 |
22363 |
1449.3 |
-8.7 |
0.408 |
16 |
3 |
0 |
0.143 |
8 |
|
F |
152 |
39 |
22361 |
◊ |
C |
x,y,z |
1_555 |
152 |
38 |
22356 |
1435.4 |
-8.7 |
0.404 |
16 |
2 |
0 |
0.143 |
9 |
|
D |
150 |
38 |
22360 |
◊ |
A |
x,y,z |
1_555 |
150 |
39 |
22353 |
1415.6 |
-8.6 |
0.403 |
18 |
2 |
0 |
0.143 |
| Average: |
1433.4 |
-8.7 |
0.405 |
17 |
2 |
0 |
0.143 |
| 3 |
10 |
|
[NAD]E:508 |
43 |
1 |
817 |
f |
E |
x,y,z |
1_555 |
78 |
32 |
22360 |
549.3 |
-7.0 |
0.532 |
14 |
0 |
0 |
0.225 |
11 |
|
[NAD]F:507 |
43 |
1 |
818 |
f |
F |
x,y,z |
1_555 |
78 |
32 |
22361 |
548.4 |
-6.9 |
0.531 |
14 |
0 |
0 |
0.225 |
12 |
|
[NAD]B:508 |
43 |
1 |
816 |
f |
B |
x,y,z |
1_555 |
80 |
32 |
22363 |
547.8 |
-6.9 |
0.537 |
14 |
0 |
0 |
0.225 |
13 |
|
[NAD]D:508 |
43 |
1 |
818 |
f |
D |
x,y,z |
1_555 |
80 |
32 |
22360 |
547.5 |
-7.0 |
0.528 |
14 |
0 |
0 |
0.225 |
14 |
|
[NAD]C:508 |
43 |
1 |
818 |
f |
C |
x,y,z |
1_555 |
77 |
31 |
22356 |
547.4 |
-7.0 |
0.524 |
14 |
0 |
0 |
0.225 |
15 |
|
[NAD]A:508 |
44 |
1 |
817 |
f |
A |
x,y,z |
1_555 |
80 |
33 |
22353 |
547.3 |
-7.0 |
0.531 |
14 |
0 |
0 |
0.225 |
| Average: |
548.0 |
-7.0 |
0.530 |
14 |
0 |
0 |
0.225 |
| 4 |
16 |
|
[NAD]A:507 |
37 |
1 |
836 |
◊ |
B |
x,y,z |
1_555 |
57 |
19 |
22363 |
366.7 |
1.5 |
0.847 |
7 |
0 |
0 |
0.021 |
17 |
|
[NAD]D:507 |
36 |
1 |
835 |
◊ |
C |
x,y,z |
1_555 |
56 |
19 |
22356 |
364.9 |
1.6 |
0.850 |
7 |
0 |
0 |
0.021 |
18 |
|
[NAD]C:507 |
36 |
1 |
833 |
◊ |
E |
x,y,z |
1_555 |
56 |
19 |
22360 |
364.9 |
1.5 |
0.848 |
7 |
0 |
0 |
0.021 |
19 |
|
[NAD]E:507 |
37 |
1 |
833 |
◊ |
D |
x,y,z |
1_555 |
54 |
18 |
22360 |
363.8 |
1.6 |
0.850 |
7 |
0 |
0 |
0.021 |
20 |
|
[NAD]B:507 |
36 |
1 |
832 |
◊ |
F |
x,y,z |
1_555 |
56 |
19 |
22361 |
363.6 |
1.4 |
0.844 |
7 |
0 |
0 |
0.021 |
21 |
|
[NAD]F:508 |
35 |
1 |
835 |
◊ |
A |
x,y,z |
1_555 |
54 |
18 |
22353 |
363.5 |
1.5 |
0.846 |
7 |
0 |
0 |
0.021 |
| Average: |
364.6 |
1.5 |
0.848 |
7 |
0 |
0 |
0.021 |
| 5 |
22 |
|
B |
38 |
13 |
22363 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
31 |
9 |
22356 |
330.1 |
-1.5 |
0.375 |
5 |
3 |
0 |
0.000 |
| 6 |
23 |
|
C |
31 |
9 |
22356 |
◊ |
B |
x,y,z |
1_555 |
32 |
9 |
22363 |
324.5 |
0.5 |
0.716 |
4 |
0 |
0 |
0.009 |
24 |
|
F |
31 |
9 |
22361 |
◊ |
D |
x,y,z |
1_555 |
