| ## |
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 |
391 |
94 |
12788 |
◊ |
E |
x,y,z |
1_555 |
400 |
97 |
13300 |
3581.8 |
-46.0 |
0.034 |
35 |
3 |
0 |
0.418 |
2 |
|
B |
383 |
94 |
13101 |
◊ |
A |
x,y,z |
1_555 |
379 |
94 |
13181 |
3417.1 |
-51.9 |
0.006 |
28 |
0 |
0 |
0.418 |
3 |
|
D |
370 |
93 |
12354 |
◊ |
C |
x,y,z |
1_555 |
378 |
94 |
12335 |
3390.3 |
-48.6 |
0.008 |
25 |
1 |
0 |
0.418 |
| Average: |
3463.1 |
-48.8 |
0.016 |
29 |
1 |
0 |
0.418 |
| 2 |
4 |
|
C |
163 |
39 |
12335 |
◊ |
B |
x,y,z |
1_555 |
162 |
36 |
13101 |
1504.6 |
-14.5 |
0.246 |
6 |
2 |
0 |
0.175 |
5 |
|
E |
161 |
37 |
13300 |
◊ |
D |
x,y,z |
1_555 |
164 |
39 |
12354 |
1493.4 |
-15.6 |
0.196 |
4 |
4 |
0 |
0.175 |
6 |
|
F |
160 |
39 |
12788 |
◊ |
A |
x,y,z |
1_555 |
157 |
37 |
13181 |
1463.6 |
-15.4 |
0.240 |
9 |
2 |
0 |
0.175 |
| Average: |
1487.2 |
-15.2 |
0.228 |
6 |
3 |
0 |
0.175 |
| 3 |
7 |
|
B |
48 |
17 |
13101 |
x |
F |
-y+1,x,z |
3_655 |
41 |
10 |
12788 |
393.2 |
-1.9 |
0.470 |
2 |
0 |
0 |
0.000 |
8 |
|
D |
17 |
7 |
12354 |
x |
D |
-y+1,x,z |
3_655 |
16 |
6 |
12354 |
157.8 |
-0.2 |
0.475 |
0 |
1 |
0 |
0.000 |
| Average: |
275.5 |
-1.0 |
0.472 |
1 |
1 |
0 |
0.000 |
| 4 |
9 |
|
E |
35 |
15 |
13300 |
◊ |
A |
-y+1/2,x+1/2,z+1/2 |
7_555 |
36 |
15 |
13181 |
339.4 |
-2.8 |
0.437 |
1 |
0 |
0 |
0.000 |
| 5 |
10 |
|
A |
38 |
12 |
13181 |
◊ |
B |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
36 |
10 |
13101 |
320.9 |
1.6 |
0.824 |
3 |
2 |
0 |
0.000 |
| 6 |
11 |
|
F |
33 |
9 |
12788 |
◊ |
A |
-y+1/2,x+1/2,z+1/2 |
7_555 |
34 |
10 |
13181 |
313.4 |
1.6 |
0.812 |
6 |
4 |
0 |
0.000 |
12 |
|
E |
31 |
10 |
13300 |
◊ |
B |
-y+1/2,x+1/2,z+1/2 |
7_555 |
27 |
6 |
13101 |
285.2 |
0.3 |
0.644 |
1 |
4 |
0 |
0.000 |
| Average: |
299.3 |
0.9 |
0.728 |
4 |
4 |
0 |
0.000 |
| 7 |
13 |
|
F |
35 |
9 |
12788 |
◊ |
D |
x,y,z-1 |
1_554 |
36 |
11 |
12354 |
292.6 |
1.3 |
0.788 |
0 |
1 |
0 |
0.000 |
| 8 |
14 |
|
B |
24 |
9 |
13101 |
x |
B |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
18 |
8 |
13101 |
248.6 |
0.7 |
0.741 |
1 |
1 |
0 |
0.000 |
| 9 |
15 |
|
A |
18 |
7 |
13181 |
◊ |
D |
x,y,z-1 |
1_554 |
19 |
5 |
12354 |
169.4 |
0.7 |
0.696 |
0 |
0 |
0 |
0.000 |
| 10 |
16 |
|
B |
11 |
3 |
13101 |
◊ |
D |
x,y,z-1 |
1_554 |
14 |
3 |
12354 |
125.5 |
0.8 |
0.742 |
1 |
0 |
0 |
0.000 |
| 11 |
17 |
|
B |
13 |
4 |
13101 |
◊ |
E |
-y+1,x,z |
3_655 |
9 |
2 |
13300 |
114.5 |
0.1 |
0.600 |
0 |
1 |
0 |
0.000 |
| 12 |
18 |
|
F |
13 |
5 |
12788 |
◊ |
C |
x,y,z-1 |
1_554 |
12 |
4 |
12335 |
114.4 |
-0.7 |
0.426 |
0 |
1 |
0 |
0.000 |
| 13 |
19 |
|
A |
14 |
5 |
13181 |
◊ |
C |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
10 |
5 |
12335 |
108.5 |
0.9 |
0.771 |
0 |
0 |
0 |
0.000 |
| 14 |
20 |
|
C |
13 |
3 |
12335 |
◊ |
F |
-y+1,x,z |
3_655 |
10 |
3 |
12788 |
94.9 |
-0.6 |
0.542 |
0 |
0 |
0 |
0.000 |
| 15 |
21 |
|
F |
9 |
4 |
12788 |
◊ |
B |
-y+1/2,x+1/2,z+1/2 |
7_555 |
