## |
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 |
601 |
146 |
20355 |
◊ |
C |
-y,-x,-z+1/6 |
10_555 |
596 |
146 |
20355 |
5600.7 |
-51.7 |
0.117 |
88 |
32 |
0 |
0.644 |
2 |
|
B |
553 |
132 |
20578 |
◊ |
A |
x,y,z |
1_555 |
556 |
130 |
17736 |
5201.8 |
-54.2 |
0.088 |
84 |
31 |
0 |
0.644 |
Average: |
5401.2 |
-52.9 |
0.102 |
86 |
32 |
0 |
0.644 |
2 |
3 |
|
A |
124 |
35 |
17736 |
◊ |
A |
x,x-y+1,-z-1/6 |
12_564 |
125 |
35 |
17736 |
1033.0 |
-4.6 |
0.683 |
20 |
10 |
0 |
0.208 |
4 |
|
C |
114 |
29 |
20355 |
◊ |
B |
x-y,-y+1,-z |
8_565 |
115 |
28 |
20578 |
981.8 |
-3.6 |
0.659 |
21 |
7 |
0 |
0.208 |
Average: |
1007.4 |
-4.1 |
0.671 |
21 |
9 |
0 |
0.208 |
3 |
5 |
|
[NAD]B:501 |
41 |
1 |
874 |
f |
B |
x,y,z |
1_555 |
55 |
23 |
20578 |
520.7 |
-4.9 |
0.532 |
13 |
0 |
0 |
0.295 |
6 |
|
[NAD]C:501 |
41 |
1 |
871 |
f |
C |
-y,-x,-z+1/6 |
10_555 |
57 |
23 |
20355 |
518.9 |
-5.2 |
0.520 |
14 |
0 |
0 |
0.295 |
7 |
|
[NAD]A:501 |
42 |
1 |
880 |
f |
A |
x,y,z |
1_555 |
59 |
24 |
17736 |
490.6 |
-4.8 |
0.554 |
13 |
0 |
0 |
0.295 |
Average: |
510.1 |
-5.0 |
0.535 |
13 |
0 |
0 |
0.295 |
4 |
8 |
|
C |
43 |
14 |
20355 |
◊ |
A |
x,y,z |
1_555 |
44 |
14 |
17736 |
384.2 |
-0.5 |
0.707 |
5 |
0 |
0 |
0.000 |
5 |
9 |
|
C |
28 |
8 |
20355 |
◊ |
B |
x-y,-y,-z |
8_555 |
23 |
7 |
20578 |
221.3 |
-0.7 |
0.621 |
1 |
0 |
0 |
0.000 |
6 |
10 |
|
[NAD]C:501 |
20 |
1 |
871 |
◊ |
C |
x,y,z |
1_555 |
25 |
10 |
20355 |
171.6 |
-2.7 |
0.541 |
1 |
0 |
0 |
0.042 |
11 |
|
[NAD]A:501 |
19 |
1 |
880 |
◊ |
B |
x,y,z |
1_555 |
21 |
9 |
20578 |
162.5 |
-3.0 |
0.486 |
2 |
0 |
0 |
0.042 |
12 |
|
[NAD]B:501 |
12 |
1 |
874 |
◊ |
A |
x,y,z |
1_555 |
15 |
6 |
17736 |
105.8 |
-1.3 |
0.583 |
0 |
0 |
0 |
0.042 |
Average: |
146.6 |
-2.3 |
0.536 |
1 |
0 |
0 |
0.042 |
7 |
13 |
|
[CIT]C:502 |
12 |
1 |
310 |
f |
C |
x,y,z |
1_555 |
21 |
12 |
20355 |
156.0 |
1.3 |
0.493 |
4 |
0 |
0 |
0.018 |
14 |
|
[CIT]B:502 |
12 |
1 |
312 |
f |
B |
x,y,z |
1_555 |
22 |
13 |
20578 |
149.2 |
1.4 |
0.520 |
4 |
0 |
0 |
0.018 |
15 |
|
[CIT]A:502 |
12 |
1 |
311 |
f |
A |
x,y,z |
1_555 |
20 |
11 |
17736 |
144.4 |
1.1 |
0.506 |
4 |
0 |
0 |
0.018 |
Average: |
149.9 |
1.3 |
0.507 |
4 |
0 |
0 |
0.018 |
8 |
16 |
|
[EDO]B:516 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
22 |
8 |
20578 |
127.9 |
4.2 |
0.549 |
2 |
0 |
0 |
0.000 |
9 |
17 |
|
[EDO]C:509 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
