## |
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 |
|
A |
371 |
74 |
213766 |
◊ |
L |
x,y,z |
1_555 |
297 |
75 |
9583 |
3143.1 |
-59.5 |
0.787 |
62 |
0 |
0 |
0.040 |
2 |
2 |
|
A |
358 |
63 |
213766 |
◊ |
D |
x,y,z |
1_555 |
294 |
76 |
12155 |
2978.3 |
-50.7 |
0.798 |
84 |
0 |
0 |
0.040 |
3 |
3 |
|
A |
322 |
64 |
213766 |
◊ |
I |
x,y,z |
1_555 |
264 |
60 |
8453 |
2801.5 |
-51.1 |
0.762 |
63 |
0 |
0 |
0.038 |
4 |
4 |
|
A |
335 |
60 |
213766 |
◊ |
Q |
x,y,z |
1_555 |
251 |
59 |
7893 |
2675.1 |
-43.9 |
0.814 |
52 |
0 |
0 |
0.032 |
5 |
5 |
|
A |
298 |
60 |
213766 |
◊ |
T |
x,y,z |
1_555 |
243 |
62 |
7220 |
2544.9 |
-53.5 |
0.613 |
46 |
0 |
0 |
0.036 |
6 |
6 |
|
A |
289 |
53 |
213766 |
◊ |
P |
x,y,z |
1_555 |
238 |
56 |
5652 |
2507.8 |
-43.9 |
0.648 |
43 |
0 |
0 |
0.031 |
7 |
7 |
|
A |
217 |
37 |
213766 |
◊ |
M |
x,y,z |
1_555 |
188 |
48 |
8630 |
1950.4 |
-46.0 |
0.451 |
48 |
0 |
0 |
0.033 |
8 |
8 |
|
A |
234 |
40 |
213766 |
◊ |
E |
x,y,z |
1_555 |
186 |
55 |
8614 |
1949.8 |
-33.1 |
0.759 |
45 |
0 |
0 |
0.026 |
9 |
9 |
|
A |
229 |
42 |
213766 |
◊ |
G |
x,y,z |
1_555 |
182 |
48 |
10433 |
1884.2 |
-24.1 |
0.894 |
45 |
0 |
0 |
0.023 |
10 |
10 |
|
A |
243 |
46 |
213766 |
◊ |
J |
x,y,z |
1_555 |
174 |
44 |
7664 |
1861.6 |
-32.8 |
0.809 |
23 |
0 |
0 |
0.024 |
11 |
11 |
|
A |
238 |
44 |
213766 |
◊ |
H |
x,y,z |
1_555 |
191 |
51 |
8395 |
1841.1 |
-29.6 |
0.407 |
32 |
0 |
0 |
0.024 |
12 |
12 |
|
A |
218 |
40 |
213766 |
◊ |
K |
x,y,z |
1_555 |
177 |
43 |
7446 |
1834.5 |
-30.5 |
0.792 |
35 |
0 |
0 |
0.024 |
13 |
13 |
|
A |
244 |
43 |
213766 |
◊ |
N |
x,y,z |
1_555 |
166 |
36 |
5726 |
1806.6 |
-36.3 |
0.710 |
35 |
0 |
0 |
0.028 |
14 |
14 |
|
A |
201 |
38 |
213766 |
◊ |
O |
x,y,z |
1_555 |
174 |
43 |
6362 |
1728.8 |
-34.2 |
0.623 |
34 |
0 |
0 |
0.025 |
15 |
15 |
|
A |
195 |
36 |
213766 |
◊ |
C |
x,y,z |
1_555 |
162 |
45 |
12137 |
1724.5 |
-30.2 |
0.631 |
25 |
0 |
0 |
0.023 |
16 |
16 |
|
A |
200 |
39 |
213766 |
◊ |
S |
x,y,z |
1_555 |
150 |
27 |
6047 |
1556.9 |
-20.3 |
0.793 |
25 |
0 |
0 |
0.017 |
17 |
17 |
|
A |
156 |
33 |
213766 |
◊ |
U |
x,y,z |
1_555 |
118 |
24 |
2497 |
1323.3 |
-26.7 |
0.428 |
33 |
0 |
0 |
0.023 |
18 |
18 |
|
A |
152 |
27 |
213766 |
x |
A |
-y+1/2,x-1/2,z+1/4 |
2_545 |
155 |
29 |
213766 |
1130.0 |
-28.4 |
0.963 |
11 |
0 |
0 |
0.000 |
19 |
19 |
|
R |
114 |
27 |
5639 |
◊ |
F |
x,y,z |
1_555 |
