| ## |
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 |
|
Q |
66 |
17 |
2047 |
◊ |
R |
x,y,z |
1_555 |
71 |
19 |
2602 |
677.3 |
-15.1 |
0.395 |
8 |
2 |
2 |
1.000 |
2 |
|
U |
65 |
17 |
1912 |
◊ |
V |
x,y,z |
1_555 |
62 |
17 |
2443 |
625.8 |
-12.8 |
0.630 |
8 |
3 |
2 |
1.000 |
| Average: |
651.6 |
-14.0 |
0.512 |
8 |
3 |
2 |
1.000 |
| 2 |
3 |
|
K |
62 |
15 |
1912 |
◊ |
L |
x,y,z |
1_555 |
70 |
19 |
2828 |
649.6 |
-14.3 |
0.463 |
5 |
0 |
2 |
1.000 |
4 |
|
M |
60 |
16 |
1967 |
◊ |
N |
x,y,z |
1_555 |
65 |
19 |
2689 |
641.3 |
-13.8 |
0.416 |
6 |
2 |
2 |
1.000 |
5 |
|
E |
62 |
15 |
1930 |
◊ |
F |
x,y,z |
1_555 |
62 |
18 |
2661 |
640.7 |
-14.9 |
0.390 |
5 |
0 |
2 |
1.000 |
6 |
|
Y |
54 |
14 |
1955 |
◊ |
Z |
x,y,z |
1_555 |
56 |
17 |
2385 |
610.4 |
-14.9 |
0.387 |
7 |
3 |
2 |
1.000 |
7 |
|
c |
57 |
14 |
1981 |
◊ |
d |
x,y,z |
1_555 |
60 |
17 |
2340 |
607.1 |
-14.0 |
0.402 |
6 |
2 |
2 |
1.000 |
8 |
|
O |
61 |
14 |
1991 |
◊ |
P |
x,y,z |
1_555 |
60 |
16 |
2860 |
589.3 |
-12.7 |
0.437 |
8 |
2 |
2 |
1.000 |
9 |
|
C |
55 |
14 |
1943 |
◊ |
D |
x,y,z |
1_555 |
58 |
16 |
2719 |
583.8 |
-12.9 |
0.429 |
7 |
2 |
2 |
1.000 |
10 |
|
I |
52 |
12 |
2007 |
◊ |
J |
x,y,z |
1_555 |
62 |
16 |
2704 |
568.7 |
-11.9 |
0.467 |
7 |
2 |
2 |
1.000 |
11 |
|
G |
53 |
13 |
2047 |
◊ |
H |
x,y,z |
1_555 |
55 |
15 |
2830 |
558.6 |
-11.4 |
0.424 |
6 |
2 |
2 |
1.000 |
12 |
|
S |
49 |
13 |
2050 |
◊ |
T |
x,y,z |
1_555 |
58 |
17 |
2981 |
553.8 |
-12.6 |
0.245 |
6 |
2 |
2 |
1.000 |
13 |
|
a |
47 |
11 |
2050 |
◊ |
b |
x,y,z |
1_555 |
54 |
16 |
2986 |
538.8 |
-11.6 |
0.331 |
5 |
2 |
2 |
1.000 |
14 |
|
W |
51 |
12 |
2048 |
◊ |
X |
x,y,z |
1_555 |
52 |
17 |
2716 |
530.5 |
-12.2 |
0.362 |
5 |
2 |
2 |
1.000 |
15 |
|
e |
46 |
11 |
2106 |
◊ |
f |
x,y,z |
1_555 |
53 |
15 |
2783 |
527.8 |
-11.6 |
0.248 |
6 |
2 |
2 |
1.000 |
| Average: |
584.6 |
-13.0 |
0.385 |
6 |
2 |
2 |
1.000 |
| 3 |
16 |
|
P |
68 |
16 |
2860 |
◊ |
N |
x,y,z |
1_555 |
67 |
16 |
2689 |
600.4 |
-9.8 |
0.685 |
7 |
0 |
0 |
1.000 |
17 |
|
T |
66 |
15 |
2981 |
◊ |
R |
x,y,z |
1_555 |
61 |
16 |
2602 |
595.9 |
-8.6 |
0.705 |
7 |
0 |
0 |
1.000 |
18 |
|
Z |
63 |
15 |
2385 |
◊ |
b |
x,y,z |
1_555 |
65 |
16 |
2986 |
592.4 |
-8.7 |
0.798 |
7 |
0 |
0 |
1.000 |
19 |
|
L |
63 |
16 |
2828 |
◊ |
J |
x,y,z |
1_555 |
65 |
15 |
2704 |
588.3 |
-10.3 |
0.696 |
5 |
0 |
0 |
1.000 |
20 |
|
X |
66 |
15 |
2716 |
◊ |
V |
x,y,z |
1_555 |
58 |
16 |
2443 |
584.5 |
-8.3 |
0.841 |
7 |
0 |
0 |
1.000 |
21 |
|
f |
67 |
16 |
2783 |
◊ |
d |
x,y,z |
1_555 |
58 |
14 |
2340 |
575.6 |
-8.6 |
0.708 |
8 |
0 |
0 |
1.000 |
22 |
|
D |
66 |
16 |
2719 |
◊ |
B |
x,y,z |
1_555 |
65 |
15 |
2366 |
571.0 |
-9.7 |
0.778 |
6 |
0 |
0 |
1.000 |
23 |
|
H |
61 |
16 |
2830 |
◊ |
F |
x,y,z |
1_555 |
61 |
17 |
2661 |
571.0 |
-9.7 |
0.773 |
7 |
0 |
0 |
1.000 |
| Average: |
584.9 |
-9.2 |
0.748 |
7 |
0 |
0 |
1.000 |
| 4 |
24 |
|
B |
46 |
14 |
2366 |
◊ |
A |
x,y,z |
1_555 |
44 |
10 |
1642 |
482.3 |
-13.3 |
0.290 |
4 |
0 |
2 |
1.000 |
| 5 |
25 |
|
c |
24 |
6 |
1981 |
◊ |
M |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
32 |
7 |
1967 |
218.0 |
-1.5 |
0.902 |
3 |
1 |
0 |
0.000 |
| 6 |
26 |
|
N |
23 |
6 |
2689 |
◊ |
J |
x,y,z |
1_555 |
23 |
5 |
2704 |
206.6 |
-2.3 |
0.683 |
1 |
1 |
0 |
0.072 |
27 |
|
L |
19 |
6 |
2828 |
◊ |
H |
x,y,z |
1_555 |
21 |
5 |
2830 |
189.6 |
-1.8 |
0.676 |
1 |
0 |
0 |
0.072 |
28 |
|
D |
21 |
5 |
2719 |
◊ |
B |
-y,x-y,z |
2_555 |
19 |
5 |
2366 |
187.7 |
-2.2 |
0.624 |
0 |
0 |
0 |
0.072 |
29 |
|
P |
20 |
5 |
2860 |
◊ |
F |
x,y,z |
1_555 |
22 |
6 |
2661 |
183.1 |
-2.6 |
0.595 |
0 |
0 |
0 |
0.072 |
30 |
|
R |
19 |
6 |
2602 |
◊ |
b |
x,y,z |
1_555 |
15 |
6 |
2986 |
166.2 |
-3.3 |
0.511 |
0 |
0 |
0 |
0.072 |
31 |
|
V |
20 |
6 |
2443 |
◊ |
T |
x,y,z |
1_555 |
17 |
6 |
2981 |
161.9 |
-3.5 |
0.520 |
0 |
0 |
0 |
0.072 |
32 |
|
Z |
20 |
6 |
2385 |
◊ |
X |
x,y,z |
1_555 |
15 |
6 |
2716 |
158.8 |
-3.9 |
0.420 |
0 |
0 |
0 |
0.072 |
33 |
|
d |
19 |
5 |
2340 |
◊ |
f |
-y,x-y,z |
2_555 |
16 |
6 |
2783 |
155.8 |
-3.8 |
0.409 |
0 |
0 |
0 |
0.072 |
| Average: |
176.2 |
-2.9 |
0.555 |
0 |
