| ## |
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 |
|
C |
108 |
28 |
14779 |
◊ |
A |
x,y,z |
1_555 |
110 |
29 |
15429 |
931.0 |
-0.9 |
0.720 |
14 |
17 |
0 |
0.000 |
2 |
|
D |
103 |
25 |
14813 |
◊ |
B |
x,y,z |
1_555 |
104 |
26 |
14965 |
840.6 |
-2.5 |
0.588 |
14 |
13 |
0 |
0.000 |
| Average: |
885.8 |
-1.7 |
0.654 |
14 |
15 |
0 |
0.000 |
| 2 |
3 |
|
B |
67 |
22 |
14965 |
◊ |
A |
x,y,z |
1_555 |
71 |
21 |
15429 |
621.8 |
1.3 |
0.775 |
12 |
8 |
0 |
0.000 |
4 |
|
D |
62 |
20 |
14813 |
◊ |
C |
x,y,z |
1_555 |
61 |
19 |
14779 |
599.8 |
1.5 |
0.782 |
12 |
8 |
0 |
0.000 |
| Average: |
610.8 |
1.4 |
0.779 |
12 |
8 |
0 |
0.000 |
| 3 |
5 |
|
[4I7]A:513 |
42 |
1 |
769 |
f |
A |
x,y,z |
1_555 |
69 |
26 |
15429 |
534.4 |
-1.3 |
0.201 |
3 |
0 |
0 |
0.018 |
6 |
|
[4I7]C:508 |
42 |
1 |
775 |
f |
C |
x,y,z |
1_555 |
70 |
26 |
14779 |
519.1 |
-0.8 |
0.262 |
3 |
0 |
0 |
0.018 |
7 |
|
[4I7]D:520 |
42 |
1 |
773 |
f |
D |
x,y,z |
1_555 |
70 |
25 |
14813 |
511.0 |
-1.2 |
0.197 |
3 |
0 |
0 |
0.018 |
8 |
|
[4I7]B:513 |
40 |
1 |
770 |
f |
B |
x,y,z |
1_555 |
71 |
26 |
14965 |
501.0 |
-0.1 |
0.308 |
3 |
0 |
0 |
0.018 |
| Average: |
516.4 |
-0.9 |
0.242 |
3 |
0 |
0 |
0.018 |
| 4 |
9 |
|
B |
35 |
9 |
14965 |
◊ |
A |
-x-1/2,-y+2,z-1/2 |
2_474 |
34 |
10 |
15429 |
307.8 |
0.1 |
0.648 |
5 |
0 |
0 |
0.000 |
| 5 |
10 |
|
D |
22 |
7 |
14813 |
◊ |
C |
-x+1/2,-y+2,z-1/2 |
2_574 |
30 |
8 |
14779 |
243.6 |
-1.0 |
0.516 |
3 |
0 |
0 |
0.000 |
| 6 |
11 |
|
D |
21 |
5 |
14813 |
◊ |
A |
x,y,z |
1_555 |
21 |
5 |
15429 |
212.0 |
3.1 |
0.912 |
8 |
10 |
0 |
0.000 |
| 7 |
12 |
|
[EPE]A:510 |
14 |
1 |
397 |
f |
A |
x,y,z |
1_555 |
23 |
7 |
15429 |
182.9 |
3.9 |
0.140 |
4 |
0 |
0 |
0.000 |
13 |
|
[EPE]B:510 |
14 |
1 |
396 |
f |
B |
x,y,z |
1_555 |
23 |
7 |
14965 |
175.4 |
4.1 |
0.060 |
4 |
0 |
0 |
0.000 |
| Average: |
179.2 |
4.0 |
0.100 |
4 |
0 |
0 |
0.000 |
| 8 |
14 |
|
[EPE]C:505 |
14 |
1 |
403 |
f |
C |
x,y,z |
1_555 |
19 |
7 |
14779 |
182.6 |
4.6 |
0.056 |
4 |
0 |
0 |
0.000 |
| 9 |
15 |
|
[EPE]D:516 |
13 |
1 |
394 |
f |
D |
x,y,z |
1_555 |
21 |
7 |
14813 |
171.4 |
3.5 |
0.145 |
3 |
0 |
0 |
0.000 |
| 10 |
16 |
|
[PEG]D:511 |
7 |
1 |
254 |
f |
D |
x,y,z |
1_555 |
20 |
11 |
14813 |
150.7 |
3.5 |
0.389 |
1 |
0 |
0 |
0.000 |
| 11 |
17 |
|
C |
10 |
4 |
14779 |
◊ |
B |
x,y,z |
1_555 |
13 |
6 |
14965 |
112.6 |
1.7 |
0.857 |
0 |
1 |
0 |
0.000 |
| 12 |
18 |
|
[EDO]A:506 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
16 |
9 |
15429 |
112.5 |
3.3 |
0.410 |
2 |
0 |
0 |
0.000 |
| 13 |
19 |
|
[EDO]C:504 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
14 |
9 |
14779 |
110.2 |
3.5 |
0.444 |
4 |
0 |
0 |
0.000 |
| 14 |
20 |
|
[EDO]D:505 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
20 |
9 |
14813 |
108.8 |
3.5 |
0.497 |
2 |
0 |
0 |
0.000 |
| 15 |
21 |
|
[EDO]D:519 |
4 |
1 |
181 |
f |
D |
x,y,z |
