| ## |
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 |
|
B |
493 |
133 |
19609 |
◊ |
A |
x,y,z |
1_555 |
488 |
130 |
19208 |
4595.6 |
-47.4 |
0.012 |
84 |
24 |
1 |
0.800 |
2 |
|
F |
487 |
130 |
19443 |
◊ |
E |
x,y,z |
1_555 |
485 |
130 |
19307 |
4588.0 |
-47.3 |
0.010 |
85 |
24 |
1 |
0.800 |
3 |
|
H |
486 |
130 |
19265 |
◊ |
G |
x,y,z |
1_555 |
487 |
131 |
19453 |
4586.5 |
-47.6 |
0.010 |
84 |
24 |
1 |
0.800 |
4 |
|
D |
488 |
130 |
19306 |
◊ |
C |
x,y,z |
1_555 |
484 |
131 |
19414 |
4586.3 |
-47.3 |
0.010 |
86 |
24 |
1 |
0.800 |
| Average: |
4589.1 |
-47.4 |
0.011 |
85 |
24 |
1 |
0.800 |
| 2 |
5 |
|
I |
202 |
44 |
9910 |
◊ |
A |
x,y,z |
1_555 |
212 |
51 |
19208 |
1864.1 |
-17.4 |
0.352 |
20 |
4 |
0 |
0.758 |
6 |
|
K |
202 |
44 |
9940 |
◊ |
C |
x,y,z |
1_555 |
220 |
53 |
19414 |
1863.4 |
-17.1 |
0.363 |
21 |
4 |
0 |
0.758 |
7 |
|
O |
201 |
44 |
9959 |
◊ |
G |
x,y,z |
1_555 |
213 |
51 |
19453 |
1863.1 |
-17.3 |
0.345 |
17 |
5 |
0 |
0.758 |
8 |
|
L |
203 |
44 |
9939 |
◊ |
D |
x,y,z |
1_555 |
210 |
52 |
19306 |
1862.8 |
-17.2 |
0.368 |
20 |
3 |
0 |
0.758 |
9 |
|
N |
199 |
43 |
9939 |
◊ |
F |
x,y,z |
1_555 |
209 |
51 |
19443 |
1859.9 |
-17.5 |
0.339 |
18 |
4 |
0 |
0.758 |
10 |
|
J |
202 |
44 |
9902 |
◊ |
B |
x,y,z |
1_555 |
214 |
53 |
19609 |
1859.3 |
-17.6 |
0.344 |
21 |
4 |
0 |
0.758 |
11 |
|
P |
200 |
43 |
9914 |
◊ |
H |
x,y,z |
1_555 |
214 |
52 |
19265 |
1859.1 |
-17.3 |
0.349 |
20 |
3 |
0 |
0.758 |
12 |
|
M |
201 |
44 |
9932 |
◊ |
E |
x,y,z |
1_555 |
214 |
51 |
19307 |
1858.5 |
-17.2 |
0.357 |
18 |
4 |
0 |
0.758 |
| Average: |
1861.3 |
-17.3 |
0.352 |
19 |
4 |
0 |
0.758 |
| 3 |
13 |
|
N |
102 |
28 |
9939 |
◊ |
D |
x,y,z |
1_555 |
116 |
33 |
19306 |
973.0 |
-4.1 |
0.699 |
12 |
4 |
0 |
0.140 |
14 |
|
P |
101 |
27 |
9914 |
◊ |
F |
x,y,z |
1_555 |
114 |
32 |
19443 |
971.9 |
-4.4 |
0.685 |
12 |
4 |
0 |
0.140 |
15 |
|
O |
104 |
28 |
9959 |
◊ |
A |
x,y,z |
1_555 |
112 |
32 |
19208 |
971.6 |
-3.8 |
0.709 |
12 |
4 |
0 |
0.140 |
16 |
|
I |
103 |
28 |
9910 |
◊ |
C |
x,y,z |
1_555 |
114 |
32 |
19414 |
971.2 |
-4.1 |
0.697 |
12 |
4 |
0 |
0.140 |
17 |
|
M |
103 |
28 |
9932 |
◊ |
G |
x,y,z |
1_555 |
111 |
32 |
19453 |
966.9 |
-4.2 |
0.699 |
12 |
4 |
0 |
0.140 |
18 |
|
K |
102 |
27 |
9940 |
◊ |
E |
x,y,z |
1_555 |
111 |
32 |
19307 |
966.2 |
-4.3 |
0.681 |
12 |
4 |
0 |
0.140 |
19 |
|
L |
102 |
27 |
9939 |
◊ |
B |
x,y,z |
1_555 |
112 |
31 |
19609 |
964.4 |
-4.2 |
0.695 |
12 |
4 |
0 |
0.140 |
20 |
|
J |
104 |
28 |
9902 |
◊ |
H |
x,y,z |
1_555 |
112 |
32 |
19265 |
964.3 |
-4.0 |
0.710 |
12 |
4 |
0 |
0.140 |
| Average: |
968.7 |
-4.1 |
0.697 |
12 |
4 |
0 |
0.140 |
| 4 |
21 |
|
M |
66 |
20 |
9932 |
◊ |
K |
x,y,z |
1_555 |
60 |
17 |
9940 |
586.9 |
-10.2 |
0.277 |
4 |
0 |
0 |
1.000 |
22 |
|
O |
60 |
17 |
9959 |
◊ |
I |
x,y,z |
1_555 |
64 |
20 |
9910 |
584.8 |
-10.2 |
0.261 |
4 |
0 |
0 |
1.000 |
23 |
|
N |
61 |
17 |
9939 |
◊ |
L |
x,y,z |
1_555 |
63 |
20 |
9939 |
581.4 |
-10.3 |
0.265 |
4 |
0 |
0 |
1.000 |
24 |
|
P |
63 |
20 |
9914 |
◊ |
J |
x,y,z |
1_555 |
60 |
17 |
9902 |
580.1 |
-10.1 |
0.265 |
4 |
0 |
0 |
1.000 |
25 |
|
L |
60 |
17 |
9939 |
◊ |
J |
x,y,z |
1_555 |
64 |
20 |
9902 |
579.5 |
-10.3 |
0.262 |
4 |
0 |
0 |
1.000 |
26 |
|
P |
60 |
17 |
9914 |
◊ |
N |
x,y,z |
1_555 |
63 |
20 |
9939 |
576.3 |
-10.2 |
0.265 |
4 |
0 |
0 |
1.000 |
27 |
|
O |
64 |
20 |
9959 |
◊ |
M |
x,y,z |
1_555 |
58 |
17 |
9932 |
572.6 |
-10.1 |
0.265 |
4 |
0 |
0 |
1.000 |
28 |
|
K |
63 |
20 |
9940 |
◊ |
I |
x,y,z |
1_555 |
59 |
17 |
9910 |
572.4 |
-10.1 |
0.264 |
4 |
0 |
0 |
1.000 |
| Average: |
579.2 |
-10.2 |
0.265 |
4 |
0 |
0 |
1.000 |
| 5 |
29 |
|
O |
54 |
15 |
9959 |
◊ |
B |
x,y,z |
1_555 |
58 |
13 |
19609 |
517.8 |
-5.8 |
0.303 |
3 |
0 |
0 |
0.166 |
30 |
|
J |
52 |
14 |
9902 |
◊ |
G |
x,y,z |
1_555 |
54 |
12 |
19453 |
490.3 |
-5.6 |
0.286 |
5 |
0 |
0 |
0.166 |
31 |
|
N |
52 |
14 |
9939 |
◊ |
C |
x,y,z |
1_555 |
52 |
12 |
19414 |
479.7 |
-6.1 |
0.239 |
