| ## |
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 |
507 |
132 |
19962 |
◊ |
C |
y,x,-z |
7_555 |
498 |
131 |
19962 |
4697.3 |
-45.3 |
0.059 |
80 |
26 |
0 |
0.644 |
2 |
|
E |
500 |
130 |
19965 |
◊ |
A |
y,x,-z |
7_555 |
496 |
134 |
20004 |
4691.7 |
-44.1 |
0.071 |
77 |
26 |
0 |
0.644 |
3 |
|
G |
495 |
130 |
20034 |
◊ |
G |
y,x,-z |
7_555 |
490 |
129 |
20034 |
4651.0 |
-43.2 |
0.061 |
86 |
24 |
0 |
0.644 |
| Average: |
4680.0 |
-44.2 |
0.064 |
81 |
25 |
0 |
0.644 |
| 2 |
4 |
|
J |
164 |
42 |
8675 |
◊ |
C |
x,y,z |
1_555 |
177 |
46 |
19962 |
1539.3 |
-15.1 |
0.286 |
19 |
4 |
0 |
0.651 |
5 |
|
I |
167 |
42 |
8719 |
◊ |
A |
x,y,z |
1_555 |
166 |
44 |
20004 |
1532.3 |
-15.3 |
0.269 |
19 |
3 |
0 |
0.651 |
6 |
|
L |
164 |
42 |
8637 |
◊ |
G |
x,y,z |
1_555 |
175 |
44 |
20034 |
1515.7 |
-16.3 |
0.216 |
19 |
3 |
0 |
0.651 |
7 |
|
K |
161 |
40 |
8664 |
◊ |
E |
x,y,z |
1_555 |
171 |
44 |
19965 |
1507.2 |
-15.8 |
0.252 |
19 |
4 |
0 |
0.651 |
| Average: |
1523.7 |
-15.6 |
0.256 |
19 |
4 |
0 |
0.651 |
| 3 |
8 |
|
I |
77 |
16 |
8719 |
◊ |
C |
y,x,-z |
7_555 |
72 |
17 |
19962 |
677.7 |
-9.6 |
0.179 |
5 |
4 |
0 |
0.434 |
9 |
|
J |
72 |
16 |
8675 |
◊ |
A |
y,x,-z |
7_555 |
74 |
16 |
20004 |
675.2 |
-9.1 |
0.197 |
6 |
4 |
0 |
0.434 |
10 |
|
L |
75 |
17 |
8637 |
◊ |
E |
y,x,-z |
7_555 |
73 |
16 |
19965 |
671.7 |
-8.6 |
0.216 |
6 |
4 |
0 |
0.434 |
11 |
|
K |
71 |
16 |
8664 |
◊ |
G |
y,x,-z |
7_555 |
71 |
16 |
20034 |
671.5 |
-9.0 |
0.188 |
7 |
4 |
0 |
0.434 |
| Average: |
674.0 |
-9.1 |
0.195 |
6 |
4 |
0 |
0.434 |
| 4 |
12 |
|
K |
55 |
17 |
8664 |
◊ |
G |
x,y,z |
1_555 |
66 |
21 |
20034 |
558.3 |
1.0 |
0.785 |
11 |
2 |
0 |
0.053 |
13 |
|
I |
59 |
17 |
8719 |
◊ |
C |
x,y,z |
1_555 |
64 |
20 |
19962 |
556.9 |
2.2 |
0.835 |
8 |
3 |
0 |
0.053 |
14 |
|
J |
58 |
17 |
8675 |
◊ |
E |
x,y,z |
1_555 |
63 |
20 |
19965 |
535.8 |
2.0 |
0.810 |
11 |
2 |
0 |
0.053 |
15 |
|
L |
56 |
17 |
8637 |
◊ |
A |
x,y,z |
1_555 |
64 |
21 |
20004 |
535.5 |
0.6 |
0.774 |
10 |
2 |
0 |
0.053 |
| Average: |
546.6 |
1.4 |
0.801 |
10 |
2 |
0 |
0.053 |
| 5 |
16 |
|
L |
58 |
16 |
8637 |
◊ |
I |
x,y,z |
1_555 |
58 |
15 |
8719 |
525.9 |
1.1 |
0.878 |
14 |
5 |
0 |
0.052 |
17 |
|
L |
57 |
13 |
8637 |
◊ |
K |
x,y,z |
1_555 |
56 |
16 |
8664 |
525.7 |
0.6 |
0.859 |
13 |
5 |
0 |
0.052 |
18 |
|
K |
60 |
15 |
