## |
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 |
149 |
37 |
12950 |
◊ |
B |
x,y,z |
1_555 |
164 |
45 |
12691 |
1473.0 |
-5.8 |
0.395 |
19 |
2 |
0 |
0.000 |
2 |
|
E |
150 |
36 |
12992 |
◊ |
D |
x,y,z |
1_555 |
155 |
43 |
12950 |
1441.2 |
-4.0 |
0.479 |
18 |
3 |
0 |
0.000 |
3 |
|
E |
161 |
44 |
12992 |
◊ |
A |
x,y,z |
1_555 |
153 |
35 |
12800 |
1440.0 |
-4.8 |
0.474 |
19 |
4 |
0 |
0.000 |
4 |
|
C |
148 |
35 |
12916 |
◊ |
A |
x,y,z |
1_555 |
163 |
44 |
12800 |
1438.7 |
-4.3 |
0.484 |
20 |
4 |
0 |
0.000 |
5 |
|
C |
159 |
43 |
12916 |
◊ |
B |
x,y,z |
1_555 |
153 |
35 |
12691 |
1411.5 |
-6.0 |
0.400 |
18 |
2 |
0 |
0.000 |
Average: |
1440.9 |
-5.0 |
0.446 |
19 |
3 |
0 |
0.000 |
2 |
6 |
|
[HEM]D:301 |
43 |
1 |
826 |
f |
D |
x,y,z |
1_555 |
78 |
30 |
12950 |
626.6 |
-24.3 |
0.091 |
4 |
0 |
0 |
0.047 |
7 |
|
[HEM]B:301 |
43 |
1 |
826 |
f |
B |
x,y,z |
1_555 |
82 |
31 |
12691 |
620.6 |
-23.5 |
0.124 |
5 |
0 |
0 |
0.047 |
8 |
|
[HEM]E:301 |
43 |
1 |
822 |
f |
E |
x,y,z |
1_555 |
84 |
32 |
12992 |
614.0 |
-23.7 |
0.116 |
7 |
0 |
0 |
0.047 |
9 |
|
[HEM]C:302 |
43 |
1 |
831 |
f |
C |
x,y,z |
1_555 |
84 |
31 |
12916 |
613.7 |
-23.4 |
0.142 |
3 |
0 |
0 |
0.047 |
10 |
|
[HEM]A:301 |
43 |
1 |
832 |
f |
A |
x,y,z |
1_555 |
84 |
33 |
12800 |
597.9 |
-23.3 |
0.108 |
3 |
0 |
0 |
0.047 |
Average: |
614.6 |
-23.6 |
0.116 |
4 |
0 |
0 |
0.047 |
3 |
11 |
|
B |
49 |
13 |
12691 |
◊ |
A |
y-1,x,-z |
4_455 |
59 |
13 |
12800 |
499.3 |
-3.9 |
0.315 |
1 |
0 |
0 |
0.000 |
4 |
12 |
|
E |
52 |
15 |
12992 |
◊ |
D |
-x,-x+y,-z-1/3 |
5_554 |
40 |
11 |
12950 |
415.8 |
-2.6 |
0.380 |
3 |
6 |
0 |
0.000 |
5 |
13 |
|
C |
21 |
7 |
12916 |
x |
C |
-y,x-y+1,z-1/3 |
2_564 |
33 |
10 |
12916 |
289.0 |
-0.6 |
0.522 |
2 |
1 |
0 |
0.000 |
6 |
14 |
|
D |
30 |
8 |
12950 |
◊ |
D |
-x,-x+y,-z-1/3 |
5_554 |
31 |
8 |
12950 |
277.0 |
-1.1 |
0.463 |
2 |
0 |
0 |
0.000 |
7 |
15 |
|
C |
16 |
4 |
12916 |
◊ |
C |
x-y,-y,-z+1/3 |
6_555 |
16 |
4 |
12916 |
151.8 |
0.1 |
0.609 |
4 |
0 |
0 |
0.000 |
16 |
|
E |
16 |
4 |
12992 |
◊ |
D |
x-y,-y,-z+1/3 |
6_555 |
16 |
4 |
12950 |
149.4 |
0.0 |
0.597 |
6 |
0 |
0 |
0.000 |
17 |
|
B |
15 |
4 |
12691 |
◊ |
A |
x-y,-y,-z+1/3 |
6_555 |
16 |
4 |
12800 |
148.4 |
-0.1 |
0.594 |
5 |
0 |
0 |
0.000 |
Average: |
149.9 |
0.0 |
0.600 |
5 |
0 |
0 |
0.000 |
8 |
18 |
|
[SO4]D:302 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
20 |
7 |
12950 |
107.1 |
-14.6 |
0.691 |
1 |
0 |
0 |
0.027 |
9 |
19 |
|
[SO4]C:306 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
19 |
7 |
12916 |
103.9 |
-14.6 |
0.710 |
2 |
0 |
0 |
0.015 |
10 |
20 |
|
[SO4]E:302 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
16 |
6 |
12992 |
102.0 |
-13.7 |
0.766 |
2 |
0 |
0 |
0.022 |
11 |
21 |
|
[SO4]B:303 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
18 |
6 |
12691 |
101.0 |
-14.6 |
0.695 |
1 |
0 |
0 |
0.024 |
12 |
22 |
|
[SO4]A:309 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
18 |
7 |
12800 |
97.3 |
-13.7 |
0.686 |
1 |
0 |
0 |
0.013 |
13 |
23 |
|
[SO4]A:311 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
12800 |
94.2 |
-14.8 |
0.717 |
3 |
0 |
0 |
0.015 |
14 |
24 |
|
[IMD]B:305 |
5 |
1 |
198 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
12691 |
93.3 |
2.3 |
0.364 |
