## |
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 |
|
[A6G]E:8 |
19 |
1 |
493 |
cf |
[A6C]E:9 |
x,y,z |
1_555 |
16 |
1 |
454 |
133.7 |
1.2 |
0.712 |
1 |
0 |
0 |
0.000 |
2 |
|
[A6G]C:8 |
17 |
1 |
503 |
cf |
[A6C]C:9 |
x,y,z |
1_555 |
16 |
1 |
463 |
129.5 |
2.0 |
0.738 |
1 |
0 |
0 |
0.000 |
Average: |
131.6 |
1.6 |
0.725 |
1 |
0 |
0 |
0.000 |
2 |
3 |
|
[A6U]E:4 |
16 |
1 |
439 |
cf |
[A6G]E:3 |
x,y,z |
1_555 |
19 |
1 |
496 |
130.9 |
0.7 |
0.709 |
0 |
0 |
0 |
0.000 |
4 |
|
[A6U]A:4 |
15 |
1 |
440 |
cf |
[A6G]A:3 |
x,y,z |
1_555 |
18 |
1 |
499 |
128.8 |
1.5 |
0.728 |
0 |
0 |
0 |
0.000 |
5 |
|
[A6U]C:4 |
14 |
1 |
424 |
cf |
[A6G]C:3 |
x,y,z |
1_555 |
18 |
1 |
490 |
125.5 |
1.0 |
0.661 |
0 |
0 |
0 |
0.000 |
Average: |
128.4 |
1.0 |
0.699 |
0 |
0 |
0 |
0.000 |
3 |
6 |
|
[A6A]C:6 |
18 |
1 |
480 |
cf |
[A6A]C:5 |
x,y,z |
1_555 |
18 |
1 |
479 |
128.1 |
1.7 |
0.638 |
0 |
0 |
0 |
0.000 |
7 |
|
[A6A]E:6 |
17 |
1 |
479 |
cf |
[A6A]E:5 |
x,y,z |
1_555 |
17 |
1 |
483 |
127.1 |
1.3 |
0.621 |
0 |
0 |
0 |
0.000 |
8 |
|
[A6A]A:6 |
17 |
1 |
480 |
cf |
[A6A]A:5 |
x,y,z |
1_555 |
18 |
1 |
477 |
124.3 |
1.4 |
0.622 |
0 |
0 |
0 |
0.000 |
Average: |
126.5 |
1.5 |
0.627 |
0 |
0 |
0 |
0.000 |
4 |
9 |
|
[A6A]A:6 |
18 |
1 |
480 |
cf |
[A6U]A:7 |
x,y,z |
1_555 |
16 |
1 |
444 |
127.0 |
1.3 |
0.694 |
0 |
0 |
0 |
0.000 |
10 |
|
[A6A]C:6 |
19 |
1 |
480 |
cf |
[A6U]C:7 |
x,y,z |
1_555 |
16 |
1 |
445 |
123.3 |
1.6 |
0.692 |
1 |
0 |
0 |
0.000 |
11 |
|
[A6A]E:6 |
18 |
1 |
479 |
cf |
[A6U]E:7 |
x,y,z |
1_555 |
15 |
1 |
447 |
122.8 |
1.7 |
0.712 |
1 |
0 |
0 |
0.000 |
Average: |
124.4 |
1.5 |
0.699 |
1 |
0 |
0 |
0.000 |
5 |
12 |
|
[A6G]A:8 |
18 |
1 |
489 |
c |
[A6C]A:9 |
x,y,z |
1_555 |
16 |
1 |
447 |
125.2 |
1.4 |
0.724 |
0 |
0 |
0 |
0.000 |
6 |
13 |
|
[A6A]C:5 |
16 |
1 |
479 |
cf |
[A6U]C:4 |
x,y,z |
1_555 |
17 |
1 |
424 |
120.1 |
-0.3 |
0.576 |
1 |
0 |
0 |
0.000 |
14 |
|
[A6A]A:5 |
16 |
1 |
477 |
cf |
[A6U]A:4 |
x,y,z |
1_555 |
16 |
1 |
440 |
115.2 |
0.4 |
0.637 |
0 |
0 |
0 |
0.000 |
Average: |
117.7 |
0.1 |
0.606 |
1 |
0 |
0 |
0.000 |
7 |
15 |
|
[A6C]C:9 |
17 |
1 |
463 |
cf |
[A6C]C:10 |
x,y,z |
1_555 |
15 |
1 |
449 |
117.4 |
0.5 |
0.702 |
0 |
0 |
0 |
0.000 |
16 |
|
[A6C]E:2 |
14 |
1 |
449 |
cf |
[A6C]E:1 |
x,y,z |
1_555 |