8664 |
◊ |
J |
x,y,z |
1_555 |
59 |
17 |
8675 |
523.6 |
1.7 |
0.904 |
11 |
5 |
0 |
0.052 |
19 |
|
J |
59 |
15 |
8675 |
◊ |
I |
x,y,z |
1_555 |
57 |
16 |
8719 |
511.3 |
0.7 |
0.874 |
15 |
5 |
0 |
0.052 |
| Average: |
521.6 |
1.0 |
0.879 |
13 |
5 |
0 |
0.052 |
| 6 |
20 |
|
A |
58 |
19 |
20004 |
◊ |
G |
y-1,x,-z |
7_455 |
56 |
19 |
20034 |
474.9 |
-4.0 |
0.413 |
1 |
1 |
0 |
0.000 |
| 7 |
21 |
|
C |
44 |
13 |
19962 |
◊ |
A |
x,y,z |
1_555 |
48 |
16 |
20004 |
425.9 |
4.1 |
0.889 |
8 |
7 |
0 |
0.013 |
22 |
|
E |
44 |
13 |
19965 |
◊ |
C |
x,y,z |
1_555 |
46 |
15 |
19962 |
419.1 |
2.9 |
0.883 |
8 |
6 |
0 |
0.013 |
23 |
|
G |
45 |
14 |
20034 |
◊ |
E |
x,y,z |
1_555 |
46 |
15 |
19965 |
418.6 |
2.2 |
0.831 |
7 |
7 |
0 |
0.013 |
24 |
|
G |
46 |
15 |
20034 |
◊ |
A |
x,y,z |
1_555 |
45 |
13 |
20004 |
413.9 |
2.3 |
0.842 |
6 |
8 |
0 |
0.013 |
| Average: |
419.4 |
2.9 |
0.862 |
7 |
7 |
0 |
0.013 |
| 8 |
25 |
|
[CAP]C:502 |
20 |
1 |
481 |
f |
C |
x,y,z |
1_555 |
46 |
21 |
19962 |
283.7 |
-4.1 |
0.668 |
16 |
0 |
0 |
0.450 |
26 |
|
[CAP]G:502 |
20 |
1 |
479 |
f |
G |
x,y,z |
1_555 |
50 |
22 |
20034 |
282.8 |
-5.2 |
0.613 |
18 |
0 |
0 |
0.450 |
27 |
|
[CAP]E:502 |
20 |
1 |
479 |
f |
E |
x,y,z |
1_555 |
47 |
21 |
19965 |
281.2 |
-4.6 |
0.663 |
16 |
0 |
0 |
0.450 |
28 |
|
[CAP]A:501 |
20 |
1 |
480 |
f |
A |
x,y,z |
1_555 |
46 |
21 |
20004 |
279.2 |
-4.1 |
0.683 |
18 |
0 |
0 |
0.450 |
| Average: |
281.7 |
-4.5 |
0.657 |
17 |
0 |
0 |
0.450 |
| 9 |
29 |
|
C |
33 |
10 |
19962 |
◊ |
A |
y,x,-z |
7_555 |
32 |
11 |
20004 |
280.4 |
-0.3 |
0.686 |
5 |
0 |
0 |
0.024 |
30 |
|
G |
31 |
10 |
20034 |
◊ |
E |
y,x,-z |
7_555 |
32 |
11 |
19965 |
272.6 |
-0.4 |
0.679 |
5 |
0 |
0 |
0.024 |
| Average: |
276.5 |
-0.3 |
0.683 |
5 |
0 |
0 |
0.024 |
| 10 |
31 |
|
C |
26 |
11 |
19962 |
◊ |
E |
y,x-1,-z |
7_545 |
38 |
14 |
19965 |
279.9 |
-2.0 |
0.478 |
0 |
0 |
0 |
0.000 |
| 11 |
32 |
|
K |
29 |
9 |
8664 |
◊ |
L |
-x+3/2,y-1/2,-z+1/4 |
5_645 |
36 |
12 |
8637 |
261.4 |
-1.9 |
0.443 |
1 |
0 |
0 |
0.000 |
| 12 |
33 |
|
J |
22 |
5 |
8675 |
◊ |
A |
x,y,z |
1_555 |
32 |
11 |
20004 |
249.1 |
-1.6 |
0.516 |
2 |
0 |
0 |
0.024 |
34 |
|
I |
23 |
6 |
8719 |
◊ |
G |
x,y,z |
1_555 |
36 |
12 |
20034 |
247.8 |
-1.6 |
0.539 |
2 |
0 |
0 |
0.024 |
35 |
|
K |
23 |
6 |
8664 |
◊ |
C |
x,y,z |
1_555 |
34 |
12 |
19962 |
