## |
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 |
|
D |
128 |
37 |
56516 |
◊ |
A |
x,y-1,z |
1_545 |
153 |
46 |
55733 |
1343.6 |
-1.4 |
0.566 |
14 |
6 |
0 |
0.003 |
2 |
2 |
|
H |
108 |
21 |
6381 |
◊ |
G |
x,y,z |
1_555 |
102 |
20 |
4807 |
1029.2 |
-9.5 |
0.786 |
53 |
0 |
0 |
1.000 |
3 |
3 |
|
J |
109 |
21 |
5595 |
◊ |
I |
x,y,z |
1_555 |
99 |
20 |
4614 |
978.6 |
-9.9 |
0.736 |
54 |
0 |
0 |
1.000 |
4 |
4 |
|
L |
103 |
21 |
5671 |
◊ |
K |
x,y,z |
1_555 |
91 |
20 |
4641 |
964.6 |
-12.5 |
0.683 |
64 |
0 |
0 |
1.000 |
5 |
5 |
|
B |
113 |
37 |
56138 |
x |
B |
-x+1,y-1/2,-z+1 |
2_646 |
88 |
32 |
56138 |
962.2 |
-1.2 |
0.523 |
4 |
4 |
0 |
0.000 |
6 |
6 |
|
F |
102 |
20 |
4749 |
◊ |
E |
x,y,z |
1_555 |
99 |
20 |
4842 |
945.3 |
-8.2 |
0.759 |
52 |
0 |
0 |
1.000 |
7 |
7 |
|
D |
90 |
24 |
56516 |
◊ |
N |
x,y-1,z |
1_545 |
84 |
26 |
10781 |
818.6 |
-2.3 |
0.662 |
7 |
11 |
0 |
0.000 |
8 |
8 |
|
M |
75 |
23 |
10894 |
◊ |
A |
x,y,z |
1_555 |
94 |
30 |
55733 |
730.6 |
0.8 |
0.812 |
8 |
3 |
0 |
0.000 |
9 |
9 |
|
A |
74 |
22 |
55733 |
x |
A |
-x,y-1/2,-z |
2_545 |
96 |
32 |
55733 |
712.8 |
-0.7 |
0.313 |
4 |
0 |
0 |
0.000 |
10 |
10 |
|
D |
70 |
20 |
56516 |
x |
D |
-x+1,y-1/2,-z |
2_645 |
76 |
28 |
56516 |
618.8 |
1.9 |
0.214 |
3 |
0 |
0 |
0.000 |
11 |
11 |
|
D |
65 |
23 |
56516 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
71 |
21 |
56138 |
615.4 |
-2.1 |
0.425 |
1 |
0 |
0 |
0.000 |
12 |
12 |
|
N |
66 |
20 |
10781 |
◊ |
B |
x,y,z |
1_555 |
67 |
25 |
56138 |
597.5 |
-1.9 |
0.648 |
4 |
0 |
0 |
0.000 |
13 |
13 |
|
H |
69 |
14 |
6381 |
◊ |
B |
x,y,z |
1_555 |
94 |
28 |
56138 |
589.4 |
-10.9 |
0.527 |
4 |
0 |
0 |
0.090 |
14 |
14 |
|
P |
68 |
19 |
10953 |
◊ |
D |
x,y,z |
1_555 |
67 |
26 |
56516 |
581.7 |
1.2 |
0.786 |
3 |
1 |
0 |
0.000 |
15 |
|
O |
55 |
16 |
11035 |
◊ |
C |
x,y,z |
1_555 |
65 |
23 |
56496 |
520.0 |
0.8 |
0.784 |
3 |
0 |
0 |
0.000 |
Average: |
550.8 |
1.0 |
0.785 |
3 |
1 |
0 |
0.000 |
15 |
16 |
|
B |
72 |
25 |
56138 |
◊ |
C |
x,y-1,z |
1_545 |
74 |
22 |
56496 |
534.7 |
-1.6 |
0.507 |
0 |
1 |
0 |
0.000 |
16 |
17 |
|
C |
55 |
18 |
56496 |
x |
C |
-x,y-1/2,-z+1 |
2_546 |
53 |
20 |
56496 |
518.1 |
1.2 |
0.592 |
3 |
3 |
0 |
0.000 |
17 |
18 |
|
B |
58 |
16 |
56138 |
x |
B |
x,y-1,z |
1_545 |
60 |
19 |
56138 |
517.8 |