16 |
7 |
20355 |
114.2 |
4.3 |
0.582 |
2 |
0 |
0 |
0.000 |
10 |
18 |
|
[EDO]B:513 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
17 |
10 |
20578 |
111.5 |
2.7 |
0.430 |
2 |
0 |
0 |
0.000 |
11 |
19 |
|
[EDO]A:509 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
17736 |
110.5 |
3.3 |
0.452 |
3 |
0 |
0 |
0.000 |
12 |
20 |
|
[EDO]A:506 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
16 |
10 |
17736 |
110.4 |
2.8 |
0.430 |
0 |
0 |
0 |
0.000 |
13 |
21 |
|
[EDO]C:513 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
17 |
9 |
20355 |
107.3 |
2.5 |
0.447 |
3 |
0 |
0 |
0.000 |
14 |
22 |
|
[SO4]B:503 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
20578 |
99.0 |
-10.2 |
0.940 |
1 |
0 |
0 |
0.102 |
15 |
23 |
|
[EDO]C:507 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
4 |
20355 |
98.1 |
3.5 |
0.563 |
2 |
0 |
0 |
0.000 |
16 |
24 |
|
[EDO]C:506 |
4 |
1 |
185 |
◊ |
C |
-y,-x,-z+1/6 |
10_555 |
18 |
6 |
20355 |
97.5 |
3.0 |
0.512 |
4 |
0 |
0 |
0.000 |
17 |
25 |
|
[EDO]A:508 |
4 |
1 |
183 |
◊ |
A |
x,x-y+1,-z-1/6 |
12_564 |
20 |
6 |
17736 |
92.4 |
2.9 |
0.497 |
2 |
0 |
0 |
0.000 |
26 |
|
[EDO]C:514 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
21 |
6 |
20355 |
82.0 |
1.3 |
0.318 |
1 |
0 |
0 |
0.000 |
Average: |
87.2 |
2.1 |
0.408 |
2 |
0 |
0 |
0.000 |
18 |
27 |
|
B |
9 |
4 |
20578 |
◊ |
C |
x-y,x,z-1/6 |
6_554 |
8 |
3 |
20355 |
89.1 |
-2.1 |
0.145 |
0 |
0 |
0 |
0.000 |
19 |
28 |
|
[EDO]C:508 |
4 |
1 |
184 |
f |
C |
-y,-x,-z+1/6 |
10_555 |
11 |
6 |
20355 |
85.8 |
1.7 |
0.254 |
0 |
0 |
0 |
0.000 |
20 |
29 |
|
[EDO]A:510 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
20578 |
85.0 |
2.4 |
0.302 |
3 |
0 |
0 |
0.000 |
21 |
30 |
|
[EDO]B:511 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
19 |
6 |
20578 |
83.2 |
2.6 |
0.500 |
1 |
0 |
0 |
0.000 |
22 |
31 |
|
[EDO]B:512 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
7 |
6 |
20578 |
83.2 |
1.7 |
0.246 |
0 |
0 |
0 |
0.000 |
23 |
32 |
|
[EDO]C:510 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
12 |
5 |
20355 |
82.9 |
2.1 |
0.278 |
0 |
0 |
0 |
0.000 |
24 |
33 |
|
[EDO]A:511 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
17736 |
77.6 |
1.7 |
0.261 |
3 |
0 |
0 |
0.000 |
25 |
34 |
|
[SO4]C:504 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
20355 |
76.4 |
-10.6 |
0.823 |
4 |
0 |
0 |
0.167 |
26 |
35 |
|