247.6 |
-1.6 |
0.536 |
2 |
0 |
0 |
0.024 |
36 |
|
L |
24 |
6 |
8637 |
◊ |
E |
x,y,z |
1_555 |
32 |
11 |
19965 |
247.4 |
-1.9 |
0.489 |
2 |
0 |
0 |
0.024 |
| Average: |
248.0 |
-1.7 |
0.520 |
2 |
0 |
0 |
0.024 |
| 13 |
37 |
|
J |
24 |
11 |
8675 |
◊ |
G |
-x+3/2,y-1/2,-z+1/4 |
5_645 |
17 |
5 |
20034 |
171.5 |
-0.4 |
0.637 |
0 |
0 |
0 |
0.000 |
| 14 |
38 |
|
E |
16 |
4 |
19965 |
◊ |
L |
-x+3/2,y-1/2,-z+1/4 |
5_645 |
19 |
6 |
8637 |
164.8 |
-0.8 |
0.331 |
2 |
0 |
0 |
0.000 |
| 15 |
39 |
|
[LOH]G:150 |
10 |
1 |
328 |
cf |
G |
x,y,z |
1_555 |
20 |
8 |
20034 |
133.4 |
0.5 |
0.489 |
3 |
0 |
0 |
0.037 |
40 |
|
[LOH]C:150 |
10 |
1 |
328 |
cf |
C |
x,y,z |
1_555 |
19 |
8 |
19962 |
131.4 |
0.2 |
0.487 |
4 |
0 |
0 |
0.037 |
41 |
|
[LOH]A:150 |
10 |
1 |
326 |
cf |
A |
x,y,z |
1_555 |
18 |
8 |
20004 |
130.0 |
0.4 |
0.512 |
3 |
0 |
0 |
0.037 |
42 |
|
[LOH]E:150 |
10 |
1 |
329 |
cf |
E |
x,y,z |
1_555 |
18 |
8 |
19965 |
128.7 |
-0.1 |
0.424 |
3 |
0 |
0 |
0.037 |
| Average: |
130.9 |
0.3 |
0.478 |
3 |
0 |
0 |
0.037 |
| 16 |
43 |
|
[LOH]E:150 |
9 |
1 |
329 |
◊ |
G |
y,x,-z |
7_555 |
18 |
7 |
20034 |
123.0 |
0.3 |
0.470 |
4 |
0 |
0 |
0.031 |
44 |
|
[LOH]C:150 |
9 |
1 |
328 |
◊ |
A |
y,x,-z |
7_555 |
19 |
7 |
20004 |
119.1 |
0.1 |
0.430 |
4 |
0 |
0 |
0.031 |
45 |
|
[LOH]A:150 |
9 |
1 |
326 |
◊ |
C |
y,x,-z |
7_555 |
19 |
6 |
19962 |
118.2 |
0.0 |
0.437 |
4 |
0 |
0 |
0.031 |
46 |
|
[LOH]G:150 |
9 |
1 |
328 |
◊ |
E |
y,x,-z |
7_555 |
14 |
6 |
19965 |
116.1 |
0.0 |
0.386 |
4 |
0 |
0 |
0.031 |
| Average: |
119.1 |
0.1 |
0.431 |
4 |
0 |
0 |
0.031 |
| 17 |
47 |
|
[EDO]G:503 |
4 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
17 |
7 |
20034 |
112.8 |
3.6 |
0.489 |
2 |
0 |
0 |
0.000 |
| 18 |
48 |
|
[EDO]E:503 |
4 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
16 |
8 |
19965 |
111.7 |
3.1 |
0.454 |
2 |
0 |
0 |
0.000 |
| 19 |
49 |
|
[EDO]K:205 |
4 |
1 |
183 |
f |
K |
x,y,z |
1_555 |
17 |
8 |
8664 |
105.3 |
3.5 |
0.525 |
3 |
0 |
0 |
0.000 |
| 20 |
50 |
|
[CAP]G:502 |
13 |
1 |
479 |
◊ |
G |
y,x,-z |
7_555 |
17 |
7 |
20034 |
102.1 |
-1.3 |
0.769 |
4 |
0 |
0 |
0.046 |
51 |
|
[CAP]C:502 |
13 |
1 |
481 |
◊ |
C |
y,x,-z |
7_555 |
16 |
5 |
19962 |
100.7 |
-1.1 |
0.764 |
3 |
0 |
0 |
0.046 |
52 |
|
[CAP]E:502 |
13 |
1 |
479 |
◊ |
A |
y,x,-z |
7_555 |
15 |
5 |
20004 |
98.3 |
-0.9 |