-1.6 |
0.435 |
2 |
0 |
0 |
0.000 |
18 |
19 |
|
D |
55 |
14 |
56516 |
◊ |
O |
x,y-1,z-1 |
1_544 |
54 |
13 |
11035 |
509.3 |
-1.1 |
0.646 |
5 |
6 |
0 |
0.000 |
19 |
20 |
|
A |
64 |
20 |
55733 |
x |
A |
x,y-1,z |
1_545 |
52 |
13 |
55733 |
490.4 |
1.1 |
0.674 |
4 |
2 |
0 |
0.000 |
20 |
21 |
|
P |
48 |
15 |
10953 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
55 |
17 |
56138 |
462.2 |
-4.3 |
0.347 |
1 |
0 |
0 |
0.000 |
21 |
22 |
|
B |
51 |
20 |
56138 |
◊ |
A |
x,y,z |
1_555 |
51 |
15 |
55733 |
456.8 |
1.8 |
0.717 |
3 |
1 |
0 |
0.000 |
22 |
23 |
|
D |
60 |
18 |
56516 |
◊ |
C |
x,y-1,z-1 |
1_544 |
56 |
21 |
56496 |
438.2 |
-0.1 |
0.596 |
4 |
1 |
0 |
0.000 |
23 |
24 |
|
L |
47 |
10 |
5671 |
◊ |
D |
x,y,z |
1_555 |
52 |
14 |
56516 |
404.3 |
-10.7 |
0.334 |
4 |
0 |
0 |
0.089 |
24 |
25 |
|
D |
40 |
12 |
56516 |
x |
D |
x,y-1,z |
1_545 |
42 |
12 |
56516 |
385.3 |
3.1 |
0.807 |
8 |
1 |
0 |
0.000 |
25 |
26 |
|
C |
60 |
21 |
56496 |
◊ |
B |
x,y,z |
1_555 |
42 |
13 |
56138 |
366.9 |
-4.0 |
0.142 |
1 |
0 |
0 |
0.000 |
26 |
27 |
|
P |
43 |
9 |
10953 |
◊ |
O |
x,y-2,z-1 |
1_534 |
45 |
13 |
11035 |
354.8 |
-2.4 |
0.622 |
3 |
0 |
0 |
0.000 |
27 |
28 |
|
K |
38 |
6 |
4641 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
54 |
17 |
56516 |
354.4 |
-7.2 |
0.315 |
4 |
0 |
0 |
0.000 |
28 |
29 |
|
B |
49 |
15 |
56138 |
◊ |
I |
x,y-1,z |
1_545 |
34 |
7 |
4614 |
321.2 |
-8.5 |
0.223 |
0 |
0 |
0 |
0.000 |
29 |
30 |
|
K |
37 |
4 |
4641 |
◊ |
A |
x,y-1,z |
1_545 |
42 |
13 |
55733 |
311.7 |
-4.8 |
0.432 |
4 |
0 |
0 |
0.002 |
30 |
31 |
|
M |
30 |
11 |
10894 |
◊ |
C |
x,y-1,z |
1_545 |
32 |
12 |
56496 |
289.8 |
-2.4 |
0.464 |
0 |
0 |
0 |
0.000 |
31 |
32 |
|
D |
32 |
9 |
56516 |
◊ |
A |
x,y,z |
1_555 |
29 |
8 |
55733 |
286.2 |
-0.2 |
0.568 |
2 |
4 |
0 |
0.000 |
32 |
33 |
|
A |
34 |
15 |
55733 |
◊ |
C |
-x,y-1/2,-z+1 |
2_546 |
28 |
8 |
56496 |
281.2 |
-0.2 |
0.585 |
3 |
0 |
0 |
0.000 |
33 |
34 |
|
G |
30 |
6 |
4807 |
◊ |
B |
x,y,z |
1_555 |
32 |
12 |
56138 |
261.9 |
-7.6 |
0.224 |
0 |
0 |
0 |
0.042 |
34 |
35 |
|
E |
25 |
6 |
4842 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
42 |
14 |
55733 |
260.3 |
-0.6 |
0.488 |
2 |
0 |
0 |
0.000 |
35 |
36 |
|
P |
27 |
5 |
10953 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
34 |
9 |
56516 |
251.5 |