0 |
0 |
0 |
0.000 |
15 |
25 |
|
[IMD]C:305 |
5 |
1 |
197 |
f |
C |
x,y,z |
1_555 |
19 |
6 |
12916 |
93.3 |
2.6 |
0.396 |
0 |
0 |
0 |
0.000 |
16 |
26 |
|
[SO4]E:303 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
18 |
9 |
12992 |
91.2 |
-11.5 |
0.737 |
1 |
0 |
0 |
0.018 |
17 |
27 |
|
[IMD]D:304 |
5 |
1 |
199 |
f |
D |
x,y,z |
1_555 |
16 |
6 |
12950 |
90.8 |
2.3 |
0.365 |
0 |
0 |
0 |
0.000 |
18 |
28 |
|
[IMD]E:304 |
5 |
1 |
194 |
f |
E |
x,y,z |
1_555 |
17 |
6 |
12992 |
90.5 |
2.3 |
0.378 |
0 |
0 |
0 |
0.000 |
19 |
29 |
|
[SO4]C:307 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
12916 |
85.1 |
-12.4 |
0.701 |
3 |
0 |
0 |
0.013 |
20 |
30 |
|
[SO4]D:303 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
12950 |
83.7 |
-13.1 |
0.680 |
3 |
0 |
0 |
0.026 |
21 |
31 |
|
[SO4]D:305 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
13 |
5 |
12992 |
83.0 |
-11.9 |
0.734 |
3 |
0 |
0 |
0.020 |
22 |
32 |
|
[EDO]C:301 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
12 |
3 |
12916 |
81.8 |
3.1 |
0.325 |
0 |
0 |
0 |
0.000 |
23 |
33 |
|
[SO4]A:308 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
12800 |
81.7 |
-10.6 |
0.903 |
1 |
0 |
0 |
0.010 |
24 |
34 |
|
[IMD]A:306 |
5 |
1 |
195 |
f |
A |
x,y,z |
1_555 |
18 |
6 |
12800 |
81.0 |
2.3 |
0.391 |
0 |
0 |
0 |
0.000 |
25 |
35 |
|
[SO4]B:309 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
12691 |
80.9 |
-12.2 |
0.705 |
1 |
0 |
0 |
0.020 |
26 |
36 |
|
[EDO]A:310 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
12800 |
80.2 |
1.3 |
0.252 |
2 |
0 |
0 |
0.000 |
27 |
37 |
|
[SO4]B:302 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
7 |
12916 |
79.1 |
-11.2 |
0.831 |
1 |
0 |
0 |
0.011 |
28 |
38 |
|
[SO4]A:304 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
13 |
7 |
12800 |
77.8 |
-10.5 |
0.687 |
1 |
0 |
0 |
0.010 |
29 |
39 |
|
[EDO]E:305 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
12992 |
76.7 |
1.5 |
0.699 |
1 |
0 |
0 |
0.000 |
30 |
40 |
|
[EDO]B:310 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
12691 |
74.6 |
2.2 |
0.289 |
0 |
0 |
0 |
0.000 |
31 |
41 |
|
[EDO]E:306 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
12800 |
74.2 |
1.5 |
0.701 |
1 |
0 |
0 |
0.000 |
32 |
42 |
|
[SO4]A:302 |
5 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
10 |
5 |
12992 |
73.9 |
-9.6 |
0.929 |
2 |
0 |
0 |
0.000 |
33 |
43 |
|
[SO4]C:308 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
12916 |
73.4 |
-10.0 |
0.799 |
2 |
0 |
0 |
0.010 |
34 |
44 |
|
[EDO]B:304 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
10 |
5 |
12691 |
72.8 |
2.7 |
0.908 |
1 |
0 |
0 |
0.000 |
35 |
45 |
|
[SO4]A:302 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
12800 |
72.1 |
-9.6 |
0.813 |
3 |
0 |
0 |
0.010 |
36 |
46 |
|
[EDO]B:307 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
16 |
3 |
12691 |
71.7 |
1.7 |
0.776 |
1 |
0 |
0 |
0.000 |
37 |
47 |
|
[SO4]A:308 |
5 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
10 |
3 |
12916 |
69.7 |
-8.6 |
0.895 |
3 |
0 |
0 |
0.000 |
38 |
48 |
|
[SO4]B:302 |
5 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
10 |
3 |
12691 |
69.0 |
-8.5 |
0.818 |
4 |
0 |
0 |
0.000 |
39 |
49 |
|
[EDO]C:301 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