12 |
1 |
406 |
111.4 |
0.9 |
0.560 |
0 |
0 |
0 |
0.000 |
17 |
|
[A6C]E:1 |
12 |
1 |
406 |
f |
[A6C]C:10 |
x,y,z |
1_555 |
12 |
1 |
449 |
90.5 |
0.6 |
0.584 |
0 |
0 |
0 |
0.000 |
18 |
|
[A6C]E:10 |
12 |
1 |
450 |
f |
[A6C]A:1 |
-x+1/2,-y,z-1/2 |
2_554 |
11 |
1 |
405 |
86.4 |
0.5 |
0.581 |
0 |
0 |
0 |
0.000 |
19 |
|
[A6C]C:1 |
12 |
1 |
402 |
f |
[A6C]A:10 |
x,y,z |
1_555 |
11 |
1 |
447 |
86.0 |
1.3 |
0.621 |
0 |
0 |
0 |
0.000 |
Average: |
98.4 |
0.8 |
0.610 |
0 |
0 |
0 |
0.000 |
8 |
20 |
|
[A6C]E:9 |
16 |
1 |
454 |
cf |
[A6C]E:10 |
x,y,z |
1_555 |
14 |
1 |
450 |
116.6 |
0.7 |
0.711 |
0 |
0 |
0 |
0.000 |
21 |
|
[A6C]A:9 |
15 |
1 |
447 |
cf |
[A6C]A:10 |
x,y,z |
1_555 |
14 |
1 |
447 |
116.0 |
0.7 |
0.699 |
0 |
0 |
0 |
0.000 |
22 |
|
[A6C]C:2 |
13 |
1 |
442 |
cf |
[A6C]C:1 |
x,y,z |
1_555 |
12 |
1 |
402 |
113.0 |
0.2 |
0.499 |
0 |
0 |
0 |
0.000 |
23 |
|
[A6C]A:2 |
12 |
1 |
446 |
cf |
[A6C]A:1 |
x,y,z |
1_555 |
12 |
1 |
405 |
109.8 |
1.2 |
0.586 |
0 |
0 |
0 |
0.000 |
Average: |
113.8 |
0.7 |
0.624 |
0 |
0 |
0 |
0.000 |
9 |
24 |
|
[A6G]A:3 |
15 |
1 |
499 |
cf |
[A6C]A:2 |
x,y,z |
1_555 |
17 |
1 |
446 |
115.8 |
0.1 |
0.646 |
0 |
0 |
0 |
0.000 |
25 |
|
[A6G]E:3 |
15 |
1 |
496 |
cf |
[A6C]E:2 |
x,y,z |
1_555 |
16 |
1 |
449 |
112.2 |
0.3 |
0.655 |
0 |
0 |
0 |
0.000 |
26 |
|
[A6G]C:3 |
12 |
1 |
490 |
cf |
[A6C]C:2 |
x,y,z |
1_555 |
14 |
1 |
442 |
102.1 |
1.1 |
0.673 |
0 |
0 |
0 |
0.000 |
Average: |
110.0 |
0.5 |
0.658 |
0 |
0 |
0 |
0.000 |
10 |
27 |
|
[A6G]C:3 |
12 |
1 |
490 |
◊ |
D |
x,y,z |
1_555 |
14 |
3 |
2451 |
114.8 |
2.3 |
0.827 |
4 |
0 |
0 |
0.000 |
28 |
|
[A6G]A:3 |
13 |
1 |
499 |
◊ |
B |
x,y,z |
1_555 |
14 |
3 |
2461 |
113.9 |
2.1 |
0.821 |
3 |
0 |
0 |
0.000 |
29 |
|
[A6G]E:3 |
13 |
1 |
496 |
◊ |
F |
x,y,z |
1_555 |
14 |
3 |
2460 |
112.9 |
2.1 |
0.832 |
4 |
0 |
0 |
0.000 |
Average: |
113.9 |
2.1 |
0.827 |
4 |
0 |
0 |
0.000 |
11 |
30 |
|
[A6A]E:5 |
15 |
1 |
483 |
cf |
[A6U]E:4 |
x,y,z |
1_555 |
15 |
1 |
439 |
114.6 |
0.4 |
0.669 |
1 |
0 |
0 |
0.000 |
12 |
31 |
|
[A6U]A:7 |
14 |
1 |
444 |
cf |
[A6G]A:8 |
x,y,z |
1_555 |
14 |
1 |
489 |
108.9 |
-0.0 |
0.661 |
0 |
0 |
0 |
0.000 |
32 |
|
[A6U]E:7 |
17 |
1 |
447 |
cf |
[A6G]E:8 |
x,y,z |
1_555 |
15 |
1 |
493 |
108.3 |
0.3 |
0.679 |
0 |
0 |
0 |
0.000 |