0.796 |
3 |
0 |
0 |
0.046 |
53 |
|
[CAP]A:501 |
12 |
1 |
480 |
◊ |
E |
y,x,-z |
7_555 |
14 |
6 |
19965 |
97.5 |
-1.1 |
0.766 |
3 |
0 |
0 |
0.046 |
| Average: |
99.7 |
-1.1 |
0.774 |
3 |
0 |
0 |
0.046 |
| 21 |
54 |
|
[EDO]K:203 |
4 |
1 |
186 |
◊ |
K |
x,y,z |
1_555 |
17 |
8 |
8664 |
94.5 |
2.3 |
0.450 |
1 |
0 |
0 |
0.000 |
| 22 |
55 |
|
[EDO]J:203 |
4 |
1 |
184 |
◊ |
J |
x,y,z |
1_555 |
18 |
7 |
8675 |
93.7 |
2.5 |
0.475 |
1 |
0 |
0 |
0.000 |
| 23 |
56 |
|
A |
15 |
4 |
20004 |
◊ |
C |
-y+1/2,x+1/2,z+1/4 |
3_555 |
8 |
3 |
19962 |
92.5 |
0.8 |
0.758 |
0 |
0 |
0 |
0.000 |
| 24 |
57 |
|
[EDO]L:203 |
4 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
18 |
8 |
8637 |
92.4 |
2.2 |
0.445 |
1 |
0 |
0 |
0.000 |
| 25 |
58 |
|
[EDO]K:204 |
4 |
1 |
185 |
◊ |
K |
x,y,z |
1_555 |
14 |
5 |
8664 |
92.0 |
2.8 |
0.306 |
1 |
0 |
0 |
0.000 |
| 26 |
59 |
|
[EDO]J:202 |
4 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
15 |
8 |
8719 |
90.8 |
2.3 |
0.480 |
4 |
0 |
0 |
0.000 |
| 27 |
60 |
|
[EDO]E:504 |
4 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
12 |
4 |
19965 |
78.5 |
2.2 |
0.299 |
2 |
0 |
0 |
0.000 |
| 28 |
61 |
|
[EDO]K:202 |
3 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
10 |
4 |
19965 |
75.0 |
1.9 |
0.352 |
0 |
0 |
0 |
0.000 |
| 29 |
62 |
|
[EDO]G:504 |
4 |
1 |
184 |
◊ |
G |
y,x,-z |
7_555 |
10 |
4 |
20034 |
72.7 |
1.8 |
0.308 |
0 |
0 |
0 |
0.000 |
| 30 |
63 |
|
[EDO]C:503 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
19962 |
72.7 |
1.9 |
0.321 |
0 |
0 |
0 |
0.000 |
| 31 |
64 |
|
[EDO]I:202 |
3 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
20004 |
71.9 |
1.9 |
0.368 |
0 |
0 |
0 |
0.000 |
| 32 |
65 |
|
[EDO]L:201 |
4 |
1 |
186 |
f |
L |
x,y,z |
1_555 |
10 |
4 |
8637 |
70.0 |
1.4 |
0.828 |
3 |
0 |
0 |
0.000 |
| 33 |
66 |
|
[EDO]L:202 |
3 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
9 |
4 |
20034 |
69.9 |
1.8 |
0.353 |
0 |
0 |
0 |
0.000 |
| 34 |
67 |
|
[EDO]J:201 |
4 |
1 |
184 |
f |
J |
x,y,z |
1_555 |
10 |
4 |
8675 |
68.5 |
1.4 |
0.839 |
5 |
0 |
0 |
0.126 |
68 |
|
[EDO]I:201 |
4 |
1 |
184 |
f |
I |
x,y,z |
1_555 |
10 |
4 |
8719 |
68.3 |
1.4 |
0.827 |
4 |
0 |
0 |
0.126 |
| Average: |
68.4 |
1.4 |
0.833 |
5 |
0 |
0 |
0.126 |
| 35 |
69 |
|
[EDO]K:201 |
4 |
1 |
185 |
◊ |
K |
x,y,z |
1_555 |
10 |
4 |
8664 |
67.2 |
1.6 |
