| ## |
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 |
|
K |
343 |
81 |
13644 |
◊ |
J |
x,y,z |
1_555 |
351 |
82 |
13517 |
3567.6 |
-38.5 |
0.019 |
42 |
29 |
0 |
0.000 |
2 |
|
M |
351 |
83 |
13723 |
◊ |
L |
x,y,z |
1_555 |
347 |
83 |
13395 |
3562.7 |
-34.8 |
0.029 |
37 |
37 |
0 |
0.000 |
3 |
|
P |
344 |
82 |
13268 |
◊ |
I |
x,y,z |
1_555 |
338 |
83 |
13329 |
3534.5 |
-33.0 |
0.040 |
51 |
35 |
0 |
0.000 |
4 |
|
G |
351 |
83 |
13650 |
◊ |
F |
x,y,z |
1_555 |
346 |
83 |
13501 |
3533.5 |
-36.8 |
0.023 |
41 |
34 |
0 |
0.000 |
5 |
|
O |
345 |
83 |
13191 |
◊ |
N |
x,y,z |
1_555 |
345 |
81 |
13658 |
3523.4 |
-34.1 |
0.029 |
47 |
36 |
0 |
0.000 |
6 |
|
C |
344 |
82 |
13520 |
◊ |
B |
x,y,z |
1_555 |
343 |
84 |
13378 |
3505.7 |
-37.2 |
0.018 |
46 |
32 |
0 |
0.000 |
7 |
|
H |
340 |
83 |
13444 |
◊ |
A |
x,y,z |
1_555 |
339 |
81 |
13468 |
3484.8 |
-38.0 |
0.013 |
45 |
36 |
0 |
0.000 |
8 |
|
E |
339 |
82 |
13237 |
◊ |
D |
x,y,z |
1_555 |
344 |
81 |
13547 |
3467.9 |
-36.5 |
0.024 |
46 |
33 |
0 |
0.000 |
| Average: |
3522.5 |
-36.1 |
0.024 |
44 |
34 |
0 |
0.000 |
| 2 |
9 |
|
J |
77 |
20 |
13517 |
◊ |
I |
x,y,z |
1_555 |
78 |
21 |
13329 |
792.8 |
3.4 |
0.833 |
18 |
10 |
0 |
0.000 |
10 |
|
L |
77 |
19 |
13395 |
◊ |
K |
x,y,z |
1_555 |
75 |
21 |
13644 |
779.0 |
4.0 |
0.846 |
18 |
10 |
0 |
0.000 |
11 |
|
B |
79 |
20 |
13378 |
◊ |
A |
x,y,z |
1_555 |
76 |
20 |
13468 |
774.6 |
3.2 |
0.801 |
16 |
12 |
0 |
0.000 |
12 |
|
D |
79 |
20 |
13547 |
◊ |
C |
x,y,z |
1_555 |
75 |
20 |
13520 |
768.4 |
3.8 |
0.841 |
18 |
9 |
0 |
0.000 |
13 |
|
N |
75 |
19 |
13658 |
◊ |
M |
x,y,z |
1_555 |
75 |
20 |
13723 |
767.4 |
3.6 |
0.807 |
20 |
11 |
0 |
0.000 |
14 |
|
F |
76 |
19 |
13501 |
◊ |
E |
x,y,z |
1_555 |
75 |
19 |
13237 |
765.7 |
3.5 |
0.823 |
19 |
10 |
0 |
0.000 |
15 |
|
H |
78 |
19 |
13444 |
◊ |
G |
x,y,z |
1_555 |
74 |
19 |
13650 |
761.9 |
4.1 |
0.839 |
18 |
10 |
0 |
0.000 |
16 |
|
P |
78 |
19 |
13268 |
◊ |
O |
x,y,z |
1_555 |
77 |
19 |
13191 |
755.0 |
3.5 |
0.814 |
19 |
9 |
0 |
0.000 |
| Average: |
770.6 |
3.7 |
0.826 |
18 |
10 |
0 |
0.000 |
| 3 |
17 |
|
B |
49 |
10 |
13378 |
◊ |
A |
-x+1,y-1/2,-z-1/2 |
3_644 |
49 |
14 |
13468 |
453.6 |
-0.8 |
0.554 |
5 |
1 |
0 |
0.000 |
| 4 |
18 |
|
I |
47 |
15 |
13329 |
◊ |
P |
x-1/2,-y-1/2,-z |
4_445 |
54 |
14 |
13268 |
438.9 |
-1.3 |
0.532 |
5 |
0 |
0 |
0.000 |
| 5 |
19 |
|
M |
40 |
11 |
13723 |
◊ |
N |
x-1/2,-y+1/2,-z |
4_455 |
47 |
13 |
13658 |
401.3 |
-1.7 |
0.393 |
3 |
2 |
0 |
0.000 |
| 6 |
20 |
|
N |
41 |
9 |
13658 |
◊ |
G |
x,y,z |
1_555 |
46 |
15 |
13650 |
393.3 |
-4.5 |
0.196 |
1 |
1 |
0 |
0.000 |
| 7 |
21 |
|
C |
38 |
13 |
13520 |
◊ |
J |
-x+1/2,-y,z-1/2 |
2_554 |
43 |
13 |
13517 |
384.2 |
-5.1 |
0.163 |
2 |
2 |
0 |
0.000 |
| 8 |
22 |
|
D |
31 |
12 |
13547 |
◊ |
G |
-x,y-1/2,-z-1/2 |
3_544 |
38 |
13 |
13650 |
300.6 |
-0.6 |
0.571 |
4 |
0 |
0 |
0.000 |
| 9 |
23 |
|
D |
32 |
12 |
13547 |
◊ |
A |
-x+1,y-1/2,-z-1/2 |
3_644 |
30 |
10 |
13468 |
265.9 |
0.3 |
0.648 |
2 |
4 |
0 |
0.000 |
| 10 |
24 |
|
M |
31 |
9 |
13723 |
◊ |
L |
x-1/2,-y+1/2,-z |
4_455 |