0 |
0 |
0.072 |
| 7 |
34 |
|
Q |
24 |
6 |
2047 |
◊ |
E |
x,y,z |
1_555 |
20 |
5 |
1930 |
174.1 |
-0.6 |
0.856 |
3 |
2 |
0 |
0.000 |
35 |
|
U |
20 |
5 |
1912 |
◊ |
K |
-y,x-y,z |
2_555 |
19 |
4 |
1912 |
152.8 |
-0.8 |
0.869 |
0 |
2 |
0 |
0.000 |
| Average: |
163.4 |
-0.7 |
0.863 |
2 |
2 |
0 |
0.000 |
| 8 |
36 |
|
O |
22 |
6 |
1991 |
◊ |
a |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
19 |
6 |
2050 |
169.0 |
-0.6 |
0.845 |
0 |
0 |
0 |
0.000 |
37 |
|
G |
21 |
6 |
2047 |
◊ |
e |
x,y,z |
1_555 |
20 |
6 |
2106 |
168.4 |
-0.9 |
0.809 |
0 |
0 |
0 |
0.000 |
38 |
|
I |
21 |
6 |
2007 |
◊ |
W |
x-1/3,y+1/3,z+1/3 |
4_455 |
22 |
5 |
2048 |
161.5 |
-0.9 |
0.863 |
0 |
0 |
0 |
0.000 |
39 |
|
S |
19 |
5 |
2050 |
◊ |
C |
x,y,z |
1_555 |
22 |
6 |
1943 |
158.6 |
-1.1 |
0.798 |
1 |
0 |
0 |
0.000 |
| Average: |
164.4 |
-0.9 |
0.829 |
0 |
0 |
0 |
0.000 |
| 9 |
40 |
|
Y |
21 |
6 |
1955 |
◊ |
A |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
23 |
6 |
1642 |
164.4 |
-1.4 |
0.842 |
1 |
2 |
0 |
0.000 |
| 10 |
41 |
|
O |
14 |
5 |
1991 |
◊ |
H |
x,y,z |
1_555 |
15 |
4 |
2830 |
136.5 |
-3.2 |
0.510 |
0 |
0 |
0 |
0.142 |
42 |
|
W |
16 |
5 |
2048 |
◊ |
b |
x,y,z |
1_555 |
15 |
4 |
2986 |
135.6 |
-3.1 |
0.557 |
0 |
0 |
0 |
0.142 |
43 |
|
G |
14 |
5 |
2047 |
◊ |
J |
x,y,z |
1_555 |
11 |
2 |
2704 |
128.0 |
-2.6 |
0.508 |
1 |
0 |
0 |
0.142 |
44 |
|
a |
15 |
5 |
2050 |
◊ |
T |
x,y,z |
1_555 |
14 |
4 |
2981 |
125.0 |
-2.9 |
0.471 |
0 |
0 |
0 |
0.142 |
45 |
|
I |
15 |
5 |
2007 |
◊ |
P |
x,y,z |
1_555 |
13 |
4 |
2860 |
109.4 |
-1.5 |
0.686 |
0 |
0 |
0 |
0.142 |
46 |
|
C |
14 |
5 |
1943 |
◊ |
D |
-y,x-y,z |
2_555 |
12 |
3 |
2719 |
95.1 |
-1.6 |
0.650 |
0 |
0 |
0 |
0.142 |
47 |
|
f |
9 |
3 |
2783 |
◊ |
e |
-y,x-y,z |
2_555 |
15 |
5 |
2106 |
93.7 |
-1.1 |
0.659 |
1 |
0 |
0 |
0.142 |
| Average: |
117.6 |
-2.3 |
0.577 |
0 |
0 |
0 |
0.142 |
| 11 |
48 |
|
X |
15 |
4 |
2716 |
x |
b |
x,y,z |
1_555 |
13 |
5 |
2986 |
135.5 |
-2.2 |
0.545 |
1 |
0 |
0 |
0.106 |
49 |
|
D |
17 |
5 |
2719 |
x |
D |
-y,x-y,z |
2_555 |
15 |
5 |
2719 |
131.1 |
-1.8 |
0.672 |
0 |
0 |
0 |
0.106 |
50 |
|
f |
14 |
4 |
2783 |
x |
f |
-y,x-y,z |
2_555 |
17 |
4 |
2783 |
125.4 |
-2.0 |
0.576 |
0 |
0 |
0 |
0.106 |
51 |
|
T |
13 |
5 |
2981 |
x |
b |
x,y,z |
1_555 |
15 |
5 |
2986 |
121.4 |
-2.2 |
0.503 |
0 |
0 |
0 |
0.106 |
52 |
|
P |
14 |
5 |
2860 |
x |
J |
x,y,z |
1_555 |
14 |
6 |
2704 |
110.6 |
-2.0 |
0.590 |
0 |
0 |
0 |
0.106 |
53 |
|
P |
15 |
5 |
2860 |
x |
H |
x,y,z |
1_555 |
13 |
6 |
2830 |
107.9 |
-2.2 |
0.569 |
0 |
0 |
0 |
0.106 |
54 |
|
J |
12 |
5 |
2704 |
x |
H |
x,y,z |
1_555 |
14 |
5 |
2830 |
107.9 |
-2.2 |
0.551 |
0 |
0 |
0 |
0.106 |
| Average: |
120.0 |
-2.1 |
0.572 |
0 |
0 |
0 |
0.106 |
| 12 |
55 |
|
E |
17 |
6 |
1930 |
◊ |
R |
x,y,z |
1_555 |
12 |
3 |
2602 |
123.6 |
-1.8 |
0.507 |
1 |
0 |
0 |
0.000 |
56 |
|
V |
10 |
2 |
2443 |
◊ |
K |
-y,x-y,z |
2_555 |
16 |
5 |
1912 |
94.8 |
-2.2 |
0.533 |
0 |
0 |
0 |
0.000 |
| Average: |
109.2 |
-2.0 |
0.520 |
1 |
0 |
0 |
0.000 |
| 13 |
57 |
|
[SRO]c:101 |
13 |
1 |
341 |
◊ |
e |
-y,x-y,z |
2_555 |
19 |
4 |
2106 |
121.5 |
-0.9 |
0.658 |
1 |
0 |
0 |
0.021 |
58 |
|
[SRO]Q:101 |
13 |
1 |
346 |
◊ |
a |
x,y,z |
1_555 |
19 |
4 |
2050 |
118.0 |
-0.9 |
0.678 |
0 |
0 |
0 |
0.021 |
| Average: |
119.7 |
-0.9 |
0.668 |
1 |
0 |
0 |
0.021 |
| 14 |
59 |
|
X |
14 |
5 |
2716 |
◊ |
T |
x,y,z |
1_555 |
17 |
5 |
2981 |
121.1 |
-2.7 |
0.472 |
0 |
0 |
0 |
0.043 |
| 15 |
60 |
|
[SRO]C:101 |
12 |
1 |
349 |
f |
C |
x,y,z |
1_555 |
17 |
7 |
1943 |
120.4 |
-1.2 |
0.681 |
2 |
0 |
0 |
0.105 |
61 |
|
[SRO]O:101 |
12 |
1 |
344 |
f |
O |
x,y,z |
1_555 |
15 |
7 |
1991 |
120.0 |
-1.2 |
0.645 |
2 |
0 |
0 |
0.105 |
62 |
|
[SRO]S:101 |
10 |
1 |
347 |
f |
S |
x,y,z |
1_555 |
16 |
8 |
2050 |
118.4 |
-0.7 |
0.703 |
4 |
0 |
0 |
0.105 |
63 |
|
[SRO]I:101 |
12 |
1 |
347 |
f |
I |
x,y,z |
1_555 |
14 |
7 |
2007 |
118.3 |
-1.1 |
0.652 |
2 |
0 |
0 |
0.105 |
64 |
|
[SRO]d:102 |
12 |
1 |
346 |
f |
e |
-y,x-y,z |
2_555 |
16 |
7 |
2106 |
116.0 |
-0.8 |
0.657 |
2 |
0 |
0 |
0.105 |
65 |
|
[SRO]G:101 |
12 |
1 |
346 |
f |
G |
x,y,z |