5 |
0 |
0 |
0.166 |
32 |
|
K |
48 |
12 |
9940 |
◊ |
F |
x,y,z |
1_555 |
53 |
12 |
19443 |
463.2 |
-5.5 |
0.295 |
4 |
0 |
0 |
0.166 |
33 |
|
M |
44 |
12 |
9932 |
◊ |
H |
x,y,z |
1_555 |
47 |
10 |
19265 |
417.4 |
-4.7 |
0.332 |
3 |
0 |
0 |
0.166 |
34 |
|
L |
43 |
12 |
9939 |
◊ |
A |
x,y,z |
1_555 |
46 |
10 |
19208 |
416.7 |
-5.0 |
0.306 |
3 |
0 |
0 |
0.166 |
35 |
|
I |
43 |
12 |
9910 |
◊ |
D |
x,y,z |
1_555 |
47 |
10 |
19306 |
413.9 |
-5.0 |
0.305 |
4 |
0 |
0 |
0.166 |
36 |
|
P |
42 |
12 |
9914 |
◊ |
E |
x,y,z |
1_555 |
46 |
10 |
19307 |
410.7 |
-5.2 |
0.283 |
3 |
0 |
0 |
0.166 |
| Average: |
451.2 |
-5.4 |
0.294 |
4 |
0 |
0 |
0.166 |
| 6 |
37 |
|
F |
50 |
16 |
19443 |
◊ |
C |
x,y,z |
1_555 |
51 |
17 |
19414 |
499.1 |
-3.8 |
0.348 |
6 |
2 |
0 |
0.075 |
38 |
|
D |
49 |
15 |
19306 |
◊ |
A |
x,y,z |
1_555 |
48 |
15 |
19208 |
494.8 |
-4.1 |
0.308 |
6 |
2 |
0 |
0.075 |
39 |
|
G |
49 |
15 |
19453 |
◊ |
B |
x,y,z |
1_555 |
49 |
15 |
19609 |
493.2 |
-3.7 |
0.358 |
7 |
2 |
0 |
0.075 |
40 |
|
H |
48 |
15 |
19265 |
◊ |
E |
x,y,z |
1_555 |
49 |
15 |
19307 |
486.8 |
-3.9 |
0.329 |
7 |
2 |
0 |
0.075 |
| Average: |
493.5 |
-3.9 |
0.336 |
7 |
2 |
0 |
0.075 |
| 7 |
41 |
|
G |
54 |
18 |
19453 |
◊ |
A |
x,y,z |
1_555 |
48 |
13 |
19208 |
489.7 |
2.3 |
0.788 |
4 |
4 |
0 |
0.000 |
42 |
|
H |
55 |
18 |
19265 |
◊ |
F |
x,y,z |
1_555 |
49 |
13 |
19443 |
484.4 |
2.4 |
0.791 |
5 |
4 |
0 |
0.000 |
43 |
|
H |
46 |
13 |
19265 |
◊ |
B |
x,y,z |
1_555 |
54 |
18 |
19609 |
483.6 |
3.3 |
0.794 |
4 |
4 |
0 |
0.000 |
44 |
|
F |
55 |
18 |
19443 |
◊ |
D |
x,y,z |
1_555 |
47 |
13 |
19306 |
483.0 |
2.2 |
0.770 |
4 |
4 |
0 |
0.000 |
45 |
|
E |
47 |
13 |
19307 |
◊ |
C |
x,y,z |
1_555 |
54 |
18 |
19414 |
480.7 |
2.6 |
0.776 |
5 |
4 |
0 |
0.000 |
46 |
|
C |
47 |
13 |
19414 |
◊ |
A |
x,y,z |
1_555 |
54 |
18 |
19208 |
477.5 |
2.8 |
0.808 |
5 |
4 |
0 |
0.000 |
47 |
|
G |
47 |
13 |
19453 |
◊ |
E |
x,y,z |
1_555 |
52 |
17 |
19307 |
476.9 |
2.6 |
0.808 |
4 |
4 |
0 |
0.000 |
48 |
|
D |
54 |
18 |
19306 |
◊ |
B |
x,y,z |
1_555 |
46 |
13 |
19609 |
476.7 |
2.8 |
0.804 |
3 |
4 |
0 |
0.000 |
| Average: |
481.5 |
2.6 |
0.792 |
4 |
4 |
0 |
0.000 |
| 8 |
49 |
|
L |
42 |
11 |
9939 |
◊ |
I |
-x+1,y-1/2,-z+1 |
2_646 |
41 |
14 |
9910 |
375.9 |
-3.3 |
0.574 |
1 |
0 |
0 |
0.011 |
50 |
|
P |
38 |
14 |
9914 |
◊ |
M |
-x,y-1/2,-z |
2_545 |
40 |
11 |
9932 |
363.7 |
-3.3 |
0.546 |
1 |
0 |
0 |
0.011 |
| Average: |
369.8 |
-3.3 |
0.560 |
1 |
0 |
0 |
0.011 |
| 9 |
51 |
|
A |
41 |
14 |
19208 |
◊ |
M |
-x+1,y-1/2,-z+1 |
2_646 |
28 |
8 |
9932 |
342.4 |
-0.7 |
0.680 |
2 |
2 |
0 |
0.031 |
52 |
|
L |
29 |
9 |
9939 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
41 |
13 |
19265 |
339.4 |
-0.4 |
0.713 |
3 |
2 |
0 |
0.031 |
| Average: |
340.9 |
-0.5 |
0.696 |
3 |
2 |
0 |
0.031 |
| 10 |
53 |
|
G |
34 |
13 |
19453 |
◊ |
C |
x-1,y,z |
1_455 |
34 |
11 |
19414 |
317.4 |
1.2 |
0.764 |
4 |
9 |
0 |
0.000 |
| 11 |
54 |
|
[CAP]D:1477 |
20 |
1 |
485 |
f |
D |
x,y,z |
1_555 |
51 |
21 |
19306 |
288.4 |
-5.2 |
0.601 |
19 |
0 |
0 |
1.000 |
55 |
|
[CAP]C:1477 |
20 |
1 |
485 |
f |
C |
x,y,z |
1_555 |
52 |
22 |
19414 |
287.8 |
-5.1 |
0.620 |
18 |
0 |
0 |
1.000 |
56 |
|
[CAP]E:1477 |
20 |
1 |
482 |
f |
E |
x,y,z |
1_555 |
55 |
24 |
19307 |
287.2 |
-5.1 |
0.611 |
18 |
0 |
0 |
1.000 |
57 |
|
[CAP]A:1477 |
20 |
1 |
483 |
f |
A |
x,y,z |
1_555 |
52 |
23 |
19208 |
286.8 |
-5.1 |
0.625 |
18 |
0 |
0 |
1.000 |
58 |
|
[CAP]H:1477 |
20 |
1 |
483 |
f |
H |
x,y,z |
1_555 |
54 |
24 |
19265 |
285.6 |
-5.2 |
0.608 |
20 |
0 |
0 |
1.000 |
59 |
|
[CAP]F:1477 |
20 |
1 |
486 |
f |
F |
x,y,z |
1_555 |
54 |
23 |
19443 |
285.2 |
-5.0 |
0.624 |
19 |
0 |
0 |
1.000 |
60 |
|
[CAP]B:1477 |
20 |
1 |
483 |
f |
B |
x,y,z |
1_555 |
48 |
22 |
19609 |
283.5 |
-5.1 |
0.624 |
18 |
0 |
0 |
1.000 |
61 |
|
[CAP]G:1477 |
20 |
1 |
483 |
f |
G |
x,y,z |
1_555 |
53 |
23 |
19453 |
283.1 |
-5.1 |
0.617 |
18 |
0 |
0 |
1.000 |
| Average: |
286.0 |
-5.1 |
0.616 |
