## |
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 |
|
H |
134 |
36 |
12894 |
◊ |
F |
x,y,z |
1_555 |
137 |
38 |
13006 |
1250.7 |
-3.7 |
0.780 |
19 |
13 |
0 |
0.340 |
2 |
|
G |
137 |
37 |
12806 |
◊ |
A |
x,y,z |
1_555 |
136 |
37 |
12792 |
1242.7 |
-2.7 |
0.846 |
11 |
8 |
0 |
0.340 |
3 |
|
E |
133 |
36 |
12812 |
◊ |
B |
x,y,z |
1_555 |
136 |
37 |
13003 |
1240.5 |
-2.7 |
0.823 |
15 |
11 |
0 |
0.340 |
4 |
|
D |
135 |
37 |
12788 |
◊ |
C |
x,y,z |
1_555 |
133 |
37 |
12850 |
1237.5 |
-1.5 |
0.883 |
11 |
10 |
0 |
0.340 |
Average: |
1242.8 |
-2.7 |
0.833 |
14 |
11 |
0 |
0.340 |
2 |
5 |
|
D |
91 |
27 |
12788 |
◊ |
G |
-x-1/2,y-1/2,-z |
4_445 |
93 |
27 |
12806 |
814.5 |
-10.4 |
0.261 |
9 |
0 |
0 |
0.468 |
6 |
|
E |
93 |
28 |
12812 |
◊ |
F |
-x,y-1,-z |
2_545 |
93 |
27 |
13006 |
807.3 |
-9.9 |
0.270 |
9 |
0 |
0 |
0.468 |
7 |
|
H |
93 |
27 |
12894 |
◊ |
B |
-x,y,-z |
2_555 |
88 |
26 |
13003 |
793.4 |
-9.6 |
0.230 |
8 |
0 |
0 |
0.468 |
8 |
|
C |
92 |
26 |
12850 |
◊ |
A |
-x-1/2,y-1/2,-z-1 |
4_444 |
88 |
26 |
12792 |
770.9 |
-9.1 |
0.256 |
9 |
0 |
0 |
0.468 |
Average: |
796.5 |
-9.7 |
0.254 |
9 |
0 |
0 |
0.468 |
3 |
9 |
|
E |
76 |
25 |
12812 |
◊ |
C |
x,y,z |
1_555 |
72 |
22 |
12850 |
654.7 |
0.9 |
0.885 |
11 |
0 |
0 |
0.000 |
10 |
|
D |
73 |
23 |
12788 |
◊ |
B |
x,y,z |
1_555 |
78 |
24 |
13003 |
652.0 |
1.3 |
0.892 |
10 |
0 |
0 |
0.000 |
11 |
|
G |
75 |
24 |
12806 |
◊ |
F |
x,y,z |
1_555 |
77 |
23 |
13006 |
650.8 |
0.2 |
0.845 |
9 |
0 |
0 |
0.000 |
12 |
|
H |
76 |
24 |
12894 |
◊ |
A |
x,y,z |
1_555 |
70 |
23 |
12792 |
628.9 |
-0.1 |
0.833 |
10 |
0 |
0 |
0.000 |
Average: |
646.6 |
0.6 |
0.864 |
10 |
0 |
0 |
0.000 |
4 |
13 |
|
[UXP]F:501 |
26 |
1 |
541 |
f |
F |
x,y,z |
1_555 |
43 |
14 |
13006 |
297.6 |
-5.6 |
0.600 |
5 |
0 |
0 |
0.514 |
14 |
|
[UXP]H:501 |
26 |
1 |
549 |
f |
H |
x,y,z |
1_555 |
42 |
14 |
12894 |
297.6 |
-5.3 |
0.634 |
5 |
0 |
0 |
0.514 |
15 |
|
[UXP]E:501 |
25 |
1 |
547 |
f |
E |
x,y,z |
1_555 |
41 |
14 |
12812 |
296.2 |
-5.6 |
0.611 |
5 |
0 |
0 |
0.514 |
16 |
|
[UXP]D:501 |
25 |
1 |
546 |
f |
D |
x,y,z |
1_555 |
43 |
14 |
12788 |
296.0 |
-5.6 |
0.622 |
5 |
0 |
0 |
0.514 |
17 |
|
[UXP]B:501 |
25 |
1 |
542 |
f |
B |
x,y,z |
1_555 |
42 |
14 |
13003 |
295.9 |
-6.4 |
0.465 |
5 |
0 |
0 |
0.514 |
18 |
|
[UXP]A:501 |
26 |
1 |
543 |
f |
A |
x,y,z |
1_555 |
44 |
15 |
12792 |
294.5 |
-5.6 |
0.629 |
6 |
0 |
0 |
0.514 |
19 |
|
[UXP]G:501 |
26 |
1 |
539 |
f |
G |
x,y,z |
1_555 |