101 |
25 |
7117 |
1030.3 |
-6.0 |
0.150 |
15 |
2 |
0 |
0.007 |
20 |
20 |
|
A |
114 |
24 |
213766 |
◊ |
B |
x,y,z |
1_555 |
85 |
29 |
12642 |
957.6 |
-11.2 |
0.884 |
17 |
0 |
0 |
0.010 |
21 |
21 |
|
A |
100 |
20 |
213766 |
◊ |
R |
x,y,z |
1_555 |
81 |
21 |
5639 |
879.8 |
-21.3 |
0.431 |
21 |
0 |
0 |
0.017 |
22 |
22 |
|
N |
82 |
20 |
5726 |
◊ |
C |
x,y,z |
1_555 |
102 |
26 |
12137 |
842.4 |
-9.2 |
0.172 |
5 |
0 |
0 |
0.006 |
23 |
23 |
|
N |
86 |
18 |
5726 |
◊ |
J |
x,y,z |
1_555 |
87 |
19 |
7664 |
771.2 |
-7.6 |
0.279 |
8 |
6 |
0 |
0.007 |
24 |
24 |
|
H |
65 |
20 |
8395 |
◊ |
E |
x,y,z |
1_555 |
67 |
17 |
8614 |
624.6 |
-2.2 |
0.398 |
6 |
2 |
0 |
0.003 |
25 |
25 |
|
A |
60 |
12 |
213766 |
◊ |
F |
x,y,z |
1_555 |
61 |
18 |
7117 |
524.5 |
-8.6 |
0.621 |
10 |
0 |
0 |
0.007 |
26 |
26 |
|
[NMY]A:1823 |
35 |
1 |
793 |
f |
A |
x,y,z |
1_555 |
57 |
17 |
213766 |
449.6 |
-12.7 |
0.436 |
13 |
0 |
0 |
0.010 |
27 |
27 |
|
[NMY]A:1822 |
34 |
1 |
770 |
f |
A |
x,y,z |
1_555 |
62 |
13 |
213766 |
441.4 |
-8.5 |
0.611 |
8 |
0 |
0 |
0.007 |
28 |
28 |
|
B |
42 |
15 |
12642 |
◊ |
B |
y,x,-z |
6_555 |
42 |
15 |
12642 |
412.5 |
6.8 |
0.940 |
10 |
4 |
0 |
0.000 |
29 |
29 |
|
S |
48 |
14 |
6047 |
◊ |
M |
x,y,z |
1_555 |
41 |
11 |
8630 |
407.9 |
-1.6 |
0.507 |
4 |
0 |
0 |
0.000 |
30 |
30 |
|
E |
45 |
14 |
8614 |
◊ |
D |
x,y,z |
1_555 |
36 |
11 |
12155 |
398.0 |
1.6 |
0.565 |
5 |
2 |
0 |
0.000 |
31 |
31 |
|
J |
41 |
14 |
7664 |
◊ |
C |
x,y,z |
1_555 |
47 |
15 |
12137 |
379.1 |
-3.7 |
0.276 |
1 |
0 |
0 |
0.002 |
32 |
32 |
|
[4OC]A:1402 |
22 |
1 |
494 |
cf |
A |
x,y,z |
1_555 |
55 |
11 |
213766 |
347.8 |
2.6 |
0.802 |
3 |
0 |
0 |
0.000 |
33 |
33 |
|
R |
34 |
8 |
5639 |
◊ |
K |
x,y,z |
1_555 |
38 |
12 |
7446 |
330.4 |
-0.9 |
0.524 |
4 |
1 |
0 |
0.001 |
34 |
34 |
|
A |
38 |
8 |
213766 |
◊ |
M |
-y+1/2,x-1/2,z+1/4 |
2_545 |
36 |
12 |
8630 |
325.8 |
-6.9 |
0.403 |
2 |
0 |
0 |
0.000 |
35 |
35 |
|
[UR3]A:1498 |
19 |
1 |
454 |
cf |
A |
x,y,z |
1_555 |
50 |
11 |
213766 |
316.5 |
-2.2 |
0.741 |
4 |
0 |
0 |
0.002 |
36 |
36 |
|
[MA6]A:1518 |
24 |
1 |
509 |
cf |
A |
x,y,z |
1_555 |
50 |
8 |
213766 |
301.9 |
2.7 |
0.654 |
1 |
0 |
0 |
0.000 |
37 |
37 |
|
[MA6]A:1519 |
24 |
1 |
514 |
cf |
A |
x,y,z |
1_555 |
53 |
10 |
213766 |
296.3 |
2.5 |
0.649 |
1 |
0 |
0 |
0.000 |
38 |
38 |
|
[2MG]A:1207 |
24 |
1 |
512 |
cf |
A |
x,y,z |
1_555 |
43 |
4 |
213766 |