0.289 |
2 |
0 |
0 |
0.000 |
| 36 |
70 |
|
[EDO]G:504 |
4 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
13 |
5 |
20034 |
62.4 |
1.1 |
0.637 |
0 |
0 |
0 |
0.000 |
| 37 |
71 |
|
[EDO]J:202 |
4 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
11 |
4 |
8675 |
60.4 |
1.7 |
0.295 |
1 |
0 |
0 |
0.000 |
| 38 |
72 |
|
[EDO]K:203 |
4 |
1 |
186 |
f |
L |
x,y,z |
1_555 |
11 |
4 |
8637 |
57.4 |
1.2 |
0.786 |
1 |
0 |
0 |
0.000 |
73 |
|
[EDO]L:203 |
4 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
10 |
4 |
8719 |
56.9 |
1.4 |
0.817 |
1 |
0 |
0 |
0.000 |
| Average: |
57.1 |
1.3 |
0.801 |
1 |
0 |
0 |
0.000 |
| 39 |
74 |
|
[EDO]J:203 |
4 |
1 |
184 |
f |
K |
x,y,z |
1_555 |
10 |
4 |
8664 |
54.2 |
1.3 |
0.816 |
1 |
0 |
0 |
0.000 |
| 40 |
75 |
|
[EDO]K:201 |
4 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
8 |
5 |
19965 |
52.0 |
1.2 |
0.825 |
2 |
0 |
0 |
0.000 |
| 41 |
76 |
|
J |
11 |
4 |
8675 |
◊ |
G |
-y+3/2,x-1/2,z+1/4 |
3_645 |
4 |
1 |
20034 |
50.8 |
-0.4 |
0.594 |
0 |
0 |
0 |
0.000 |
| 42 |
77 |
|
[EDO]K:202 |
3 |
1 |
185 |
◊ |
K |
x,y,z |
1_555 |
12 |
4 |
8664 |
50.2 |
1.2 |
0.834 |
0 |
0 |
0 |
0.000 |
| 43 |
78 |
|
[EDO]L:202 |
3 |
1 |
184 |
f |
L |
x,y,z |
1_555 |
13 |
4 |
8637 |
49.1 |
1.3 |
0.294 |
1 |
0 |
0 |
0.000 |
| 44 |
79 |
|
[EDO]L:201 |
4 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
8 |
4 |
20034 |
49.0 |
1.5 |
0.820 |
0 |
0 |
0 |
0.000 |
| 45 |
80 |
|
[EDO]I:201 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
6 |
4 |
20004 |
49.0 |
1.4 |
0.814 |
0 |
0 |
0 |
0.000 |
81 |
|
[EDO]J:201 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
19962 |
48.5 |
1.3 |
0.793 |
0 |
0 |
0 |
0.000 |
| Average: |
48.8 |
1.4 |
0.804 |
0 |
0 |
0 |
0.000 |
| 46 |
82 |
|
[EDO]I:201 |
3 |
1 |
184 |
◊ |
J |
x,y,z |
1_555 |
8 |
3 |
8675 |
48.5 |
1.2 |
0.272 |
0 |
0 |
0 |
0.000 |
83 |
|
[EDO]J:201 |
3 |
1 |
184 |
◊ |
K |
x,y,z |
1_555 |
9 |
4 |
8664 |
48.0 |
1.3 |
0.283 |
0 |
0 |
0 |
0.000 |
| Average: |
48.2 |
1.2 |
0.277 |
0 |
0 |
0 |
0.000 |
| 47 |
84 |
|
L |
6 |
2 |
8637 |
◊ |
A |
-y+3/2,x+1/2,z+1/4 |
3_655 |
4 |
2 |
20004 |
48.1 |
0.3 |
0.715 |
1 |
0 |
0 |
0.000 |
| 48 |
85 |
|
[EDO]C:503 |
3 |
1 |
184 |
f |
J |
x,y,z |
1_555 |
13 |
4 |
8675 |
47.7 |
1.0 |
0.827 |
2 |
0 |
0 |
0.000 |
| 49 |
86 |
|
[EDO]I:202 |