10 |
5 |
13101 |
87.7 |
1.0 |
0.796 |
0 |
0 |
0 |
0.000 |
| 16 |
22 |
|
[FMT]D:303 |
3 |
1 |
149 |
◊ |
D |
x,y,z |
1_555 |
11 |
6 |
12354 |
83.5 |
0.9 |
0.482 |
0 |
0 |
0 |
0.000 |
| 17 |
23 |
|
[FMT]A:305 |
3 |
1 |
149 |
◊ |
A |
x,y,z |
1_555 |
15 |
8 |
13181 |
82.5 |
-0.2 |
0.391 |
1 |
0 |
0 |
0.008 |
24 |
|
[FMT]B:302 |
3 |
1 |
149 |
◊ |
B |
x,y,z |
1_555 |
14 |
8 |
13101 |
82.5 |
-0.2 |
0.385 |
1 |
0 |
0 |
0.008 |
25 |
|
[FMT]D:302 |
3 |
1 |
148 |
◊ |
D |
x,y,z |
1_555 |
15 |
8 |
12354 |
81.7 |
-0.2 |
0.382 |
1 |
0 |
0 |
0.008 |
| Average: |
82.2 |
-0.2 |
0.386 |
1 |
0 |
0 |
0.008 |
| 18 |
26 |
|
[FMT]C:305 |
3 |
1 |
149 |
◊ |
C |
x,y,z |
1_555 |
14 |
8 |
12335 |
82.0 |
-0.2 |
0.383 |
1 |
0 |
0 |
0.005 |
| 19 |
27 |
|
[FMT]E:304 |
3 |
1 |
149 |
◊ |
E |
x,y,z |
1_555 |
14 |
8 |
13300 |
81.6 |
-0.2 |
0.388 |
1 |
0 |
0 |
0.004 |
| 20 |
28 |
|
[FMT]F:302 |
3 |
1 |
148 |
◊ |
F |
x,y,z |
1_555 |
14 |
8 |
12788 |
80.3 |
-0.2 |
0.389 |
1 |
0 |
0 |
0.004 |
| 21 |
29 |
|
[FMT]E:308 |
3 |
1 |
149 |
◊ |
E |
x,y,z |
1_555 |
19 |
10 |
13300 |
79.1 |
0.9 |
0.764 |
0 |
0 |
0 |
0.000 |
| 22 |
30 |
|
[CL]E:302 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
16 |
7 |
13300 |
78.9 |
-11.9 |
0.000 |
0 |
0 |
0 |
0.107 |
31 |
|
[CL]A:302 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
13181 |
73.7 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.107 |
| Average: |
76.3 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.107 |
| 23 |
32 |
|
[FMT]A:306 |
3 |
1 |
150 |
◊ |
A |
x,y,z |
1_555 |
18 |
10 |
13181 |
76.5 |
0.8 |
0.770 |
2 |
0 |
0 |
0.000 |
33 |
|
[FMT]B:304 |
3 |
1 |
149 |
◊ |
B |
x,y,z |
1_555 |
16 |
10 |
13101 |
76.2 |
0.9 |
0.463 |
1 |
0 |
0 |
0.000 |
| Average: |
76.3 |
0.9 |
0.616 |
2 |
0 |
0 |
0.000 |
| 24 |
34 |
|
B |
10 |
4 |
13101 |
◊ |
C |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
7 |
3 |
12335 |
75.7 |
-0.3 |
0.424 |
0 |
0 |
0 |
0.000 |
| 25 |
35 |
|
B |
6 |
3 |
13101 |
◊ |
C |
x,y,z-1 |
1_554 |
12 |
4 |
12335 |
75.3 |
0.1 |
0.636 |
0 |
0 |
0 |
0.000 |
| 26 |
36 |
|
[FMT]B:305 |
3 |
1 |
149 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
13101 |
73.6 |
1.6 |
0.810 |
2 |
0 |
0 |
0.000 |
37 |
|
[FMT]F:303 |
3 |
1 |
149 |
◊ |
F |
x,y,z |
1_555 |
10 |
3 |
12788 |
70.4 |
1.4 |
0.491 |
2 |
0 |
0 |
0.000 |
| Average: |
72.0 |
1.5 |
0.651 |
2 |
0 |
0 |
0.000 |
| 27 |
38 |
|
[FMT]E:307 |
3 |
1 |
149 |
◊ |
E |
x,y,z |
1_555 |
12 |
4 |
13300 |
71.4 |
1.4 |
0.488 |
2 |
0 |
0 |
0.000 |
| 28 |
39 |
|
[FMT]C:306 |
3 |
1 |
149 |
◊ |
D |
x,y,z |
1_555 |
11 |
4 |
12354 |
71.3 |
1.7 |
0.799 |
2 |
0 |
0 |
0.000 |
| 29 |
40 |
|
A |
12 |
5 |
13181 |
f |
[FMT]B:306 |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
3 |
1 |
149 |
71.1 |
0.2 |
0.652 |
2 |
0 |
0 |
0.006 |
| 30 |
41 |
|
[FMT]B:303 |
3 |
1 |
149 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
13181 |
63.0 |
-0.3 |
0.569 |
1 |
0 |
0 |