[EDO]B:515 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
20578 |
76.2 |
1.7 |
0.246 |
1 |
0 |
0 |
0.000 |
27 |
36 |
|
[EDO]A:505 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
17736 |
75.8 |
1.1 |
0.210 |
1 |
0 |
0 |
0.000 |
28 |
37 |
|
[EDO]C:505 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
20355 |
75.7 |
1.4 |
0.216 |
1 |
0 |
0 |
0.000 |
29 |
38 |
|
[SO4]B:506 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
20578 |
75.5 |
-9.8 |
0.911 |
2 |
0 |
0 |
0.103 |
30 |
39 |
|
[EDO]B:514 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
20578 |
74.4 |
2.2 |
0.287 |
1 |
0 |
0 |
0.000 |
31 |
40 |
|
[EDO]C:508 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
17 |
6 |
20355 |
74.4 |
1.9 |
0.443 |
0 |
0 |
0 |
0.000 |
32 |
41 |
|
[EDO]B:509 |
3 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
10 |
5 |
20578 |
72.9 |
1.5 |
0.221 |
1 |
0 |
0 |
0.000 |
33 |
42 |
|
C |
14 |
5 |
20355 |
◊ |
[EDO]B:518 |
x-y,-y+1,-z |
8_565 |
4 |
1 |
186 |
69.1 |
2.4 |
0.327 |
1 |
0 |
0 |
0.000 |
34 |
43 |
|
[EDO]B:512 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
16 |
5 |
17736 |
68.5 |
1.2 |
0.772 |
0 |
0 |
0 |
0.000 |
35 |
44 |
|
C |
13 |
6 |
20355 |
f |
[SO4]B:505 |
x-y,-y+1,-z |
8_565 |
4 |
1 |
185 |
65.5 |
-8.8 |
0.756 |
1 |
0 |
0 |
0.125 |
36 |
45 |
|
[SO4]B:508 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
20578 |
65.4 |
-9.3 |
0.677 |
2 |
0 |
0 |
0.098 |
37 |
46 |
|
[SO4]B:504 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
20578 |
64.9 |
-8.7 |
0.762 |
1 |
0 |
0 |
0.088 |
38 |
47 |
|
[EDO]A:507 |
4 |
1 |
187 |
◊ |
A |
x,y,z |
1_555 |
7 |
5 |
17736 |
64.4 |
1.5 |
0.840 |
3 |
0 |
0 |
0.000 |
39 |
48 |
|
[SO4]A:503 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
17736 |
64.3 |
-9.1 |
0.752 |
1 |
0 |
0 |
0.264 |
40 |
49 |
|
[EDO]A:510 |
3 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
17736 |
64.2 |
2.3 |
0.606 |
1 |
0 |
0 |
0.000 |
41 |
50 |
|
[SO4]B:507 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
20578 |
63.6 |
-7.7 |
0.909 |
2 |
0 |
0 |
0.083 |
42 |
51 |
|
[EDO]C:511 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
20355 |
62.0 |
1.8 |
0.294 |
2 |
0 |
0 |
0.000 |
43 |
52 |
|
[EDO]A:508 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
17736 |
61.4 |
0.8 |
0.754 |
1 |
0 |
0 |
0.000 |
44 |
53 |
|
[CIT]C:502 |
7 |
1 |
310 |
◊ |
[NAD]C:501 |
x,y,z |
1_555 |
10 |
1 |
871 |