3 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
11 |
4 |
8719 |
47.4 |
1.1 |
0.847 |
1 |
0 |
0 |
0.000 |
| 50 |
87 |
|
[EDO]K:201 |
3 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
10 |
4 |
8637 |
47.1 |
1.2 |
0.280 |
0 |
0 |
0 |
0.000 |
| 51 |
88 |
|
[EDO]L:201 |
3 |
1 |
186 |
◊ |
I |
x,y,z |
1_555 |
9 |
3 |
8719 |
46.3 |
1.2 |
0.288 |
0 |
0 |
0 |
0.000 |
| 52 |
89 |
|
[EDO]L:202 |
3 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
3 |
2 |
19965 |
39.3 |
1.2 |
0.936 |
0 |
0 |
0 |
0.000 |
| 53 |
90 |
|
[EDO]I:202 |
3 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
3 |
2 |
20034 |
39.0 |
1.5 |
0.955 |
0 |
0 |
0 |
0.000 |
| 54 |
91 |
|
[EDO]C:503 |
3 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
20004 |
34.8 |
1.3 |
0.935 |
0 |
0 |
0 |
0.000 |
| 55 |
92 |
|
[EDO]K:204 |
3 |
1 |
185 |
f |
L |
-x+3/2,y-1/2,-z+1/4 |
5_645 |
5 |
1 |
8637 |
34.6 |
1.1 |
0.831 |
0 |
0 |
0 |
0.000 |
| 56 |
93 |
|
[EDO]K:202 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
3 |
2 |
19962 |
32.8 |
1.0 |
0.940 |
0 |
0 |
0 |
0.000 |
| 57 |
94 |
|
[MG]C:501 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
8 |
6 |
19962 |
31.5 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.173 |
95 |
|
[MG]G:501 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
10 |
7 |
20034 |
31.2 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.173 |
96 |
|
[MG]E:501 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
10 |
7 |
19965 |
31.1 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.173 |
97 |
|
[MG]A:500 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
20004 |
30.9 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.173 |
| Average: |
31.2 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.173 |
| 58 |
98 |
|
[CAP]A:501 |
3 |
1 |
480 |
f |
[MG]A:500 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.3 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.111 |
99 |
|
[CAP]C:502 |
3 |
1 |
481 |
f |
[MG]C:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.1 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.111 |
100 |
|
[CAP]G:502 |
3 |
1 |
479 |
f |
[MG]G:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.9 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.111 |
101 |
|
[CAP]E:502 |
3 |
1 |
479 |
f |