31 |
9 |
22360 |
313.3 |
0.4 |
0.711 |
4 |
0 |
0 |
0.009 |
25 |
|
E |
30 |
8 |
22360 |
◊ |
A |
x,y,z |
1_555 |
30 |
8 |
22353 |
302.7 |
0.1 |
0.676 |
4 |
0 |
0 |
0.009 |
| Average: |
313.5 |
0.3 |
0.701 |
4 |
0 |
0 |
0.009 |
| 7 |
26 |
|
[NAD]C:507 |
26 |
1 |
833 |
cf |
C |
x,y,z |
1_555 |
44 |
13 |
22356 |
300.7 |
-5.0 |
0.483 |
5 |
0 |
0 |
0.124 |
27 |
|
[NAD]F:508 |
25 |
1 |
835 |
cf |
F |
x,y,z |
1_555 |
43 |
13 |
22361 |
299.7 |
-5.1 |
0.471 |
5 |
0 |
0 |
0.124 |
28 |
|
[NAD]D:507 |
26 |
1 |
835 |
cf |
D |
x,y,z |
1_555 |
44 |
13 |
22360 |
298.7 |
-5.0 |
0.482 |
5 |
0 |
0 |
0.124 |
29 |
|
[NAD]B:507 |
26 |
1 |
832 |
cf |
B |
x,y,z |
1_555 |
44 |
13 |
22363 |
297.4 |
-5.0 |
0.492 |
5 |
0 |
0 |
0.124 |
30 |
|
[NAD]A:507 |
26 |
1 |
836 |
cf |
A |
x,y,z |
1_555 |
43 |
13 |
22353 |
296.4 |
-5.0 |
0.471 |
5 |
0 |
0 |
0.124 |
31 |
|
[NAD]E:507 |
27 |
1 |
833 |
cf |
E |
x,y,z |
1_555 |
45 |
13 |
22360 |
295.0 |
-4.9 |
0.495 |
5 |
0 |
0 |
0.124 |
| Average: |
298.0 |
-5.0 |
0.482 |
5 |
0 |
0 |
0.124 |
| 8 |
32 |
|
A |
32 |
12 |
22353 |
◊ |
D |
-x,y-1/2,-z+1 |
2_546 |
22 |
7 |
22360 |
231.3 |
-0.9 |
0.511 |
0 |
1 |
0 |
0.000 |
| 9 |
33 |
|
B |
20 |
5 |
22363 |
◊ |
D |
-x,y-1/2,-z+1 |
2_546 |
19 |
6 |
22360 |
174.6 |
-1.6 |
0.416 |
1 |
0 |
0 |
0.000 |
34 |
|
F |
14 |
5 |
22361 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
17 |
4 |
22356 |
140.5 |
-1.0 |
0.473 |
1 |
0 |
0 |
0.000 |
| Average: |
157.5 |
-1.3 |
0.444 |
1 |
0 |
0 |
0.000 |
| 10 |
35 |
|
E |
23 |
8 |
22360 |
◊ |
A |
x-1,y,z |
1_455 |
15 |
3 |
22353 |
170.2 |
-0.2 |
0.603 |
1 |
0 |
0 |
0.000 |
36 |
|
C |
14 |
3 |
22356 |
◊ |
B |
x-1,y,z |
1_455 |
21 |
8 |
22363 |
157.7 |
-0.1 |
0.601 |
1 |
0 |
0 |
0.000 |
| Average: |
163.9 |
-0.2 |
0.602 |
1 |
0 |
0 |
0.000 |
| 11 |
37 |
|
[AKG]F:506 |
10 |
1 |
291 |
f |
F |
x,y,z |
1_555 |
27 |
16 |
22361 |
158.1 |
1.4 |
0.549 |
6 |
0 |
0 |
0.022 |
38 |
|
[AKG]D:506 |
10 |
1 |
290 |
f |
D |
x,y,z |
1_555 |
26 |
16 |
22360 |
157.8 |
1.4 |
0.546 |
6 |
0 |
0 |
0.022 |
39 |
|
[AKG]C:506 |
10 |
1 |
289 |
f |
C |
x,y,z |
1_555 |
27 |
16 |
22356 |
157.3 |
1.3 |
0.546 |
6 |
0 |
0 |
0.022 |
40 |
|
[AKG]A:506 |
10 |
1 |
289 |
f |
A |
x,y,z |
1_555 |
25 |
16 |
22353 |
157.0 |
1.4 |
0.550 |
6 |
0 |