1_555 |
16 |
7 |
2047 |
115.5 |
-1.1 |
0.670 |
2 |
0 |
0 |
0.105 |
66 |
|
[SRO]a:101 |
12 |
1 |
349 |
f |
a |
x,y,z |
1_555 |
16 |
7 |
2050 |
115.2 |
-1.0 |
0.652 |
3 |
0 |
0 |
0.105 |
67 |
|
[SRO]W:101 |
11 |
1 |
346 |
f |
W |
x,y,z |
1_555 |
17 |
7 |
2048 |
112.7 |
-0.8 |
0.717 |
2 |
0 |
0 |
0.105 |
| Average: |
117.1 |
-1.0 |
0.672 |
2 |
0 |
0 |
0.105 |
| 16 |
68 |
|
[SRO]c:101 |
11 |
1 |
341 |
f |
c |
x,y,z |
1_555 |
14 |
3 |
1981 |
118.5 |
-1.7 |
0.590 |
0 |
0 |
0 |
0.100 |
| 17 |
69 |
|
[SRO]Q:101 |
11 |
1 |
346 |
f |
Q |
x,y,z |
1_555 |
15 |
3 |
2047 |
118.5 |
-1.8 |
0.586 |
1 |
0 |
0 |
0.100 |
| 18 |
70 |
|
[SRO]K:101 |
12 |
1 |
345 |
◊ |
K |
x,y,z |
1_555 |
14 |
3 |
1912 |
118.0 |
-0.6 |
0.732 |
1 |
0 |
0 |
0.003 |
| 19 |
71 |
|
[SRO]K:101 |
13 |
1 |
345 |
f |
G |
x,y,z |
1_555 |
18 |
3 |
2047 |
114.7 |
-1.8 |
0.619 |
1 |
0 |
0 |
0.089 |
| 20 |
72 |
|
[SRO]E:102 |
11 |
1 |
340 |
◊ |
E |
x,y,z |
1_555 |
16 |
3 |
1930 |
114.1 |
-0.5 |
0.762 |
2 |
0 |
0 |
0.004 |
| 21 |
73 |
|
W |
12 |
5 |
2048 |
◊ |
Z |
x,y,z |
1_555 |
12 |
3 |
2385 |
114.1 |
-2.3 |
0.454 |
0 |
0 |
0 |
0.109 |
74 |
|
I |
11 |
5 |
2007 |
◊ |
N |
x,y,z |
1_555 |
13 |
4 |
2689 |
112.4 |
-2.4 |
0.418 |
0 |
0 |
0 |
0.109 |
75 |
|
C |
11 |
5 |
1943 |
◊ |
B |
-y,x-y,z |
2_555 |
12 |
3 |
2366 |
107.4 |
-2.2 |
0.486 |
0 |
0 |
0 |
0.109 |
76 |
|
d |
13 |
4 |
2340 |
◊ |
e |
-y,x-y,z |
2_555 |
11 |
5 |
2106 |
106.7 |
-2.0 |
0.384 |
0 |
0 |
0 |
0.109 |
77 |
|
a |
11 |
5 |
2050 |
◊ |
R |
x,y,z |
1_555 |
12 |
3 |
2602 |
105.5 |
-2.1 |
0.404 |
0 |
0 |
0 |
0.109 |
78 |
|
O |
11 |
5 |
1991 |
◊ |
F |
x,y,z |
1_555 |
12 |
3 |
2661 |
103.1 |
-1.9 |
0.471 |
0 |
0 |
0 |
0.109 |
79 |
|
G |
11 |
5 |
2047 |
◊ |
L |
x,y,z |
1_555 |
12 |
3 |
2828 |
97.4 |
-1.9 |
0.428 |
0 |
0 |
0 |
0.109 |
80 |
|
S |
5 |
3 |
2050 |
◊ |
V |
x,y,z |
1_555 |
10 |
3 |
2443 |
76.8 |
-2.2 |
0.285 |
0 |
0 |
0 |
0.109 |
| Average: |
102.9 |
-2.1 |
0.416 |
0 |
0 |
0 |
0.109 |
| 22 |
81 |
|
e |
14 |
5 |
2106 |
◊ |
H |
x,y,z |
1_555 |
11 |
3 |
2830 |
112.6 |
-0.9 |
0.639 |
1 |
0 |
0 |
0.000 |
82 |
|
P |
10 |
2 |
2860 |
◊ |
a |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
15 |
5 |
2050 |
111.7 |
-1.1 |
0.553 |
1 |
0 |
0 |
0.000 |
83 |
|
J |
11 |
3 |
2704 |
◊ |
W |
x-1/3,y+1/3,z+1/3 |
4_455 |
15 |
5 |
2048 |
111.5 |
-0.7 |
0.648 |
1 |
0 |
0 |
0.000 |
84 |
|
S |
15 |
4 |
2050 |
◊ |
D |
x,y,z |
1_555 |
10 |
2 |
2719 |
106.4 |
-1.2 |
0.544 |
1 |
0 |
0 |
0.000 |
| Average: |
110.6 |
-1.0 |
0.596 |
1 |
0 |
0 |
0.000 |
| 23 |
85 |
|
S |
16 |
5 |
2050 |
◊ |
X |
x,y,z |
1_555 |
11 |
3 |
2716 |
107.3 |
-1.3 |
0.701 |
0 |
0 |
0 |
0.042 |
| 24 |
86 |
|
[SRO]E:102 |
13 |
1 |
340 |
f |
O |
x,y,z |
1_555 |
13 |
3 |
1991 |
105.4 |
-2.1 |
0.594 |
1 |
0 |
0 |
0.096 |
| 25 |
87 |
|
b |
10 |
3 |
2986 |
◊ |
H |
-x+y-1/3,-x-2/3,z-2/3 |
6_444 |
12 |
3 |
2830 |
90.6 |
-0.8 |
0.762 |
0 |
0 |
0 |
0.000 |
88 |
|
T |
6 |
2 |
2981 |
◊ |
P |
-x+y-1/3,-x-2/3,z-2/3 |
6_444 |
5 |
3 |
2860 |
31.8 |
0.9 |
0.862 |
0 |
0 |
0 |
0.000 |
89 |
|
f |
2 |
2 |
2783 |
◊ |
D |
x,y,z |
1_555 |
3 |
2 |
2719 |
16.1 |
0.3 |
0.815 |
0 |
0 |
0 |
0.000 |
| Average: |
46.2 |
0.1 |
0.813 |
0 |
0 |
0 |
0.000 |
| 26 |
90 |
|
b |
7 |
1 |
2986 |
◊ |
G |
-x+y-1/3,-x-2/3,z-2/3 |
6_444 |
11 |
4 |
2047 |
90.6 |
-2.5 |
0.373 |
0 |
0 |
0 |
0.053 |
91 |
|
a |
10 |
4 |
2050 |
◊ |
H |
-x+y-1/3,-x-2/3,z-2/3 |
6_444 |
7 |
1 |
2830 |
82.0 |
-2.3 |
0.393 |
0 |
0 |
0 |
0.053 |
92 |
|
S |
4 |
1 |
2050 |
◊ |
P |
-x+y-1/3,-x-2/3,z-2/3 |
6_444 |
6 |
3 |
2860 |
51.1 |
-0.7 |
0.542 |
0 |
0 |
0 |
0.053 |
93 |
|
e |
6 |
3 |
2106 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
2719 |
28.2 |
-0.6 |
0.580 |
0 |
0 |
0 |
0.053 |
94 |
|
W |
3 |
1 |
2048 |
◊ |
J |
-x+y-1/3,-x-2/3,z-2/3 |
6_444 |
4 |
3 |
2704 |
8.8 |
-0.0 |
0.709 |
0 |
0 |
0 |
0.053 |
95 |
|
C |
2 |
1 |
1943 |
◊ |
f |
x,y,z |
1_555 |
1 |
1 |
2783 |
5.3 |
-0.2 |
0.500 |
0 |
0 |
0 |
0.053 |
| Average: |
44.3 |
-1.1 |
0.516 |
0 |
0 |
0 |
0.053 |
| 27 |
96 |
|
N |
10 |
3 |
2689 |
x |
L |
x,y,z |
1_555 |
11 |
4 |
2828 |
86.7 |
0.7 |
0.850 |
0 |