-0.1 |
0.648 |
3 |
2 |
0 |
0.000 |
36 |
37 |
|
M |
27 |
8 |
10894 |
◊ |
C |
-x,y-1/2,-z+1 |
2_546 |
26 |
10 |
56496 |
238.0 |
2.5 |
0.880 |
3 |
0 |
0 |
0.000 |
37 |
38 |
|
K |
26 |
4 |
4641 |
◊ |
D |
x,y,z |
1_555 |
27 |
10 |
56516 |
227.9 |
-4.8 |
0.332 |
0 |
0 |
0 |
0.025 |
38 |
39 |
|
G |
22 |
5 |
4807 |
◊ |
C |
x,y,z |
1_555 |
37 |
11 |
56496 |
206.3 |
-5.7 |
0.259 |
4 |
0 |
0 |
0.000 |
39 |
40 |
|
C |
22 |
7 |
56496 |
x |
C |
x,y-1,z |
1_545 |
26 |
7 |
56496 |
204.6 |
-0.7 |
0.505 |
1 |
0 |
0 |
0.000 |
40 |
41 |
|
J |
26 |
7 |
5595 |
◊ |
C |
x,y,z |
1_555 |
31 |
11 |
56496 |
192.4 |
-2.6 |
0.600 |
0 |
0 |
0 |
0.000 |
41 |
42 |
|
E |
23 |
3 |
4842 |
◊ |
A |
x,y,z |
1_555 |
24 |
6 |
55733 |
181.3 |
2.1 |
0.747 |
3 |
0 |
0 |
0.000 |
42 |
43 |
|
B |
28 |
9 |
56138 |
◊ |
O |
x,y-1,z |
1_545 |
12 |
3 |
11035 |
175.1 |
-0.1 |
0.626 |
1 |
3 |
0 |
0.000 |
43 |
44 |
|
P |
19 |
8 |
10953 |
◊ |
N |
-x+1,y-3/2,-z |
2_635 |
23 |
7 |
10781 |
170.3 |
-1.2 |
0.586 |
2 |
0 |
0 |
0.000 |
44 |
45 |
|
E |
21 |
5 |
4842 |
◊ |
A |
x,y-1,z |
1_545 |
16 |
6 |
55733 |
161.7 |
-3.0 |
0.409 |
1 |
0 |
0 |
0.000 |
45 |
46 |
|
B |
16 |
5 |
56138 |
◊ |
H |
-x+1,y-1/2,-z+1 |
2_646 |
18 |
4 |
6381 |
145.1 |
-5.1 |
0.249 |
0 |
0 |
0 |
0.000 |
46 |
47 |
|
L |
18 |
4 |
5671 |
◊ |
A |
x,y-1,z |
1_545 |
16 |
5 |
55733 |
142.1 |
-0.8 |
0.537 |
0 |
0 |
0 |
0.000 |
47 |
48 |
|
F |
13 |
3 |
4749 |
◊ |
A |
x,y,z |
1_555 |
17 |
6 |
55733 |
136.2 |
-4.6 |
0.305 |
2 |
0 |
0 |
0.000 |
48 |
49 |
|
[DOC]I:101 |
14 |
1 |
424 |
cf |
I |
x,y,z |
1_555 |
14 |
1 |
4614 |
125.7 |
3.4 |
0.563 |
0 |
0 |
0 |
0.000 |
49 |
50 |
|
N |
11 |
2 |
10781 |
◊ |
C |
x,y,z |
1_555 |
17 |
6 |
56496 |
113.2 |
-0.6 |
0.499 |
0 |
0 |
0 |
0.000 |
50 |
51 |
|
A |
11 |
8 |
55733 |
◊ |
O |
x,y-1,z-1 |
1_544 |
13 |
5 |
11035 |
105.1 |
-0.4 |
0.595 |
0 |
0 |
0 |
0.000 |
51 |
52 |
|
C |
15 |
4 |
56496 |
◊ |
I |
x,y-1,z |
1_545 |
15 |
4 |
4614 |
99.5 |
-3.4 |
0.342 |
1 |
0 |
0 |
0.000 |
53 |
|
K |
16 |
3 |
4641 |
◊ |
D |
x,y-1,z |
1_545 |
11 |
3 |
56516 |
96.0 |
-2.8 |
0.404 |
0 |
0 |
0 |
0.000 |
Average: |
97.8 |
-3.1 |
0.373 |
1 |
0 |
0 |
0.000 |
52 |
54 |
|
F |
10 |
2 |
4749 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
12 |
3 |
55733 |
92.1 |
-0.7 |
0.549 |
1 |
0 |
0 |
0.000 |
53 |
55 |
|
