## |
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 |
196 |
51 |
9127 |
◊ |
B |
x,y,z |
1_555 |
198 |
51 |
9157 |
1931.6 |
-10.2 |
0.606 |
31 |
20 |
0 |
1.000 |
2 |
|
A |
202 |
52 |
9123 |
◊ |
A |
-x,y,-z+1/2 |
3_555 |
199 |
52 |
9123 |
1920.1 |
-10.5 |
0.498 |
30 |
20 |
0 |
1.000 |
Average: |
1925.9 |
-10.3 |
0.552 |
31 |
20 |
0 |
1.000 |
2 |
3 |
|
C |
102 |
25 |
9127 |
◊ |
C |
-x,y,-z+1/2 |
3_555 |
101 |
24 |
9127 |
938.7 |
-2.0 |
0.728 |
18 |
6 |
0 |
0.000 |
4 |
|
B |
100 |
23 |
9157 |
◊ |
A |
x,y,z |
1_555 |
100 |
23 |
9123 |
902.1 |
-1.6 |
0.736 |
18 |
6 |
0 |
0.000 |
Average: |
920.4 |
-1.8 |
0.732 |
18 |
6 |
0 |
0.000 |
3 |
5 |
|
B |
37 |
12 |
9157 |
x |
B |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
33 |
13 |
9157 |
299.1 |
-1.5 |
0.527 |
4 |
0 |
0 |
0.000 |
4 |
6 |
|
C |
31 |
11 |
9127 |
◊ |
A |
x,y,z |
1_555 |
25 |
7 |
9123 |
265.9 |
-0.5 |
0.555 |
5 |
2 |
0 |
0.000 |
7 |
|
B |
24 |
7 |
9157 |
◊ |
A |
-x,y,-z+1/2 |
3_555 |
33 |
12 |
9123 |
260.9 |
-0.3 |
0.576 |
4 |
1 |
0 |
0.000 |
8 |
|
C |
23 |
6 |
9127 |
◊ |
B |
-x,y,-z+1/2 |
3_555 |
27 |
10 |
9157 |
239.6 |
-1.5 |
0.493 |
4 |
0 |
0 |
0.000 |
Average: |
255.5 |
-0.8 |
0.541 |
4 |
1 |
0 |
0.000 |
5 |
9 |
|
A |
30 |
11 |
9123 |
◊ |
A |
x,-y,-z |
4_555 |
30 |
11 |
9123 |
221.4 |
-0.7 |
0.611 |
2 |
0 |
0 |
0.000 |
6 |
10 |
|
[PG4]A:194 |
11 |
1 |
365 |
f |
A |
x,y,z |
1_555 |
19 |
8 |
9123 |
167.4 |
5.8 |
0.162 |
2 |
0 |
0 |
0.000 |
7 |
11 |
|
C |
19 |
6 |
9127 |
◊ |
B |
x-1/2,-y+1/2,-z |
8_455 |
16 |
6 |
9157 |
157.2 |
1.0 |
0.690 |
1 |
0 |
0 |
0.000 |
8 |
12 |
|
[PG4]C:195 |
7 |
1 |
258 |
f |
C |
x,y,z |
1_555 |
14 |
6 |
9127 |
111.1 |
3.6 |
0.113 |
4 |
0 |
0 |
0.000 |
9 |
13 |
|
[EDO]C:198 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
19 |
9 |
9127 |
107.4 |
3.1 |
0.449 |
2 |
0 |
0 |
0.000 |
14 |
|
[EDO]A:196 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
19 |
9 |
9123 |
100.9 |
3.3 |
0.466 |
2 |
0 |
0 |
0.000 |
Average: |
104.1 |
3.2 |
0.457 |
2 |
0 |
0 |
0.000 |
10 |
15 |
|
[EDO]B:195 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
20 |
9 |
9157 |
104.1 |
3.3 |
0.470 |
2 |
0 |
0 |
0.000 |
11 |
16 |
|
[EDO]B:199 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
18 |
7 |
9157 |
100.1 |
2.4 |
0.465 |
2 |
0 |
0 |
0.000 |
12 |
17 |
|
[EDO]B:197 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
16 |
6 |
9157 |
96.7 |
2.2 |
0.429 |
5 |
0 |
0 |
0.002 |
13 |
18 |
|
[EDO]C:201 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
21 |
4 |
9127 |
95.6 |
3.3 |
0.505 |
3 |
0 |
0 |
0.000 |
14 |
19 |
|
[EDO]C:196 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
20 |
7 |
9127 |
93.4 |
2.6 |
0.485 |
4 |
0 |
0 |
0.000 |
15 |
20 |
|