31 |
9 |
13395 |
265.2 |
1.7 |
0.724 |
2 |
1 |
0 |
0.000 |
| 11 |
25 |
|
P |
23 |
9 |
13268 |
◊ |
N |
x,y,z |
1_555 |
21 |
6 |
13658 |
222.0 |
3.0 |
0.741 |
4 |
6 |
0 |
0.000 |
26 |
|
M |
17 |
6 |
13723 |
◊ |
K |
x,y,z |
1_555 |
23 |
9 |
13644 |
220.2 |
4.0 |
0.835 |
3 |
6 |
0 |
0.000 |
27 |
|
L |
25 |
9 |
13395 |
◊ |
J |
x,y,z |
1_555 |
17 |
6 |
13517 |
219.0 |
2.5 |
0.556 |
3 |
6 |
0 |
0.000 |
28 |
|
G |
21 |
7 |
13650 |
◊ |
A |
x,y,z |
1_555 |
17 |
6 |
13468 |
209.0 |
4.4 |
0.883 |
2 |
4 |
0 |
0.000 |
29 |
|
O |
21 |
9 |
13191 |
◊ |
I |
x,y,z |
1_555 |
17 |
5 |
13329 |
208.2 |
3.0 |
0.830 |
2 |
4 |
0 |
0.000 |
30 |
|
H |
23 |
9 |
13444 |
◊ |
F |
x,y,z |
1_555 |
16 |
5 |
13501 |
204.7 |
3.6 |
0.802 |
3 |
4 |
0 |
0.000 |
31 |
|
P |
16 |
5 |
13268 |
◊ |
J |
x,y,z |
1_555 |
23 |
9 |
13517 |
204.6 |
4.1 |
0.877 |
4 |
5 |
0 |
0.000 |
32 |
|
G |
18 |
5 |
13650 |
◊ |
E |
x,y,z |
1_555 |
22 |
8 |
13237 |
203.8 |
3.3 |
0.855 |
2 |
4 |
0 |
0.000 |
33 |
|
F |
21 |
8 |
13501 |
◊ |
D |
x,y,z |
1_555 |
18 |
6 |
13547 |
203.4 |
3.6 |
0.787 |
4 |
4 |
0 |
0.000 |
34 |
|
C |
15 |
5 |
13520 |
◊ |
A |
x,y,z |
1_555 |
21 |
8 |
13468 |
198.0 |
3.2 |
0.776 |
4 |
5 |
0 |
0.000 |
35 |
|
O |
16 |
5 |
13191 |
◊ |
M |
x,y,z |
1_555 |
22 |
8 |
13723 |
195.7 |
2.3 |
0.765 |
3 |
4 |
0 |
0.000 |
36 |
|
H |
15 |
5 |
13444 |
◊ |
B |
x,y,z |
1_555 |
24 |
9 |
13378 |
191.1 |
3.4 |
0.795 |
1 |
4 |
0 |
0.000 |
37 |
|
K |
15 |
5 |
13644 |
◊ |
I |
x,y,z |
1_555 |
19 |
8 |
13329 |
172.9 |
4.4 |
0.902 |
2 |
3 |
0 |
0.000 |
38 |
|
E |
15 |
6 |
13237 |
◊ |
C |
x,y,z |
1_555 |
15 |
6 |
13520 |
163.3 |
3.5 |
0.888 |
3 |
5 |
0 |
0.000 |
39 |
|
N |
16 |
7 |
13658 |
◊ |
L |
x,y,z |
1_555 |
15 |
5 |
13395 |
157.9 |
4.2 |
0.920 |
2 |
2 |
0 |
0.000 |
40 |
|
D |
15 |
6 |
13547 |
◊ |
B |
x,y,z |
1_555 |
13 |
6 |
13378 |
137.2 |
3.1 |
0.888 |
2 |
3 |
0 |
0.000 |
| Average: |
194.4 |
3.5 |
0.819 |
3 |
4 |
0 |
0.000 |
| 12 |
41 |
|
N |
25 |
8 |
13658 |
◊ |
F |
x,y,z |
1_555 |
21 |
5 |
13501 |
218.1 |
0.9 |
0.625 |
2 |
2 |
0 |
0.000 |
| 13 |
42 |
|
D |
23 |
9 |
13547 |
◊ |
A |
-x,y-1/2,-z-1/2 |
3_544 |
18 |
5 |
13468 |
210.1 |
0.3 |
0.631 |
2 |
2 |
0 |
0.000 |
| 14 |
43 |
|
D |
17 |
6 |
13547 |
◊ |
E |
-x,y-1/2,-z-1/2 |
3_544 |
16 |
6 |
13237 |
171.6 |
-1.6 |
0.373 |
0 |
0 |
0 |
0.000 |
| 15 |
44 |
|
O |
18 |
7 |
13191 |
◊ |
I |
x-1/2,-y-1/2,-z |
4_445 |
16 |
6 |
13329 |
168.8 |
0.8 |
0.696 |
1 |
0 |
0 |
0.000 |
| 16 |
45 |
|
E |
17 |
4 |
13237 |
◊ |
A |
-x,y-1/2,-z-1/2 |
3_544 |
18 |
7 |
13468 |
156.3 |
-0.5 |
0.510 |
1 |
0 |
0 |
0.000 |
| 17 |
46 |
|
C |
17 |
5 |
13520 |
◊ |
K |
-x+1/2,-y,z-1/2 |
2_554 |
17 |
5 |
13644 |
150.3 |
0.1 |
0.527 |
1 |
0 |
0 |
0.000 |
| 18 |
47 |
|
K |
15 |
5 |
13644 |
◊ |
P |
x-1/2,-y-1/2,-z |
4_445 |
17 |
6 |
13268 |
144.9 |
-0.2 |
0.554 |
0 |
0 |
0 |
0.000 |
| 19 |
48 |
|
[BA]B:401 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
26 |
11 |
13378 |
140.4 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.100 |
49 |
|
[BA]G:401 |
1 |
1 |
216 |
f |
G |
x,y,z |
1_555 |
22 |
10 |
13650 |