1_555 |
18 |
7 |
14813 |
106.8 |
3.0 |
0.364 |
0 |
0 |
0 |
0.000 |
| 16 |
22 |
|
[EDO]B:504 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
14965 |
106.2 |
3.3 |
0.498 |
3 |
0 |
0 |
0.000 |
| 17 |
23 |
|
[EDO]A:503 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
15429 |
105.3 |
3.8 |
0.520 |
3 |
0 |
0 |
0.000 |
| 18 |
24 |
|
[EDO]B:503 |
4 |
1 |
181 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
14965 |
105.1 |
1.8 |
0.323 |
1 |
0 |
0 |
0.000 |
| 19 |
25 |
|
[EDO]D:508 |
4 |
1 |
180 |
f |
D |
x,y,z |
1_555 |
15 |
7 |
14813 |
104.3 |
3.4 |
0.474 |
1 |
0 |
0 |
0.000 |
| 20 |
26 |
|
[EDO]D:503 |
4 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
17 |
6 |
14813 |
102.6 |
2.7 |
0.343 |
1 |
0 |
0 |
0.000 |
| 21 |
27 |
|
[EDO]A:512 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
15429 |
97.2 |
3.2 |
0.504 |
3 |
0 |
0 |
0.000 |
| 22 |
28 |
|
[EDO]A:508 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
19 |
7 |
15429 |
97.1 |
1.6 |
0.230 |
3 |
0 |
0 |
0.000 |
| 23 |
29 |
|
[EDO]D:507 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
16 |
7 |
14813 |
96.3 |
2.1 |
0.235 |
2 |
0 |
0 |
0.000 |
| 24 |
30 |
|
[PEG]D:512 |
7 |
1 |
252 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
14813 |
96.2 |
2.2 |
0.220 |
0 |
0 |
0 |
0.000 |
| 25 |
31 |
|
[EDO]A:504 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
15 |
7 |
15429 |
93.6 |
1.9 |
0.253 |
2 |
0 |
0 |
0.000 |
| 26 |
32 |
|
[EDO]D:513 |
4 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
16 |
5 |
14813 |
91.8 |
2.4 |
0.277 |
1 |
0 |
0 |
0.000 |
| 27 |
33 |
|
[EDO]A:507 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
13 |
6 |
14779 |
91.7 |
2.0 |
0.250 |
0 |
0 |
0 |
0.000 |
| 28 |
34 |
|
[EDO]D:509 |
4 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
15 |
4 |
14813 |
90.1 |
2.6 |
0.367 |
0 |
0 |
0 |
0.000 |
| 29 |
35 |
|
[EDO]D:514 |
4 |
1 |
181 |
f |
D |
x,y,z |
1_555 |
16 |
7 |
14813 |
89.6 |
2.4 |
0.284 |
2 |
0 |
0 |
0.000 |
| 30 |
36 |
|
[EDO]B:512 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
12 |
9 |
14813 |
87.6 |
2.8 |
0.471 |
1 |
0 |
0 |
0.000 |
| 31 |
37 |
|
[EDO]A:505 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
15429 |
87.6 |
3.1 |
0.312 |
3 |
0 |
0 |
0.000 |
| 32 |
38 |
|
[EDO]C:509 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
13 |
6 |
14779 |
86.7 |
2.0 |
0.284 |
2 |
0 |
0 |
0.000 |
| 33 |
39 |
|
[EDO]C:503 |
4 |
1 |
181 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
14779 |
86.7 |
2.4 |
0.291 |
2 |
0 |
0 |
0.000 |
| 34 |
40 |
|
[EDO]C:506 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
12 |
9 |
15429 |
85.3 |
2.2 |
0.400 |
1 |
0 |
0 |
0.000 |
| 35 |
41 |
|
[EDO]D:504 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
13 |
4 |
14813 |
84.6 |
2.6 |
0.302 |
3 |
0 |
0 |
0.000 |
| 36 |
42 |
|