0 |
0 |
0.031 |
97 |
|
L |
10 |
2 |
2828 |
x |
F |
x,y,z |
1_555 |
10 |
4 |
2661 |
85.3 |
0.6 |
0.879 |
0 |
0 |
0 |
0.031 |
98 |
|
B |
11 |
4 |
2366 |
x |
B |
-y,x-y,z |
2_555 |
9 |
2 |
2366 |
85.1 |
0.4 |
0.886 |
0 |
0 |
0 |
0.031 |
99 |
|
N |
8 |
4 |
2689 |
x |
F |
x,y,z |
1_555 |
10 |
2 |
2661 |
79.1 |
0.4 |
0.839 |
1 |
0 |
0 |
0.031 |
100 |
|
Z |
3 |
1 |
2385 |
x |
V |
x,y,z |
1_555 |
5 |
2 |
2443 |
54.8 |
-0.7 |
0.527 |
0 |
0 |
0 |
0.031 |
101 |
|
V |
4 |
1 |
2443 |
x |
R |
x,y,z |
1_555 |
5 |
2 |
2602 |
53.2 |
-0.1 |
0.733 |
0 |
0 |
0 |
0.031 |
102 |
|
d |
4 |
1 |
2340 |
x |
d |
-y,x-y,z |
2_555 |
5 |
2 |
2340 |
53.1 |
-0.1 |
0.695 |
0 |
0 |
0 |
0.031 |
103 |
|
Z |
5 |
2 |
2385 |
x |
R |
x,y,z |
1_555 |
5 |
1 |
2602 |
52.9 |
-0.5 |
0.583 |
0 |
0 |
0 |
0.031 |
| Average: |
68.8 |
0.1 |
0.749 |
0 |
0 |
0 |
0.031 |
| 28 |
104 |
|
[SRO]C:101 |
6 |
1 |
349 |
◊ |
B |
-y,x-y,z |
2_555 |
14 |
5 |
2366 |
86.1 |
-0.7 |
0.677 |
1 |
0 |
0 |
0.058 |
105 |
|
[SRO]W:101 |
6 |
1 |
346 |
◊ |
Z |
x,y,z |
1_555 |
10 |
4 |
2385 |
85.4 |
-0.6 |
0.643 |
1 |
0 |
0 |
0.058 |
106 |
|
[SRO]d:102 |
6 |
1 |
346 |
◊ |
d |
x,y,z |
1_555 |
12 |
5 |
2340 |
85.3 |
-0.6 |
0.645 |
1 |
0 |
0 |
0.058 |
107 |
|
[SRO]I:101 |
6 |
1 |
347 |
◊ |
N |
x,y,z |
1_555 |
14 |
5 |
2689 |
82.5 |
-0.8 |
0.643 |
1 |
0 |
0 |
0.058 |
108 |
|
[SRO]O:101 |
6 |
1 |
344 |
◊ |
F |
x,y,z |
1_555 |
11 |
4 |
2661 |
82.0 |
-0.7 |
0.643 |
1 |
0 |
0 |
0.058 |
| Average: |
84.2 |
-0.7 |
0.650 |
1 |
0 |
0 |
0.058 |
| 29 |
109 |
|
[SRO]a:101 |
6 |
1 |
349 |
◊ |
R |
x,y,z |
1_555 |
13 |
5 |
2602 |
83.5 |
-0.7 |
0.641 |
1 |
0 |
0 |
0.054 |
110 |
|
[SRO]G:101 |
6 |
1 |
346 |
◊ |
L |
x,y,z |
1_555 |
9 |
3 |
2828 |
80.9 |
-0.6 |
0.626 |
1 |
0 |
0 |
0.054 |
111 |
|
[SRO]S:101 |
6 |
1 |
347 |
◊ |
V |
x,y,z |
1_555 |
12 |
6 |
2443 |
74.9 |
-1.3 |
0.601 |
0 |
0 |
0 |
0.054 |
| Average: |
79.8 |
-0.9 |
0.623 |
1 |
0 |
0 |
0.054 |
| 30 |
112 |
|
[SRO]G:101 |
11 |
1 |
346 |
◊ |
J |
x,y,z |
1_555 |
8 |
4 |
2704 |
80.5 |
-2.0 |
0.433 |
0 |
0 |
0 |
0.086 |
113 |
|
[SRO]a:101 |
11 |
1 |
349 |
◊ |
T |
x,y,z |
1_555 |
6 |
3 |
2981 |
74.4 |
-1.9 |
0.342 |
0 |
0 |
0 |
0.086 |
114 |
|
[SRO]S:101 |
11 |
1 |
347 |
◊ |
X |
x,y,z |
1_555 |
7 |
4 |
2716 |
73.1 |
-1.7 |
0.505 |
0 |
0 |
0 |
0.086 |
115 |
|
[SRO]W:101 |
11 |
1 |
346 |
◊ |
b |
x,y,z |
1_555 |
7 |
4 |
2986 |
73.0 |
-1.9 |
0.433 |
0 |
0 |
0 |
0.086 |
116 |
|
[SRO]O:101 |
11 |
1 |
344 |
◊ |
H |
x,y,z |
1_555 |
7 |
4 |
2830 |
70.8 |
-1.8 |
0.438 |
0 |
0 |
0 |
0.086 |
117 |
|
[SRO]I:101 |
11 |
1 |
347 |
◊ |
P |
x,y,z |
1_555 |
6 |
3 |
2860 |
70.1 |
-1.6 |
0.460 |
0 |
0 |
0 |
0.086 |
118 |
|
[SRO]d:102 |
10 |
1 |
346 |
◊ |
f |
x,y,z |
1_555 |
6 |
4 |
2783 |
66.0 |
-1.7 |
0.401 |
0 |
0 |
0 |
0.086 |
119 |
|
[SRO]C:101 |
10 |
1 |
349 |
◊ |
D |
-y,x-y,z |
2_555 |
4 |
2 |
2719 |
62.4 |
-1.6 |
0.363 |
0 |
0 |
0 |
0.086 |
| Average: |
71.3 |
-1.8 |
0.422 |
0 |
0 |
0 |
0.086 |
| 31 |
120 |
|
[SRO]C:101 |
11 |
1 |
349 |
◊ |
D |
x,y,z |
1_555 |
8 |
4 |
2719 |
68.4 |
-2.1 |
0.383 |
0 |
0 |
0 |
0.077 |
121 |
|
[SRO]d:102 |
10 |
1 |
346 |
◊ |
f |
-y,x-y,z |
2_555 |
8 |
4 |
2783 |
67.5 |
-2.0 |
0.367 |
0 |
0 |
0 |
0.077 |
122 |
|
[SRO]S:101 |
11 |
1 |
347 |
◊ |
T |
x,y,z |
1_555 |
7 |
4 |
2981 |
66.6 |
-2.0 |
0.345 |
0 |
0 |
0 |
0.077 |
123 |
|
[SRO]a:101 |
11 |
1 |
349 |
◊ |
b |
x,y,z |
1_555 |
6 |
4 |
2986 |
65.3 |
-1.9 |
0.329 |
0 |
0 |
0 |
0.077 |
124 |
|
[SRO]O:101 |
11 |
1 |
344 |
◊ |
P |
x,y,z |
1_555 |
7 |
4 |
2860 |
65.2 |
-1.9 |
0.354 |
0 |
0 |
0 |
0.077 |
125 |
|
[SRO]I:101 |
10 |
1 |
347 |
◊ |
J |
x,y,z |
1_555 |
6 |
4 |
2704 |
64.8 |
-1.9 |
0.352 |
0 |
0 |
0 |
0.077 |
126 |
|
[SRO]G:101 |
11 |
1 |
346 |
◊ |
H |
x,y,z |
1_555 |
8 |
4 |
2830 |
63.7 |
-1.9 |
0.421 |
0 |
0 |
0 |
0.077 |
| Average: |
65.9 |
-2.0 |
0.365 |
0 |
0 |
0 |
0.077 |
| 32 |
127 |
|
[SRO]W:101 |
11 |
1 |
346 |
◊ |
X |
x,y,z |
1_555 |
7 |
4 |
2716 |
65.6 |
-1.9 |
0.373 |
0 |
0 |
0 |
0.052 |
| 33 |
128 |
|
Z |
8 |
2 |
2385 |
◊ |
A |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
7 |
2 |
1642 |
64.7 |
-0.3 |
0.693 |