43 |
14 |
12806 |
293.6 |
-5.8 |
0.587 |
5 |
0 |
0 |
0.514 |
20 |
|
[UXP]C:501 |
25 |
1 |
541 |
f |
C |
x,y,z |
1_555 |
41 |
14 |
12850 |
289.9 |
-5.4 |
0.628 |
5 |
0 |
0 |
0.514 |
Average: |
295.2 |
-5.7 |
0.597 |
5 |
0 |
0 |
0.514 |
5 |
21 |
|
[EDO]D:504 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
20 |
8 |
12788 |
115.2 |
2.6 |
0.397 |
1 |
0 |
0 |
0.000 |
6 |
22 |
|
[EDO]A:502 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
21 |
9 |
12792 |
114.9 |
2.7 |
0.402 |
0 |
0 |
0 |
0.000 |
7 |
23 |
|
[EDO]A:506 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
11 |
8 |
12792 |
105.0 |
2.7 |
0.366 |
2 |
0 |
0 |
0.000 |
8 |
24 |
|
[EDO]B:507 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
17 |
9 |
13003 |
105.0 |
3.2 |
0.461 |
3 |
0 |
0 |
0.000 |
9 |
25 |
|
[DMS]B:509 |
4 |
1 |
208 |
◊ |
B |
x,y,z |
1_555 |
14 |
7 |
13003 |
104.9 |
2.0 |
0.414 |
0 |
0 |
0 |
0.000 |
10 |
26 |
|
[DMS]A:507 |
4 |
1 |
209 |
◊ |
A |
x,y,z |
1_555 |
12 |
6 |
12792 |
102.6 |
3.6 |
0.569 |
0 |
0 |
0 |
0.000 |
11 |
27 |
|
[DMS]D:506 |
4 |
1 |
210 |
f |
D |
x,y,z |
1_555 |
16 |
8 |
12788 |
102.1 |
1.5 |
0.418 |
2 |
0 |
0 |
0.000 |
12 |
28 |
|
[DMS]B:508 |
4 |
1 |
209 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
13003 |
100.6 |
1.6 |
0.424 |
1 |
0 |
0 |
0.000 |
13 |
29 |
|
[DMS]H:505 |
4 |
1 |
210 |
f |
H |
x,y,z |
1_555 |
14 |
7 |
12894 |
100.1 |
1.4 |
0.412 |
2 |
0 |
0 |
0.000 |
14 |
30 |
|
[DMS]G:504 |
4 |
1 |
209 |
f |
G |
x,y,z |
1_555 |
13 |
7 |
12806 |
100.0 |
1.3 |
0.413 |
2 |
0 |
0 |
0.000 |
15 |
31 |
|
[DMS]F:505 |
4 |
1 |
210 |
◊ |
F |
x,y,z |
1_555 |
14 |
7 |
13006 |
99.3 |
1.6 |
0.414 |
0 |
0 |
0 |
0.000 |
16 |
32 |
|
[EDO]C:504 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
15 |
6 |
12850 |
93.6 |
3.0 |
0.513 |
2 |
0 |
0 |
0.000 |
17 |
33 |
|
[DMS]E:506 |
4 |
1 |
210 |
f |
E |
x,y,z |
1_555 |
13 |
7 |
12812 |
93.5 |
0.7 |
0.408 |
1 |
0 |
0 |
0.000 |
18 |
34 |
|
[DMS]B:510 |
4 |
1 |
210 |
◊ |
B |
x,y,z |
1_555 |
15 |
6 |
13003 |
92.8 |
1.8 |
0.431 |
1 |
0 |
0 |
0.000 |
19 |
35 |
|
[EDO]F:502 |
4 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
14 |
7 |
13006 |
92.3 |
2.8 |
0.515 |
2 |
0 |
0 |
0.000 |
20 |
36 |
|
[EDO]D:505 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
16 |
6 |
12788 |
91.0 |
1.5 |
0.228 |
3 |
0 |
0 |
0.000 |
21 |
37 |
|
[DMS]E:507 |
4 |
1 |
209 |
f |
E |
x,y,z |
1_555 |
15 |
5 |
12812 |
88.6 |
1.8 |
0.402 |
0 |
0 |
0 |
0.000 |