[EDO]A:199 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
20 |
7 |
9123 |
93.2 |
2.7 |
0.479 |
4 |
0 |
0 |
0.000 |
16 |
21 |
|
[EDO]B:196 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
13 |
5 |
9157 |
92.7 |
2.9 |
0.315 |
2 |
0 |
0 |
0.000 |
17 |
22 |
|
[EDO]C:200 |
4 |
1 |
185 |
◊ |
C |
-x,y,-z+1/2 |
3_555 |
11 |
5 |
9127 |
87.0 |
2.3 |
0.470 |
1 |
0 |
0 |
0.000 |
23 |
|
[EDO]B:194 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
13 |
5 |
9157 |
85.6 |
2.4 |
0.295 |
1 |
0 |
0 |
0.000 |
24 |
|
[EDO]A:195 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
11 |
5 |
9123 |
82.7 |
2.2 |
0.277 |
1 |
0 |
0 |
0.000 |
Average: |
85.1 |
2.3 |
0.347 |
1 |
0 |
0 |
0.000 |
18 |
25 |
|
[EDO]B:203 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
8 |
6 |
9157 |
85.3 |
2.6 |
0.438 |
1 |
0 |
0 |
0.000 |
19 |
26 |
|
[EDO]A:201 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
5 |
9123 |
84.1 |
2.2 |
0.246 |
0 |
0 |
0 |
0.000 |
20 |
27 |
|
B |
13 |
5 |
9157 |
◊ |
[EDO]B:198 |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
3 |
1 |
184 |
83.0 |
2.3 |
0.546 |
0 |
0 |
0 |
0.000 |
21 |
28 |
|
[EDO]C:202 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
9157 |
80.3 |
2.1 |
0.482 |
1 |
0 |
0 |
0.000 |
22 |
29 |
|
[EDO]A:197 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
9123 |
80.0 |
1.6 |
0.438 |
1 |
0 |
0 |
0.000 |
23 |
30 |
|
[EDO]B:200 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
11 |
5 |
9157 |
78.6 |
2.5 |
0.312 |
1 |
0 |
0 |
0.000 |
24 |
31 |
|
[EDO]C:202 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
12 |
5 |
9127 |
74.0 |
1.6 |
0.289 |
1 |
0 |
0 |
0.000 |
25 |
32 |
|
[EDO]C:197 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
17 |
5 |
9127 |
72.3 |
2.1 |
0.285 |
1 |
0 |
0 |
0.000 |
26 |
33 |
|
[PG4]A:194 |
5 |
1 |
365 |
◊ |
B |
x,y,z |
1_555 |
10 |
3 |
9157 |
72.2 |
2.1 |
0.251 |
0 |
0 |
0 |
0.000 |
27 |
34 |
|
[PG4]C:195 |
5 |
1 |
258 |
◊ |
C |
-x,y,-z+1/2 |
3_555 |
9 |
3 |
9127 |
70.6 |
2.3 |
0.140 |
0 |
0 |
0 |
0.000 |
28 |
35 |
|
A |
8 |
4 |
9123 |
◊ |
C |
x-1/2,-y+1/2,-z |
8_455 |
7 |
3 |
9127 |
67.8 |
-0.2 |
0.474 |
0 |
0 |
0 |
0.000 |
29 |
36 |
|
A |
8 |
3 |
9123 |
f |
[EDO]C:199 |
x-1/2,-y+1/2,-z |
8_455 |
4 |
1 |
183 |
67.5 |
1.6 |
0.774 |
3 |
0 |
0 |
0.000 |
30 |
37 |
|
[EDO]B:204 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
7 |
4 |
9157 |
67.4 |
2.5 |
0.930 |
1 |
0 |
0 |
0.000 |
31 |
38 |
|
[EDO]B:198 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
9157 |
66.6 |
1.8 |
0.827 |
3 |
0 |
0 |
0.000 |
32 |
39 |
|
[EDO]A:195 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
12 |
7 |
9157 |
65.7 |
1.7 |
0.250 |
1 |
0 |
0 |
0.000 |
40 |
|
[EDO]B:194 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
12 |
7 |
9123 |