285.2 |
2.8 |
0.912 |
3 |
0 |
0 |
0.000 |
39 |
39 |
|
[7MG]A:527 |
24 |
1 |
514 |
cf |
A |
x,y,z |
1_555 |
47 |
8 |
213766 |
284.3 |
3.2 |
0.866 |
4 |
0 |
0 |
0.000 |
40 |
40 |
|
H |
37 |
11 |
8395 |
◊ |
D |
y,x,-z |
6_555 |
31 |
12 |
12155 |
275.9 |
6.1 |
0.738 |
3 |
3 |
0 |
0.000 |
41 |
41 |
|
[5MC]A:1404 |
21 |
1 |
447 |
cf |
A |
x,y,z |
1_555 |
43 |
6 |
213766 |
265.3 |
1.1 |
0.871 |
4 |
0 |
0 |
0.000 |
42 |
42 |
|
H |
27 |
8 |
8395 |
◊ |
B |
x,y,z |
1_555 |
40 |
10 |
12642 |
264.5 |
0.1 |
0.532 |
6 |
2 |
0 |
0.002 |
43 |
43 |
|
[PSU]A:516 |
20 |
1 |
428 |
cf |
A |
x,y,z |
1_555 |
40 |
5 |
213766 |
262.9 |
-0.0 |
0.812 |
2 |
0 |
0 |
0.000 |
44 |
44 |
|
E |
28 |
12 |
8614 |
◊ |
E |
y,x,-z |
6_555 |
28 |
12 |
8614 |
252.4 |
2.6 |
0.770 |
2 |
0 |
0 |
0.000 |
45 |
45 |
|
[5MC]A:1407 |
21 |
1 |
449 |
cf |
A |
x,y,z |
1_555 |
33 |
4 |
213766 |
244.6 |
1.3 |
0.897 |
5 |
0 |
0 |
0.000 |
46 |
46 |
|
I |
24 |
10 |
8453 |
◊ |
G |
x,y,z |
1_555 |
28 |
8 |
10433 |
243.2 |
-3.1 |
0.186 |
2 |
0 |
0 |
0.002 |
47 |
47 |
|
K |
32 |
9 |
7446 |
◊ |
G |
x,y,z |
1_555 |
27 |
7 |
10433 |
235.1 |
-1.3 |
0.436 |
1 |
0 |
0 |
0.000 |
48 |
48 |
|
[NMY]A:1824 |
27 |
1 |
783 |
f |
A |
x,y,z |
1_555 |
38 |
9 |
213766 |
232.2 |
-5.0 |
0.623 |
5 |
0 |
0 |
0.004 |
49 |
49 |
|
[PSU]A:1540 |
19 |
1 |
434 |
cf |
A |
x,y,z |
1_555 |
33 |
9 |
213766 |
223.6 |
-3.3 |
0.726 |
0 |
0 |
0 |
0.002 |
50 |
50 |
|
Q |
22 |
5 |
7893 |
◊ |
L |
x,y,z |
1_555 |
22 |
6 |
9583 |
203.4 |
-3.5 |
0.178 |
1 |
0 |
0 |
0.002 |
51 |
51 |
|
J |
20 |
5 |
7664 |
◊ |
J |
-y+1,-x+1,-z+1/2 |
8_665 |
20 |
5 |
7664 |
191.5 |
2.5 |
0.815 |
0 |
0 |
0 |
0.000 |
52 |
52 |
|
[5MC]A:967 |
17 |
1 |
452 |
cf |
A |
x,y,z |
1_555 |
25 |
4 |
213766 |
180.5 |
-0.7 |
0.658 |
0 |
0 |
0 |
0.000 |
53 |
53 |
|
K |
21 |
8 |
7446 |
◊ |
A |
x,y,z-1 |
1_554 |
20 |
2 |
213766 |
172.3 |
-0.3 |
0.774 |
2 |
0 |
0 |
0.000 |
54 |
54 |
|
[PSU]A:1541 |
15 |
1 |
427 |
cf |
A |
x,y,z |
1_555 |
23 |
6 |
213766 |
162.4 |
-3.4 |
0.575 |
2 |
0 |
0 |
0.002 |
55 |
55 |
|
[5MC]A:1400 |
15 |
1 |
452 |
cf |
A |
x,y,z |
1_555 |
20 |
4 |
213766 |
157.1 |
-0.1 |
0.811 |
0 |
0 |
0 |
0.000 |
56 |
56 |
|
J |
18 |
8 |
7664 |
◊ |
I |
x,y,z |
1_555 |
15 |
4 |
8453 |
152.8 |
-1.3 |
0.243 |
0 |
0 |
0 |
0.000 |
57 |
57 |
|
[5MC]A:967 |
16 |
1 |
452 |
cf |
[M2G]A:966 |
x,y,z |
1_555 |
19 |
1 |
536 |
142.7 |
0.6 |