22 |
38 |
|
[EDO]B:504 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
13003 |
87.3 |
3.0 |
0.322 |
2 |
0 |
0 |
0.000 |
23 |
39 |
|
[EDO]D:502 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
12788 |
87.1 |
1.5 |
0.230 |
0 |
0 |
0 |
0.000 |
40 |
|
[EDO]A:503 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
16 |
6 |
12792 |
79.6 |
0.9 |
0.667 |
1 |
0 |
0 |
0.000 |
Average: |
83.4 |
1.2 |
0.449 |
1 |
0 |
0 |
0.000 |
24 |
41 |
|
[EDO]B:502 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
13 |
5 |
13003 |
87.0 |
2.5 |
0.290 |
2 |
0 |
0 |
0.000 |
25 |
42 |
|
F |
8 |
2 |
13006 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
13003 |
86.0 |
0.8 |
0.773 |
2 |
1 |
0 |
0.000 |
43 |
|
H |
7 |
4 |
12894 |
◊ |
E |
x,y,z |
1_555 |
8 |
2 |
12812 |
57.3 |
-0.6 |
0.376 |
0 |
0 |
0 |
0.000 |
Average: |
71.6 |
0.1 |
0.575 |
1 |
1 |
0 |
0.000 |
26 |
44 |
|
[DMS]B:512 |
4 |
1 |
209 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
13003 |
85.8 |
1.2 |
0.446 |
1 |
0 |
0 |
0.000 |
27 |
45 |
|
[DMS]B:511 |
4 |
1 |
210 |
◊ |
H |
-x,y,-z |
2_555 |
15 |
5 |
12894 |
83.4 |
3.1 |
0.532 |
0 |
0 |
0 |
0.000 |
28 |
46 |
|
[DMS]D:507 |
4 |
1 |
210 |
◊ |
D |
x,y,z |
1_555 |
14 |
5 |
12788 |
83.1 |
2.4 |
0.538 |
1 |
0 |
0 |
0.000 |
29 |
47 |
|
[EDO]G:502 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
14 |
6 |
12806 |
83.1 |
1.3 |
0.221 |
1 |
0 |
0 |
0.000 |
30 |
48 |
|
[EDO]E:505 |
4 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
13 |
4 |
12812 |
82.2 |
2.4 |
0.317 |
2 |
0 |
0 |
0.000 |
31 |
49 |
|
[EDO]H:504 |
4 |
1 |
186 |
◊ |
H |
x,y,z |
1_555 |
13 |
4 |
12894 |
80.8 |
2.2 |
0.296 |
2 |
0 |
0 |
0.000 |
32 |
50 |
|
[EDO]E:503 |
4 |
1 |
185 |
◊ |
F |
-x,y-1,-z |
2_545 |
15 |
6 |
13006 |
80.2 |
2.5 |
0.476 |
1 |
0 |
0 |
0.000 |
33 |
51 |
|
[EDO]C:505 |
4 |
1 |
185 |
f |
A |
-x-1/2,y-1/2,-z-1 |
4_444 |
16 |
6 |
12792 |
79.8 |
2.0 |
0.270 |
2 |
0 |
0 |
0.000 |
34 |
52 |
|
[EDO]F:504 |
4 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
12 |
3 |
13006 |
79.3 |
2.2 |
0.298 |
3 |
0 |
0 |
0.023 |
53 |
|
[EDO]A:505 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
11 |
3 |
12792 |
71.7 |
1.4 |
0.827 |
4 |
0 |
0 |
0.023 |
Average: |
75.5 |
1.8 |
0.562 |
4 |
0 |
0 |
0.023 |
35 |
54 |
|
[DMS]B:511 |
4 |
1 |
210 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
13003 |
78.7 |
0.6 |
0.396 |
0 |
0 |
0 |
0.000 |
36 |
55 |
|
[EDO]D:503 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