0 |
0.022 |
41 |
|
[AKG]B:506 |
10 |
1 |
288 |
f |
B |
x,y,z |
1_555 |
25 |
16 |
22363 |
156.9 |
1.4 |
0.551 |
6 |
0 |
0 |
0.022 |
42 |
|
[AKG]E:506 |
10 |
1 |
290 |
f |
E |
x,y,z |
1_555 |
25 |
16 |
22360 |
156.7 |
1.3 |
0.529 |
6 |
0 |
0 |
0.022 |
| Average: |
157.3 |
1.4 |
0.545 |
6 |
0 |
0 |
0.022 |
| 12 |
43 |
|
B |
14 |
5 |
22363 |
◊ |
F |
x,y-1,z |
1_545 |
21 |
8 |
22361 |
139.0 |
-0.6 |
0.495 |
1 |
0 |
0 |
0.000 |
| 13 |
44 |
|
E |
11 |
4 |
22360 |
◊ |
A |
-x,y-1/2,-z+1 |
2_546 |
13 |
3 |
22353 |
115.7 |
2.5 |
0.902 |
2 |
0 |
0 |
0.000 |
| 14 |
45 |
|
E |
12 |
3 |
22360 |
◊ |
C |
x,y-1,z |
1_545 |
12 |
4 |
22356 |
107.9 |
-0.3 |
0.515 |
1 |
0 |
0 |
0.000 |
| 15 |
46 |
|
E |
12 |
7 |
22360 |
◊ |
B |
x-1,y,z |
1_455 |
14 |
8 |
22363 |
91.2 |
-0.4 |
0.556 |
0 |
0 |
0 |
0.000 |
| 16 |
47 |
|
[PO4]F:503 |
5 |
1 |
191 |
cf |
F |
x,y,z |
1_555 |
12 |
8 |
22361 |
89.0 |
-6.0 |
0.668 |
4 |
0 |
0 |
0.133 |
48 |
|
[PO4]E:502 |
5 |
1 |
191 |
cf |
E |
x,y,z |
1_555 |
13 |
8 |
22360 |
89.0 |
-6.0 |
0.676 |
4 |
0 |
0 |
0.133 |
49 |
|
[PO4]A:503 |
5 |
1 |
192 |
cf |
A |
x,y,z |
1_555 |
14 |
8 |
22353 |
88.9 |
-6.1 |
0.676 |
4 |
0 |
0 |
0.133 |
50 |
|
[PO4]C:502 |
5 |
1 |
190 |
cf |
C |
x,y,z |
1_555 |
13 |
8 |
22356 |
88.8 |
-6.0 |
0.676 |
4 |
0 |
0 |
0.133 |
51 |
|
[PO4]B:502 |
5 |
1 |
191 |
cf |
B |
x,y,z |
1_555 |
13 |
8 |
22363 |
88.7 |
-6.0 |
0.674 |
4 |
0 |
0 |
0.133 |
52 |
|
[PO4]D:502 |
5 |
1 |
190 |
cf |
D |
x,y,z |
1_555 |
13 |
8 |
22360 |
88.3 |
-6.0 |
0.677 |
4 |
0 |
0 |
0.133 |
| Average: |
88.8 |
-6.0 |
0.674 |
4 |
0 |
0 |
0.133 |
| 17 |
53 |
|
E |
12 |
3 |
22360 |
◊ |
F |
x-1,y,z |
1_455 |
16 |
6 |
22361 |
84.3 |
0.3 |
0.675 |
1 |
2 |
0 |
0.000 |
54 |
|
D |
17 |
6 |
22360 |
◊ |
B |
x-1,y,z |
1_455 |
12 |
3 |
22363 |
84.1 |
0.4 |
0.696 |
1 |
2 |
0 |
0.000 |
| Average: |
84.2 |
0.3 |
0.686 |
1 |
2 |
0 |
0.000 |
| 18 |
55 |
|
[PO4]E:503 |
4 |
1 |
190 |
f |
E |
x,y,z |
1_555 |
14 |
7 |
22360 |
78.9 |
-5.5 |
0.609 |
1 |
0 |
0 |
0.101 |
56 |
|
[PO4]C:503 |
4 |
1 |
191 |
f |
C |
x,y,z |
1_555 |
14 |
7 |
22356 |
77.9 |
-5.5 |
0.608 |
1 |
0 |
0 |
0.101 |
57 |
|
[PO4]A:502 |
4 |
1 |
192 |
f |
A |
x,y,z |
1_555 |
14 |
7 |
22353 |
77.9 |
-5.4 |
0.607 |
1 |
0 |
0 |
0.101 |
58 |
|
[PO4]D:503 |