19 |
0 |
0 |
1.000 |
| 12 |
62 |
|
D |
21 |
7 |
19306 |
◊ |
F |
-x+1,y-1/2,-z |
2_645 |
27 |
10 |
19443 |
232.5 |
2.3 |
0.837 |
3 |
3 |
0 |
0.000 |
63 |
|
C |
24 |
7 |
19414 |
◊ |
E |
-x+1,y-1/2,-z |
2_645 |
21 |
6 |
19307 |
230.7 |
2.0 |
0.797 |
1 |
1 |
0 |
0.000 |
| Average: |
231.6 |
2.2 |
0.817 |
2 |
2 |
0 |
0.000 |
| 13 |
64 |
|
F |
23 |
8 |
19443 |
◊ |
B |
x,y,z-1 |
1_554 |
27 |
10 |
19609 |
207.9 |
-0.7 |
0.522 |
1 |
3 |
0 |
0.000 |
| 14 |
65 |
|
P |
22 |
5 |
9914 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
15 |
4 |
19265 |
179.4 |
-1.9 |
0.306 |
1 |
0 |
0 |
0.037 |
66 |
|
A |
15 |
4 |
19208 |
◊ |
I |
-x+1,y-1/2,-z+1 |
2_646 |
21 |
5 |
9910 |
173.9 |
-1.8 |
0.342 |
1 |
0 |
0 |
0.037 |
| Average: |
176.7 |
-1.8 |
0.324 |
1 |
0 |
0 |
0.037 |
| 15 |
67 |
|
N |
12 |
5 |
9939 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
15 |
6 |
19265 |
140.9 |
1.0 |
0.714 |
2 |
4 |
0 |
0.008 |
68 |
|
A |
12 |
4 |
19208 |
◊ |
K |
-x+1,y-1/2,-z+1 |
2_646 |
12 |
5 |
9940 |
104.1 |
-0.6 |
0.499 |
0 |
0 |
0 |
0.008 |
| Average: |
122.5 |
0.2 |
0.607 |
1 |
2 |
0 |
0.008 |
| 16 |
69 |
|
[EDO]H:1482 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
25 |
13 |
19265 |
136.4 |
3.8 |
0.628 |
2 |
0 |
0 |
0.000 |
| 17 |
70 |
|
[EDO]B:1482 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
24 |
13 |
19609 |
133.1 |
3.7 |
0.650 |
2 |
0 |
0 |
0.000 |
| 18 |
71 |
|
[EDO]D:1482 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
27 |
14 |
19306 |
133.1 |
3.7 |
0.647 |
4 |
0 |
0 |
0.000 |
72 |
|
[EDO]E:1483 |
4 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
25 |
14 |
19307 |
130.9 |
3.7 |
0.638 |
4 |
0 |
0 |
0.000 |
| Average: |
132.0 |
3.7 |
0.643 |
4 |
0 |
0 |
0.000 |
| 19 |
73 |
|
[EDO]A:1481 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
27 |
14 |
19208 |
131.0 |
3.7 |
0.647 |
2 |
0 |
0 |
0.000 |
| 20 |
74 |
|
P |
18 |
5 |
9914 |
◊ |
I |
x-1,y,z-1 |
1_454 |
16 |
3 |
9910 |
128.7 |
-0.2 |
0.731 |
0 |
1 |
0 |
0.000 |
| 21 |
75 |
|
[EDO]C:1483 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
21 |
14 |
19414 |
127.3 |
3.9 |
0.652 |
2 |
0 |
0 |
0.000 |
| 22 |
76 |
|
[EDO]F:1481 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
20 |
13 |
19443 |
126.8 |
3.7 |
0.647 |
3 |
0 |
0 |
0.000 |
| 23 |
77 |
|
[EDO]G:1480 |
4 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
19 |
14 |
19453 |
123.4 |
3.7 |
0.641 |
3 |
0 |
0 |
0.000 |
| 24 |
78 |
|
[EDO]G:1478 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
24 |
11 |
19453 |
117.5 |
3.3 |
0.466 |
3 |
0 |
0 |
0.000 |
79 |
|
[EDO]F:1478 |
4 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
25 |
11 |
19443 |
115.5 |
3.2 |
0.461 |
4 |
0 |
0 |
0.000 |
80 |
|
[EDO]C:1478 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
23 |
11 |
19414 |
115.1 |
3.2 |
0.464 |
3 |
0 |
0 |
0.000 |
| Average: |
116.0 |
3.2 |
0.464 |
3 |
0 |
0 |
0.000 |
| 25 |
81 |
|
[EDO]E:1479 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
24 |
11 |
19307 |
116.0 |
3.2 |
0.462 |
3 |
0 |
0 |
0.000 |
82 |
|
[EDO]H:1478 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
25 |
11 |
19265 |
115.0 |
3.1 |
0.458 |
3 |
0 |
0 |
0.000 |
| Average: |
115.5 |
3.1 |
0.460 |
3 |
0 |
0 |
0.000 |
| 26 |
83 |
|
[EDO]B:1478 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
24 |
11 |
19609 |
115.7 |
3.2 |
0.462 |
3 |
0 |
0 |
0.000 |
| 27 |
84 |
|
[EDO]D:1481 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
23 |
11 |
19306 |
114.3 |
3.3 |
0.466 |
3 |
0 |
0 |
0.000 |
| 28 |
85 |
|
[EDO]N:1142 |
4 |
1 |
185 |
◊ |
N |
x,y,z |
1_555 |
18 |
9 |
9939 |
112.7 |
3.1 |
0.510 |
0 |
0 |
0 |
0.000 |
| 29 |
86 |
|
[EDO]O:1142 |
4 |
1 |
185 |
◊ |
O |
x,y,z |
1_555 |
20 |
9 |
9959 |
112.5 |
3.1 |
0.510 |
3 |
0 |
0 |
0.000 |
| 30 |
87 |
|
[EDO]J:1142 |
4 |
1 |
184 |
◊ |
J |
x,y,z |
1_555 |
20 |
9 |
9902 |
111.9 |
3.5 |
0.523 |
1 |
0 |
0 |
0.000 |
88 |
|
[EDO]M:1141 |
4 |
1 |
183 |
◊ |
M |
x,y,z |
1_555 |
21 |