[EDO]B:505 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
13 |
5 |
14965 |
84.3 |
2.2 |
0.280 |
0 |
0 |
0 |
0.000 |
| 37 |
43 |
|
[EDO]D:515 |
4 |
1 |
182 |
◊ |
C |
x,y,z |
1_555 |
17 |
7 |
14779 |
83.8 |
2.3 |
0.411 |
0 |
0 |
0 |
0.000 |
| 38 |
44 |
|
[EDO]C:507 |
4 |
1 |
180 |
◊ |
C |
x,y,z |
1_555 |
11 |
6 |
14779 |
83.4 |
2.9 |
0.541 |
1 |
0 |
0 |
0.000 |
| 39 |
45 |
|
[EDO]B:511 |
4 |
1 |
181 |
◊ |
B |
x,y,z |
1_555 |
12 |
7 |
14965 |
82.9 |
2.1 |
0.441 |
1 |
0 |
0 |
0.000 |
| 40 |
46 |
|
[EDO]D:521 |
4 |
1 |
182 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
14965 |
82.3 |
1.5 |
0.709 |
0 |
0 |
0 |
0.000 |
| 41 |
47 |
|
[EDO]D:517 |
4 |
1 |
182 |
◊ |
D |
x,y,z |
1_555 |
13 |
5 |
14813 |
79.3 |
1.2 |
0.653 |
0 |
0 |
0 |
0.000 |
| 42 |
48 |
|
[EDO]B:508 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
14965 |
77.7 |
2.3 |
0.263 |
1 |
0 |
0 |
0.000 |
| 43 |
49 |
|
[EDO]D:506 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
14813 |
77.3 |
1.0 |
0.558 |
0 |
0 |
0 |
0.000 |
| 44 |
50 |
|
[EDO]B:506 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
14965 |
74.7 |
1.8 |
0.241 |
2 |
0 |
0 |
0.000 |
| 45 |
51 |
|
[EDO]A:509 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
11 |
8 |
14779 |
74.2 |
2.0 |
0.434 |
1 |
0 |
0 |
0.000 |
| 46 |
52 |
|
[EDO]B:509 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
14965 |
74.0 |
1.3 |
0.588 |
0 |
0 |
0 |
0.000 |
| 47 |
53 |
|
[EDO]A:511 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
15429 |
73.8 |
2.0 |
0.292 |
5 |
0 |
0 |
0.000 |
| 48 |
54 |
|
[EDO]B:507 |
4 |
1 |
180 |
f |
D |
x,y,z |
1_555 |
9 |
5 |
14813 |
73.5 |
1.1 |
0.589 |
1 |
0 |
0 |
0.000 |
| 49 |
55 |
|
[EDO]D:518 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
18 |
6 |
14813 |
72.9 |
1.6 |
0.235 |
0 |
0 |
0 |
0.000 |
| 50 |
56 |
|
[EDO]C:506 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
7 |
4 |
14779 |
66.8 |
1.8 |
0.903 |
2 |
0 |
0 |
0.000 |
| 51 |
57 |
|
[EDO]B:511 |
4 |
1 |
181 |
f |
D |
x,y,z |
1_555 |
11 |
4 |
14813 |
65.6 |
1.5 |
0.245 |
1 |
0 |
0 |
0.000 |
| 52 |
58 |
|
[EDO]D:515 |
4 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
7 |
3 |
14813 |
65.5 |
2.2 |
0.321 |
3 |
0 |
0 |
0.000 |
| 53 |
59 |
|
[EDO]B:512 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
14965 |
64.7 |
1.8 |
0.892 |
3 |
0 |
0 |
0.000 |
| 54 |
60 |
|
[EDO]A:509 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
15429 |
59.8 |
1.6 |
0.906 |
2 |
0 |
0 |
0.000 |
| 55 |
61 |
|
[MG]D:502 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
14 |
8 |
14813 |
53.5 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.052 |
62 |
|
[MG]C:502 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
16 |
9 |
14779 |
52.3 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.052 |
63 |
|
[MG]B:502 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
15 |
8 |