0.012 |
42 |
|
[FMT]A:304 |
3 |
1 |
149 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
13101 |
62.9 |
-0.3 |
0.567 |
2 |
0 |
0 |
0.012 |
| Average: |
63.0 |
-0.3 |
0.568 |
2 |
0 |
0 |
0.012 |
| 31 |
43 |
|
[FMT]E:305 |
3 |
1 |
148 |
f |
E |
x,y,z |
1_555 |
15 |
6 |
13300 |
62.7 |
-0.3 |
0.569 |
1 |
0 |
0 |
0.007 |
| 32 |
44 |
|
[FMT]E:306 |
3 |
1 |
149 |
f |
F |
x,y,z |
1_555 |
14 |
6 |
12788 |
62.6 |
-0.3 |
0.567 |
2 |
0 |
0 |
0.010 |
| 33 |
45 |
|
[FMT]C:303 |
3 |
1 |
148 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
12354 |
62.4 |
-0.3 |
0.559 |
1 |
0 |
0 |
0.007 |
| 34 |
46 |
|
[FMT]C:304 |
3 |
1 |
148 |
f |
C |
x,y,z |
1_555 |
15 |
6 |
12335 |
61.7 |
-0.3 |
0.570 |
1 |
0 |
0 |
0.007 |
| 35 |
47 |
|
[CL]C:302 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
12335 |
52.0 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.078 |
48 |
|
[CL]A:303 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
10 |
5 |
13101 |
49.5 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.078 |
49 |
|
[CL]A:303 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
10 |
5 |
13181 |
49.4 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.078 |
50 |
|
[CL]E:303 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
9 |
4 |
12788 |
49.0 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.078 |
51 |
|
[CL]E:303 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
9 |
4 |
13300 |
48.9 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.078 |
52 |
|
[CL]C:302 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
9 |
4 |
12354 |
47.5 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.078 |
| Average: |
49.4 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.078 |
| 36 |
53 |
|
[FMT]F:303 |
3 |
1 |
149 |
f |
E |
x,y,z |
1_555 |
9 |
5 |
13300 |
50.0 |
-0.5 |
0.406 |
0 |
0 |
0 |
0.004 |
54 |
|
[FMT]B:305 |
3 |
1 |
149 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
13181 |
48.7 |
-0.4 |
0.408 |
0 |
0 |
0 |
0.004 |
| Average: |
49.3 |
-0.5 |
0.407 |
0 |
0 |
0 |
0.004 |
| 37 |
55 |
|
[FMT]C:306 |
3 |
1 |
149 |
f |
C |
x,y,z |
1_555 |
9 |
5 |
12335 |
49.5 |
-0.5 |
0.400 |
0 |
0 |
0 |
0.005 |
| 38 |
56 |
|
[FMT]E:307 |
3 |
1 |
149 |
f |
F |
x,y,z |
1_555 |
9 |
5 |
12788 |
47.7 |
-0.4 |
0.412 |
0 |
0 |
0 |
0.004 |
| 39 |
57 |
|
[FMT]A:304 |
3 |
1 |
149 |
◊ |
A |
x,y,z |
1_555 |
11 |
3 |
13181 |
45.2 |
-0.5 |
0.372 |
1 |
0 |
0 |
0.012 |
58 |
|
[FMT]B:303 |
3 |
1 |
149 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
13101 |
45.1 |
-0.5 |
0.369 |
1 |
0 |
0 |
0.012 |
| Average: |
45.2 |
-0.5 |
0.371 |
1 |
0 |
0 |
0.012 |
| 40 |
59 |
|
[FMT]C:303 |
3 |
1 |
148 |
◊ |
C |
x,y,z |
1_555 |
10 |
3 |
12335 |
44.9 |
-0.5 |
0.361 |
1 |
0 |
0 |
0.006 |
| 41 |
60 |
|
[FMT]E:305 |
3 |
1 |
148 |
◊ |
F |
x,y,z |
1_555 |
11 |
3 |
12788 |
44.9 |
-0.5 |
0.371 |
1 |
0 |
0 |
0.006 |
| 42 |
61 |
|
[FMT]E:306 |
3 |
1 |
149 |
◊ |