60.8 |
0.6 |
0.523 |
1 |
0 |
0 |
0.000 |
54 |
|
[CIT]A:502 |
7 |
1 |
311 |
◊ |
[NAD]B:501 |
x,y,z |
1_555 |
9 |
1 |
874 |
57.9 |
0.4 |
0.520 |
1 |
0 |
0 |
0.000 |
55 |
|
[CIT]B:502 |
7 |
1 |
312 |
◊ |
[NAD]A:501 |
x,y,z |
1_555 |
10 |
1 |
880 |
56.0 |
0.3 |
0.494 |
1 |
0 |
0 |
0.000 |
Average: |
58.2 |
0.5 |
0.512 |
1 |
0 |
0 |
0.001 |
45 |
56 |
|
[EDO]B:515 |
4 |
1 |
185 |
◊ |
C |
x-y,-y,-z |
8_555 |
10 |
5 |
20355 |
58.1 |
1.3 |
0.758 |
0 |
0 |
0 |
0.000 |
46 |
57 |
|
C |
7 |
3 |
20355 |
◊ |
[SO4]B:504 |
x-y,-y+1,-z |
8_565 |
4 |
1 |
186 |
57.7 |
-8.3 |
0.583 |
1 |
0 |
0 |
0.084 |
47 |
58 |
|
C |
11 |
3 |
20355 |
◊ |
[EDO]B:511 |
x-y,-y+1,-z |
8_565 |
4 |
1 |
185 |
57.7 |
1.6 |
0.920 |
2 |
0 |
0 |
0.000 |
48 |
59 |
|
[EDO]C:514 |
4 |
1 |
183 |
f |
B |
x-y,-y+1,-z |
8_565 |
12 |
4 |
20578 |
57.2 |
1.3 |
0.890 |
1 |
0 |
0 |
0.000 |
49 |
60 |
|
[SO4]A:503 |
4 |
1 |
185 |
◊ |
A |
x,x-y+1,-z-1/6 |
12_564 |
7 |
3 |
17736 |
56.9 |
-8.3 |
0.345 |
1 |
0 |
0 |
0.244 |
50 |
61 |
|
[EDO]B:519 |
3 |
1 |
182 |
◊ |
B |
x,y,z |
1_555 |
10 |
3 |
20578 |
56.8 |
1.5 |
0.910 |
0 |
0 |
0 |
0.000 |
51 |
62 |
|
[SO4]A:504 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
17736 |
56.3 |
-6.7 |
0.856 |
1 |
0 |
0 |
0.199 |
52 |
63 |
|
[EDO]B:510 |
3 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
20578 |
55.9 |
2.0 |
0.293 |
0 |
0 |
0 |
0.000 |
53 |
64 |
|
[EDO]B:517 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
6 |
4 |
17736 |
55.7 |
0.9 |
0.806 |
2 |
0 |
0 |
0.000 |
54 |
65 |
|
[EDO]B:517 |
3 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
20578 |
55.3 |
1.5 |
0.278 |
1 |
0 |
0 |
0.000 |
55 |
66 |
|
[SO4]B:505 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
20578 |
54.6 |
-7.8 |
0.648 |
1 |
0 |
0 |
0.079 |
56 |
67 |
|
[SO4]C:503 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
20355 |
53.8 |
-6.4 |
0.904 |
2 |
0 |
0 |
0.098 |
57 |
68 |
|
[EDO]C:512 |
3 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
20355 |
53.6 |
2.1 |
0.931 |
2 |
0 |
0 |
0.000 |
58 |
69 |
|
[EDO]A:507 |
4 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
20578 |
52.1 |
0.8 |
0.593 |
0 |
0 |
0 |
0.000 |
59 |
70 |
|
[EDO]A:505 |
3 |
1 |
184 |
◊ |
A |
x,x-y+1,-z-1/6 |
12_564 |
5 |
2 |
17736 |
50.8 |
2.5 |
0.976 |
1 |
0 |
0 |
0.000 |
60 |
71 |
|
C |
8 |
3 |
20355 |
f |
[EDO]B:519 |
x-y,-y+1,-z |
8_565 |
3 |
1 |
182 |
49.5 |
0.1 |
0.368 |