9 |
9932 |
111.7 |
3.6 |
0.537 |
1 |
0 |
0 |
0.000 |
| Average: |
111.8 |
3.5 |
0.530 |
1 |
0 |
0 |
0.000 |
| 31 |
89 |
|
[EDO]E:1480 |
4 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
24 |
10 |
19307 |
110.5 |
3.1 |
0.632 |
4 |
0 |
0 |
0.000 |
| 32 |
90 |
|
[EDO]K:1141 |
4 |
1 |
185 |
◊ |
K |
x,y,z |
1_555 |
20 |
9 |
9940 |
110.2 |
3.1 |
0.521 |
3 |
0 |
0 |
0.000 |
| 33 |
91 |
|
[EDO]G:1479 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
26 |
11 |
19453 |
109.9 |
3.3 |
0.656 |
4 |
0 |
0 |
0.000 |
| 34 |
92 |
|
[EDO]H:1479 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
25 |
10 |
19265 |
109.3 |
3.1 |
0.644 |
4 |
0 |
0 |
0.000 |
| 35 |
93 |
|
[EDO]A:1479 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
22 |
9 |
19208 |
108.8 |
3.3 |
0.642 |
3 |
0 |
0 |
0.000 |
| 36 |
94 |
|
[EDO]C:1479 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
24 |
10 |
19414 |
108.4 |
3.2 |
0.645 |
3 |
0 |
0 |
0.000 |
| 37 |
95 |
|
[EDO]B:1479 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
23 |
9 |
19609 |
108.4 |
3.2 |
0.641 |
5 |
0 |
0 |
0.000 |
| 38 |
96 |
|
[EDO]F:1479 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
22 |
9 |
19443 |
108.3 |
3.2 |
0.640 |
3 |
0 |
0 |
0.000 |
| 39 |
97 |
|
[EDO]D:1478 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
24 |
10 |
19306 |
107.6 |
3.1 |
0.457 |
4 |
0 |
0 |
0.000 |
| 40 |
98 |
|
[EDO]A:1478 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
18 |
10 |
19208 |
105.3 |
3.0 |
0.463 |
3 |
0 |
0 |
0.000 |
| 41 |
99 |
|
[EDO]F:1482 |
4 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
16 |
10 |
19443 |
104.9 |
1.8 |
0.318 |
1 |
0 |
0 |
0.000 |
| 42 |
100 |
|
[CAP]A:1477 |
14 |
1 |
483 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
19609 |
100.1 |
-0.9 |
0.795 |
3 |
0 |
0 |
0.039 |
101 |
|
[CAP]H:1477 |
14 |
1 |
483 |
◊ |
G |
x,y,z |
1_555 |
12 |
5 |
19453 |
100.0 |
-0.9 |
0.802 |
3 |
0 |
0 |
0.039 |
102 |
|
[CAP]D:1477 |
14 |
1 |
485 |
◊ |
C |
x,y,z |
1_555 |
12 |
5 |
19414 |
99.8 |
-0.7 |
0.805 |
3 |
0 |
0 |
0.039 |
103 |
|
[CAP]F:1477 |
13 |
1 |
486 |
◊ |
E |
x,y,z |
1_555 |
12 |
5 |
19307 |
99.3 |
-0.9 |
0.781 |
3 |
0 |
0 |
0.039 |
104 |
|
[CAP]B:1477 |
14 |
1 |
483 |
◊ |
A |
x,y,z |
1_555 |
12 |
5 |
19208 |
99.2 |
-0.9 |
0.801 |
3 |
0 |
0 |
0.039 |
105 |
|
[CAP]C:1477 |
14 |
1 |
485 |
◊ |
D |
x,y,z |
1_555 |
12 |
5 |
19306 |
99.1 |
-0.9 |
0.798 |
3 |
0 |
0 |
0.039 |
106 |
|
[CAP]G:1477 |
14 |
1 |
483 |
◊ |
H |
x,y,z |
1_555 |
13 |
5 |
19265 |
99.0 |
-0.9 |
0.796 |
3 |
0 |
0 |
0.039 |
107 |
|
[CAP]E:1477 |
14 |
1 |
482 |
◊ |
F |
x,y,z |
1_555 |
12 |
5 |
19443 |
98.6 |
-0.8 |
0.803 |
3 |
0 |
0 |
0.039 |
| Average: |
99.4 |
-0.9 |
0.797 |
3 |
0 |
0 |
0.039 |
| 43 |
108 |
|
[EDO]H:1480 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
13 |
9 |
19265 |
97.0 |
2.0 |
0.299 |
1 |
0 |
0 |
0.000 |
| 44 |
109 |
|
[EDO]E:1481 |
4 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
14 |
9 |
19307 |
96.1 |
2.1 |
0.297 |
1 |
0 |
0 |
0.000 |
110 |
|
[EDO]A:1480 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
13 |
8 |
19208 |
95.4 |
2.0 |
0.279 |
1 |
0 |
0 |
0.000 |
| Average: |
95.7 |
2.0 |
0.288 |
1 |
0 |
0 |
0.000 |
| 45 |
111 |
|
[EDO]B:1480 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
12 |
8 |
19609 |
95.1 |
2.4 |
0.326 |
1 |
0 |
0 |
0.000 |
| 46 |
112 |
|
[EDO]D:1479 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
14 |
9 |
19306 |
93.9 |
1.8 |
0.291 |
1 |
0 |
0 |
0.000 |
| 47 |
113 |
|
A |
14 |
4 |
19208 |
◊ |
O |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
1 |
9959 |
93.7 |
0.9 |
0.627 |
2 |
0 |
0 |
0.012 |
114 |
|
J |
6 |
1 |
9902 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
5 |
2 |
19265 |
54.4 |
-0.8 |
0.278 |
0 |
0 |
0 |
0.012 |
| Average: |
74.0 |
0.1 |
0.452 |
1 |
0 |
0 |
0.012 |
| 48 |
115 |
|
[EDO]G:1481 |
3 |
1 |
182 |
◊ |
G |
x,y,z |
1_555 |
11 |
8 |
19453 |
92.4 |
2.2 |
0.341 |
1 |
0 |
0 |
0.000 |