E |
x,y,z |
1_555 |
11 |
3 |
13300 |
44.7 |
-0.5 |
0.371 |
1 |
0 |
0 |
0.006 |
| 43 |
62 |
|
E |
6 |
3 |
13300 |
◊ |
A |
x,y,z |
1_555 |
9 |
5 |
13181 |
44.6 |
2.0 |
0.917 |
0 |
0 |
0 |
0.000 |
63 |
|
C |
6 |
4 |
12335 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
13181 |
42.0 |
1.9 |
0.924 |
0 |
0 |
0 |
0.000 |
64 |
|
F |
6 |
4 |
12788 |
◊ |
B |
x,y,z |
1_555 |
5 |
4 |
13101 |
35.8 |
1.6 |
0.900 |
0 |
0 |
0 |
0.000 |
65 |
|
E |
4 |
2 |
13300 |
◊ |
C |
x,y,z |
1_555 |
4 |
3 |
12335 |
16.2 |
0.4 |
0.688 |
0 |
0 |
0 |
0.000 |
66 |
|
F |
3 |
3 |
12788 |
◊ |
D |
x,y,z |
1_555 |
4 |
3 |
12354 |
12.8 |
0.5 |
0.755 |
0 |
0 |
0 |
0.000 |
67 |
|
D |
4 |
4 |
12354 |
◊ |
B |
x,y,z |
1_555 |
4 |
4 |
13101 |
8.5 |
0.4 |
0.731 |
0 |
0 |
0 |
0.000 |
| Average: |
26.6 |
1.1 |
0.819 |
0 |
0 |
0 |
0.000 |
| 44 |
68 |
|
[FMT]C:304 |
3 |
1 |
148 |
◊ |
D |
x,y,z |
1_555 |
11 |
3 |
12354 |
44.0 |
-0.5 |
0.370 |
1 |
0 |
0 |
0.006 |
| 45 |
69 |
|
A |
8 |
4 |
13181 |
◊ |
C |
x,y,z-1 |
1_554 |
7 |
4 |
12335 |
40.9 |
-0.5 |
0.355 |
0 |
0 |
0 |
0.000 |
| 46 |
70 |
|
[ZN]A:301 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
4 |
3 |
13181 |
40.2 |
-31.5 |
0.000 |
0 |
0 |
0 |
0.621 |
71 |
|
[ZN]D:301 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
4 |
3 |
12354 |
40.2 |
-31.5 |
0.000 |
0 |
0 |
0 |
0.621 |
72 |
|
[ZN]B:301 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
5 |
4 |
13101 |
40.1 |
-31.3 |
0.000 |
0 |
0 |
0 |
0.621 |
73 |
|
[ZN]E:301 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
3 |
3 |
13300 |
40.0 |
-31.2 |
0.000 |
0 |
0 |
0 |
0.621 |
74 |
|
[ZN]F:301 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
4 |
4 |
12788 |
39.9 |
-31.2 |
0.000 |
0 |
0 |
0 |
0.621 |
75 |
|
[ZN]C:301 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
4 |
3 |
12335 |
38.9 |
-30.6 |
0.000 |
0 |
0 |
0 |
0.621 |
| Average: |
39.9 |
-31.2 |
0.000 |
0 |
0 |
0 |
0.621 |
| 47 |
76 |
|
[FMT]F:302 |
2 |
1 |
148 |
f |
E |
x,y,z |
1_555 |
7 |
3 |
13300 |
37.6 |
-0.8 |
0.428 |
0 |
0 |
0 |
0.008 |
| 48 |
77 |
|
C |
7 |
5 |
12335 |
◊ |
E |
-y+1,x,z |
3_655 |
7 |
2 |
13300 |
36.2 |
-0.2 |
0.573 |
0 |
0 |
0 |
0.000 |
| 49 |
78 |
|
[FMT]A:305 |
2 |
1 |
149 |
f |
B |
x,y,z |
1_555 |
6 |
2 |
13101 |
36.0 |
-0.8 |
0.399 |
0 |
0 |
0 |
0.016 |
79 |
|
[FMT]B:302 |
2 |
1 |
149 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
13181 |
35.4 |
-0.8 |
0.440 |
0 |
0 |
0 |
0.016 |
80 |
|
[FMT]D:302 |
2 |
1 |
148 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
12335 |
35.0 |
-0.8 |
0.416 |
0 |
0 |
0 |
0.016 |
| Average: |
35.5 |
-0.8 |
0.418 |
0 |
0 |
0 |
0.016 |
| 50 |
81 |
|
[FMT]E:304 |
2 |
1 |
149 |
f |
F |
x,y,z |
1_555 |
7 |
3 |
12788 |
35.8 |
-0.8 |
0.442 |
0 |
0 |
0 |
0.007 |
| 51 |
82 |
|
[FMT]D:303 |
3 |
1 |
149 |
f |
C |
x,y,z |
1_555 |
2 |
2 |
12335 |
35.4 |
-0.4 |
0.172 |
0 |
0 |
0 |
0.004 |
| 52 |
83 |
|
[FMT]C:305 |
2 |
1 |