1 |
0 |
0 |
0.005 |
61 |
72 |
|
[CIT]C:502 |
7 |
1 |
310 |
◊ |
C |
-y,-x,-z+1/6 |
10_555 |
7 |
5 |
20355 |
46.6 |
-0.2 |
0.319 |
0 |
0 |
0 |
0.005 |
73 |
|
[CIT]A:502 |
8 |
1 |
311 |
◊ |
B |
x,y,z |
1_555 |
7 |
5 |
20578 |
46.1 |
-0.1 |
0.322 |
0 |
0 |
0 |
0.005 |
74 |
|
[CIT]B:502 |
6 |
1 |
312 |
◊ |
A |
x,y,z |
1_555 |
7 |
5 |
17736 |
43.0 |
-0.7 |
0.265 |
0 |
0 |
0 |
0.005 |
Average: |
45.2 |
-0.3 |
0.302 |
0 |
0 |
0 |
0.005 |
62 |
75 |
|
[EDO]A:511 |
2 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
20578 |
45.6 |
0.7 |
0.377 |
0 |
0 |
0 |
0.000 |
63 |
76 |
|
A |
8 |
4 |
17736 |
◊ |
A |
x-y,-y,-z |
8_555 |
8 |
4 |
17736 |
45.4 |
-0.3 |
0.605 |
0 |
0 |
0 |
0.000 |
64 |
77 |
|
[EDO]C:512 |
4 |
1 |
186 |
◊ |
[EDO]B:518 |
x-y,-y+1,-z |
8_565 |
3 |
1 |
186 |
43.2 |
2.1 |
1.000 |
1 |
0 |
0 |
0.000 |
65 |
78 |
|
[EDO]C:509 |
3 |
1 |
185 |
f |
[EDO]C:506 |
-y,-x,-z+1/6 |
10_555 |
4 |
1 |
185 |
42.5 |
2.2 |
1.000 |
0 |
0 |
0 |
0.000 |
66 |
79 |
|
[EDO]C:505 |
3 |
1 |
184 |
◊ |
B |
x-y,-y+1,-z |
8_565 |
8 |
2 |
20578 |
40.1 |
1.0 |
0.842 |
0 |
0 |
0 |
0.000 |
67 |
80 |
|
C |
8 |
2 |
20355 |
f |
[EDO]B:509 |
x-y,-y+1,-z |
8_565 |
3 |
1 |
185 |
39.1 |
0.7 |
0.812 |
1 |
0 |
0 |
0.000 |
68 |
81 |
|
[EDO]B:518 |
3 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
5 |
3 |
20578 |
38.6 |
0.7 |
0.806 |
1 |
0 |
0 |
0.000 |
69 |
82 |
|
[EDO]B:519 |
3 |
1 |
182 |
◊ |
[EDO]B:514 |
x,y,z |
1_555 |
4 |
1 |
183 |
37.6 |
1.9 |
1.000 |
0 |
0 |
0 |
0.000 |
70 |
83 |
|
[EDO]C:512 |
2 |
1 |
186 |
◊ |
B |
x-y,-y+1,-z |
8_565 |
6 |
3 |
20578 |
36.8 |
1.2 |
0.929 |
2 |
0 |
0 |
0.000 |
71 |
84 |
|
[EDO]B:512 |
2 |
1 |
185 |
f |
[NAD]A:501 |
x,y,z |
1_555 |
5 |
1 |
880 |
36.5 |
0.2 |
0.676 |
1 |
0 |
0 |
0.007 |
72 |
85 |
|
[EDO]A:506 |
4 |
1 |
184 |
f |
[CIT]A:502 |
x,y,z |
1_555 |
5 |
1 |
311 |
33.7 |
0.3 |
0.350 |
0 |
0 |
0 |
0.000 |
73 |
86 |
|
[EDO]A:511 |
2 |
1 |
184 |
f |
[SO4]A:503 |
x,y,z |
1_555 |
4 |
1 |
185 |
31.0 |
-2.4 |
0.707 |
0 |
0 |
0 |
0.068 |
74 |
87 |
|
[EDO]A:507 |
2 |
1 |
187 |
f |
[CIT]B:502 |
x,y,z |
1_555 |
4 |
1 |
312 |
26.9 |
-0.3 |
0.305 |
0 |
0 |
0 |
0.003 |
75 |
88 |
|
[EDO]B:516 |
2 |
1 |
185 |
f |
[SO4]B:503 |
x,y,z |
1_555 |
3 |
1 |
185 |
26.4 |
-2.7 |
0.996 |
0 |
0 |
0 |
0.026 |
76 |
89 |
|
[EDO]A:507 |
1 |
1 |
187 |
◊ |
[NAD]A:501 |
x,y,z |
1_555 |
2 |
1 |
880 |
22.5 |
-0.0 |
0.599 |
0 |
0 |
0 |
0.000 |
77 |