13 |
3 |
12788 |
78.6 |
2.0 |
0.839 |
2 |
0 |
0 |
0.000 |
37 |
56 |
|
[EDO]C:506 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
15 |
5 |
12850 |
78.3 |
1.9 |
0.267 |
2 |
0 |
0 |
0.000 |
38 |
57 |
|
[DMS]D:507 |
4 |
1 |
210 |
f |
G |
-x-1/2,y-1/2,-z |
4_445 |
13 |
5 |
12806 |
78.3 |
1.5 |
0.402 |
0 |
0 |
0 |
0.000 |
39 |
58 |
|
[EDO]F:503 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
13 |
5 |
13006 |
77.9 |
1.4 |
0.211 |
1 |
0 |
0 |
0.000 |
40 |
59 |
|
[EDO]H:502 |
4 |
1 |
183 |
f |
H |
x,y,z |
1_555 |
12 |
5 |
12894 |
77.5 |
1.4 |
0.221 |
1 |
0 |
0 |
0.000 |
41 |
60 |
|
[EDO]E:505 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
13003 |
77.2 |
1.7 |
0.272 |
1 |
0 |
0 |
0.000 |
42 |
61 |
|
[EDO]B:503 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
16 |
7 |
13003 |
76.8 |
1.3 |
0.739 |
0 |
0 |
0 |
0.000 |
43 |
62 |
|
[EDO]A:504 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
12792 |
75.9 |
1.2 |
0.169 |
1 |
0 |
0 |
0.000 |
44 |
63 |
|
[EDO]E:504 |
4 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
12 |
4 |
12812 |
75.3 |
1.6 |
0.840 |
2 |
0 |
0 |
0.000 |
45 |
64 |
|
E |
9 |
2 |
12812 |
◊ |
F |
x,y-1,z |
1_545 |
7 |
5 |
13006 |
75.1 |
-0.8 |
0.353 |
1 |
0 |
0 |
0.000 |
46 |
65 |
|
[EDO]B:506 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
13003 |
74.8 |
2.2 |
0.296 |
1 |
0 |
0 |
0.000 |
47 |
66 |
|
[EDO]G:503 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
9 |
3 |
12806 |
73.1 |
1.8 |
0.853 |
2 |
0 |
0 |
0.000 |
48 |
67 |
|
[EDO]C:506 |
4 |
1 |
186 |
◊ |
A |
-x-1/2,y-1/2,-z-1 |
4_444 |
10 |
5 |
12792 |
72.7 |
2.2 |
0.312 |
2 |
0 |
0 |
0.000 |
49 |
68 |
|
[EDO]C:503 |
4 |
1 |
180 |
◊ |
A |
-x-1/2,y-1/2,-z-1 |
4_444 |
14 |
5 |
12792 |
72.4 |
2.4 |
0.286 |
0 |
0 |
0 |
0.000 |
50 |
69 |
|
[EDO]C:502 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
12850 |
71.5 |
1.6 |
0.318 |
0 |
0 |
0 |
0.000 |
51 |
70 |
|
[EDO]C:505 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
12850 |
70.6 |
2.2 |
0.905 |
2 |
0 |
0 |
0.000 |
52 |
71 |
|
[EDO]B:505 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
13003 |
70.0 |
1.0 |
0.162 |
1 |
0 |
0 |
0.000 |
53 |
72 |
|
[EDO]E:503 |
4 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
9 |
5 |
12812 |
68.4 |
2.0 |
0.921 |
4 |
0 |
0 |
0.000 |
54 |
73 |
|
[EDO]A:503 |
4 |
1 |
183 |
◊ |
G |
x,y,z |
1_555 |
9 |
3 |
12806 |
68.4 |
2.5 |
0.322 |
1 |
0 |
0 |
0.000 |
55 |
74 |