33 |
|
[A6U]C:7 |
15 |
1 |
445 |
cf |
[A6G]C:8 |
x,y,z |
1_555 |
14 |
1 |
503 |
106.5 |
0.1 |
0.647 |
1 |
0 |
0 |
0.000 |
Average: |
107.9 |
0.1 |
0.662 |
0 |
0 |
0 |
0.000 |
13 |
34 |
|
[A6G]C:8 |
13 |
1 |
503 |
◊ |
D |
x,y,z |
1_555 |
14 |
3 |
2451 |
104.0 |
2.2 |
0.831 |
3 |
0 |
0 |
0.000 |
35 |
|
[A6G]E:8 |
13 |
1 |
493 |
◊ |
F |
x,y,z |
1_555 |
13 |
3 |
2460 |
98.0 |
2.1 |
0.826 |
3 |
0 |
0 |
0.000 |
36 |
|
[A6G]A:8 |
13 |
1 |
489 |
◊ |
B |
x,y,z |
1_555 |
13 |
3 |
2461 |
95.6 |
2.2 |
0.831 |
3 |
0 |
0 |
0.000 |
Average: |
99.2 |
2.2 |
0.829 |
3 |
0 |
0 |
0.000 |
14 |
37 |
|
F |
17 |
1 |
2460 |
◊ |
D |
x,y,z |
1_555 |
17 |
1 |
2451 |
103.5 |
2.2 |
0.922 |
0 |
0 |
0 |
0.000 |
15 |
38 |
|
D |
14 |
1 |
2451 |
◊ |
B |
x,y,z |
1_555 |
15 |
1 |
2461 |
102.3 |
1.6 |
0.874 |
0 |
0 |
0 |
0.000 |
16 |
39 |
|
[A6A]E:5 |
12 |
1 |
483 |
◊ |
F |
x,y,z |
1_555 |
13 |
3 |
2460 |
94.4 |
2.0 |
0.800 |
1 |
0 |
0 |
0.000 |
40 |
|
[A6A]A:5 |
12 |
1 |
477 |
◊ |
B |
x,y,z |
1_555 |
14 |
3 |
2461 |
89.9 |
2.0 |
0.785 |
1 |
0 |
0 |
0.000 |
41 |
|
[A6A]C:5 |
11 |
1 |
479 |
◊ |
D |
x,y,z |
1_555 |
13 |
3 |
2451 |
87.1 |
2.0 |
0.797 |
1 |
0 |
0 |
0.000 |
Average: |
90.4 |
2.0 |
0.794 |
1 |
0 |
0 |
0.000 |
17 |
42 |
|
F |
14 |
1 |
2460 |
◊ |
B |
-x+1/2,-y,z-1/2 |
2_554 |
14 |
1 |
2461 |
93.7 |
2.4 |
0.904 |
0 |
0 |
0 |
0.000 |
18 |
43 |
|
[A6C]A:10 |
10 |
1 |
447 |
◊ |
B |
x,y,z |
1_555 |
10 |
2 |
2461 |
91.0 |
0.7 |
0.734 |
4 |
0 |
0 |
0.000 |
19 |
44 |
|
[A6C]E:2 |
10 |
1 |
449 |
◊ |
F |
x,y,z |
1_555 |
12 |
3 |
2460 |
90.5 |
1.0 |
0.789 |
4 |
0 |
0 |
0.000 |
45 |
|
[A6C]A:2 |
9 |
1 |
446 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
2461 |
90.2 |
1.0 |
0.760 |
4 |
0 |
0 |
0.000 |
Average: |
90.4 |
1.0 |
0.775 |
4 |
0 |
0 |
0.000 |
20 |
46 |
|
[A6C]E:10 |
10 |
1 |
450 |
◊ |
F |
x,y,z |
1_555 |
10 |
2 |
2460 |
89.2 |
0.9 |
0.769 |
4 |
0 |
0 |
0.000 |
47 |
|
[A6C]C:10 |
10 |
1 |
449 |
◊ |
D |
x,y,z |
1_555 |
11 |
2 |
2451 |
85.8 |
0.7 |
0.759 |
4 |
0 |
0 |
0.000 |
Average: |
87.5 |
0.8 |
0.764 |
4 |
0 |
0 |
0.000 |
21 |
48 |
|
[A6C]C:2 |
10 |
1 |
442 |
◊ |
D |
x,y,z |
1_555 |
10 |
2 |
2451 |
86.1 |
1.0 |
0.765 |
4 |
0 |
0 |
0.000 |
22 |
49 |
|
F |
10 |
3 |
2460 |
◊ |
[A6G]A:8 |
x-1/2,-y+1/2,-z |
4_455 |
8 |