63.8 |
1.7 |
0.247 |
1 |
0 |
0 |
0.000 |
41 |
|
[EDO]C:200 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
9127 |
62.2 |
1.6 |
0.250 |
1 |
0 |
0 |
0.000 |
Average: |
63.9 |
1.7 |
0.249 |
1 |
0 |
0 |
0.000 |
33 |
42 |
|
B |
11 |
3 |
9157 |
f |
[EDO]B:203 |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
4 |
1 |
186 |
64.9 |
0.8 |
0.670 |
2 |
0 |
0 |
0.001 |
34 |
43 |
|
[EDO]C:203 |
4 |
1 |
186 |
◊ |
[EDO]C:203 |
-x,y,-z+1/2 |
3_555 |
4 |
1 |
186 |
63.7 |
3.1 |
0.125 |
0 |
0 |
0 |
0.000 |
35 |
44 |
|
[EDO]A:197 |
4 |
1 |
185 |
◊ |
A |
-x,y,-z+1/2 |
3_555 |
10 |
3 |
9123 |
63.5 |
1.4 |
0.811 |
1 |
0 |
0 |
0.000 |
36 |
45 |
|
[EDO]B:201 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
9 |
3 |
9157 |
61.4 |
1.6 |
0.843 |
2 |
0 |
0 |
0.000 |
37 |
46 |
|
A |
11 |
3 |
9123 |
◊ |
C |
-x+1/2,y-1/2,-z+1/2 |
7_545 |
6 |
2 |
9127 |
61.2 |
-1.2 |
0.335 |
0 |
0 |
0 |
0.000 |
38 |
47 |
|
[EDO]A:202 |
3 |
1 |
182 |
◊ |
A |
-x,y,-z+1/2 |
3_555 |
10 |
2 |
9123 |
60.2 |
2.0 |
0.294 |
0 |
0 |
0 |
0.000 |
48 |
|
[EDO]B:201 |
3 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
8 |
2 |
9127 |
58.6 |
2.0 |
0.306 |
2 |
0 |
0 |
0.000 |
Average: |
59.4 |
2.0 |
0.300 |
1 |
0 |
0 |
0.000 |
39 |
49 |
|
[EDO]A:198 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
9123 |
58.7 |
1.2 |
0.827 |
3 |
0 |
0 |
0.610 |
40 |
50 |
|
[CL]C:194 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
10 |
7 |
9127 |
58.3 |
-9.1 |
0.000 |
0 |
0 |
0 |
1.000 |
51 |
|
[CL]B:193 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
7 |
9157 |
54.4 |
-8.5 |
0.000 |
0 |
0 |
0 |
1.000 |
52 |
|
[CL]A:193 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
9123 |
53.5 |
-8.2 |
0.000 |
0 |
0 |
0 |
1.000 |
Average: |
55.4 |
-8.6 |
0.000 |
0 |
0 |
0 |
1.000 |
41 |
53 |
|
[EDO]B:204 |
3 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
9123 |
56.5 |
2.6 |
0.326 |
0 |
0 |
0 |
0.000 |
42 |
54 |
|
[EDO]A:198 |
3 |
1 |
185 |
◊ |
B |
-x,y,-z+1/2 |
3_555 |
8 |
4 |
9157 |
55.6 |
1.9 |
0.303 |
1 |
0 |
0 |
0.000 |
43 |
55 |
|
[CL]C:193 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
9157 |
54.2 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.151 |
44 |
56 |
|
[EDO]A:202 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
9123 |
53.2 |
1.6 |
0.874 |
3 |
0 |
0 |
0.000 |
45 |
57 |
|
[EDO]A:200 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
9123 |
53.1 |
0.8 |
0.529 |
0 |
0 |
0 |
0.000 |
46 |
58 |
|
[EDO]B:202 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
9157 |
53.1 |
1.1 |
0.706 |
1 |
0 |
0 |
0.000 |
47 |
59 |
|
[EDO]A:200 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
9157 |
51.0 |
0.9 |
0.496 |
0 |
0 |
0 |
0.000 |
48 |
60 |
|
[EDO]A:198 |
3 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