| 49 |
116 |
|
[EDO]C:1480 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
12 |
7 |
19414 |
90.6 |
1.6 |
0.155 |
1 |
0 |
0 |
0.000 |
| 50 |
117 |
|
[EDO]H:1481 |
4 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
12 |
4 |
19265 |
87.5 |
2.1 |
0.261 |
3 |
0 |
0 |
0.000 |
| 51 |
118 |
|
[EDO]K:1142 |
4 |
1 |
184 |
◊ |
K |
x,y,z |
1_555 |
11 |
5 |
9940 |
86.5 |
3.2 |
0.329 |
3 |
0 |
0 |
0.000 |
119 |
|
[EDO]M:1142 |
4 |
1 |
184 |
◊ |
M |
x,y,z |
1_555 |
11 |
5 |
9932 |
86.0 |
3.2 |
0.333 |
3 |
0 |
0 |
0.000 |
| Average: |
86.3 |
3.2 |
0.331 |
3 |
0 |
0 |
0.000 |
| 52 |
120 |
|
[EDO]O:1141 |
4 |
1 |
183 |
◊ |
O |
x,y,z |
1_555 |
13 |
5 |
9959 |
85.9 |
3.2 |
0.332 |
3 |
0 |
0 |
0.000 |
121 |
|
[EDO]N:1141 |
4 |
1 |
183 |
◊ |
N |
x,y,z |
1_555 |
12 |
5 |
9939 |
85.4 |
3.2 |
0.332 |
3 |
0 |
0 |
0.000 |
122 |
|
[EDO]J:1141 |
4 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
11 |
5 |
9902 |
85.2 |
3.1 |
0.333 |
3 |
0 |
0 |
0.000 |
123 |
|
[EDO]L:1141 |
4 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
11 |
5 |
9939 |
84.5 |
3.1 |
0.331 |
2 |
0 |
0 |
0.000 |
| Average: |
85.2 |
3.2 |
0.332 |
3 |
0 |
0 |
0.000 |
| 53 |
124 |
|
[EDO]G:1482 |
4 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
12 |
4 |
19453 |
85.7 |
2.0 |
0.263 |
3 |
0 |
0 |
0.000 |
| 54 |
125 |
|
[EDO]B:1481 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
19609 |
85.5 |
2.0 |
0.268 |
3 |
0 |
0 |
0.000 |
| 55 |
126 |
|
[EDO]F:1480 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
12 |
4 |
19443 |
85.2 |
1.9 |
0.262 |
4 |
0 |
0 |
0.000 |
127 |
|
[EDO]C:1482 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
19414 |
84.0 |
1.8 |
0.262 |
4 |
0 |
0 |
0.000 |
| Average: |
84.6 |
1.8 |
0.262 |
4 |
0 |
0 |
0.000 |
| 56 |
128 |
|
[EDO]A:1482 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
19208 |
84.0 |
1.8 |
0.260 |
3 |
0 |
0 |
0.000 |
| 57 |
129 |
|
[EDO]I:1141 |
4 |
1 |
182 |
◊ |
I |
x,y,z |
1_555 |
11 |
5 |
9910 |
83.2 |
2.9 |
0.333 |
3 |
0 |
0 |
0.000 |
| 58 |
130 |
|
[EDO]E:1482 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
12 |
4 |
19307 |
83.1 |
1.7 |
0.261 |
4 |
0 |
0 |
0.001 |
| 59 |
131 |
|
D |
6 |
3 |
19306 |
◊ |
E |
-x+1,y-1/2,-z |
2_645 |
8 |
2 |
19307 |
82.9 |
-1.6 |
0.171 |
0 |
0 |
0 |
0.005 |
| 60 |
132 |
|
[EDO]F:1483 |
4 |
1 |
185 |
◊ |
P |
x,y,z |
1_555 |
11 |
5 |
9914 |
82.6 |
3.0 |
0.330 |
2 |
0 |
0 |
0.000 |
| 61 |
133 |
|
[EDO]D:1480 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
19306 |
79.1 |
1.7 |
0.262 |
3 |
0 |
0 |
0.000 |
| 62 |
134 |
|
[EDO]C:1481 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
19414 |
78.6 |
1.7 |
0.209 |
2 |
0 |
0 |
0.000 |
| 63 |
135 |
|
[EDO]H:1483 |
4 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
10 |
5 |
19265 |
78.6 |
1.6 |
0.187 |
1 |
0 |
0 |
0.000 |
136 |
|
[EDO]E:1478 |
4 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
13 |
7 |
19443 |
77.2 |
1.5 |
0.208 |
1 |
0 |
0 |
0.000 |
137 |
|
[EDO]A:1483 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
11 |
5 |
19208 |
76.5 |
1.5 |
0.197 |
1 |
0 |
0 |
0.000 |
| Average: |
77.4 |
1.5 |
0.197 |
1 |
0 |
0 |
0.000 |
| 64 |
138 |
|
[EDO]A:1483 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
19609 |
76.3 |
1.6 |
0.209 |
1 |
0 |
0 |
0.000 |
139 |
|
[EDO]E:1478 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
19307 |
76.2 |
1.5 |
0.192 |
1 |
0 |
0 |
0.000 |
140 |
|
[EDO]H:1483 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
11 |
5 |
19453 |
75.6 |
1.4 |
0.188 |
1 |
0 |
0 |
0.000 |
| Average: |
76.1 |
1.5 |
0.197 |
1 |
0 |
0 |
0.000 |
| 65 |
141 |
|
[EDO]C:1481 |
4 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
13 |
6 |
19306 |
74.7 |
1.4 |
0.206 |
1 |
0 |
0 |
0.000 |
| 66 |
142 |
|
[EDO]F:1483 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
13 |
5 |
19443 |
72.2 |
1.4 |
0.226 |
1 |
0 |
0 |
0.000 |
| 67 |
143 |
|
[EDO]J:1141 |
4 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