[MG]E:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.9 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.111 |
| Average: |
28.1 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.111 |
| 59 |
102 |
|
[LOH]E:150 |
2 |
1 |
329 |
◊ |
G |
x,y,z |
1_555 |
3 |
2 |
20034 |
24.3 |
0.6 |
0.537 |
0 |
0 |
0 |
0.000 |
103 |
|
[LOH]G:150 |
1 |
1 |
328 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
20004 |
21.6 |
0.4 |
0.380 |
0 |
0 |
0 |
0.000 |
104 |
|
[LOH]C:150 |
1 |
1 |
328 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
19965 |
21.4 |
0.5 |
0.269 |
0 |
0 |
0 |
0.000 |
105 |
|
[LOH]A:150 |
1 |
1 |
326 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
19962 |
20.9 |
0.5 |
0.391 |
0 |
0 |
0 |
0.000 |
| Average: |
22.0 |
0.5 |
0.394 |
0 |
0 |
0 |
0.000 |
| 60 |
106 |
|
[EDO]E:504 |
2 |
1 |
184 |
f |
K |
x,y,z |
1_555 |
2 |
1 |
8664 |
23.3 |
-0.0 |
0.464 |
0 |
0 |
0 |
0.000 |
| 61 |
107 |
|
[EDO]G:504 |
3 |
1 |
184 |
f |
[EDO]G:504 |
y,x,-z |
7_555 |
3 |
1 |
184 |
22.4 |
0.5 |
1.000 |
1 |
0 |
0 |
0.000 |
| 62 |
108 |
|
C |
4 |
2 |
19962 |
◊ |
A |
-x+1/2,y-1/2,-z+1/4 |
5_545 |
1 |
1 |
20004 |
15.9 |
0.6 |
0.769 |
0 |
0 |
0 |
0.000 |
| 63 |
109 |
|
[LOH]C:150 |
2 |
1 |
328 |
◊ |
[LOH]A:150 |
y,x,-z |
7_555 |
2 |
1 |
326 |
15.2 |
0.2 |
0.595 |
1 |
0 |
0 |
0.002 |
| 64 |
110 |
|
[LOH]G:150 |
3 |
1 |
328 |
◊ |
[LOH]E:150 |
y,x,-z |
7_555 |
2 |
1 |
329 |
14.5 |
0.2 |
0.558 |
1 |
0 |
0 |
0.002 |
| 65 |
111 |
|
[MG]A:500 |
1 |
1 |
98 |
◊ |
E |
y,x,-z |
7_555 |
1 |
1 |
19965 |
12.8 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.016 |
112 |
|
[MG]G:501 |
1 |
1 |
98 |
◊ |
G |
y,x,-z |
7_555 |
1 |
1 |
20034 |
12.5 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.016 |
113 |
|
[MG]C:501 |
1 |
1 |
98 |
◊ |
C |
y,x,-z |
7_555 |
1 |
1 |
19962 |
11.6 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.016 |
114 |
|
[MG]E:501 |
1 |
1 |
98 |
◊ |
A |
y,x,-z |
7_555 |
1 |
1 |
20004 |
11.5 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.016 |
| Average: |
12.1 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.016 |
| 66 |
115 |
|
K |
1 |
1 |
8664 |
◊ |
E |
-y+3/2,x-1/2,z+1/4 |
3_645 |
1 |
1 |
19965 |
5.7 |
0.3 |
0.841 |
0 |
0 |
0 |
0.000 |
| 67 |
116 |
|
C |
2 |
1 |
19962 |
◊ |
I |
-x+1/2,y-1/2,-z+1/4 |
5_545 |
1 |
1 |
8719 |
2.0 |
0.1 |
0.743 |
0 |
0 |
0 |
0.000 |
|