138.4 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.100 |
50 |
|
[BA]D:401 |
1 |
1 |
216 |
f |
D |
x,y,z |
1_555 |
26 |
11 |
13547 |
138.1 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.100 |
51 |
|
[BA]I:401 |
1 |
1 |
216 |
f |
I |
x,y,z |
1_555 |
26 |
10 |
13329 |
137.9 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.100 |
52 |
|
[BA]F:401 |
1 |
1 |
216 |
f |
F |
x,y,z |
1_555 |
23 |
10 |
13501 |
137.8 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.100 |
53 |
|
[BA]C:401 |
1 |
1 |
216 |
f |
C |
x,y,z |
1_555 |
26 |
11 |
13520 |
137.3 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.100 |
54 |
|
[BA]E:401 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
25 |
10 |
13237 |
137.2 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.100 |
55 |
|
[BA]J:401 |
1 |
1 |
216 |
f |
J |
x,y,z |
1_555 |
26 |
10 |
13517 |
137.2 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.100 |
56 |
|
[BA]L:401 |
1 |
1 |
216 |
f |
L |
x,y,z |
1_555 |
22 |
10 |
13395 |
136.8 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.100 |
57 |
|
[BA]K:401 |
1 |
1 |
216 |
f |
K |
x,y,z |
1_555 |
23 |
10 |
13644 |
135.5 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.100 |
58 |
|
[BA]A:401 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
24 |
10 |
13468 |
135.1 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.100 |
59 |
|
[BA]H:401 |
1 |
1 |
216 |
f |
H |
x,y,z |
1_555 |
23 |
10 |
13444 |
135.0 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.100 |
60 |
|
[BA]P:401 |
1 |
1 |
216 |
f |
P |
x,y,z |
1_555 |
22 |
10 |
13268 |
133.8 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.100 |
61 |
|
[BA]O:401 |
1 |
1 |
216 |
f |
O |
x,y,z |
1_555 |
22 |
10 |
13191 |
133.5 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.100 |
62 |
|
[BA]M:401 |
1 |
1 |
216 |
f |
M |
x,y,z |
1_555 |
22 |
10 |
13723 |
132.6 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.100 |
63 |
|
[BA]N:401 |
1 |
1 |
216 |
f |
N |
x,y,z |
1_555 |
22 |
10 |
13658 |
132.1 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.100 |
| Average: |
136.2 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.100 |
| 20 |
64 |
|
O |
14 |
3 |
13191 |
◊ |
F |
x,y,z |
1_555 |
16 |
6 |
13501 |
131.1 |
0.6 |
0.671 |
1 |
3 |
0 |
0.000 |
| 21 |
65 |
|
D |
9 |
2 |
13547 |
◊ |
C |
-x,y-1/2,-z-1/2 |
3_544 |
14 |
5 |
13520 |
117.6 |
-0.2 |
0.330 |
1 |
0 |
0 |
0.000 |
| 22 |
66 |
|
D |
14 |
3 |
13547 |
◊ |
H |
-x+1,y-1/2,-z-1/2 |
3_644 |
12 |
5 |
13444 |
113.3 |
1.9 |
0.829 |
2 |
4 |
0 |
0.000 |
| 23 |
67 |
|
[BA]E:403 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
16 |
6 |
13237 |
103.1 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.031 |
| 24 |
68 |
|
B |
13 |
4 |
13378 |
◊ |
K |
-x+1/2,-y,z-1/2 |
2_554 |
10 |
4 |
13644 |
97.0 |
0.8 |
0.706 |
2 |
4 |
0 |
0.000 |
| 25 |
69 |
|
[BA]F:403 |
1 |
1 |
216 |
f |
F |
x,y,z |
1_555 |
12 |
4 |
13501 |
78.0 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.029 |
70 |
|
[BA]M:403 |
1 |
1 |
216 |
f |
M |
x,y,z |
1_555 |
13 |