11 |
4 |
19265 |
67.5 |
1.2 |
0.198 |
0 |
0 |
0 |
0.000 |
144 |
|
[EDO]O:1141 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
19208 |
66.6 |
1.1 |
0.558 |
0 |
0 |
0 |
0.000 |
145 |
|
[EDO]L:1141 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
19609 |
65.6 |
1.1 |
0.575 |
0 |
0 |
0 |
0.000 |
146 |
|
[EDO]N:1141 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
19306 |
65.4 |
1.1 |
0.187 |
0 |
0 |
0 |
0.000 |
| Average: |
66.3 |
1.1 |
0.380 |
0 |
0 |
0 |
0.000 |
| 68 |
147 |
|
[EDO]M:1142 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
10 |
3 |
19453 |
67.0 |
1.1 |
0.541 |
0 |
0 |
0 |
0.000 |
148 |
|
[EDO]K:1142 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
10 |
3 |
19307 |
64.9 |
1.1 |
0.569 |
0 |
0 |
0 |
0.000 |
| Average: |
65.9 |
1.1 |
0.555 |
0 |
0 |
0 |
0.000 |
| 69 |
149 |
|
[EDO]I:1141 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
19414 |
65.0 |
1.2 |
0.181 |
0 |
0 |
0 |
0.000 |
| 70 |
150 |
|
D |
14 |
8 |
19306 |
◊ |
O |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
4 |
9959 |
64.8 |
-0.2 |
0.629 |
0 |
0 |
0 |
0.000 |
151 |
|
J |
8 |
4 |
9902 |
◊ |
E |
-x,y-1/2,-z |
2_545 |
14 |
7 |
19307 |
55.7 |
-0.1 |
0.639 |
0 |
0 |
0 |
0.000 |
| Average: |
60.3 |
-0.1 |
0.634 |
0 |
0 |
0 |
0.000 |
| 71 |
152 |
|
[MG]E:1476 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
9 |
7 |
19307 |
31.2 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.432 |
153 |
|
[MG]D:1476 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
10 |
7 |
19306 |
31.1 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.432 |
154 |
|
[MG]F:1476 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
9 |
7 |
19443 |
31.1 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.432 |
155 |
|
[MG]G:1476 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
10 |
7 |
19453 |
30.9 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.432 |
156 |
|
[MG]H:1476 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
10 |
7 |
19265 |
30.8 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.432 |
157 |
|
[MG]C:1476 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
7 |
19414 |
30.8 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.432 |
158 |
|
[MG]A:1476 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
19208 |
30.8 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.432 |
159 |
|
[MG]B:1476 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
8 |
7 |
19609 |
30.4 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.432 |
| Average: |
30.9 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.432 |
| 72 |
160 |
|
[EDO]E:1480 |
4 |
1 |
186 |
f |
[EDO]E:1479 |
x,y,z |
1_555 |
3 |
1 |
184 |
31.2 |
1.6 |
1.000 |
0 |
0 |
0 |
0.000 |
| 73 |
161 |
|
[EDO]F:1479 |
3 |
1 |
185 |
f |
[EDO]F:1478 |
x,y,z |
1_555 |
4 |
1 |
184 |
29.9 |
1.6 |
1.000 |
0 |
0 |
0 |
0.000 |
| 74 |
162 |
|
[EDO]H:1479 |
3 |
1 |
184 |
f |
[EDO]H:1478 |
x,y,z |
1_555 |
3 |
1 |
184 |
29.9 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
| 75 |
163 |
|
[EDO]A:1479 |
4 |
1 |
185 |
f |
[EDO]A:1478 |
x,y,z |
1_555 |
3 |
1 |
184 |
29.5 |
1.5 |
1.000 |
0 |
0 |
0 |
0.000 |
| 76 |
164 |
|
[EDO]D:1481 |
3 |
1 |
184 |
f |
[EDO]D:1478 |
x,y,z |
1_555 |
3 |
1 |
183 |
28.8 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
| 77 |
165 |
|
[CAP]F:1477 |
3 |
1 |
486 |
f |
[MG]F:1476 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.8 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.294 |
166 |
|
[CAP]A:1477 |
3 |
1 |
483 |
f |
[MG]A:1476 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.7 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.294 |
167 |
|
[CAP]B:1477 |
3 |
1 |
483 |
f |
[MG]B:1476 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.6 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.294 |
168 |
|
[CAP]D:1477 |
3 |
1 |
485 |
f |
[MG]D:1476 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.5 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.294 |