0.762 |
0 |
0 |
0 |
0.000 |
58 |
58 |
|
Q |
18 |
5 |
7893 |
◊ |
H |
x,y,z |
1_555 |
17 |
4 |
8395 |
133.5 |
0.3 |
0.591 |
1 |
0 |
0 |
0.000 |
59 |
59 |
|
[K]A:1740 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
20 |
7 |
213766 |
131.9 |
-83.5 |
0.000 |
0 |
0 |
0 |
0.046 |
60 |
60 |
|
[MA6]A:1519 |
19 |
1 |
514 |
cf |
[MA6]A:1518 |
x,y,z |
1_555 |
20 |
1 |
509 |
131.0 |
3.8 |
0.462 |
0 |
0 |
0 |
0.000 |
61 |
61 |
|
[PSU]A:1541 |
15 |
1 |
427 |
cf |
[PSU]A:1540 |
x,y,z |
1_555 |
17 |
1 |
434 |
127.5 |
0.0 |
0.677 |
1 |
0 |
0 |
0.000 |
62 |
62 |
|
[K]A:1743 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
26 |
12 |
213766 |
124.9 |
-84.5 |
0.000 |
0 |
0 |
0 |
0.087 |
63 |
|
[K]A:1742 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
25 |
11 |
213766 |
120.4 |
-72.8 |
0.000 |
0 |
0 |
0 |
0.087 |
Average: |
122.7 |
-78.7 |
0.000 |
0 |
0 |
0 |
0.087 |
63 |
64 |
|
[K]A:1756 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
20 |
5 |
213766 |
120.2 |
-67.2 |
0.000 |
0 |
0 |
0 |
0.037 |
64 |
65 |
|
[K]A:1754 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
213766 |
118.7 |
-64.4 |
0.000 |
0 |
0 |
0 |
0.035 |
65 |
66 |
|
[K]A:1738 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
21 |
8 |
213766 |
116.0 |
-69.1 |
0.000 |
0 |
0 |
0 |
0.038 |
66 |
67 |
|
[K]A:1739 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
16 |
8 |
213766 |
115.0 |
-74.3 |
0.000 |
0 |
0 |
0 |
0.041 |
67 |
68 |
|
[K]A:1750 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
19 |
7 |
213766 |
111.8 |
-70.3 |
0.000 |
0 |
0 |
0 |
0.039 |
68 |
69 |
|
[K]A:1749 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
213766 |
109.3 |
-57.5 |
0.000 |
0 |
0 |
0 |
0.032 |
69 |
70 |
|
A |
14 |
5 |
213766 |
◊ |
I |
-y+1/2,x-1/2,z+1/4 |
2_545 |
10 |
2 |
8453 |
108.7 |
-0.5 |
0.727 |
3 |
0 |
0 |
0.000 |
70 |
71 |
|
A |
13 |
2 |
213766 |
◊ |
G |
-y+1/2,x-1/2,z+1/4 |
2_545 |
12 |
3 |
10433 |
105.9 |
-1.9 |
0.519 |
1 |
0 |
0 |
0.000 |
71 |
72 |
|
[K]A:1744 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
13 |
4 |
213766 |
105.7 |
-58.4 |
0.000 |
0 |
0 |
0 |
0.032 |
72 |
73 |
|
[M2G]A:966 |
8 |
1 |
536 |
cf |
A |
x,y,z |
1_555 |
16 |
5 |
213766 |
105.1 |
-0.3 |
0.751 |
0 |
0 |
0 |
0.000 |
73 |
74 |
|
[K]A:1745 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
18 |
6 |
213766 |
104.5 |
-66.0 |
0.000 |
0 |
0 |
0 |
0.036 |