4 |
13723 |
73.2 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.029 |
71 |
|
[BA]K:403 |
1 |
1 |
216 |
f |
J |
x,y,z |
1_555 |
13 |
5 |
13517 |
72.8 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.029 |
72 |
|
[BA]P:403 |
1 |
1 |
216 |
f |
I |
x,y,z |
1_555 |
12 |
4 |
13329 |
68.1 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.029 |
73 |
|
[BA]N:403 |
1 |
1 |
216 |
f |
O |
x,y,z |
1_555 |
13 |
4 |
13191 |
65.0 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.029 |
74 |
|
[BA]A:405 |
1 |
1 |
216 |
f |
H |
x,y,z |
1_555 |
14 |
5 |
13444 |
64.7 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.029 |
75 |
|
[BA]D:404 |
1 |
1 |
216 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
13547 |
64.0 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.029 |
76 |
|
[BA]A:403 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
13468 |
62.2 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.029 |
77 |
|
[BA]B:403 |
1 |
1 |
216 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
13520 |
55.2 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.029 |
78 |
|
[BA]D:405 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
11 |
4 |
13237 |
48.0 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.029 |
| Average: |
65.1 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.029 |
| 26 |
79 |
|
[BA]M:404 |
1 |
1 |
216 |
◊ |
L |
x,y,z |
1_555 |
12 |
4 |
13395 |
77.3 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.000 |
80 |
|
[BA]L:402 |
1 |
1 |
216 |
◊ |
M |
x,y,z |
1_555 |
5 |
4 |
13723 |
62.4 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.000 |
81 |
|
[BA]J:402 |
1 |
1 |
216 |
◊ |
K |
x,y,z |
1_555 |
9 |
3 |
13644 |
62.4 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.000 |
82 |
|
[BA]N:402 |
1 |
1 |
216 |
◊ |
O |
x,y,z |
1_555 |
8 |
3 |
13191 |
57.2 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.000 |
83 |
|
[BA]C:403 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
13378 |
57.1 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.000 |
84 |
|
[BA]K:404 |
1 |
1 |
216 |
◊ |
J |
x,y,z |
1_555 |
9 |
3 |
13517 |
52.4 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.000 |
85 |
|
[BA]F:402 |
1 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
4 |
3 |
13650 |
49.1 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.000 |
86 |
|
[BA]E:404 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
13547 |
46.2 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.000 |
87 |
|
[BA]G:404 |
1 |
1 |
216 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
13501 |
46.0 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.000 |
88 |
|
[BA]H:402 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
13468 |
45.9 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.000 |
89 |
|
[BA]D:403 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
8 |
3 |
13237 |
35.8 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.000 |
90 |
|
[BA]I:403 |
1 |
1 |
216 |
◊ |
P |
x,y,z |
1_555 |
4 |
3 |
13268 |