|
[EDO]H:503 |
3 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
12894 |
67.9 |
1.4 |
0.318 |
1 |
0 |
0 |
0.000 |
56 |
75 |
|
[EDO]H:502 |
4 |
1 |
183 |
◊ |
F |
x,y,z |
1_555 |
7 |
4 |
13006 |
67.9 |
2.3 |
0.928 |
1 |
0 |
0 |
0.000 |
57 |
76 |
|
[EDO]C:503 |
4 |
1 |
180 |
f |
C |
x,y,z |
1_555 |
15 |
5 |
12850 |
67.3 |
1.8 |
0.291 |
0 |
0 |
0 |
0.000 |
58 |
77 |
|
[EDO]E:502 |
3 |
1 |
184 |
◊ |
F |
-x,y-1,-z |
2_545 |
12 |
4 |
13006 |
67.0 |
1.9 |
0.263 |
1 |
0 |
0 |
0.000 |
59 |
78 |
|
[EDO]B:503 |
4 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
6 |
3 |
12812 |
66.7 |
2.3 |
0.330 |
2 |
0 |
0 |
0.000 |
60 |
79 |
|
[EDO]F:503 |
3 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
7 |
3 |
12894 |
65.3 |
2.9 |
0.649 |
0 |
0 |
0 |
0.000 |
61 |
80 |
|
[EDO]G:502 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
12792 |
64.9 |
2.2 |
0.936 |
2 |
0 |
0 |
0.000 |
62 |
81 |
|
[EDO]D:502 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
8 |
4 |
12850 |
61.8 |
2.3 |
0.929 |
1 |
0 |
0 |
0.000 |
63 |
82 |
|
C |
12 |
5 |
12850 |
◊ |
[EDO]A:504 |
-x-1/2,y-1/2,-z-1 |
4_444 |
4 |
1 |
185 |
61.3 |
0.8 |
0.703 |
2 |
0 |
0 |
0.000 |
64 |
83 |
|
[EDO]B:505 |
4 |
1 |
185 |
◊ |
H |
-x,y,-z |
2_555 |
13 |
6 |
12894 |
60.8 |
0.8 |
0.721 |
2 |
0 |
0 |
0.000 |
65 |
84 |
|
[DMS]B:510 |
4 |
1 |
210 |
f |
E |
x,y,z |
1_555 |
9 |
4 |
12812 |
58.9 |
-0.2 |
0.283 |
0 |
0 |
0 |
0.002 |
66 |
85 |
|
[EDO]H:503 |
4 |
1 |
185 |
◊ |
B |
-x,y,-z |
2_555 |
15 |
6 |
13003 |
57.4 |
1.0 |
0.715 |
0 |
0 |
0 |
0.000 |
67 |
86 |
|
[CL]E:508 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
8 |
5 |
12812 |
55.5 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.455 |
87 |
|
[CL]F:506 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
7 |
4 |
13006 |
55.5 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.455 |
88 |
|
[CL]D:508 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
12788 |
53.3 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.455 |
89 |
|
[CL]G:505 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
8 |
5 |
12806 |
52.5 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.455 |
90 |
|
[CL]H:506 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
12894 |
52.3 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.455 |
Average: |
53.8 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.455 |
68 |
91 |
|
C |
6 |
5 |
12850 |
◊ |
G |
x,y-1,z |
1_545 |
6 |
3 |