B |
12 |
4 |
56138 |
◊ |
J |
x,y-1,z |
1_545 |
13 |
4 |
5595 |
89.0 |
-1.1 |
0.554 |
0 |
0 |
0 |
0.000 |
54 |
56 |
|
B |
13 |
4 |
56138 |
◊ |
G |
-x+1,y-1/2,-z+1 |
2_646 |
12 |
4 |
4807 |
84.6 |
-0.9 |
0.529 |
0 |
0 |
0 |
0.000 |
55 |
57 |
|
M |
8 |
3 |
10894 |
◊ |
N |
x,y-1,z |
1_545 |
8 |
2 |
10781 |
84.3 |
-1.9 |
0.262 |
0 |
0 |
0 |
0.000 |
56 |
58 |
|
[DOC]I:101 |
8 |
1 |
424 |
◊ |
J |
x,y,z |
1_555 |
10 |
4 |
5595 |
76.8 |
0.0 |
0.457 |
3 |
0 |
0 |
0.041 |
57 |
59 |
|
E |
10 |
4 |
4842 |
◊ |
D |
x,y,z |
1_555 |
8 |
4 |
56516 |
56.7 |
-1.2 |
0.468 |
0 |
0 |
0 |
0.000 |
58 |
60 |
|
[MG]C:1304 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
4 |
4 |
56496 |
49.4 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.069 |
61 |
|
[MG]D:1304 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
1 |
1 |
56516 |
49.0 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.069 |
Average: |
49.2 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.069 |
59 |
62 |
|
[MG]B:1304 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
3 |
3 |
56138 |
49.1 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.069 |
60 |
63 |
|
[ZN]D:1302 |
1 |
1 |
98 |
cf |
D |
x,y,z |
1_555 |
6 |
4 |
56516 |
48.8 |
-36.1 |
0.000 |
0 |
0 |
0 |
0.256 |
64 |
|
[ZN]C:1302 |
1 |
1 |
98 |
cf |
C |
x,y,z |
1_555 |
6 |
4 |
56496 |
47.0 |
-37.6 |
0.000 |
0 |
0 |
0 |
0.256 |
Average: |
47.9 |
-36.9 |
0.000 |
0 |
0 |
0 |
0.256 |
61 |
65 |
|
[ZN]A:1302 |
1 |
1 |
98 |
cf |
A |
x,y,z |
1_555 |
6 |
4 |
55733 |
48.4 |
-36.1 |
0.000 |
0 |
0 |
0 |
0.030 |
62 |
66 |
|
[ZN]B:1302 |
1 |
1 |
98 |
cf |
B |
x,y,z |
1_555 |
5 |
4 |
56138 |
48.3 |
-34.5 |
0.000 |
0 |
0 |
0 |
0.245 |
63 |
67 |
|
M |
3 |
1 |
10894 |
◊ |
A |
x,y-1,z |
1_545 |
6 |
4 |
55733 |
48.0 |
-0.1 |
0.433 |
1 |
2 |
0 |
0.000 |
64 |
68 |
|
[ZN]C:1301 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
8 |
7 |
56496 |
45.2 |
-32.9 |
0.000 |
0 |
0 |
0 |
0.437 |
69 |
|
[ZN]D:1301 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
8 |
7 |
56516 |
43.5 |
-31.5 |
0.000 |
0 |
0 |
0 |
0.437 |
70 |
|
[ZN]C:1303 |
1 |
1 |
98 |
cf |
C |
x,y,z |
1_555 |
7 |
6 |
56496 |
40.1 |
-30.8 |
0.000 |
0 |
0 |
0 |
0.437 |
71 |
|
[ZN]D:1303 |
1 |
1 |
98 |
cf |
D |
x,y,z |
1_555 |
6 |
6 |
56516 |
39.0 |
-30.1 |
0.000 |
0 |