0 |
0 |
0 |
0.000 |
| 34 |
129 |
|
D |
10 |
3 |
2719 |
◊ |
A |
-y,x-y,z |
2_555 |
4 |
2 |
1642 |
61.7 |
-1.5 |
0.358 |
0 |
0 |
0 |
0.015 |
| 35 |
130 |
|
N |
3 |
1 |
2689 |
◊ |
a |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
9 |
3 |
2050 |
61.3 |
-0.4 |
0.328 |
0 |
0 |
0 |
0.000 |
131 |
|
e |
9 |
3 |
2106 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
2661 |
54.4 |
-0.6 |
0.393 |
0 |
0 |
0 |
0.000 |
132 |
|
S |
6 |
3 |
2050 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
2366 |
53.2 |
-0.3 |
0.420 |
0 |
0 |
0 |
0.000 |
133 |
|
L |
3 |
1 |
2828 |
◊ |
W |
x-1/3,y+1/3,z+1/3 |
4_455 |
9 |
3 |
2048 |
50.2 |
-0.6 |
0.411 |
0 |
0 |
0 |
0.000 |
| Average: |
54.8 |
-0.5 |
0.388 |
0 |
0 |
0 |
0.000 |
| 36 |
134 |
|
M |
3 |
1 |
1967 |
◊ |
J |
x,y,z |
1_555 |
9 |
2 |
2704 |
56.9 |
-1.5 |
0.277 |
0 |
0 |
0 |
0.019 |
135 |
|
Y |
3 |
1 |
1955 |
◊ |
X |
x,y,z |
1_555 |
8 |
2 |
2716 |
54.3 |
-1.5 |
0.321 |
0 |
0 |
0 |
0.019 |
136 |
|
K |
3 |
1 |
1912 |
◊ |
H |
x,y,z |
1_555 |
9 |
2 |
2830 |
52.0 |
-1.4 |
0.266 |
0 |
0 |
0 |
0.019 |
137 |
|
Q |
3 |
1 |
2047 |
◊ |
b |
x,y,z |
1_555 |
8 |
2 |
2986 |
51.2 |
-1.3 |
0.275 |
0 |
0 |
0 |
0.019 |
138 |
|
E |
3 |
1 |
1930 |
◊ |
P |
x,y,z |
1_555 |
8 |
2 |
2860 |
50.7 |
-1.3 |
0.263 |
0 |
0 |
0 |
0.019 |
139 |
|
c |
3 |
1 |
1981 |
◊ |
f |
-y,x-y,z |
2_555 |
8 |
2 |
2783 |
48.2 |
-1.2 |
0.299 |
0 |
0 |
0 |
0.019 |
140 |
|
U |
1 |
1 |
1912 |
◊ |
T |
x,y,z |
1_555 |
1 |
1 |
2981 |
2.3 |
-0.1 |
0.537 |
0 |
0 |
0 |
0.019 |
| Average: |
45.1 |
-1.2 |
0.320 |
0 |
0 |
0 |
0.019 |
| 37 |
141 |
|
I |
3 |
1 |
2007 |
◊ |
L |
x,y,z |
1_555 |
10 |
4 |
2828 |
56.3 |
0.6 |
0.848 |
2 |
0 |
0 |
0.002 |
142 |
|
G |
4 |
1 |
2047 |
◊ |
F |
x,y,z |
1_555 |
9 |
3 |
2661 |
53.7 |
0.5 |
0.854 |
1 |
0 |
0 |
0.002 |
143 |
|
C |
3 |
1 |
1943 |
◊ |
B |
x,y,z |
1_555 |
10 |
3 |
2366 |
52.8 |
0.4 |
0.861 |
1 |
0 |
0 |
0.002 |
144 |
|
O |
4 |
1 |
1991 |
◊ |
N |
x,y,z |
1_555 |
5 |
3 |
2689 |
50.3 |
0.3 |
0.691 |
0 |
0 |
0 |
0.002 |
145 |
|
e |
1 |
1 |
2106 |
◊ |
d |
x,y,z |
1_555 |
7 |
3 |
2340 |
32.4 |
0.4 |
0.831 |
1 |
0 |
0 |
0.002 |
146 |
|
K |
1 |
1 |
1912 |
◊ |
J |
x,y,z |
1_555 |
4 |
2 |
2704 |
26.1 |
0.5 |
0.870 |
0 |
0 |
0 |
0.002 |
147 |
|
a |
2 |
1 |
2050 |
◊ |
Z |
x,y,z |
1_555 |
5 |
3 |
2385 |
25.9 |
0.5 |
0.838 |
0 |
0 |
0 |
0.002 |
148 |
|
S |
2 |
1 |
2050 |
◊ |
R |
x,y,z |
1_555 |
2 |
2 |
2602 |
24.1 |
0.2 |
0.662 |
0 |
0 |
0 |
0.002 |
149 |
|
W |
1 |
1 |
2048 |
◊ |
V |
x,y,z |
1_555 |
4 |
2 |
2443 |
15.2 |
0.2 |
0.817 |
0 |
0 |
0 |
0.002 |
150 |
|
E |
1 |
1 |
1930 |
◊ |
H |
x,y,z |
1_555 |
2 |
2 |
2830 |
9.0 |
0.2 |
0.811 |
0 |
0 |
0 |
0.002 |
| Average: |
34.6 |
0.4 |
0.808 |
1 |
0 |
0 |
0.002 |
| 38 |
151 |
|
c |
4 |
1 |
1981 |
◊ |
f |
x,y,z |
1_555 |
5 |
3 |
2783 |
56.2 |
0.2 |
0.663 |
0 |
0 |
0 |
0.001 |
152 |
|
Q |
3 |
1 |
2047 |
◊ |
T |
x,y,z |
1_555 |
4 |
3 |
2981 |
40.1 |
-0.0 |
0.613 |
0 |
0 |
0 |
0.001 |
153 |
|
U |
3 |
1 |
1912 |
◊ |
X |
x,y,z |
1_555 |
9 |
4 |
2716 |
37.1 |
0.1 |
0.817 |
0 |
0 |
0 |
0.001 |
154 |
|
Y |
2 |
1 |
1955 |
◊ |
b |
x,y,z |
1_555 |
3 |
2 |
2986 |
18.0 |
-0.1 |
0.687 |
0 |
0 |
0 |
0.001 |
155 |
|
M |
2 |
1 |
1967 |
◊ |
P |
x,y,z |
1_555 |
3 |
2 |
2860 |
14.8 |
0.2 |
0.786 |
0 |
0 |
0 |
0.001 |
| Average: |
33.2 |
0.1 |
0.713 |
0 |
0 |
0 |
0.001 |
| 39 |
156 |
|
[SRO]Q:101 |
6 |
1 |
346 |
◊ |
R |
x,y,z |
1_555 |
5 |
2 |
2602 |
52.0 |
-0.7 |
0.592 |
0 |
0 |
0 |
0.022 |
157 |
|
[SRO]c:101 |
7 |
1 |
341 |
◊ |
d |
x,y,z |
1_555 |
3 |
2 |
2340 |
43.7 |
-0.5 |
0.533 |
0 |
0 |
0 |
0.022 |
| Average: |
47.9 |
-0.6 |
0.562 |
0 |
0 |
0 |
0.022 |
| 40 |
158 |
|
d |
3 |
2 |
2340 |
◊ |
M |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
10 |
3 |
1967 |
51.1 |
-0.0 |
0.658 |
1 |
0 |
0 |
0.000 |
| 41 |
159 |
|
[CL]D:102 |
1 |
1 |
125 |
x |
D |
x,y,z |
1_555 |
5 |
3 |
2719 |
48.1 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.190 |
160 |
|
[CL]f:102 |
1 |
1 |
125 |
x |
f |
x,y,z |
1_555 |
7 |
3 |
2783 |
47.9 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.190 |
161 |
|
[CL]H:102 |
1 |