1 |
489 |
84.8 |
-0.8 |
0.607 |
0 |
0 |
0 |
0.000 |
50 |
|
[A6G]C:8 |
8 |
1 |
503 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
9 |
3 |
2451 |
76.4 |
-1.2 |
0.553 |
0 |
0 |
0 |
0.000 |
Average: |
80.6 |
-1.0 |
0.580 |
0 |
0 |
0 |
0.000 |
23 |
51 |
|
[A6A]C:6 |
7 |
1 |
480 |
◊ |
D |
x,y,z |
1_555 |
12 |
3 |
2451 |
82.7 |
0.7 |
0.715 |
1 |
0 |
0 |
0.000 |
52 |
|
[A6A]A:6 |
7 |
1 |
480 |
◊ |
B |
x,y,z |
1_555 |
13 |
3 |
2461 |
82.1 |
0.3 |
0.680 |
2 |
0 |
0 |
0.000 |
53 |
|
[A6A]E:6 |
7 |
1 |
479 |
◊ |
F |
x,y,z |
1_555 |
12 |
3 |
2460 |
80.3 |
-0.1 |
0.663 |
1 |
0 |
0 |
0.000 |
Average: |
81.7 |
0.3 |
0.686 |
1 |
0 |
0 |
0.000 |
24 |
54 |
|
[A6A]E:6 |
8 |
1 |
479 |
◊ |
B |
x-1/2,-y-1/2,-z |
4_445 |
9 |
3 |
2461 |
76.5 |
-0.7 |
0.569 |
0 |
0 |
0 |
0.000 |
25 |
55 |
|
[A6C]C:9 |
7 |
1 |
463 |
◊ |
D |
x,y,z |
1_555 |
10 |
4 |
2451 |
76.3 |
0.0 |
0.686 |
3 |
0 |
0 |
0.000 |
26 |
56 |
|
[A6C]E:9 |
6 |
1 |
454 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
2460 |
74.1 |
-0.0 |
0.670 |
3 |
0 |
0 |
0.000 |
57 |
|
[A6C]A:9 |
5 |
1 |
447 |
◊ |
B |
x,y,z |
1_555 |
9 |
3 |
2461 |
70.3 |
-0.1 |
0.657 |
3 |
0 |
0 |
0.000 |
Average: |
72.2 |
-0.0 |
0.663 |
3 |
0 |
0 |
0.000 |
27 |
58 |
|
D |
8 |
2 |
2451 |
◊ |
[A6C]C:10 |
x-1/2,-y+1/2,-z |
4_455 |
8 |
1 |
449 |
72.4 |
-0.3 |
0.659 |
0 |
0 |
0 |
0.000 |
28 |
59 |
|
F |
8 |
3 |
2460 |
◊ |
[A6C]C:2 |
x-1/2,-y-1/2,-z |
4_445 |
7 |
1 |
442 |
72.2 |
-1.0 |
0.595 |
0 |
0 |
0 |
0.000 |
29 |
60 |
|
[A6U]E:7 |
8 |
1 |
447 |
◊ |
F |
x,y,z |
1_555 |
7 |
2 |
2460 |
69.7 |
0.3 |
0.711 |
1 |
0 |
0 |
0.000 |
61 |
|
[A6U]A:7 |
9 |
1 |
444 |
◊ |
B |
x,y,z |
1_555 |
9 |
2 |
2461 |
68.8 |
0.5 |
0.735 |
1 |
0 |
0 |
0.000 |
62 |
|
[A6U]C:7 |
6 |
1 |
445 |
◊ |
D |
x,y,z |
1_555 |
9 |
2 |
2451 |
66.0 |
0.2 |
0.703 |
1 |
0 |
0 |
0.000 |
Average: |
68.2 |
0.3 |
0.716 |
1 |
0 |
0 |
0.000 |
30 |
63 |
|
[A6C]E:1 |
10 |
1 |
406 |
◊ |
D |
x,y,z |
1_555 |
11 |
2 |
2451 |
68.8 |
1.7 |
0.698 |
0 |
0 |
0 |
0.000 |
64 |
|
F |
9 |
1 |
2460 |
◊ |
[A6C]A:1 |
-x+1/2,-y,z-1/2 |
2_554 |
10 |
1 |
405 |
66.3 |
1.6 |
0.706 |
0 |
0 |
0 |
0.000 |
Average: |
67.6 |
1.6 |
0.702 |
0 |
0 |
0 |
0.000 |
31 |
65 |
|
[A6C]E:10 |
8 |
1 |
450 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
9 |