7 |
4 |
9127 |
50.6 |
1.2 |
0.270 |
2 |
0 |
0 |
0.000 |
49 |
61 |
|
[EDO]C:199 |
3 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
6 |
4 |
9127 |
49.7 |
1.2 |
0.794 |
1 |
0 |
0 |
0.000 |
50 |
62 |
|
[CL]C:193 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
11 |
5 |
9127 |
46.9 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.140 |
51 |
63 |
|
A |
7 |
3 |
9123 |
◊ |
B |
x-1/2,-y+1/2,-z |
8_455 |
7 |
4 |
9157 |
43.5 |
-0.3 |
0.545 |
0 |
0 |
0 |
0.000 |
52 |
64 |
|
[EDO]B:202 |
3 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
4 |
2 |
9127 |
41.8 |
0.3 |
0.287 |
0 |
0 |
0 |
0.000 |
53 |
65 |
|
[EDO]C:203 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
9127 |
41.7 |
0.4 |
0.488 |
0 |
0 |
0 |
0.000 |
54 |
66 |
|
[EDO]C:196 |
2 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
7 |
2 |
9157 |
41.4 |
1.2 |
0.551 |
0 |
0 |
0 |
0.000 |
55 |
67 |
|
C |
6 |
2 |
9127 |
f |
[EDO]B:196 |
x-1/2,-y+1/2,-z |
8_455 |
4 |
1 |
185 |
41.1 |
1.3 |
0.767 |
0 |
0 |
0 |
0.000 |
56 |
68 |
|
[EDO]C:203 |
4 |
1 |
186 |
◊ |
C |
-x,y,-z+1/2 |
3_555 |
5 |
3 |
9127 |
39.5 |
0.8 |
0.454 |
0 |
0 |
0 |
0.000 |
57 |
69 |
|
[EDO]A:199 |
3 |
1 |
184 |
◊ |
A |
-x,y,-z+1/2 |
3_555 |
7 |
2 |
9123 |
38.9 |
1.0 |
0.768 |
0 |
0 |
0 |
0.000 |
58 |
70 |
|
[EDO]C:199 |
3 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
9157 |
38.6 |
0.7 |
0.626 |
0 |
0 |
0 |
0.000 |
59 |
71 |
|
[EDO]B:199 |
4 |
1 |
183 |
f |
[EDO]B:195 |
x,y,z |
1_555 |
3 |
1 |
184 |
36.6 |
1.5 |
1.000 |
1 |
0 |
0 |
0.000 |
60 |
72 |
|
[EDO]B:200 |
2 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
3 |
2 |
9123 |
33.6 |
0.7 |
0.656 |
1 |
0 |
0 |
0.000 |
61 |
73 |
|
[EDO]A:202 |
2 |
1 |
182 |
f |
[EDO]A:201 |
x,y,z |
1_555 |
4 |
1 |
185 |
32.3 |
1.3 |
1.000 |
0 |
0 |
0 |
0.000 |
62 |
74 |
|
[EDO]C:201 |
2 |
1 |
183 |
◊ |
[EDO]B:201 |
x,y,z |
1_555 |
2 |
1 |
184 |
32.2 |
2.0 |
0.500 |
0 |
0 |
0 |
0.000 |
63 |
75 |
|
[EDO]B:197 |
2 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
9127 |
31.9 |
1.2 |
0.629 |
0 |
0 |
0 |
0.000 |
64 |
76 |
|
[EDO]B:204 |
3 |
1 |
183 |
f |
[EDO]B:200 |
x,y,z |
1_555 |
3 |
1 |
185 |
31.6 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
65 |
77 |
|
[EDO]A:200 |
2 |
1 |
186 |
f |
[PG4]A:194 |
x,y,z |
1_555 |
4 |
1 |
365 |
30.4 |
1.1 |
0.197 |
1 |
0 |
0 |
0.000 |
66 |
78 |
|
[EDO]B:200 |
3 |
1 |
185 |
f |
[EDO]A:200 |
x,y,z |
1_555 |
2 |
1 |
186 |
26.7 |
1.2 |
1.000 |
0 |
0 |
0 |
0.000 |
67 |
79 |
|
B |
4 |
2 |
9157 |
f |
[EDO]C:197 |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
2 |
1 |
184 |
25.6 |
0.0 |
0.569 |
0 |
0 |
0 |
0.000 |
68 |
80 |
|
[EDO]C:202 |
2 |
1 |
186 |
f |
[CL]B:193 |
x,y,z |
1_555 |
1 |
1 |
125 |
22.7 |
-1.9 |