169 |
|
[CAP]H:1477 |
3 |
1 |
483 |
f |
[MG]H:1476 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.5 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.294 |
170 |
|
[CAP]E:1477 |
3 |
1 |
482 |
f |
[MG]E:1476 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.4 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.294 |
171 |
|
[CAP]C:1477 |
3 |
1 |
485 |
f |
[MG]C:1476 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.3 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.294 |
172 |
|
[CAP]G:1477 |
3 |
1 |
483 |
f |
[MG]G:1476 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.3 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.294 |
| Average: |
28.5 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.294 |
| 78 |
173 |
|
[EDO]B:1479 |
2 |
1 |
183 |
f |
[EDO]B:1478 |
x,y,z |
1_555 |
3 |
1 |
184 |
28.8 |
1.6 |
1.000 |
0 |
0 |
0 |
0.000 |
| 79 |
174 |
|
[EDO]C:1479 |
3 |
1 |
185 |
f |
[EDO]C:1478 |
x,y,z |
1_555 |
3 |
1 |
184 |
28.7 |
1.5 |
1.000 |
0 |
0 |
0 |
0.000 |
| 80 |
175 |
|
[EDO]C:1480 |
3 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
4 |
2 |
19306 |
25.8 |
0.1 |
0.508 |
0 |
0 |
0 |
0.000 |
| 81 |
176 |
|
[EDO]G:1479 |
3 |
1 |
184 |
f |
[EDO]G:1478 |
x,y,z |
1_555 |
3 |
1 |
184 |
25.7 |
1.3 |
1.000 |
0 |
0 |
0 |
0.000 |
| 82 |
177 |
|
[EDO]G:1481 |
3 |
1 |
182 |
f |
H |
x,y,z |
1_555 |
2 |
1 |
19265 |
25.5 |
0.3 |
0.369 |
0 |
0 |
0 |
0.000 |
| 83 |
178 |
|
[EDO]B:1480 |
2 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
19208 |
25.3 |
0.2 |
0.450 |
0 |
0 |
0 |
0.000 |
179 |
|
[EDO]A:1480 |
3 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
4 |
2 |
19609 |
24.0 |
0.1 |
0.532 |
0 |
0 |
0 |
0.000 |
| Average: |
24.7 |
0.1 |
0.491 |
0 |
0 |
0 |
0.000 |
| 84 |
180 |
|
[EDO]H:1480 |
3 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
4 |
2 |
19453 |
25.0 |
0.1 |
0.519 |
0 |
0 |
0 |
0.000 |
| 85 |
181 |
|
[EDO]D:1479 |
2 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
4 |
2 |
19414 |
22.9 |
-0.0 |
0.543 |
0 |
0 |
0 |
0.000 |
| 86 |
182 |
|
[EDO]E:1481 |
3 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
4 |
2 |
19443 |
22.6 |
0.0 |
0.544 |
0 |
0 |
0 |
0.000 |
| 87 |
183 |
|
[EDO]N:1142 |
2 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
5 |
2 |
19414 |
21.3 |
0.2 |
0.744 |
0 |
0 |
0 |
0.000 |
| 88 |
184 |
|
[EDO]O:1142 |
2 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
3 |
2 |
19609 |
19.9 |
0.2 |
0.767 |
0 |
0 |
0 |
0.000 |
| 89 |
185 |
|
G |
2 |
1 |
19453 |
◊ |
K |
x-1,y,z |
1_455 |
3 |
1 |
9940 |
19.8 |
0.1 |
0.695 |
0 |
0 |
0 |
0.000 |
| 90 |
186 |
|
[EDO]B:1480 |
1 |
1 |
183 |
f |
[EDO]A:1482 |
x,y,z |
1_555 |
2 |
1 |
184 |
19.3 |
0.8 |
1.000 |
0 |
0 |
0 |
0.000 |
187 |
|
[EDO]B:1481 |
2 |
1 |
184 |
f |
[EDO]A:1480 |
x,y,z |
1_555 |
1 |
1 |
186 |
14.9 |
0.6 |
1.000 |
0 |
0 |
0 |
0.000 |
| Average: |
17.1 |
0.7 |
1.000 |
0 |
0 |
0 |
0.000 |
| 91 |
188 |
|
[EDO]J:1142 |
2 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
3 |
2 |
19453 |
18.7 |
0.2 |
0.759 |
0 |
0 |
0 |
0.000 |
189 |
|
[EDO]M:1141 |
2 |
1 |
183 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
19265 |
18.1 |
0.4 |
0.910 |
0 |
0 |
0 |
0.000 |
| Average: |
18.4 |
0.3 |
0.834 |
0 |
0 |
0 |
0.000 |
| 92 |
190 |
|
[EDO]D:1479 |
1 |
1 |
184 |
f |
[EDO]C:1482 |
x,y,z |
1_555 |
2 |
1 |
184 |
18.6 |
0.7 |
1.000 |
0 |
0 |
0 |
0.000 |
| 93 |
191 |
|
[EDO]D:1480 |
2 |
1 |
183 |
f |
[EDO]C:1480 |
x,y,z |
1_555 |
1 |
1 |
186 |
18.5 |
0.6 |
1.000 |
1 |
0 |
0 |
0.000 |
| 94 |
192 |
|
[EDO]H:1481 |
2 |
1 |
185 |
f |
[EDO]G:1481 |
x,y,z |
1_555 |
2 |
1 |
182 |
18.1 |
0.8 |
1.000 |
0 |
0 |
0 |
0.000 |
| 95 |
193 |
|
[EDO]F:1482 |
2 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
2 |
2 |
19307 |
15.6 |
0.0 |
0.499 |
0 |
0 |
0 |
0.000 |
| 96 |
194 |
|
[EDO]F:1480 |
2 |
1 |
185 |
f |
[EDO]E:1481 |
x,y,z |
1_555 |
1 |
1 |
184 |