33.6 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.000 |
91 |
|
[BA]O:403 |
1 |
1 |
216 |
◊ |
N |
x,y,z |
1_555 |
6 |
3 |
13658 |
33.4 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.000 |
92 |
|
[BA]A:404 |
1 |
1 |
216 |
◊ |
H |
x,y,z |
1_555 |
7 |
2 |
13444 |
30.2 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
49.2 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 27 |
93 |
|
[BA]M:404 |
1 |
1 |
216 |
f |
M |
x,y,z |
1_555 |
14 |
5 |
13723 |
77.2 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.000 |
94 |
|
[BA]L:402 |
1 |
1 |
216 |
f |
L |
x,y,z |
1_555 |
12 |
4 |
13395 |
76.5 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.000 |
95 |
|
[BA]N:402 |
1 |
1 |
216 |
f |
N |
x,y,z |
1_555 |
12 |
4 |
13658 |
74.2 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.000 |
96 |
|
[BA]J:402 |
1 |
1 |
216 |
f |
J |
x,y,z |
1_555 |
12 |
5 |
13517 |
71.9 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.000 |
97 |
|
[BA]C:403 |
1 |
1 |
216 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
13520 |
71.2 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.000 |
98 |
|
[BA]O:403 |
1 |
1 |
216 |
f |
O |
x,y,z |
1_555 |
11 |
5 |
13191 |
70.6 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.000 |
99 |
|
[BA]E:404 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
12 |
5 |
13237 |
69.6 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.000 |
100 |
|
[BA]G:404 |
1 |
1 |
216 |
f |
G |
x,y,z |
1_555 |
14 |
5 |
13650 |
69.5 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.000 |
101 |
|
[BA]B:404 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
9 |
2 |
13378 |
69.5 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.000 |
102 |
|
[BA]P:402 |
1 |
1 |
216 |
f |
P |
x,y,z |
1_555 |
8 |
3 |
13268 |
68.7 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.000 |
103 |
|
[BA]F:402 |
1 |
1 |
216 |
f |
F |
x,y,z |
1_555 |
13 |
5 |
13501 |
66.6 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.000 |
104 |
|
[BA]H:402 |
1 |
1 |
216 |
f |
H |
x,y,z |
1_555 |
13 |
5 |
13444 |
65.5 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.000 |
105 |
|
[BA]I:403 |
1 |
1 |
216 |
f |
I |
x,y,z |
1_555 |
7 |
3 |
13329 |
65.0 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.000 |
106 |
|
[BA]D:403 |
1 |
1 |
216 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
13547 |
63.0 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.000 |
107 |
|
[BA]A:404 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
13468 |
61.8 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.000 |
108 |
|
[BA]K:404 |
1 |
1 |
216 |
f |
K |
x,y,z |
1_555 |
11 |
5 |
13644 |
60.9 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
68.9 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 28 |
109 |
|
[BA]P:402 |
1 |
1 |
216 |
◊ |
I |
x,y,z |
1_555 |
8 |
2 |
13329 |
69.3 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.000 |
| 29 |
110 |
|
[BA]F:404 |
1 |
1 |
216 |
f |
F |
x,y,z |
1_555 |
11 |
4 |
13501 |
68.3 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.023 |
111 |
|