14965 |
52.3 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.052 |
64 |
|
[MG]A:502 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
14 |
8 |
15429 |
51.8 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.052 |
| Average: |
52.5 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.052 |
| 56 |
65 |
|
[EDO]A:505 |
3 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
14965 |
49.0 |
1.5 |
0.283 |
0 |
0 |
0 |
0.000 |
| 57 |
66 |
|
[EDO]C:507 |
4 |
1 |
180 |
f |
A |
x,y,z |
1_555 |
8 |
2 |
15429 |
48.6 |
0.7 |
0.692 |
1 |
0 |
0 |
0.000 |
| 58 |
67 |
|
[4I7]B:513 |
9 |
1 |
770 |
f |
[EDO]B:503 |
x,y,z |
1_555 |
3 |
1 |
181 |
47.5 |
1.7 |
0.228 |
0 |
0 |
0 |
0.000 |
| 59 |
68 |
|
[EDO]B:507 |
3 |
1 |
180 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
14965 |
47.4 |
1.7 |
0.287 |
0 |
0 |
0 |
0.000 |
| 60 |
69 |
|
[EDO]B:505 |
3 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
15429 |
47.3 |
1.3 |
0.257 |
0 |
0 |
0 |
0.000 |
| 61 |
70 |
|
[EDO]D:510 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
3 |
1 |
14813 |
44.8 |
1.2 |
0.946 |
2 |
0 |
0 |
0.000 |
| 62 |
71 |
|
[EDO]D:504 |
3 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
14779 |
44.4 |
1.5 |
0.285 |
0 |
0 |
0 |
0.000 |
| 63 |
72 |
|
[4I7]D:520 |
8 |
1 |
773 |
f |
[EDO]D:503 |
x,y,z |
1_555 |
4 |
1 |
182 |
43.8 |
1.0 |
0.688 |
0 |
0 |
0 |
0.000 |
| 64 |
73 |
|
[EDO]A:512 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
14779 |
42.6 |
2.0 |
0.976 |
1 |
0 |
0 |
0.000 |
| 65 |
74 |
|
[ZN]C:501 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
14779 |
42.5 |
-31.2 |
0.000 |
0 |
0 |
0 |
0.221 |
75 |
|
[ZN]B:501 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
14965 |
41.8 |
-31.3 |
0.000 |
0 |
0 |
0 |
0.221 |
76 |
|
[ZN]D:501 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
8 |
4 |
14813 |
41.7 |
-31.4 |
0.000 |
0 |
0 |
0 |
0.221 |
77 |
|
[ZN]A:501 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
15429 |
41.2 |
-29.8 |
0.000 |
0 |
0 |
0 |
0.221 |
| Average: |
41.8 |
-30.9 |
0.000 |
0 |
0 |
0 |
0.221 |
| 66 |
78 |
|
[EDO]A:507 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
15429 |
41.0 |
1.2 |
0.937 |
1 |
0 |
0 |
0.000 |
| 67 |
79 |
|
[EDO]D:521 |
4 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
3 |
1 |
14813 |
39.0 |
1.5 |
0.933 |
0 |
0 |
0 |
0.000 |
| 68 |
80 |
|
[4I7]D:520 |
8 |
1 |
773 |
f |
[EDO]D:506 |
x,y,z |
1_555 |
3 |
1 |
183 |
31.9 |
1.7 |
0.727 |
0 |
0 |
0 |
0.000 |
| 69 |
81 |
|
[EDO]C:507 |
3 |
1 |
180 |
f |
[EDO]A:509 |
x,y,z |
1_555 |
3 |
1 |
185 |
29.7 |
1.8 |
1.000 |
0 |
0 |
0 |
0.000 |
| 70 |
82 |
|
[EDO]D:509 |
3 |
1 |
182 |
f |
[EDO]D:507 |
x,y,z |
1_555 |
3 |
1 |
184 |
26.9 |
1.3 |
1.000 |
0 |
0 |
0 |
0.000 |
| 71 |
83 |
|
[PEG]D:512 |
3 |
1 |
252 |
f |
[PEG]D:511 |
x,y,z |
1_555 |
3 |
1 |
254 |
25.9 |
1.3 |
0.146 |
0 |
0 |