4 |
1 |
190 |
f |
D |
x,y,z |
1_555 |
15 |
7 |
22360 |
77.8 |
-5.5 |
0.618 |
1 |
0 |
0 |
0.101 |
59 |
|
[PO4]F:504 |
4 |
1 |
191 |
f |
F |
x,y,z |
1_555 |
15 |
7 |
22361 |
77.6 |
-5.4 |
0.619 |
1 |
0 |
0 |
0.101 |
60 |
|
[PO4]B:503 |
4 |
1 |
191 |
f |
B |
x,y,z |
1_555 |
14 |
7 |
22363 |
77.4 |
-5.4 |
0.613 |
1 |
0 |
0 |
0.101 |
| Average: |
77.9 |
-5.4 |
0.613 |
1 |
0 |
0 |
0.101 |
| 19 |
61 |
|
[PO4]C:505 |
5 |
1 |
191 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
22356 |
63.9 |
-1.4 |
0.986 |
1 |
0 |
0 |
0.032 |
62 |
|
[PO4]A:504 |
5 |
1 |
190 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
22353 |
63.3 |
-1.4 |
0.986 |
1 |
0 |
0 |
0.032 |
63 |
|
[PO4]D:504 |
5 |
1 |
190 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
22360 |
63.3 |
-1.5 |
0.985 |
1 |
0 |
0 |
0.032 |
64 |
|
[PO4]F:502 |
5 |
1 |
190 |
f |
F |
x,y,z |
1_555 |
6 |
3 |
22361 |
63.2 |
-1.4 |
0.985 |
1 |
0 |
0 |
0.032 |
65 |
|
[PO4]E:504 |
5 |
1 |
190 |
f |
E |
x,y,z |
1_555 |
6 |
3 |
22360 |
63.0 |
-1.5 |
0.985 |
1 |
0 |
0 |
0.032 |
66 |
|
[PO4]B:505 |
5 |
1 |
189 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
22363 |
62.6 |
-1.4 |
0.985 |
1 |
0 |
0 |
0.032 |
| Average: |
63.2 |
-1.4 |
0.985 |
1 |
0 |
0 |
0.032 |
| 20 |
67 |
|
[NAD]E:508 |
8 |
1 |
817 |
f |
[AKG]E:506 |
x,y,z |
1_555 |
6 |
1 |
290 |
54.6 |
0.1 |
0.489 |
0 |
0 |
0 |
0.000 |
68 |
|
[NAD]A:508 |
9 |
1 |
817 |
f |
[AKG]A:506 |
x,y,z |
1_555 |
6 |
1 |
289 |
54.5 |
0.1 |
0.512 |
0 |
0 |
0 |
0.000 |
69 |
|
[NAD]F:507 |
9 |
1 |
818 |
f |
[AKG]F:506 |
x,y,z |
1_555 |
6 |
1 |
291 |
54.5 |
0.1 |
0.514 |
0 |
0 |
0 |
0.000 |
70 |
|
[NAD]C:508 |
9 |
1 |
818 |
f |
[AKG]C:506 |
x,y,z |
1_555 |
6 |
1 |
289 |
54.4 |
0.1 |
0.513 |
0 |
0 |
0 |
0.000 |
71 |
|
[NAD]B:508 |
8 |
1 |
816 |
f |
[AKG]B:506 |
x,y,z |
1_555 |
6 |
1 |
288 |
54.3 |
0.1 |
0.501 |
0 |
0 |
0 |
0.000 |
72 |
|
[NAD]D:508 |
9 |
1 |
818 |
f |
[AKG]D:506 |
x,y,z |
1_555 |
6 |
1 |
290 |
53.8 |
0.1 |
0.535 |
0 |
0 |
0 |
0.000 |
| Average: |
54.4 |
0.1 |
0.511 |
0 |
0 |
0 |
0.000 |
| 21 |
73 |
|
D |
6 |
2 |
22360 |
◊ |
F |
x-1,y,z |
1_455 |
5 |
3 |
22361 |
43.1 |
-1.9 |
0.099 |
0 |
0 |
0 |
0.000 |
| 22 |
74 |
|
[PO4]E:505 |
5 |
1 |
192 |
f |
E |
x,y,z |
1_555 |
8 |
5 |
22360 |
41.1 |
-2.6 |