0 |
0 |
0.437 |
Average: |
42.0 |
-31.3 |
0.000 |
0 |
0 |
0 |
0.437 |
65 |
72 |
|
[ZN]A:1301 |
1 |
1 |
98 |
cf |
A |
x,y,z |
1_555 |
6 |
5 |
55733 |
43.5 |
-31.5 |
0.000 |
0 |
0 |
0 |
0.027 |
66 |
73 |
|
[ZN]B:1301 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
6 |
56138 |
42.5 |
-29.9 |
0.000 |
0 |
0 |
0 |
0.420 |
74 |
|
[ZN]B:1303 |
1 |
1 |
98 |
cf |
B |
x,y,z |
1_555 |
6 |
5 |
56138 |
38.6 |
-29.3 |
0.000 |
0 |
0 |
0 |
0.420 |
Average: |
40.5 |
-29.6 |
0.000 |
0 |
0 |
0 |
0.420 |
67 |
75 |
|
L |
5 |
2 |
5671 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
8 |
4 |
56516 |
40.4 |
-0.3 |
0.587 |
0 |
0 |
0 |
0.000 |
68 |
76 |
|
[ZN]A:1303 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
5 |
4 |
55733 |
39.1 |
-30.4 |
0.000 |
0 |
0 |
0 |
0.026 |
69 |
77 |
|
M |
2 |
1 |
10894 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
5 |
2 |
55733 |
38.2 |
-0.1 |
0.299 |
0 |
0 |
0 |
0.000 |
70 |
78 |
|
L |
6 |
3 |
5671 |
◊ |
D |
x,y-1,z |
1_545 |
5 |
3 |
56516 |
37.0 |
-1.1 |
0.496 |
1 |
0 |
0 |
0.000 |
71 |
79 |
|
A |
5 |
2 |
55733 |
◊ |
O |
-x,y-1/2,-z+1 |
2_546 |
4 |
2 |
11035 |
33.3 |
0.9 |
0.844 |
0 |
0 |
0 |
0.000 |
72 |
80 |
|
D |
4 |
3 |
56516 |
◊ |
N |
-x+1,y-1/2,-z |
2_645 |
5 |
2 |
10781 |
31.1 |
0.0 |
0.554 |
0 |
0 |
0 |
0.000 |
73 |
81 |
|
B |
4 |
2 |
56138 |
◊ |
G |
x,y-1,z |
1_545 |
4 |
2 |
4807 |
27.3 |
-1.4 |
0.367 |
0 |
0 |
0 |
0.000 |
74 |
82 |
|
B |
9 |
4 |
56138 |
◊ |
N |
x,y-1,z |
1_545 |
4 |
3 |
10781 |
26.6 |
0.4 |
0.724 |
0 |
0 |
0 |
0.000 |
75 |
83 |
|
N |
3 |
1 |
10781 |
◊ |
A |
x,y,z |
1_555 |
4 |
1 |
55733 |
24.7 |
0.9 |
0.829 |
0 |
0 |
0 |
0.000 |
76 |
84 |
|
I |
1 |
1 |
4614 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
56496 |
23.6 |
-1.2 |
0.285 |
1 |
0 |
0 |
0.000 |
77 |
85 |
|
P |
3 |
1 |
10953 |
◊ |
C |
x,y-1,z-1 |
1_544 |
4 |
2 |
56496 |
23.1 |
0.6 |
0.818 |
0 |
0 |
0 |
0.000 |
78 |
86 |
|
[ZN]B:1303 |
1 |
1 |
98 |
f |
[ZN]B:1301 |
x,y,z |
1_555 |
1 |
1 |
98 |
18.0 |
-14.4 |
0.000 |
0 |
0 |
0 |
0.102 |
79 |
87 |
|
C |
1 |
1 |
56496 |
◊ |
J |
x,y-1,z |
1_545 |
2 |
1 |
5595 |
17.9 |
-0.3 |
0.517 |
0 |
0 |
0 |
0.000 |
80 |
88 |
|
[ZN]D:1303 |
1 |
1 |
98 |
f |
[ZN]D:1301 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.8 |
-13.5 |
0.000 |
0 |
0 |
0 |
0.096 |
81 |
89 |
|