[BA]E:406 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
9 |
3 |
13237 |
61.2 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.023 |
112 |
|
[BA]B:402 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
13378 |
60.3 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.023 |
113 |
|
[BA]G:403 |
1 |
1 |
216 |
f |
G |
x,y,z |
1_555 |
10 |
5 |
13650 |
37.8 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.023 |
| Average: |
56.9 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.023 |
| 30 |
114 |
|
I |
11 |
4 |
13329 |
x |
I |
x-1/2,-y-1/2,-z |
4_445 |
7 |
3 |
13329 |
67.1 |
0.8 |
0.741 |
1 |
3 |
0 |
0.000 |
| 31 |
115 |
|
[BA]D:402 |
1 |
1 |
216 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
13547 |
65.4 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.020 |
| 32 |
116 |
|
L |
5 |
2 |
13395 |
◊ |
N |
x-1/2,-y+1/2,-z |
4_455 |
9 |
4 |
13658 |
64.5 |
1.2 |
0.713 |
0 |
0 |
0 |
0.000 |
| 33 |
117 |
|
[BA]E:405 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
6 |
2 |
13237 |
61.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.000 |
118 |
|
[BA]G:403 |
1 |
1 |
216 |
◊ |
N |
x,y,z |
1_555 |
8 |
5 |
13658 |
46.4 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
54.0 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.000 |
| 34 |
119 |
|
[BA]D:402 |
1 |
1 |
216 |
◊ |
H |
-x+1,y-1/2,-z-1/2 |
3_644 |
7 |
3 |
13444 |
61.1 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.000 |
120 |
|
[BA]D:402 |
1 |
1 |
216 |
◊ |
A |
-x+1,y-1/2,-z-1/2 |
3_644 |
4 |
3 |
13468 |
55.4 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
58.2 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.000 |
| 35 |
121 |
|
M |
10 |
4 |
13723 |
◊ |
I |
x-1/2,-y-1/2,-z |
4_445 |
14 |
4 |
13329 |
59.7 |
0.4 |
0.661 |
0 |
0 |
0 |
0.000 |
| 36 |
122 |
|
H |
4 |
2 |
13444 |
◊ |
A |
-x+1,y-1/2,-z-1/2 |
3_644 |
6 |
2 |
13468 |
48.6 |
0.9 |
0.749 |
0 |
0 |
0 |
0.000 |
| 37 |
123 |
|
[BA]B:404 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
13520 |
45.9 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.000 |
| 38 |
124 |
|
[BA]G:402 |
1 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
8 |
3 |
13650 |
44.6 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.000 |
125 |
|
[BA]O:402 |
1 |
1 |
216 |
◊ |
O |
x,y,z |
1_555 |
8 |
3 |
13191 |
42.4 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.000 |
126 |
|
[BA]K:402 |
1 |
1 |
216 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
13395 |
41.9 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.000 |
127 |
|
[BA]M:402 |
1 |
1 |
216 |
◊ |
N |
x,y,z |
1_555 |
5 |
3 |
13658 |
39.0 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.000 |
128 |
|
[BA]E:402 |
1 |
1 |
216 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
13501 |
38.5 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.000 |
129 |
|
[BA]M:402 |
1 |
1 |
216 |
◊ |
M |
x,y,z |
1_555 |
7 |
3 |
13723 |
38.5 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.000 |
130 |
|
[BA]K:402 |
1 |
1 |
216 |
◊ |
K |
x,y,z |
1_555 |
8 |