3 |
2461 |
67.6 |
-0.2 |
0.653 |
0 |
0 |
0 |
0.000 |
32 |
66 |
|
[A6C]C:1 |
10 |
1 |
402 |
◊ |
B |
x,y,z |
1_555 |
9 |
1 |
2461 |
65.3 |
1.6 |
0.673 |
0 |
0 |
0 |
0.000 |
33 |
67 |
|
D |
8 |
2 |
2451 |
◊ |
[A6U]E:4 |
x-1/2,-y-1/2,-z |
4_445 |
6 |
1 |
439 |
63.2 |
-1.5 |
0.552 |
0 |
0 |
0 |
0.000 |
68 |
|
[A6U]C:4 |
8 |
1 |
424 |
◊ |
F |
x-1/2,-y-1/2,-z |
4_445 |
8 |
2 |
2460 |
51.7 |
-0.8 |
0.593 |
0 |
0 |
0 |
0.000 |
Average: |
57.5 |
-1.2 |
0.572 |
0 |
0 |
0 |
0.000 |
34 |
69 |
|
[A6U]A:4 |
6 |
1 |
440 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
2461 |
63.0 |
0.4 |
0.681 |
2 |
0 |
0 |
0.000 |
70 |
|
[A6U]C:4 |
5 |
1 |
424 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
2451 |
62.6 |
0.5 |
0.680 |
1 |
0 |
0 |
0.000 |
71 |
|
[A6U]E:4 |
5 |
1 |
439 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
2460 |
62.1 |
0.5 |
0.734 |
1 |
0 |
0 |
0.000 |
Average: |
62.6 |
0.4 |
0.698 |
1 |
0 |
0 |
0.000 |
35 |
72 |
|
[PO4]C:11 |
4 |
1 |
176 |
cf |
[A6C]C:10 |
x,y,z |
1_555 |
13 |
1 |
449 |
62.7 |
-1.3 |
0.790 |
0 |
0 |
0 |
0.000 |
36 |
73 |
|
[A6C]E:1 |
4 |
1 |
406 |
◊ |
F |
x,y,z |
1_555 |
5 |
2 |
2460 |
60.5 |
-0.2 |
0.553 |
3 |
0 |
0 |
0.000 |
37 |
74 |
|
[PO4]A:11 |
4 |
1 |
176 |
cf |
[A6C]A:10 |
x,y,z |
1_555 |
11 |
1 |
447 |
60.5 |
-1.1 |
0.762 |
0 |
0 |
0 |
0.000 |
38 |
75 |
|
[PO4]E:11 |
4 |
1 |
176 |
cf |
[A6C]E:10 |
x,y,z |
1_555 |
11 |
1 |
450 |
58.5 |
-0.9 |
0.769 |
0 |
0 |
0 |
0.000 |
39 |
76 |
|
[A6U]E:7 |
5 |
1 |
447 |
◊ |
B |
-x-1/2,-y,z-1/2 |
2_454 |
5 |
1 |
2461 |
57.6 |
-1.4 |
0.477 |
0 |
0 |
0 |
0.000 |
40 |
77 |
|
[A6A]A:6 |
6 |
1 |
480 |
◊ |
F |
x-1/2,-y+1/2,-z |
4_455 |
6 |
2 |
2460 |
56.3 |
-1.4 |
0.486 |
0 |
0 |
0 |
0.000 |
41 |
78 |
|
[PO4]A:11 |
4 |
1 |
176 |
f |
[A6C]C:1 |
x,y,z |
1_555 |
6 |
1 |
402 |
55.3 |
-2.1 |
0.665 |
0 |
0 |
0 |
0.000 |
42 |
79 |
|
[A6C]A:1 |
4 |
1 |
405 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
2461 |
54.7 |
-0.3 |
0.518 |
3 |
0 |
0 |
0.000 |
80 |
|
[A6C]C:1 |
4 |
1 |
402 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
2451 |
53.9 |
-0.3 |
0.538 |
3 |
0 |
0 |
0.000 |
Average: |
54.3 |
-0.3 |
0.528 |
3 |
0 |
0 |
0.000 |
43 |
81 |
|
D |
8 |
3 |
2451 |
◊ |
[A6C]A:10 |
x-1,y,z |
1_455 |
7 |
1 |
447 |
52.2 |
-0.7 |