15.4 |
0.6 |
1.000 |
0 |
0 |
0 |
0.000 |
| 97 |
195 |
|
[EDO]H:1480 |
1 |
1 |
185 |
◊ |
[EDO]G:1482 |
x,y,z |
1_555 |
2 |
1 |
185 |
14.9 |
0.6 |
1.000 |
0 |
0 |
0 |
0.000 |
| 98 |
196 |
|
N |
1 |
1 |
9939 |
◊ |
G |
-x,y-1/2,-z |
2_545 |
3 |
1 |
19453 |
13.6 |
-0.2 |
0.372 |
0 |
0 |
0 |
0.000 |
197 |
|
B |
3 |
1 |
19609 |
◊ |
K |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
9940 |
11.7 |
-0.2 |
0.385 |
0 |
0 |
0 |
0.000 |
| Average: |
12.7 |
-0.2 |
0.379 |
0 |
0 |
0 |
0.001 |
| 99 |
198 |
|
N |
2 |
1 |
9939 |
◊ |
K |
-x+1,y-1/2,-z |
2_645 |
4 |
1 |
9940 |
12.6 |
0.0 |
0.680 |
0 |
0 |
0 |
0.000 |
| 100 |
199 |
|
[MG]D:1476 |
1 |
1 |
98 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
19414 |
12.3 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.017 |
200 |
|
[MG]G:1476 |
1 |
1 |
98 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
19265 |
12.0 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.017 |
201 |
|
[MG]B:1476 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
19208 |
11.9 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.017 |
202 |
|
[MG]A:1476 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
19609 |
11.9 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.017 |
203 |
|
[MG]H:1476 |
1 |
1 |
98 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
19453 |
11.9 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.017 |
204 |
|
[MG]C:1476 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
19306 |
11.4 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.017 |
205 |
|
[MG]E:1476 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
19443 |
11.4 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.017 |
206 |
|
[MG]F:1476 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
19307 |
11.2 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.017 |
| Average: |
11.8 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.017 |
| 101 |
207 |
|
[EDO]F:1481 |
2 |
1 |
185 |
f |
[CAP]F:1477 |
x,y,z |
1_555 |
1 |
1 |
486 |
8.7 |
-0.2 |
0.500 |
0 |
0 |
0 |
0.005 |
| 102 |
208 |
|
D |
1 |
1 |
19306 |
◊ |
[EDO]E:1482 |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
184 |
8.6 |
0.4 |
0.928 |
0 |
0 |
0 |
0.000 |
| 103 |
209 |
|
[EDO]K:1141 |
2 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
2 |
2 |
19443 |
8.2 |
0.1 |
0.843 |
0 |
0 |
0 |
0.000 |
| 104 |
210 |
|
[EDO]A:1478 |
1 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
3 |
2 |
19609 |
8.1 |
0.2 |
0.663 |
0 |
0 |
0 |
0.000 |
| 105 |
211 |
|
[EDO]G:1480 |
2 |
1 |
186 |
f |
[CAP]G:1477 |
x,y,z |
1_555 |
1 |
1 |
483 |
7.8 |
-0.2 |
0.548 |
0 |
0 |
0 |
0.015 |
| 106 |
212 |
|
D |
1 |
1 |
19306 |
◊ |
[EDO]F:1482 |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
185 |
2.7 |
0.1 |
0.911 |
0 |
0 |
0 |
0.000 |
| 107 |
213 |
|
[EDO]F:1482 |
1 |
1 |
185 |
f |
[EDO]E:1482 |
x,y,z |
1_555 |
1 |
1 |
184 |
2.0 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
| 108 |
214 |
|
P |
1 |
1 |
9914 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
19453 |
1.2 |
-0.0 |
0.511 |
0 |
0 |
0 |
0.000 |
215 |
|
M |
1 |
1 |
9932 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
19443 |
1.1 |
-0.0 |
0.531 |
0 |
0 |
0 |
0.000 |
216 |
|
I |
1 |
1 |
9910 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
19609 |
0.6 |
-0.0 |
0.577 |
0 |
0 |
0 |
0.000 |
| Average: |
1.0 |
-0.0 |
0.540 |
0 |
0 |
0 |
0.000 |
| 109 |
217 |
|
M |
1 |
1 |
9932 |
◊ |
I |
x,y,z |
1_555 |
1 |
1 |
9910 |
0.7 |
-0.0 |
0.587 |
0 |
0 |
0 |
0.000 |
| 110 |
218 |
|
H |
1 |
1 |
19265 |
◊ |
A |
x-1,y,z-1 |
1_454 |
1 |
1 |
19208 |
0.5 |
0.0 |
0.682 |
0 |
0 |
0 |
0.000 |
| 111 |
219 |
|
P |
1 |
1 |
9914 |
f |
[EDO]M:1141 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
183 |
0.3 |
0.0 |
0.814 |
0 |
0 |
0 |
0.000 |
| 112 |
220 |
|
N |
1 |
1 |
9939 |
f |
[EDO]H:1480 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
185 |
0.3 |
0.0 |
0.845 |
0 |
0 |
0 |
0.000 |
|