0 |
0.000 |
| 72 |
84 |
|
[EDO]D:521 |
3 |
1 |
182 |
◊ |
[EDO]D:517 |
x,y,z |
1_555 |
2 |
1 |
182 |
25.3 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
| 73 |
85 |
|
[EDO]A:512 |
3 |
1 |
185 |
f |
[EDO]A:503 |
x,y,z |
1_555 |
1 |
1 |
185 |
15.9 |
0.6 |
1.000 |
0 |
0 |
0 |
0.000 |
| 74 |
86 |
|
[4I7]D:520 |
2 |
1 |
773 |
f |
[MG]D:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.6 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.012 |
87 |
|
[4I7]A:513 |
2 |
1 |
769 |
f |
[MG]A:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.3 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.012 |
88 |
|
[4I7]B:513 |
2 |
1 |
770 |
f |
[MG]B:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.2 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.012 |
89 |
|
[4I7]C:508 |
2 |
1 |
775 |
f |
[MG]C:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.5 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.012 |
| Average: |
14.9 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.012 |
| 75 |
90 |
|
[MG]A:502 |
1 |
1 |
98 |
f |
[ZN]A:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.5 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.018 |
| 76 |
91 |
|
[MG]C:502 |
1 |
1 |
98 |
f |
[ZN]C:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.4 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.015 |
| 77 |
92 |
|
[MG]D:502 |
1 |
1 |
98 |
f |
[ZN]D:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
12.6 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.044 |
| 78 |
93 |
|
[MG]B:502 |
1 |
1 |
98 |
f |
[ZN]B:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
12.0 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.015 |
| 79 |
94 |
|
[4I7]B:513 |
2 |
1 |
770 |
f |
[ZN]B:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.5 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.027 |
95 |
|
[4I7]D:520 |
3 |
1 |
773 |
f |
[ZN]D:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.3 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.027 |
96 |
|
[4I7]A:513 |
2 |
1 |
769 |
f |
[ZN]A:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.0 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.027 |
97 |
|
[4I7]C:508 |
2 |
1 |
775 |
f |
[ZN]C:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.1 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.027 |
| Average: |
10.0 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.027 |
| 80 |
98 |
|
[EDO]C:507 |
1 |
1 |
180 |
f |
[EDO]A:512 |
x,y,z |
1_555 |
1 |
1 |
185 |
3.6 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
| 81 |
99 |
|
D |
1 |
1 |
14813 |
f |
[EDO]C:509 |
-x+1/2,-y+2,z-1/2 |
2_574 |
1 |
1 |
185 |
0.6 |
0.0 |
0.829 |
0 |
0 |
0 |
0.000 |
| 82 |
100 |
|
[EDO]D:517 |
1 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
14965 |
0.6 |
0.0 |
0.742 |
0 |
0 |
0 |
0.000 |
|