0.602 |
0 |
0 |
0 |
0.000 |
44 |
82 |
|
[A6U]C:7 |
4 |
1 |
445 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
6 |
2 |
2451 |
49.3 |
-2.6 |
0.351 |
0 |
0 |
0 |
0.000 |
83 |
|
F |
6 |
2 |
2460 |
◊ |
[A6U]A:7 |
x-1/2,-y+1/2,-z |
4_455 |
4 |
1 |
444 |
43.4 |
-2.4 |
0.388 |
0 |
0 |
0 |
0.000 |
Average: |
46.4 |
-2.5 |
0.369 |
0 |
0 |
0 |
0.000 |
45 |
84 |
|
[PO4]E:11 |
4 |
1 |
176 |
f |
[A6C]A:1 |
-x+1/2,-y,z-1/2 |
2_554 |
6 |
1 |
405 |
47.5 |
-1.7 |
0.762 |
0 |
0 |
0 |
0.000 |
46 |
85 |
|
[PO4]C:11 |
3 |
1 |
176 |
f |
[A6C]E:1 |
x,y,z |
1_555 |
6 |
1 |
406 |
46.9 |
-1.1 |
0.755 |
0 |
0 |
0 |
0.000 |
47 |
86 |
|
[A6C]A:1 |
6 |
1 |
405 |
◊ |
[A6A]A:5 |
-x,y-1/2,-z+1/2 |
3_545 |
4 |
1 |
477 |
45.3 |
-1.9 |
0.279 |
0 |
0 |
0 |
0.000 |
48 |
87 |
|
[A6G]C:3 |
4 |
1 |
490 |
◊ |
[A6G]E:3 |
x-1/2,-y-1/2,-z |
4_445 |
5 |
1 |
496 |
45.1 |
-1.8 |
0.343 |
0 |
0 |
0 |
0.000 |
49 |
88 |
|
[A6C]E:9 |
5 |
1 |
454 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
7 |
3 |
2461 |
44.5 |
-2.7 |
0.360 |
0 |
0 |
0 |
0.000 |
50 |
89 |
|
[A6G]E:8 |
6 |
1 |
493 |
◊ |
B |
-x-1/2,-y,z-1/2 |
2_454 |
7 |
2 |
2461 |
43.7 |
-0.5 |
0.572 |
0 |
0 |
0 |
0.000 |
51 |
90 |
|
[A6A]E:5 |
3 |
1 |
483 |
◊ |
B |
x-1/2,-y-1/2,-z |
4_445 |
6 |
2 |
2461 |
39.8 |
-2.6 |
0.304 |
0 |
0 |
0 |
0.000 |
52 |
91 |
|
F |
6 |
2 |
2460 |
◊ |
[A6C]C:1 |
x-1/2,-y-1/2,-z |
4_445 |
4 |
1 |
402 |
38.8 |
-2.6 |
0.240 |
0 |
0 |
0 |
0.000 |
53 |
92 |
|
D |
5 |
2 |
2451 |
◊ |
[A6C]A:9 |
x-1,y,z |
1_455 |
6 |
1 |
447 |
38.6 |
-2.4 |
0.385 |
0 |
0 |
0 |
0.000 |
54 |
93 |
|
D |
6 |
2 |
2451 |
◊ |
[A6C]C:9 |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
463 |
36.6 |
-2.5 |
0.318 |
0 |
0 |
0 |
0.000 |
55 |
94 |
|
D |
5 |
2 |
2451 |
◊ |
[A6A]E:5 |
x-1/2,-y-1/2,-z |
4_445 |
3 |
1 |
483 |
33.7 |
-0.6 |
0.475 |
0 |
0 |
0 |
0.000 |
56 |
95 |
|
[A6A]C:6 |
5 |
1 |
480 |
◊ |
D |
x-1,y,z |
1_455 |
5 |
2 |
2451 |
30.0 |
0.9 |
0.667 |
0 |
0 |
0 |
0.000 |
57 |
96 |
|
[A6C]A:2 |
4 |
1 |
446 |
◊ |
B |
-x,y-1/2,-z+1/2 |
3_545 |
6 |
2 |
2461 |
28.5 |
-0.9 |
0.534 |
0 |
0 |
0 |
0.000 |
58 |
97 |
|
[A6U]A:7 |
3 |
1 |
444 |
◊ |
F |
x-1/2,-y+1/2,-z |
4_455 |
4 |
2 |
2460 |
24.4 |
-0.3 |
0.559 |
0 |
0 |
0 |
0.000 |
59 |
98 |
|
[A6A]C:5 |
2 |
1 |
479 |
◊ |
F |
x-1/2,-y-1/2,-z |