90 |
|
[EDO]C:514 |
3 |
1 |
183 |
◊ |
[EDO]B:519 |
x-y,-y+1,-z |
8_565 |
3 |
1 |
182 |
22.4 |
0.8 |
1.000 |
1 |
0 |
0 |
0.000 |
78 |
91 |
|
[EDO]B:518 |
3 |
1 |
186 |
◊ |
[EDO]B:511 |
x,y,z |
1_555 |
1 |
1 |
185 |
22.1 |
0.7 |
1.000 |
1 |
0 |
0 |
0.000 |
79 |
92 |
|
[EDO]A:509 |
2 |
1 |
186 |
f |
[NAD]A:501 |
x,y,z |
1_555 |
1 |
1 |
880 |
15.7 |
-0.6 |
0.337 |
1 |
0 |
0 |
0.028 |
80 |
93 |
|
[EDO]C:506 |
2 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
2 |
1 |
20355 |
14.9 |
0.7 |
0.917 |
0 |
0 |
0 |
0.000 |
81 |
94 |
|
[SO4]A:503 |
3 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
20578 |
12.3 |
-1.6 |
0.427 |
0 |
0 |
0 |
0.009 |
82 |
95 |
|
[SO4]B:504 |
2 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
17736 |
11.3 |
-1.6 |
0.440 |
0 |
0 |
0 |
0.009 |
83 |
96 |
|
[SO4]B:505 |
3 |
1 |
185 |
◊ |
C |
x-y+1,x+1,z-1/6 |
6_664 |
1 |
1 |
20355 |
11.1 |
-1.5 |
0.449 |
0 |
0 |
0 |
0.020 |
84 |
97 |
|
[EDO]C:508 |
1 |
1 |
184 |
◊ |
[NAD]C:501 |
-y,-x,-z+1/6 |
10_555 |
1 |
1 |
871 |
6.5 |
0.1 |
0.821 |
0 |
0 |
0 |
0.000 |
85 |
98 |
|
B |
2 |
1 |
20578 |
◊ |
C |
x-y+1,x+1,z-1/6 |
6_664 |
1 |
1 |
20355 |
6.1 |
-0.0 |
0.473 |
0 |
0 |
0 |
0.000 |
99 |
|
C |
3 |
1 |
20355 |
◊ |
A |
x-y,-y+1,-z |
8_565 |
1 |
1 |
17736 |
5.7 |
-0.1 |
0.434 |
0 |
0 |
0 |
0.000 |
100 |
|
B |
1 |
1 |
20578 |
◊ |
A |
x,x-y+1,-z-1/6 |
12_564 |
3 |
1 |
17736 |
3.1 |
-0.1 |
0.474 |
0 |
0 |
0 |
0.000 |
Average: |
5.0 |
-0.1 |
0.460 |
0 |
0 |
0 |
0.001 |
86 |
101 |
|
[EDO]B:515 |
1 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
17736 |
5.6 |
0.1 |
0.566 |
0 |
0 |
0 |
0.000 |
87 |
102 |
|
C |
2 |
2 |
20355 |
◊ |
[EDO]B:514 |
x-y,-y+1,-z |
8_565 |
2 |
1 |
183 |
4.7 |
0.2 |
0.850 |
0 |
0 |
0 |
0.000 |
88 |
103 |
|
[SO4]B:506 |
1 |
1 |
185 |
◊ |
C |
x-y,x,z-1/6 |
6_554 |
1 |
1 |
20355 |
4.2 |
-0.6 |
0.607 |
0 |
0 |
0 |
0.000 |
89 |
104 |
|
B |
1 |
1 |
20578 |
◊ |
B |
x-y,-y,-z |
8_555 |
1 |
1 |
20578 |
2.5 |
-0.1 |
0.420 |
0 |
0 |
0 |
0.000 |
90 |
105 |
|
[EDO]C:512 |
1 |
1 |
186 |
f |
[EDO]B:511 |
x-y,-y+1,-z |
8_565 |
1 |
1 |
185 |
1.4 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
91 |
106 |
|
[EDO]A:511 |
1 |
1 |
184 |
◊ |
A |
x,x-y+1,-z-1/6 |
12_564 |
1 |
1 |
17736 |
0.8 |
0.0 |
0.735 |
0 |
0 |
0 |
0.000 |
92 |
107 |
|
[EDO]C:510 |
1 |
1 |
184 |
f |
C |
-y,-x,-z+1/6 |
10_555 |
1 |
1 |
20355 |
0.3 |
0.0 |
0.778 |
0 |
0 |
0 |
0.000 |
|