74 |
75 |
|
[K]A:1737 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
213766 |
103.9 |
-63.4 |
0.000 |
0 |
0 |
0 |
0.035 |
75 |
76 |
|
[K]A:1741 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
213766 |
103.4 |
-60.7 |
0.000 |
0 |
0 |
0 |
0.033 |
76 |
77 |
|
[K]A:1736 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
12 |
7 |
213766 |
100.7 |
-69.0 |
0.000 |
0 |
0 |
0 |
0.038 |
77 |
78 |
|
[K]A:1752 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
213766 |
97.6 |
-59.3 |
0.000 |
0 |
0 |
0 |
0.033 |
78 |
79 |
|
[K]A:1757 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
16 |
4 |
213766 |
93.1 |
-56.4 |
0.000 |
0 |
0 |
0 |
0.031 |
79 |
80 |
|
[K]A:1747 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
11 |
3 |
213766 |
90.0 |
-54.1 |
0.000 |
0 |
0 |
0 |
0.030 |
80 |
81 |
|
[K]A:1759 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
15 |
4 |
213766 |
85.8 |
-50.4 |
0.000 |
0 |
0 |
0 |
0.028 |
81 |
82 |
|
A |
11 |
1 |
213766 |
◊ |
[5MC]A:1400 |
-y+1/2,x-1/2,z+1/4 |
2_545 |
14 |
1 |
452 |
85.6 |
0.0 |
0.751 |
0 |
0 |
0 |
0.000 |
82 |
83 |
|
[NMY]A:1823 |
6 |
1 |
793 |
◊ |
P |
x,y,z |
1_555 |
16 |
5 |
5652 |
80.3 |
-0.4 |
0.428 |
0 |
0 |
0 |
0.000 |
83 |
84 |
|
E |
13 |
5 |
8614 |
◊ |
C |
x,y,z |
1_555 |
7 |
2 |
12137 |
75.7 |
1.2 |
0.665 |
1 |
1 |
0 |
0.000 |
84 |
85 |
|
[K]A:1751 |
1 |
1 |
216 |
f |
G |
x,y,z |
1_555 |
16 |
3 |
10433 |
74.5 |
-44.0 |
0.000 |
0 |
0 |
0 |
0.100 |
85 |
86 |
|
[K]A:1751 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
13 |
3 |
213766 |
72.7 |
-41.6 |
0.000 |
0 |
0 |
0 |
0.022 |
86 |
87 |
|
[K]A:1753 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
213766 |
72.3 |
-40.5 |
0.000 |
0 |
0 |
0 |
0.022 |
87 |
88 |
|
[K]A:1747 |
1 |
1 |
216 |
◊ |
M |
x,y,z |
1_555 |
14 |
4 |
8630 |
71.1 |
-41.3 |
0.000 |
0 |
0 |
0 |
0.020 |
88 |
89 |
|
[7MG]A:527 |
6 |
1 |
514 |
◊ |
L |
x,y,z |
1_555 |
10 |
4 |
9583 |
69.9 |
-0.1 |
0.570 |
1 |
0 |
0 |
0.000 |
89 |
90 |
|
A |
9 |
2 |
213766 |
◊ |
M |
x-1/2,-y+1/2,-z-1/4 |
5_454 |
7 |
3 |
8630 |
69.8 |
-2.1 |
0.362 |
0 |
0 |
0 |
0.000 |
90 |
91 |
|
N |
12 |
1 |
5726 |
◊ |
I |
x,y,z |
1_555 |
6 |
2 |
8453 |
65.9 |
-0.1 |
0.586 |
0 |
0 |
0 |
0.000 |
91 |
92 |
|
[K]A:1755 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
7 |
2 |
213766 |
63.0 |
-35.4 |
0.000 |
0 |
0 |
0 |
0.020 |
92 |
93 |
|