1 |
125 |
x |
P |
x,y,z |
1_555 |
7 |
3 |
2860 |
35.2 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.190 |
162 |
|
[CL]T:102 |
1 |
1 |
125 |
x |
T |
x,y,z |
1_555 |
8 |
3 |
2981 |
34.7 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.190 |
163 |
|
[CL]T:102 |
1 |
1 |
125 |
x |
b |
x,y,z |
1_555 |
8 |
3 |
2986 |
33.8 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.190 |
164 |
|
[CL]F:102 |
1 |
1 |
125 |
x |
F |
x,y,z |
1_555 |
3 |
2 |
2661 |
29.9 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.190 |
165 |
|
[CL]B:102 |
1 |
1 |
125 |
x |
B |
x,y,z |
1_555 |
4 |
2 |
2366 |
29.5 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.190 |
166 |
|
[CL]F:102 |
1 |
1 |
125 |
x |
L |
x,y,z |
1_555 |
4 |
2 |
2828 |
26.6 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.190 |
167 |
|
[CL]F:102 |
1 |
1 |
125 |
x |
N |
x,y,z |
1_555 |
4 |
2 |
2689 |
26.5 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.190 |
| Average: |
34.7 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.190 |
| 42 |
168 |
|
E |
8 |
3 |
1930 |
◊ |
T |
x,y,z |
1_555 |
3 |
1 |
2981 |
47.5 |
-0.6 |
0.377 |
0 |
0 |
0 |
0.000 |
169 |
|
X |
3 |
1 |
2716 |
◊ |
K |
-y,x-y,z |
2_555 |
3 |
1 |
1912 |
34.9 |
-0.6 |
0.483 |
0 |
0 |
0 |
0.000 |
170 |
|
f |
3 |
1 |
2783 |
◊ |
M |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
6 |
3 |
1967 |
32.1 |
-0.5 |
0.518 |
0 |
0 |
0 |
0.000 |
| Average: |
38.2 |
-0.6 |
0.459 |
0 |
0 |
0 |
0.000 |
| 43 |
171 |
|
U |
7 |
4 |
1912 |
◊ |
G |
-y,x-y,z |
2_555 |
4 |
1 |
2047 |
44.2 |
-0.4 |
0.671 |
0 |
0 |
0 |
0.000 |
172 |
|
Q |
2 |
1 |
2047 |
◊ |
O |
x,y,z |
1_555 |
2 |
1 |
1991 |
13.7 |
-0.0 |
0.592 |
0 |
0 |
0 |
0.000 |
| Average: |
28.9 |
-0.2 |
0.632 |
0 |
0 |
0 |
0.000 |
| 44 |
173 |
|
[SRO]E:102 |
5 |
1 |
340 |
◊ |
Q |
x,y,z |
1_555 |
5 |
4 |
2047 |
42.5 |
0.4 |
0.791 |
0 |
0 |
0 |
0.000 |
| 45 |
174 |
|
U |
9 |
4 |
1912 |
◊ |
[SRO]K:101 |
-y,x-y,z |
2_555 |
5 |
1 |
345 |
41.8 |
-0.7 |
0.649 |
0 |
0 |
0 |
0.000 |
| 46 |
175 |
|
[ZN]f:101 |
1 |
1 |
98 |
x |
f |
x,y,z |
1_555 |
6 |
2 |
2783 |
39.0 |
-21.4 |
0.000 |
0 |
0 |
0 |
0.995 |
176 |
|
[ZN]D:101 |
1 |
1 |
98 |
x |
D |
x,y,z |
1_555 |
7 |
2 |
2719 |
38.9 |
-21.2 |
0.000 |
0 |
0 |
0 |
0.995 |
177 |
|
[ZN]d:101 |
1 |
1 |
98 |
x |
d |
x,y,z |
1_555 |
3 |
1 |
2340 |
35.3 |
-16.5 |
0.000 |
0 |
0 |
0 |
0.995 |
178 |
|
V |
3 |
1 |
2443 |
x |
[ZN]E:101 |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
1 |
1 |
98 |
31.8 |
-13.5 |
0.000 |
0 |
0 |
0 |
0.995 |
179 |
|
R |
3 |
1 |
2602 |
x |
[ZN]E:101 |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
1 |
1 |
98 |
31.3 |
-13.4 |
0.000 |
0 |
0 |
0 |
0.995 |
180 |
|
Z |
3 |
1 |
2385 |
x |
[ZN]E:101 |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
1 |
1 |
98 |
30.9 |
-13.1 |
0.000 |
0 |
0 |
0 |
0.995 |
181 |
|
[ZN]B:101 |
1 |
1 |
98 |
x |
B |
x,y,z |
1_555 |
4 |
2 |
2366 |
30.4 |
-16.6 |
0.000 |
0 |
0 |
0 |
0.995 |
182 |
|
[ZN]T:101 |
1 |
1 |
98 |
x |
T |
x,y,z |
1_555 |
7 |
2 |
2981 |
26.2 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.995 |
183 |
|
[ZN]H:101 |
1 |
1 |
98 |
x |
J |
x,y,z |
1_555 |
6 |
2 |
2704 |
26.1 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.995 |
184 |
|
[ZN]H:101 |
1 |
1 |
98 |
cx |
H |
x,y,z |
1_555 |
6 |
2 |
2830 |
26.1 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.995 |
185 |
|
[ZN]T:101 |
1 |
1 |
98 |
x |
b |
x,y,z |
1_555 |
5 |
2 |
2986 |
25.7 |
-10.6 |
0.000 |
0 |
0 |
0 |
0.995 |
186 |
|
[ZN]H:101 |
1 |
1 |
98 |
x |
P |
x,y,z |
1_555 |
7 |
2 |
2860 |
25.2 |
-10.5 |
0.000 |
0 |
0 |
0 |
0.995 |
187 |
|
[ZN]F:101 |
1 |
1 |
98 |
x |
F |
x,y,z |
1_555 |
4 |
2 |
2661 |
21.8 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.995 |
188 |
|
[ZN]F:101 |
1 |
1 |
98 |
x |
N |
x,y,z |
1_555 |
5 |
2 |
2689 |
21.7 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.995 |
189 |
|
[ZN]F:101 |
1 |
1 |
98 |
x |
L |
x,y,z |
1_555 |
4 |
2 |
2828 |
20.8 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.995 |
| Average: |
28.7 |
-13.2 |
0.000 |
0 |
0 |
0 |
0.995 |
| 47 |
190 |
|
R |
2 |