4_445 |
4 |
1 |
2460 |
16.6 |
-0.5 |
0.455 |
0 |
0 |
0 |
0.000 |
60 |
99 |
|
[A6A]C:5 |
2 |
1 |
479 |
◊ |
D |
x-1,y,z |
1_455 |
2 |
1 |
2451 |
15.0 |
-1.5 |
0.318 |
0 |
0 |
0 |
0.000 |
61 |
100 |
|
[A6A]A:5 |
2 |
1 |
477 |
◊ |
F |
x-1/2,-y+1/2,-z |
4_455 |
5 |
2 |
2460 |
14.6 |
-0.5 |
0.450 |
0 |
0 |
0 |
0.000 |
62 |
101 |
|
[PO4]A:11 |
2 |
1 |
176 |
f |
[A6C]C:2 |
x,y,z |
1_555 |
2 |
1 |
442 |
12.2 |
-1.3 |
0.547 |
0 |
0 |
0 |
0.000 |
63 |
102 |
|
[A6U]A:4 |
3 |
1 |
440 |
f |
B |
x-1,y,z |
1_455 |
2 |
2 |
2461 |
10.2 |
-0.8 |
0.436 |
0 |
0 |
0 |
0.000 |
64 |
103 |
|
F |
2 |
2 |
2460 |
◊ |
[A6C]A:9 |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
447 |
10.1 |
-0.7 |
0.392 |
0 |
0 |
0 |
0.000 |
65 |
104 |
|
[A6U]C:7 |
2 |
1 |
445 |
◊ |
[A6G]C:8 |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
503 |
9.6 |
-0.3 |
0.412 |
0 |
0 |
0 |
0.000 |
105 |
|
[A6G]E:8 |
1 |
1 |
493 |
◊ |
[A6U]A:7 |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
444 |
8.7 |
-0.2 |
0.424 |
0 |
0 |
0 |
0.000 |
Average: |
9.2 |
-0.2 |
0.418 |
0 |
0 |
0 |
0.000 |
66 |
106 |
|
[A6U]E:7 |
2 |
1 |
447 |
◊ |
B |
x-1/2,-y-1/2,-z |
4_445 |
1 |
1 |
2461 |
9.2 |
-0.6 |
0.320 |
0 |
0 |
0 |
0.000 |
67 |
107 |
|
[A6U]C:7 |
1 |
1 |
445 |
◊ |
[A6C]C:9 |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
463 |
9.2 |
-0.3 |
0.286 |
0 |
0 |
0 |
0.000 |
108 |
|
[A6C]E:9 |
1 |
1 |
454 |
◊ |
[A6U]A:7 |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
444 |
7.5 |
-0.2 |
0.356 |
0 |
0 |
0 |
0.000 |
Average: |
8.4 |
-0.3 |
0.321 |
0 |
0 |
0 |
0.000 |
68 |
109 |
|
[A6G]A:3 |
2 |
1 |
499 |
◊ |
B |
-x,y-1/2,-z+1/2 |
3_545 |
2 |
1 |
2461 |
8.6 |
-0.1 |
0.460 |
0 |
0 |
0 |
0.000 |
69 |
110 |
|
[A6C]A:1 |
2 |
1 |
405 |
◊ |
[A6U]A:4 |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
440 |
8.5 |
-0.5 |
0.343 |
0 |
0 |
0 |
0.000 |
70 |
111 |
|
[A6G]E:8 |
1 |
1 |
493 |
◊ |
[A6A]A:6 |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
480 |
8.3 |
-0.9 |
0.218 |
0 |
0 |
0 |
0.000 |
71 |
112 |
|
B |
1 |
1 |
2461 |
x |
B |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
2461 |
7.9 |
-0.8 |
0.219 |
0 |
0 |
0 |
0.000 |
72 |
113 |
|
[A6C]E:9 |
1 |
1 |
454 |
◊ |
[A6G]A:3 |
-x-1/2,-y,z-1/2 |
2_454 |
2 |
1 |
499 |
7.8 |
-0.5 |