[K]A:1758 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
213766 |
62.3 |
-35.9 |
0.000 |
0 |
0 |
0 |
0.020 |
93 |
94 |
|
[K]A:1748 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
213766 |
59.6 |
-32.4 |
0.000 |
0 |
0 |
0 |
0.018 |
94 |
95 |
|
[K]A:1755 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
8 |
3 |
8614 |
58.6 |
-31.0 |
0.000 |
0 |
0 |
0 |
0.015 |
95 |
96 |
|
[M2G]A:966 |
6 |
1 |
536 |
◊ |
I |
x,y,z |
1_555 |
9 |
2 |
8453 |
58.1 |
-2.3 |
0.362 |
0 |
0 |
0 |
0.001 |
96 |
97 |
|
L |
5 |
2 |
9583 |
◊ |
H |
x,y,z |
1_555 |
7 |
2 |
8395 |
56.4 |
-0.8 |
0.291 |
0 |
0 |
0 |
0.000 |
97 |
98 |
|
U |
5 |
3 |
2497 |
◊ |
M |
x,y,z |
1_555 |
8 |
3 |
8630 |
52.8 |
0.6 |
0.626 |
0 |
0 |
0 |
0.000 |
98 |
99 |
|
[K]A:1743 |
1 |
1 |
216 |
f |
[K]A:1742 |
x,y,z |
1_555 |
1 |
1 |
216 |
51.0 |
-51.0 |
0.000 |
0 |
0 |
0 |
0.028 |
99 |
100 |
|
[MA6]A:1519 |
6 |
1 |
514 |
f |
[5MC]A:1404 |
x,y,z |
1_555 |
4 |
1 |
447 |
49.2 |
-2.5 |
0.238 |
0 |
0 |
0 |
0.001 |
100 |
101 |
|
[K]A:1756 |
1 |
1 |
216 |
f |
[PSU]A:516 |
x,y,z |
1_555 |
5 |
1 |
428 |
48.5 |
-25.6 |
0.000 |
0 |
0 |
0 |
0.014 |
101 |
102 |
|
C |
5 |
2 |
12137 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
12642 |
47.2 |
1.0 |
0.753 |
0 |
0 |
0 |
0.000 |
102 |
103 |
|
[K]A:1746 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
6 |
2 |
213766 |
47.1 |
-25.1 |
0.000 |
0 |
0 |
0 |
0.014 |
103 |
104 |
|
[NMY]A:1822 |
7 |
1 |
770 |
f |
[5MC]A:1407 |
x,y,z |
1_555 |
2 |
1 |
449 |
43.4 |
-0.2 |
0.437 |
1 |
0 |
0 |
0.000 |
104 |
105 |
|
[K]A:1749 |
1 |
1 |
216 |
◊ |
U |
x,y,z |
1_555 |
5 |
2 |
2497 |
42.0 |
-21.8 |
0.000 |
0 |
0 |
0 |
0.012 |
105 |
106 |
|
G |
8 |
4 |
10433 |
◊ |
G |
-y+1,-x+1,-z-1/2 |
8_664 |
8 |
4 |
10433 |
40.9 |
-0.0 |
0.535 |
0 |
0 |
0 |
0.000 |
106 |
107 |
|
[5MC]A:967 |
5 |
1 |
452 |
◊ |
I |
x,y,z |
1_555 |
4 |
1 |
8453 |
39.6 |
-0.4 |
0.322 |
0 |
0 |
0 |
0.000 |
107 |
108 |
|
[MA6]A:1519 |
4 |
1 |
514 |
f |
[UR3]A:1498 |
x,y,z |
1_555 |
6 |
1 |
454 |
39.4 |
1.8 |
0.698 |
0 |
0 |
0 |
0.000 |
108 |
109 |
|
[UR3]A:1498 |
5 |
1 |
454 |
f |
[5MC]A:1404 |
x,y,z |
1_555 |
6 |
1 |
447 |
30.3 |
0.1 |
0.620 |
0 |
0 |
0 |
0.000 |
109 |
110 |
|
[K]A:1757 |
1 |
1 |
216 |
◊ |
P |
x,y,z |
1_555 |
6 |
2 |
5652 |
30.2 |
-15.2 |
0.000 |
0 |
0 |
0 |
0.007 |
110 |
111 |
|
[K]A:1742 |
1 |
1 |
216 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
9583 |