12806 |
53.2 |
-0.7 |
0.410 |
0 |
0 |
0 |
0.000 |
69 |
92 |
|
[UXP]C:501 |
5 |
1 |
541 |
◊ |
[UXP]A:501 |
-x-1/2,y-1/2,-z-1 |
4_444 |
6 |
1 |
543 |
50.5 |
-1.5 |
0.727 |
0 |
0 |
0 |
0.050 |
93 |
|
[UXP]D:501 |
5 |
1 |
546 |
◊ |
[UXP]G:501 |
-x-1/2,y-1/2,-z |
4_445 |
5 |
1 |
539 |
47.9 |
-1.5 |
0.677 |
0 |
0 |
0 |
0.050 |
94 |
|
[UXP]E:501 |
5 |
1 |
547 |
◊ |
[UXP]F:501 |
-x,y-1,-z |
2_545 |
5 |
1 |
541 |
46.5 |
-1.5 |
0.686 |
0 |
0 |
0 |
0.050 |
95 |
|
[UXP]H:501 |
5 |
1 |
549 |
◊ |
[UXP]B:501 |
-x,y,-z |
2_555 |
5 |
1 |
542 |
44.4 |
-1.4 |
0.727 |
0 |
0 |
0 |
0.050 |
Average: |
47.3 |
-1.5 |
0.704 |
0 |
0 |
0 |
0.050 |
70 |
96 |
|
[EDO]C:502 |
4 |
1 |
184 |
◊ |
A |
-x-1/2,y-1/2,-z-1 |
4_444 |
10 |
5 |
12792 |
49.9 |
0.8 |
0.674 |
0 |
0 |
0 |
0.000 |
71 |
97 |
|
H |
10 |
2 |
12894 |
◊ |
F |
-x,y,-z |
2_555 |
3 |
1 |
13006 |
43.6 |
-1.1 |
0.221 |
0 |
0 |
0 |
0.000 |
72 |
98 |
|
[DMS]B:508 |
3 |
1 |
209 |
◊ |
E |
x,y,z |
1_555 |
5 |
1 |
12812 |
42.2 |
1.2 |
0.374 |
0 |
0 |
0 |
0.000 |
73 |
99 |
|
[DMS]E:506 |
2 |
1 |
210 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
12850 |
41.9 |
1.9 |
0.774 |
0 |
0 |
0 |
0.000 |
74 |
100 |
|
[CL]E:508 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
6 |
4 |
13003 |
40.2 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.225 |
101 |
|
[CL]G:505 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
6 |
4 |
12792 |
40.0 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.225 |
102 |
|
[CL]H:506 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
6 |
4 |
13006 |
39.8 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.225 |
103 |
|
[CL]D:508 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
6 |
4 |
12850 |
39.8 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.225 |
104 |
|
[CL]F:506 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
6 |
4 |
12894 |
39.0 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.225 |
Average: |
39.8 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.225 |
75 |
105 |
|
[DMS]G:504 |
2 |
1 |
209 |
◊ |
F |
x,y,z |
1_555 |
11 |
5 |
13006 |
39.6 |
1.7 |
0.773 |
0 |
0 |
0 |
0.000 |
76 |
106 |
|
[EDO]E:502 |
3 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
5 |
2 |
12812 |
36.6 |
0.0 |
0.499 |
0 |
0 |
0 |
0.000 |
77 |
107 |
|
[EDO]C:504 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
4 |
1 |
12788 |
34.6 |
1.1 |
0.843 |
0 |
0 |
0 |
0.000 |
78 |
108 |
|
[DMS]B:509 |
3 |
1 |
208 |