0.296 |
0 |
0 |
0 |
0.000 |
73 |
114 |
|
[PO4]C:11 |
2 |
1 |
176 |
f |
[A6C]E:2 |
x,y,z |
1_555 |
1 |
1 |
449 |
7.7 |
-0.8 |
0.472 |
0 |
0 |
0 |
0.000 |
74 |
115 |
|
D |
1 |
1 |
2451 |
◊ |
[PO4]C:11 |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
176 |
7.0 |
-0.2 |
0.460 |
0 |
0 |
0 |
0.000 |
75 |
116 |
|
[PO4]E:11 |
2 |
1 |
176 |
f |
[A6C]A:2 |
-x+1/2,-y,z-1/2 |
2_554 |
2 |
1 |
446 |
6.4 |
-0.6 |
0.594 |
0 |
0 |
0 |
0.000 |
76 |
117 |
|
D |
3 |
2 |
2451 |
◊ |
[A6G]E:3 |
x-1/2,-y-1/2,-z |
4_445 |
2 |
1 |
496 |
5.6 |
-0.3 |
0.440 |
0 |
0 |
0 |
0.000 |
118 |
|
[A6G]C:3 |
2 |
1 |
490 |
◊ |
F |
x-1/2,-y-1/2,-z |
4_445 |
2 |
2 |
2460 |
5.4 |
-0.3 |
0.396 |
0 |
0 |
0 |
0.000 |
Average: |
5.5 |
-0.3 |
0.418 |
0 |
0 |
0 |
0.000 |
77 |
119 |
|
[A6C]A:10 |
1 |
1 |
447 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
2451 |
4.7 |
-0.3 |
0.311 |
0 |
0 |
0 |
0.000 |
78 |
120 |
|
[A6C]E:9 |
1 |
1 |
454 |
◊ |
[A6C]A:2 |
-x-1/2,-y,z-1/2 |
2_454 |
1 |
1 |
446 |
4.3 |
-0.5 |
0.261 |
0 |
0 |
0 |
0.000 |
79 |
121 |
|
[A6C]A:2 |
1 |
1 |
446 |
◊ |
[A6A]A:6 |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
480 |
4.1 |
-0.1 |
0.279 |
0 |
0 |
0 |
0.000 |
80 |
122 |
|
[A6A]C:5 |
2 |
1 |
479 |
f |
[A6G]C:3 |
x,y,z |
1_555 |
1 |
1 |
490 |
3.8 |
-0.2 |
0.310 |
0 |
0 |
0 |
0.000 |
81 |
123 |
|
[A6C]E:9 |
1 |
1 |
454 |
◊ |
[A6A]A:6 |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
480 |
3.4 |
-0.0 |
0.379 |
0 |
0 |
0 |
0.000 |
82 |
124 |
|
[A6A]E:5 |
1 |
1 |
483 |
◊ |
[A6C]C:1 |
x-1/2,-y-1/2,-z |
4_445 |
1 |
1 |
402 |
3.0 |
-0.1 |
0.319 |
0 |
0 |
0 |
0.000 |
83 |
125 |
|
[PO4]E:11 |
1 |
1 |
176 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
2461 |
2.4 |
-0.1 |
0.453 |
0 |
0 |
0 |
0.000 |
84 |
126 |
|
F |
1 |
1 |
2460 |
◊ |
[A6C]E:2 |
x-1,y,z |
1_455 |
1 |
1 |
449 |
2.3 |
-0.1 |
0.357 |
0 |
0 |
0 |
0.000 |
85 |
127 |
|
[A6G]C:3 |
1 |
1 |
490 |
◊ |
[A6C]E:2 |
x-1/2,-y-1/2,-z |
4_445 |
1 |
1 |
449 |
1.4 |
-0.0 |
0.334 |
0 |
0 |
0 |
0.000 |
86 |
128 |
|
[A6A]E:6 |
1 |
1 |
479 |
◊ |
B |
-x-1/2,-y,z-1/2 |
2_454 |
1 |
1 |
2461 |
1.0 |
-0.1 |
0.313 |
0 |
0 |
0 |
0.000 |
87 |
129 |
|
[A6U]C:4 |
1 |
1 |
424 |
◊ |
[A6G]E:3 |
x-1/2,-y-1/2,-z |
4_445 |
1 |
1 |
496 |
0.2 |
0.0 |
0.408 |
0 |
0 |
0 |
0.000 |
|