27.6 |
-13.3 |
0.000 |
0 |
0 |
0 |
0.006 |
111 |
112 |
|
[UR3]A:1498 |
4 |
1 |
454 |
f |
[4OC]A:1402 |
x,y,z |
1_555 |
1 |
1 |
494 |
25.5 |
0.7 |
0.719 |
0 |
0 |
0 |
0.000 |
112 |
113 |
|
O |
2 |
1 |
6362 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
7117 |
25.0 |
0.3 |
0.446 |
0 |
0 |
0 |
0.000 |
113 |
114 |
|
[K]A:1748 |
1 |
1 |
216 |
f |
[K]A:1737 |
x,y,z |
1_555 |
1 |
1 |
216 |
19.8 |
-19.8 |
0.000 |
0 |
0 |
0 |
0.011 |
114 |
115 |
|
A |
4 |
2 |
213766 |
◊ |
D |
y,x,-z |
6_555 |
4 |
2 |
12155 |
19.3 |
-0.3 |
0.617 |
0 |
0 |
0 |
0.000 |
115 |
116 |
|
[2MG]A:1207 |
3 |
1 |
512 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
12137 |
19.3 |
0.2 |
0.626 |
0 |
0 |
0 |
0.000 |
116 |
117 |
|
[MA6]A:1518 |
3 |
1 |
509 |
f |
[UR3]A:1498 |
x,y,z |
1_555 |
4 |
1 |
454 |
17.7 |
0.9 |
0.597 |
0 |
0 |
0 |
0.000 |
117 |
118 |
|
[NMY]A:1822 |
4 |
1 |
770 |
f |
[5MC]A:1404 |
x,y,z |
1_555 |
3 |
1 |
447 |
15.8 |
-0.4 |
0.401 |
0 |
0 |
0 |
0.000 |
118 |
119 |
|
[K]A:1758 |
1 |
1 |
216 |
f |
[K]A:1744 |
x,y,z |
1_555 |
1 |
1 |
216 |
13.5 |
-13.5 |
0.000 |
0 |
0 |
0 |
0.007 |
119 |
120 |
|
E |
4 |
2 |
8614 |
◊ |
B |
y,x,-z |
6_555 |
2 |
2 |
12642 |
13.0 |
0.6 |
0.798 |
0 |
0 |
0 |
0.000 |
120 |
121 |
|
[ZN]N:101 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
213766 |
12.7 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.003 |
121 |
122 |
|
[5MC]A:1400 |
1 |
1 |
452 |
f |
[M2G]A:966 |
x,y,z |
1_555 |
3 |
1 |
536 |
10.8 |
0.3 |
0.500 |
0 |
0 |
0 |
0.000 |
122 |
123 |
|
[K]A:1745 |
1 |
1 |
216 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
9583 |
8.6 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.002 |
123 |
124 |
|
[K]A:1754 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
12137 |
8.1 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.002 |
124 |
125 |
|
A |
1 |
1 |
213766 |
◊ |
[PSU]A:1541 |
-y+1/2,x-1/2,z+1/4 |
2_545 |
1 |
1 |
427 |
6.4 |
-0.2 |
0.447 |
0 |
0 |
0 |
0.000 |
125 |
126 |
|
[K]A:1749 |
1 |
1 |
216 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
10433 |
5.9 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.002 |
126 |
127 |
|
S |
1 |
1 |
6047 |
◊ |
N |
x,y,z |
1_555 |
1 |
1 |
5726 |
2.0 |
-0.0 |
0.616 |
0 |
0 |
0 |
0.000 |
127 |
128 |
|
A |
1 |
1 |
213766 |
◊ |
K |
-y+1/2,x-1/2,z+1/4 |
2_545 |
1 |
1 |
7446 |
1.6 |
-0.0 |
0.499 |
0 |
0 |
0 |
0.000 |
|