3 |
13644 |
38.2 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.000 |
131 |
|
[BA]A:402 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
13378 |
38.2 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.000 |
132 |
|
[BA]I:402 |
1 |
1 |
216 |
◊ |
J |
x,y,z |
1_555 |
4 |
3 |
13517 |
37.9 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.000 |
133 |
|
[BA]A:402 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
13468 |
35.2 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.000 |
134 |
|
[BA]G:402 |
1 |
1 |
216 |
◊ |
H |
x,y,z |
1_555 |
5 |
3 |
13444 |
34.5 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.000 |
135 |
|
[BA]C:402 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
13520 |
34.0 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.000 |
136 |
|
[BA]E:402 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
5 |
3 |
13237 |
32.8 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.000 |
137 |
|
[BA]C:402 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
13547 |
30.9 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.000 |
138 |
|
[BA]O:402 |
1 |
1 |
216 |
◊ |
P |
x,y,z |
1_555 |
6 |
3 |
13268 |
28.3 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.000 |
139 |
|
[BA]I:402 |
1 |
1 |
216 |
◊ |
I |
x,y,z |
1_555 |
6 |
3 |
13329 |
24.8 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
36.2 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 39 |
140 |
|
[BA]E:405 |
1 |
1 |
216 |
f |
A |
-x,y-1/2,-z-1/2 |
3_544 |
5 |
3 |
13468 |
40.2 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.016 |
| 40 |
141 |
|
[BA]E:405 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
13547 |
39.3 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.000 |
| 41 |
142 |
|
[BA]K:403 |
1 |
1 |
216 |
◊ |
K |
x,y,z |
1_555 |
4 |
2 |
13644 |
38.6 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.000 |
143 |
|
[BA]M:403 |
1 |
1 |
216 |
◊ |
L |
x,y,z |
1_555 |
5 |
2 |
13395 |
35.9 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.000 |
144 |
|
[BA]P:403 |
1 |
1 |
216 |
◊ |
P |
x,y,z |
1_555 |
6 |
1 |
13268 |
34.2 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.000 |
145 |
|
[BA]F:403 |
1 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
5 |
1 |
13650 |
32.7 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.000 |
146 |
|
[BA]N:403 |
1 |
1 |
216 |
◊ |
N |
x,y,z |
1_555 |
4 |
1 |
13658 |
32.2 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.000 |
147 |
|
[BA]D:404 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
4 |
1 |
13237 |
31.8 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.000 |
148 |
|
[BA]A:405 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
4 |
1 |
13468 |
30.7 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.000 |
149 |
|
[BA]A:403 |
1 |
1 |
216 |
◊ |
H |
x,y,z |
1_555 |
4 |
1 |
13444 |
29.9 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.000 |
150 |
|
[BA]B:403 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
13378 |
28.4 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.000 |