1 |
2602 |
◊ |
F |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
4 |
1 |
2661 |
36.4 |
-0.5 |
0.524 |
0 |
0 |
0 |
0.000 |
| 48 |
191 |
|
M |
5 |
3 |
1967 |
◊ |
I |
x,y,z |
1_555 |
5 |
2 |
2007 |
36.2 |
-0.3 |
0.662 |
0 |
0 |
0 |
0.003 |
192 |
|
Y |
4 |
3 |
1955 |
◊ |
W |
x,y,z |
1_555 |
3 |
2 |
2048 |
35.7 |
-0.3 |
0.614 |
0 |
0 |
0 |
0.003 |
193 |
|
K |
6 |
3 |
1912 |
◊ |
G |
x,y,z |
1_555 |
6 |
2 |
2047 |
33.5 |
-0.4 |
0.624 |
0 |
0 |
0 |
0.003 |
194 |
|
c |
5 |
3 |
1981 |
◊ |
e |
-y,x-y,z |
2_555 |
5 |
2 |
2106 |
30.7 |
-0.2 |
0.656 |
0 |
0 |
0 |
0.003 |
195 |
|
Q |
4 |
2 |
2047 |
◊ |
a |
x,y,z |
1_555 |
7 |
3 |
2050 |
29.5 |
-0.1 |
0.673 |
0 |
0 |
0 |
0.003 |
196 |
|
O |
5 |
2 |
1991 |
◊ |
E |
x,y,z |
1_555 |
3 |
2 |
1930 |
22.5 |
-0.3 |
0.583 |
0 |
0 |
0 |
0.003 |
197 |
|
U |
6 |
3 |
1912 |
◊ |
S |
x,y,z |
1_555 |
4 |
2 |
2050 |
18.3 |
0.0 |
0.747 |
0 |
0 |
0 |
0.003 |
| Average: |
29.5 |
-0.2 |
0.651 |
0 |
0 |
0 |
0.003 |
| 49 |
198 |
|
[CL]f:102 |
1 |
1 |
125 |
f |
[ZN]f:101 |
x,y,z |
1_555 |
1 |
1 |
98 |
35.3 |
-19.1 |
0.000 |
0 |
0 |
0 |
0.174 |
| 50 |
199 |
|
[CL]H:102 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
9 |
3 |
2830 |
35.0 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.135 |
200 |
|
[CL]T:102 |
1 |
1 |
125 |
◊ |
X |
x,y,z |
1_555 |
7 |
3 |
2716 |
34.9 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.135 |
201 |
|
[CL]H:102 |
1 |
1 |
125 |
◊ |
J |
x,y,z |
1_555 |
5 |
2 |
2704 |
34.8 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.135 |
| Average: |
34.9 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.135 |
| 51 |
202 |
|
[CL]D:102 |
1 |
1 |
125 |
f |
[ZN]D:101 |
x,y,z |
1_555 |
1 |
1 |
98 |
33.1 |
-17.4 |
0.000 |
0 |
0 |
0 |
0.163 |
| 52 |
203 |
|
[CL]B:102 |
1 |
1 |
125 |
f |
[ZN]B:101 |
x,y,z |
1_555 |
1 |
1 |
98 |
33.1 |
-17.4 |
0.000 |
0 |
0 |
0 |
0.229 |
| 53 |
204 |
|
C |
5 |
2 |
1943 |
◊ |
A |
-y,x-y,z |
2_555 |
5 |
3 |
1642 |
31.7 |
-0.3 |
0.653 |
0 |
0 |
0 |
0.002 |
| 54 |
205 |
|
[SRO]K:101 |
4 |
1 |
345 |
◊ |
L |
x,y,z |
1_555 |
4 |
2 |
2828 |
31.1 |
-0.1 |
0.579 |
0 |
0 |
0 |
0.005 |
| 55 |
206 |
|
[SRO]E:102 |
2 |
1 |
340 |
◊ |
P |
x,y,z |
1_555 |
5 |
2 |
2860 |
31.1 |
-0.6 |
0.573 |
0 |
0 |
0 |
0.017 |
| 56 |
207 |
|
D |
2 |
2 |
2719 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
1642 |
30.9 |
-0.2 |
0.500 |
0 |
0 |
0 |
0.003 |
| 57 |
208 |
|
T |
3 |
2 |
2981 |
◊ |
O |
-x+y-1/3,-x-2/3,z-2/3 |
6_444 |
4 |
1 |
1991 |
28.5 |
-0.1 |
0.685 |
0 |
0 |
0 |
0.002 |
| 58 |
209 |
|
[SRO]K:101 |
4 |
1 |
345 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
2830 |
26.0 |
-0.6 |
0.607 |
0 |
0 |
0 |
0.021 |
| 59 |
210 |
|
[ZN]T:101 |
1 |
1 |
98 |
f |
X |
x,y,z |
1_555 |
5 |
2 |
2716 |
25.6 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.484 |
| 60 |
211 |
|
a |
2 |
2 |
2050 |
◊ |
O |
-x+y-1/3,-x-2/3,z-2/3 |
6_444 |
3 |
2 |
1991 |
25.0 |
0.3 |
0.762 |
0 |
0 |
0 |
0.000 |
212 |
|
W |
3 |
2 |
2048 |
◊ |
G |
-x+y-1/3,-x-2/3,z-2/3 |
6_444 |
2 |
2 |
2047 |
22.0 |
0.3 |
0.798 |
0 |
0 |
0 |
0.000 |
213 |
|
C |
3 |
2 |
1943 |
◊ |
e |
-y,x-y,z |
2_555 |
2 |
2 |
2106 |
19.4 |
0.3 |
0.766 |
0 |
0 |
0 |
0.000 |
214 |
|
S |
1 |
1 |
2050 |
◊ |
I |
-x+y-1/3,-x-2/3,z-2/3 |
6_444 |
1 |
1 |
2007 |
2.5 |
0.1 |
0.741 |
0 |
0 |
0 |
0.000 |
| Average: |
17.2 |
0.2 |
0.767 |
0 |
0 |
0 |
0.000 |
| 61 |
215 |
|
[SRO]c:101 |
3 |
1 |
341 |
◊ |
f |
-y,x-y,z |
2_555 |
5 |
2 |
2783 |
24.7 |
-0.0 |
0.682 |
0 |
0 |
0 |
0.000 |
216 |
|
[SRO]Q:101 |
3 |
1 |
346 |
◊ |
b |
x,y,z |
1_555 |
4 |
1 |
2986 |
14.7 |
-0.0 |
0.697 |
0 |
0 |
0 |
0.000 |
| Average: |
19.7 |
-0.0 |
0.690 |
0 |
0 |
0 |
0.001 |
| 62 |
217 |
|
[SRO]E:102 |
4 |
1 |
340 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
2661 |
24.7 |
-0.7 |
0.435 |
0 |
0 |
0 |
0.028 |
| 63 |
218 |
|
[CL]F:102 |
1 |
1 |
125 |
f |
[ZN]F:101 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.5 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.246 |
| 64 |
219 |
|
f |
1 |
1 |
2783 |
◊ |
D |
-y,x-y,z |
2_555 |
1 |
1 |
2719 |
19.8 |
0.5 |
0.873 |
0 |
0 |
0 |
0.000 |