0.683 |
0 |
0 |
0 |
0.045 |
75 |
|
[PO4]C:504 |
5 |
1 |
193 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
22356 |
41.0 |
-2.6 |
0.689 |
0 |
0 |
0 |
0.045 |
76 |
|
[PO4]D:505 |
5 |
1 |
193 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
22360 |
40.9 |
-2.6 |
0.708 |
0 |
0 |
0 |
0.045 |
77 |
|
[PO4]A:505 |
5 |
1 |
193 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
22353 |
40.9 |
-2.6 |
0.708 |
0 |
0 |
0 |
0.045 |
78 |
|
[PO4]B:504 |
5 |
1 |
192 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
22363 |
40.8 |
-2.6 |
0.711 |
0 |
0 |
0 |
0.045 |
79 |
|
[PO4]F:505 |
5 |
1 |
193 |
f |
F |
x,y,z |
1_555 |
10 |
5 |
22361 |
40.6 |
-2.6 |
0.710 |
0 |
0 |
0 |
0.045 |
| Average: |
40.9 |
-2.6 |
0.701 |
0 |
0 |
0 |
0.045 |
| 23 |
80 |
|
C |
5 |
1 |
22356 |
◊ |
F |
-x,y-1/2,-z |
2_545 |
5 |
1 |
22361 |
40.6 |
0.8 |
0.824 |
0 |
0 |
0 |
0.000 |
| 24 |
81 |
|
[PO4]A:503 |
4 |
1 |
192 |
f |
[PO4]A:502 |
x,y,z |
1_555 |
4 |
1 |
192 |
40.1 |
-3.8 |
0.973 |
0 |
0 |
0 |
0.065 |
82 |
|
[PO4]C:503 |
4 |
1 |
191 |
f |
[PO4]C:502 |
x,y,z |
1_555 |
4 |
1 |
190 |
39.9 |
-3.8 |
0.973 |
0 |
0 |
0 |
0.065 |
83 |
|
[PO4]D:503 |
4 |
1 |
190 |
f |
[PO4]D:502 |
x,y,z |
1_555 |
4 |
1 |
190 |
39.6 |
-3.8 |
0.973 |
0 |
0 |
0 |
0.065 |
84 |
|
[PO4]E:503 |
4 |
1 |
190 |
f |
[PO4]E:502 |
x,y,z |
1_555 |
4 |
1 |
191 |
39.6 |
-3.8 |
0.973 |
0 |
0 |
0 |
0.065 |
85 |
|
[PO4]F:504 |
4 |
1 |
191 |
f |
[PO4]F:503 |
x,y,z |
1_555 |
4 |
1 |
191 |
39.6 |
-3.8 |
0.973 |
0 |
0 |
0 |
0.065 |
86 |
|
[PO4]B:503 |
4 |
1 |
191 |
f |
[PO4]B:502 |
x,y,z |
1_555 |
4 |
1 |
191 |
39.5 |
-3.7 |
0.973 |
0 |
0 |
0 |
0.065 |
| Average: |
39.7 |
-3.8 |
0.973 |
0 |
0 |
0 |
0.065 |
| 25 |
87 |
|
E |
4 |
1 |
22360 |
◊ |
D |
x,y-1,z |
1_545 |
4 |
2 |
22360 |
30.6 |
0.6 |
0.592 |
0 |
0 |
0 |
0.000 |
| 26 |
88 |
|
[PO4]C:504 |
4 |
1 |
193 |
f |
[PO4]C:503 |
x,y,z |
1_555 |
3 |
1 |
191 |
29.6 |
-2.7 |
0.995 |
0 |
0 |
0 |
0.046 |
89 |
|
[PO4]F:505 |
4 |
1 |
193 |
f |
[PO4]F:504 |
x,y,z |
1_555 |
3 |
1 |
191 |
29.5 |
-2.7 |
0.995 |
0 |
0 |
0 |
0.046 |
90 |
|
[PO4]B:504 |
4 |
1 |
192 |
f |
[PO4]B:503 |
x,y,z |
1_555 |
3 |
1 |
191 |
29.1 |
-2.6 |
0.995 |
0 |
0 |
0 |
0.046 |
91 |
|
[PO4]D:505 |
4 |
1 |
193 |
f |
[PO4]D:503 |
x,y,z |
1_555 |