[ZN]A:1303 |
1 |
1 |
98 |
f |
[ZN]A:1301 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.5 |
-13.2 |
0.000 |
0 |
0 |
0 |
0.011 |
82 |
90 |
|
[ZN]C:1303 |
1 |
1 |
98 |
f |
[ZN]C:1301 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.4 |
-13.1 |
0.000 |
0 |
0 |
0 |
0.010 |
83 |
91 |
|
M |
3 |
1 |
10894 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
56138 |
14.7 |
0.2 |
0.702 |
0 |
0 |
0 |
0.000 |
84 |
92 |
|
P |
2 |
1 |
10953 |
◊ |
B |
x,y-1,z-1 |
1_544 |
3 |
1 |
56138 |
14.2 |
-0.0 |
0.511 |
0 |
0 |
0 |
0.000 |
85 |
93 |
|
B |
1 |
1 |
56138 |
◊ |
O |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
1 |
11035 |
12.3 |
-0.0 |
0.580 |
0 |
0 |
0 |
0.000 |
86 |
94 |
|
F |
5 |
2 |
4749 |
◊ |
A |
x,y-1,z |
1_545 |
2 |
1 |
55733 |
11.5 |
-0.0 |
0.688 |
0 |
0 |
0 |
0.000 |
87 |
95 |
|
H |
3 |
1 |
6381 |
◊ |
C |
x,y,z |
1_555 |
4 |
3 |
56496 |
11.4 |
0.2 |
0.634 |
0 |
0 |
0 |
0.000 |
88 |
96 |
|
[ZN]B:1303 |
1 |
1 |
98 |
f |
[ZN]B:1302 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.7 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.044 |
89 |
97 |
|
[ZN]C:1303 |
1 |
1 |
98 |
f |
[ZN]C:1302 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.2 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.004 |
90 |
98 |
|
[ZN]D:1303 |
1 |
1 |
98 |
f |
[ZN]D:1302 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.2 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.041 |
91 |
99 |
|
[ZN]A:1303 |
1 |
1 |
98 |
f |
[ZN]A:1302 |
x,y,z |
1_555 |
1 |
1 |
98 |
6.7 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.004 |
92 |
100 |
|
[ZN]B:1302 |
1 |
1 |
98 |
f |
[ZN]B:1301 |
x,y,z |
1_555 |
1 |
1 |
98 |
5.3 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.030 |
93 |
101 |
|
M |
1 |
1 |
10894 |
◊ |
O |
-x,y-3/2,-z+1 |
2_536 |
1 |
1 |
11035 |
2.8 |
0.1 |
0.743 |
0 |
0 |
0 |
0.000 |
94 |
102 |
|
[ZN]A:1302 |
1 |
1 |
98 |
f |
[ZN]A:1301 |
x,y,z |
1_555 |
1 |
1 |
98 |
2.5 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.002 |
95 |
103 |
|
[ZN]D:1302 |
1 |
1 |
98 |
f |
[ZN]D:1301 |
x,y,z |
1_555 |
1 |
1 |
98 |
2.1 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.012 |
96 |
104 |
|
F |
1 |
1 |
4749 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
56516 |
0.4 |
-0.0 |
0.489 |
0 |
0 |
0 |
0.000 |
|