| 65 |
220 |
|
b |
1 |
1 |
2986 |
◊ |
T |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
2 |
1 |
2981 |
19.3 |
0.4 |
0.493 |
0 |
0 |
0 |
0.000 |
221 |
|
T |
1 |
1 |
2981 |
◊ |
f |
x,y,z |
1_555 |
1 |
1 |
2783 |
4.3 |
0.1 |
0.784 |
0 |
0 |
0 |
0.000 |
| Average: |
11.8 |
0.2 |
0.639 |
0 |
0 |
0 |
0.000 |
| 66 |
222 |
|
[CL]T:102 |
1 |
1 |
125 |
◊ |
[ZN]T:101 |
x,y,z |
1_555 |
1 |
1 |
98 |
18.9 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.157 |
| 67 |
223 |
|
[CL]H:102 |
1 |
1 |
125 |
f |
[ZN]H:101 |
x,y,z |
1_555 |
1 |
1 |
98 |
18.8 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.162 |
| 68 |
224 |
|
c |
1 |
1 |
1981 |
◊ |
N |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
1 |
1 |
2689 |
16.7 |
0.9 |
0.908 |
0 |
0 |
0 |
0.000 |
| 69 |
225 |
|
Y |
3 |
3 |
1955 |
◊ |
E |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
1 |
1 |
1930 |
15.3 |
-0.6 |
0.332 |
0 |
0 |
0 |
0.000 |
226 |
|
U |
2 |
2 |
1912 |
◊ |
K |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
1 |
1 |
1912 |
6.3 |
-0.2 |
0.537 |
0 |
0 |
0 |
0.000 |
227 |
|
Q |
1 |
1 |
2047 |
◊ |
M |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
1 |
1 |
1967 |
0.7 |
-0.0 |
0.617 |
0 |
0 |
0 |
0.000 |
| Average: |
7.4 |
-0.3 |
0.495 |
0 |
0 |
0 |
0.000 |
| 70 |
228 |
|
Y |
2 |
1 |
1955 |
◊ |
K |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
2 |
1 |
1912 |
14.8 |
-0.5 |
0.449 |
0 |
0 |
0 |
0.000 |
229 |
|
Q |
1 |
1 |
2047 |
◊ |
E |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
2 |
1 |
1930 |
9.0 |
-0.3 |
0.414 |
0 |
0 |
0 |
0.000 |
230 |
|
U |
1 |
1 |
1912 |
◊ |
M |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
1 |
1 |
1967 |
2.7 |
-0.1 |
0.516 |
0 |
0 |
0 |
0.000 |
| Average: |
8.8 |
-0.3 |
0.459 |
0 |
0 |
0 |
0.000 |
| 71 |
231 |
|
O |
3 |
1 |
1991 |
◊ |
[SRO]Q:101 |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
2 |
1 |
346 |
14.2 |
-0.1 |
0.676 |
0 |
0 |
0 |
0.000 |
| 72 |
232 |
|
X |
3 |
1 |
2716 |
◊ |
P |
-x+y-1/3,-x-2/3,z-2/3 |
6_444 |
1 |
1 |
2860 |
13.2 |
0.0 |
0.736 |
0 |
0 |
0 |
0.000 |
| 73 |
233 |
|
b |
2 |
1 |
2986 |
◊ |
A |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
2 |
2 |
1642 |
11.6 |
-0.1 |
0.625 |
0 |
0 |
0 |
0.000 |
| 74 |
234 |
|
R |
1 |
1 |
2602 |
◊ |
E |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
1 |
1 |
1930 |
11.0 |
-0.4 |
0.300 |
0 |
0 |
0 |
0.000 |
235 |
|
Y |
2 |
2 |
1955 |
◊ |
L |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
2 |
2 |
2828 |
6.9 |
0.0 |
0.733 |
0 |
0 |
0 |
0.000 |
236 |
|
Q |
1 |
1 |
2047 |
◊ |
F |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
2 |
1 |
2661 |
3.1 |
-0.1 |
0.586 |
0 |
0 |
0 |
0.000 |
| Average: |
7.0 |
-0.1 |
0.540 |
0 |
0 |
0 |
0.000 |
| 75 |
237 |
|
Q |
1 |
1 |
2047 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
2661 |
10.4 |
-0.0 |
0.538 |
0 |
0 |
0 |
0.000 |
| 76 |
238 |
|
K |
1 |
1 |
1912 |
◊ |
W |
x-1/3,y+1/3,z+1/3 |
4_455 |
1 |
1 |
2048 |
8.7 |
0.2 |
0.820 |
0 |
0 |
0 |
0.000 |
239 |
|
M |
1 |
1 |
1967 |
◊ |
a |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
1 |
1 |
2050 |
8.2 |
0.2 |
0.829 |
0 |
0 |
0 |
0.000 |
240 |
|
E |
1 |
1 |
1930 |
◊ |
e |
x,y,z |
1_555 |
1 |
1 |
2106 |
4.1 |
0.1 |
0.807 |
0 |
0 |
0 |
0.000 |
| Average: |
7.0 |
0.2 |
0.819 |
0 |
0 |
0 |
0.000 |
| 77 |
241 |
|
S |
1 |
1 |
2050 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
1642 |
8.6 |
0.2 |
0.812 |
0 |
0 |
0 |
0.000 |
| 78 |
242 |
|
[SRO]c:101 |
2 |
1 |
341 |
◊ |
G |
-y,x-y,z |
2_555 |
2 |
1 |
2047 |
8.5 |
-0.1 |
0.685 |
0 |
0 |
0 |
0.000 |
| 79 |
243 |
|
C |
1 |
1 |
1943 |
◊ |
T |
x,y,z |
1_555 |
1 |
1 |
2981 |
7.8 |
0.4 |
0.855 |
0 |
0 |
0 |
0.000 |
244 |
|
G |
1 |
1 |
2047 |
◊ |
f |
x,y,z |
1_555 |
1 |
1 |
2783 |
5.8 |
0.3 |
0.833 |
0 |
0 |
0 |
0.000 |
245 |
|
O |
1 |
1 |
1991 |
◊ |
b |
-x+y-1/3,-x-2/3,z+1/3 |
6_445 |
1 |
1 |
2986 |
2.3 |
0.1 |
0.774 |
0 |
0 |
0 |
0.000 |
| Average: |
5.3 |
0.3 |
0.821 |
0 |
0 |
0 |
0.000 |
| 80 |
246 |
|
I |
2 |
1 |
2007 |
◊ |
X |
x-1/3,y+1/3,z+1/3 |
4_455 |
1 |
1 |
2716 |
7.0 |
0.2 |
0.764 |
0 |
0 |
0 |
0.000 |
|