3 |
1 |
190 |
29.0 |
-2.6 |
0.995 |
0 |
0 |
0 |
0.046 |
92 |
|
[PO4]E:505 |
4 |
1 |
192 |
f |
[PO4]E:503 |
x,y,z |
1_555 |
3 |
1 |
190 |
28.9 |
-2.6 |
0.995 |
0 |
0 |
0 |
0.046 |
93 |
|
[PO4]A:505 |
4 |
1 |
193 |
f |
[PO4]A:502 |
x,y,z |
1_555 |
3 |
1 |
192 |
28.9 |
-2.6 |
0.995 |
0 |
0 |
0 |
0.046 |
| Average: |
29.2 |
-2.6 |
0.995 |
0 |
0 |
0 |
0.046 |
| 27 |
94 |
|
C |
3 |
2 |
22356 |
◊ |
A |
x-1,y,z |
1_455 |
3 |
2 |
22353 |
29.2 |
0.9 |
0.885 |
0 |
0 |
0 |
0.000 |
| 28 |
95 |
|
[PO4]D:505 |
3 |
1 |
193 |
f |
[PO4]D:502 |
x,y,z |
1_555 |
3 |
1 |
190 |
28.6 |
-2.7 |
0.992 |
0 |
0 |
0 |
0.046 |
96 |
|
[PO4]F:505 |
3 |
1 |
193 |
f |
[PO4]F:503 |
x,y,z |
1_555 |
3 |
1 |
191 |
28.6 |
-2.8 |
0.992 |
0 |
0 |
0 |
0.046 |
97 |
|
[PO4]A:505 |
3 |
1 |
193 |
f |
[PO4]A:503 |
x,y,z |
1_555 |
3 |
1 |
192 |
28.6 |
-2.7 |
0.992 |
0 |
0 |
0 |
0.046 |
98 |
|
[PO4]B:504 |
3 |
1 |
192 |
f |
[PO4]B:502 |
x,y,z |
1_555 |
3 |
1 |
191 |
28.2 |
-2.7 |
0.992 |
0 |
0 |
0 |
0.046 |
99 |
|
[PO4]E:505 |
3 |
1 |
192 |
f |
[PO4]E:502 |
x,y,z |
1_555 |
3 |
1 |
191 |
28.1 |
-2.7 |
0.992 |
0 |
0 |
0 |
0.046 |
100 |
|
[PO4]C:504 |
3 |
1 |
193 |
f |
[PO4]C:502 |
x,y,z |
1_555 |
3 |
1 |
190 |
27.8 |
-2.7 |
0.992 |
0 |
0 |
0 |
0.046 |
| Average: |
28.3 |
-2.7 |
0.992 |
0 |
0 |
0 |
0.046 |
| 29 |
101 |
|
[PO4]A:505 |
3 |
1 |
193 |
f |
[PO4]A:504 |
x,y,z |
1_555 |
3 |
1 |
190 |
17.0 |
-1.7 |
0.992 |
0 |
0 |
0 |
0.028 |
102 |
|
[PO4]D:505 |
3 |
1 |
193 |
f |
[PO4]D:504 |
x,y,z |
1_555 |
3 |
1 |
190 |
16.6 |
-1.6 |
0.992 |
0 |
0 |
0 |
0.028 |
103 |
|
[PO4]C:505 |
3 |
1 |
191 |
f |
[PO4]C:504 |
x,y,z |
1_555 |
3 |
1 |
193 |
16.6 |
-1.6 |
0.992 |
0 |
0 |
0 |
0.028 |
104 |
|
[PO4]F:505 |
3 |
1 |
193 |
f |
[PO4]F:502 |
x,y,z |
1_555 |
3 |
1 |
190 |
16.6 |
-1.6 |
0.992 |
0 |
0 |
0 |
0.028 |
105 |
|
[PO4]E:505 |
3 |
1 |
192 |
f |
[PO4]E:504 |
x,y,z |
1_555 |
3 |
1 |
190 |
16.4 |
-1.6 |
0.992 |
0 |
0 |
0 |
0.028 |
106 |
|
[PO4]B:505 |
2 |
1 |
189 |
f |
[PO4]B:504 |
x,y,z |
1_555 |
3 |
1 |
192 |
16.4 |
-1.6 |
0.976 |
0 |
0 |
0 |
0.028 |
| Average: |
16.6 |
-1.6 |
0.989 |
0 |
0 |
0 |
0.028 |
| 30 |
107 |
|
E |
3 |
1 |
22360 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
1 |
1 |
22356 |
16.7 |
0.3 |
0.804 |
0 |
0 |
0 |
0.000 |
|