149 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
12354 |
34.9 |
-0.8 |
0.413 |
0 |
0 |
0 |
0.007 |
| 53 |
84 |
|
[FMT]B:306 |
2 |
1 |
149 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
13101 |
34.1 |
0.8 |
0.724 |
2 |
0 |
0 |
0.000 |
| 54 |
85 |
|
[FMT]B:304 |
3 |
1 |
149 |
f |
A |
x,y,z |
1_555 |
3 |
2 |
13181 |
30.7 |
-0.6 |
0.219 |
0 |
0 |
0 |
0.006 |
| 55 |
86 |
|
[FMT]A:306 |
3 |
1 |
150 |
f |
B |
x,y,z |
1_555 |
3 |
2 |
13101 |
30.7 |
-0.6 |
0.205 |
0 |
0 |
0 |
0.006 |
| 56 |
87 |
|
[FMT]E:308 |
3 |
1 |
149 |
f |
F |
x,y,z |
1_555 |
3 |
2 |
12788 |
30.6 |
-0.7 |
0.220 |
0 |
0 |
0 |
0.006 |
| 57 |
88 |
|
A |
2 |
1 |
13181 |
x |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
3 |
1 |
13181 |
22.4 |
0.1 |
0.646 |
0 |
1 |
0 |
0.000 |
| 58 |
89 |
|
[FMT]E:306 |
3 |
1 |
149 |
f |
[ZN]F:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
17.7 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.106 |
90 |
|
[FMT]C:304 |
3 |
1 |
148 |
f |
[ZN]C:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
17.3 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.106 |
91 |
|
[FMT]C:303 |
3 |
1 |
148 |
f |
[ZN]D:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
17.0 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.106 |
| Average: |
17.3 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.106 |
| 59 |
92 |
|
[FMT]E:305 |
3 |
1 |
148 |
f |
[ZN]E:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
17.2 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.095 |
93 |
|
[FMT]A:304 |
3 |
1 |
149 |
f |
[ZN]B:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
17.2 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.095 |
94 |
|
[FMT]B:303 |
3 |
1 |
149 |
f |
[ZN]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
17.1 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.095 |
| Average: |
17.2 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.095 |
| 60 |
95 |
|
[CL]A:302 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
2 |
2 |
12788 |
15.7 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.008 |
| 61 |
96 |
|
[FMT]B:306 |
1 |
1 |
149 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
13181 |
14.8 |
-0.3 |
0.381 |
0 |
0 |
0 |
0.000 |
| 62 |
97 |
|
B |
1 |
1 |
13101 |
◊ |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
2 |
1 |
13181 |
2.8 |
0.1 |
0.736 |
0 |
0 |
0 |
0.000 |
| 63 |
98 |
|
[ZN]C:301 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
12354 |
2.2 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.005 |
99 |
|
[ZN]E:301 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
12788 |
0.2 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.005 |
| Average: |
1.2 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.005 |
| 64 |
100 |
|
[FMT]F:302 |
1 |
1 |
148 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
13181 |
0.2 |
-0.0 |
0.462 |
0 |
0 |
0 |
0.000 |
|