f |
D |
x,y,z |
1_555 |
4 |
4 |
12788 |
32.2 |
1.3 |
0.400 |
0 |
0 |
0 |
0.000 |
79 |
109 |
|
[EDO]F:502 |
3 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
4 |
1 |
12894 |
29.9 |
1.1 |
0.890 |
0 |
0 |
0 |
0.000 |
80 |
110 |
|
[EDO]C:502 |
3 |
1 |
184 |
f |
[UXP]C:501 |
x,y,z |
1_555 |
2 |
1 |
541 |
27.2 |
0.2 |
0.872 |
1 |
0 |
0 |
0.008 |
81 |
111 |
|
[DMS]H:505 |
2 |
1 |
210 |
◊ |
A |
x,y,z |
1_555 |
7 |
5 |
12792 |
25.2 |
1.0 |
0.571 |
0 |
0 |
0 |
0.000 |
82 |
112 |
|
[DMS]D:506 |
2 |
1 |
210 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
13003 |
23.3 |
0.9 |
0.566 |
0 |
0 |
0 |
0.000 |
83 |
113 |
|
[EDO]H:503 |
1 |
1 |
185 |
◊ |
[UXP]B:501 |
-x,y,-z |
2_555 |
3 |
1 |
542 |
19.0 |
-0.1 |
0.861 |
0 |
0 |
0 |
0.000 |
84 |
114 |
|
[EDO]C:502 |
2 |
1 |
184 |
◊ |
[UXP]A:501 |
-x-1/2,y-1/2,-z-1 |
4_444 |
2 |
1 |
543 |
18.7 |
0.4 |
0.941 |
1 |
0 |
0 |
0.000 |
85 |
115 |
|
[DMS]F:505 |
2 |
1 |
210 |
f |
G |
x,y,z |
1_555 |
4 |
4 |
12806 |
18.0 |
0.5 |
0.574 |
0 |
0 |
0 |
0.000 |
86 |
116 |
|
[EDO]H:503 |
3 |
1 |
185 |
f |
[UXP]H:501 |
x,y,z |
1_555 |
2 |
1 |
549 |
17.5 |
0.0 |
0.810 |
0 |
0 |
0 |
0.000 |
87 |
117 |
|
F |
4 |
3 |
13006 |
◊ |
F |
-x,y,-z |
2_555 |
4 |
3 |
13006 |
17.0 |
-0.4 |
0.431 |
0 |
0 |
0 |
0.000 |
88 |
118 |
|
[EDO]B:505 |
3 |
1 |
185 |
f |
[UXP]B:501 |
x,y,z |
1_555 |
2 |
1 |
542 |
16.4 |
0.1 |
0.811 |
0 |
0 |
0 |
0.000 |
89 |
119 |
|
[EDO]B:505 |
1 |
1 |
185 |
◊ |
[UXP]H:501 |
-x,y,-z |
2_555 |
3 |
1 |
549 |
15.4 |
0.2 |
0.622 |
0 |
0 |
0 |
0.000 |
90 |
120 |
|
[UXP]C:501 |
1 |
1 |
541 |
◊ |
[EDO]A:504 |
-x-1/2,y-1/2,-z-1 |
4_444 |
1 |
1 |
185 |
13.2 |
0.2 |
0.632 |
0 |
0 |
0 |
0.000 |
91 |
121 |
|
[DMS]B:509 |
1 |
1 |
208 |
f |
[EDO]B:504 |
x,y,z |
1_555 |
2 |
1 |
184 |
12.6 |
0.8 |
0.707 |
0 |
0 |
0 |
0.000 |
92 |
122 |
|
[EDO]B:502 |
2 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
2 |
2 |
12788 |
11.7 |
0.2 |
0.840 |
0 |
0 |
0 |
0.000 |
93 |
123 |
|
[DMS]A:507 |
3 |
1 |
209 |
f |
H |
x,y,z |
1_555 |
4 |
4 |
12894 |
11.6 |
-0.2 |
0.211 |
0 |
0 |
0 |
0.005 |
94 |
124 |
|
H |
1 |
1 |
12894 |
◊ |
H |
-x,y,-z-1 |
2_554 |
1 |
1 |
12894 |
7.4 |
-0.2 |
0.256 |
0 |
0 |
0 |
0.000 |
95 |
125 |
|
[EDO]A:504 |
2 |
1 |
185 |
f |
[UXP]A:501 |
x,y,z |
1_555 |
2 |
1 |
543 |
6.3 |
0.0 |
0.880 |
0 |
0 |
0 |
0.000 |
96 |
126 |
|
[EDO]H:504 |
1 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
2 |
1 |
12812 |
4.5 |
0.1 |
0.845 |
0 |
0 |
0 |
0.000 |
|