151 |
|
[BA]D:405 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
4 |
1 |
13547 |
25.6 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
32.0 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| 42 |
152 |
|
K |
6 |
3 |
13644 |
◊ |
I |
x-1/2,-y-1/2,-z |
4_445 |
4 |
3 |
13329 |
34.7 |
0.5 |
0.706 |
0 |
0 |
0 |
0.000 |
| 43 |
153 |
|
[BA]E:406 |
1 |
1 |
216 |
◊ |
[BA]E:405 |
x,y,z |
1_555 |
1 |
1 |
216 |
16.0 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| 44 |
154 |
|
[BA]E:401 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
13547 |
15.2 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.000 |
155 |
|
[BA]C:401 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
13378 |
11.4 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.000 |
156 |
|
[BA]O:401 |
1 |
1 |
216 |
◊ |
N |
x,y,z |
1_555 |
1 |
1 |
13658 |
11.0 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.000 |
157 |
|
[BA]H:401 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
13468 |
9.0 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.000 |
158 |
|
[BA]B:401 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
13520 |
8.8 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.000 |
159 |
|
[BA]J:401 |
1 |
1 |
216 |
◊ |
K |
x,y,z |
1_555 |
2 |
1 |
13644 |
8.6 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.000 |
160 |
|
[BA]D:401 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
13237 |
7.7 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.000 |
161 |
|
[BA]I:401 |
1 |
1 |
216 |
◊ |
P |
x,y,z |
1_555 |
3 |
1 |
13268 |
6.7 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.000 |
162 |
|
[BA]L:401 |
1 |
1 |
216 |
◊ |
M |
x,y,z |
1_555 |
1 |
1 |
13723 |
6.6 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.000 |
163 |
|
[BA]K:401 |
1 |
1 |
216 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
13517 |
3.3 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
164 |
|
[BA]F:401 |
1 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
13650 |
3.0 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
165 |
|
[BA]P:401 |
1 |
1 |
216 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
13329 |
2.9 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
166 |
|
[BA]N:401 |
1 |
1 |
216 |
◊ |
O |
x,y,z |
1_555 |
1 |
1 |
13191 |
1.9 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
167 |
|
[BA]G:401 |
1 |
1 |
216 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
13501 |
1.4 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
7.0 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 45 |
168 |
|
[BA]B:402 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
13520 |
13.6 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.000 |
169 |
|
[BA]E:406 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
13547 |
8.9 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
11.3 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 46 |
170 |
|
E |
2 |
2 |
13237 |
◊ |
H |
x-1,y,z |
1_455 |
1 |
1 |
13444 |
1.9 |
-0.1 |
0.520 |
0 |
0 |
0 |
0.000 |
|