0.000 |
0 |
0 |
0 |
1.000 |
81 |
|
[EDO]A:197 |
2 |
1 |
185 |
f |
[CL]A:193 |
x,y,z |
1_555 |
1 |
1 |
125 |
21.3 |
-1.9 |
0.000 |
0 |
0 |
0 |
1.000 |
Average: |
22.0 |
-1.9 |
0.000 |
0 |
0 |
0 |
1.000 |
69 |
82 |
|
[PG4]C:195 |
1 |
1 |
258 |
f |
[EDO]C:203 |
x,y,z |
1_555 |
2 |
1 |
186 |
21.6 |
1.1 |
0.655 |
0 |
0 |
0 |
0.000 |
70 |
83 |
|
[PG4]C:195 |
1 |
1 |
258 |
◊ |
[EDO]C:203 |
-x,y,-z+1/2 |
3_555 |
2 |
1 |
186 |
20.8 |
1.2 |
0.655 |
0 |
0 |
0 |
0.000 |
71 |
84 |
|
[EDO]A:202 |
2 |
1 |
182 |
◊ |
[EDO]A:197 |
-x,y,-z+1/2 |
3_555 |
2 |
1 |
185 |
19.1 |
1.0 |
1.000 |
0 |
0 |
0 |
0.000 |
72 |
85 |
|
[CL]B:193 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
9127 |
14.9 |
-1.6 |
0.000 |
0 |
0 |
0 |
1.000 |
86 |
|
[CL]C:194 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
9157 |
13.9 |
-1.5 |
0.000 |
0 |
0 |
0 |
1.000 |
87 |
|
[CL]A:193 |
1 |
1 |
125 |
◊ |
A |
-x,y,-z+1/2 |
3_555 |
2 |
1 |
9123 |
12.0 |
-1.4 |
0.000 |
0 |
0 |
0 |
1.000 |
Average: |
13.6 |
-1.5 |
0.000 |
0 |
0 |
0 |
1.000 |
73 |
88 |
|
B |
1 |
1 |
9157 |
◊ |
C |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
7 |
3 |
9127 |
10.5 |
-0.2 |
0.355 |
0 |
0 |
0 |
0.000 |
74 |
89 |
|
[EDO]A:201 |
1 |
1 |
185 |
◊ |
A |
-x,y,-z+1/2 |
3_555 |
1 |
1 |
9123 |
9.4 |
-0.0 |
0.478 |
0 |
0 |
0 |
0.193 |
75 |
90 |
|
[EDO]B:201 |
1 |
1 |
184 |
f |
[CL]C:193 |
x,y,z |
1_555 |
1 |
1 |
125 |
8.1 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.012 |
76 |
91 |
|
[CL]C:194 |
1 |
1 |
125 |
◊ |
[CL]C:193 |
x,y,z |
1_555 |
1 |
1 |
125 |
7.4 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.039 |
77 |
92 |
|
[EDO]C:201 |
2 |
1 |
183 |
f |
[CL]C:194 |
x,y,z |
1_555 |
1 |
1 |
125 |
6.1 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.009 |
78 |
93 |
|
[EDO]A:202 |
1 |
1 |
182 |
◊ |
[CL]A:193 |
-x,y,-z+1/2 |
3_555 |
1 |
1 |
125 |
6.0 |
-0.3 |
0.000 |
0 |
0 |
0 |
1.000 |
94 |
|
[EDO]B:201 |
1 |
1 |
184 |
◊ |
[CL]C:194 |
x,y,z |
1_555 |
1 |
1 |
125 |
4.7 |
-0.3 |
0.000 |
0 |
0 |
0 |
1.000 |
Average: |
5.3 |
-0.3 |
0.000 |
0 |
0 |
0 |
1.000 |
79 |
95 |
|
[EDO]A:199 |
2 |
1 |
184 |
f |
B |
-x,y,-z+1/2 |
3_555 |
1 |
1 |
9157 |
4.0 |
0.3 |
0.925 |
0 |
0 |
0 |
0.000 |
80 |
96 |
|
[EDO]C:197 |
2 |
1 |
184 |
◊ |
C |
-x,y,-z+1/2 |
3_555 |
1 |
1 |
9127 |
3.7 |
0.2 |
0.867 |
0 |
0 |
0 |
0.000 |
81 |
97 |
|
[EDO]C:196 |
2 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
9123 |
2.9 |
0.2 |
0.909 |
0 |
0 |
0 |
0.000 |
82 |
98 |
|
[EDO]A:201 |
1 |
1 |
185 |
◊ |
[EDO]A:197 |
-x,y,-z+1/2 |
3_555 |
1 |
1 |
185 |
2.2 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
83 |
99 |
|
B |
1 |
1 |
9157 |
◊ |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
1 |
1 |
9123 |
0.4 |
0.0 |
0.664 |
0 |
0 |
0 |
0.000 |
|