12691 |
67.0 |
1.3 |
0.711 |
1 |
0 |
0 |
0.000 |
40 |
50 |
|
[SO4]C:309 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
12916 |
65.7 |
-9.4 |
0.604 |
3 |
0 |
0 |
0.010 |
41 |
51 |
|
[SO4]C:303 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
12916 |
65.4 |
-8.7 |
0.842 |
2 |
0 |
0 |
0.009 |
42 |
52 |
|
E |
13 |
4 |
12992 |
◊ |
E |
-x,-x+y,-z-1/3 |
5_554 |
13 |
4 |
12992 |
64.8 |
-0.5 |
0.520 |
0 |
0 |
0 |
0.000 |
43 |
53 |
|
[EDO]A:307 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
11 |
6 |
12800 |
64.3 |
1.7 |
0.768 |
1 |
0 |
0 |
0.000 |
44 |
54 |
|
[EDO]B:310 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
9 |
5 |
12950 |
63.7 |
1.2 |
0.688 |
1 |
0 |
0 |
0.000 |
45 |
55 |
|
[EDO]B:306 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
12691 |
63.4 |
1.6 |
0.217 |
0 |
0 |
0 |
0.000 |
46 |
56 |
|
[EDO]C:310 |
3 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
11 |
3 |
12916 |
63.0 |
0.9 |
0.629 |
0 |
0 |
0 |
0.000 |
47 |
57 |
|
[SO4]B:308 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
12691 |
62.7 |
-8.6 |
0.811 |
3 |
0 |
0 |
0.016 |
48 |
58 |
|
[SO4]A:303 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
8 |
6 |
12800 |
61.3 |
-8.0 |
0.785 |
1 |
0 |
0 |
0.008 |
49 |
59 |
|
[IMD]D:304 |
5 |
1 |
199 |
f |
[HEM]D:301 |
x,y,z |
1_555 |
23 |
1 |
826 |
60.3 |
0.1 |
0.264 |
0 |
0 |
0 |
0.000 |
50 |
60 |
|
[SO4]A:305 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
12800 |
59.8 |
-7.7 |
0.819 |
0 |
0 |
0 |
0.007 |
51 |
61 |
|
[EDO]E:305 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
12950 |
59.5 |
2.7 |
0.938 |
0 |
0 |
0 |
0.000 |
52 |
62 |
|
[IMD]C:305 |
5 |
1 |
197 |
f |
[HEM]C:302 |
x,y,z |
1_555 |
26 |
1 |
831 |
58.1 |
0.3 |
0.251 |
0 |
0 |
0 |
0.000 |
53 |
63 |
|
[SO4]C:304 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
12916 |
58.0 |
-7.7 |
0.711 |
2 |
0 |
0 |
0.008 |
54 |
64 |
|
[SO4]D:305 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
8 |
4 |
12950 |
57.6 |
-7.6 |
0.775 |
1 |
0 |
0 |
0.000 |
55 |
65 |
|
[IMD]B:305 |
4 |
1 |
198 |
f |
[HEM]B:301 |
x,y,z |
1_555 |
23 |
1 |
826 |
57.4 |
0.4 |
0.423 |
0 |
0 |
0 |
0.000 |
56 |
66 |
|
[IMD]E:304 |
5 |
1 |
194 |
f |
[HEM]E:301 |
x,y,z |
1_555 |
23 |
1 |
822 |
56.6 |
0.2 |
0.264 |
0 |
0 |
0 |
0.000 |
57 |
67 |
|
[EDO]E:306 |
3 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
10 |
4 |
12992 |
53.7 |
1.7 |
0.864 |
1 |
0 |
0 |
0.000 |
58 |
68 |
|
[SO4]B:309 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
7 |
4 |
12916 |
52.4 |
-6.9 |
0.728 |
2 |
0 |
0 |
0.000 |
59 |
69 |
|
[IMD]A:306 |
5 |
1 |
195 |
f |
[HEM]A:301 |
x,y,z |
1_555 |
22 |
1 |
832 |
52.0 |
0.3 |
0.287 |
0 |
0 |
0 |
0.000 |
60 |
70 |
|
[SO4]D:303 |
5 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
12691 |
51.7 |
-7.0 |
0.753 |
0 |
0 |
0 |
0.000 |
61 |
71 |
|
[EDO]A:310 |
4 |
1 |
184 |
f |
[HEM]A:301 |
x,y,z |
1_555 |
13 |
1 |
832 |
48.2 |
0.2 |
1.000 |
0 |
0 |
0 |
0.000 |
62 |
72 |
|
[SO4]A:311 |
5 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
7 |
4 |
12992 |
47.9 |
-6.0 |
0.770 |
1 |
0 |
0 |
0.000 |
63 |
73 |
|
[SO4]C:307 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
12800 |
45.4 |
-6.0 |
0.766 |
1 |
0 |
0 |
0.000 |
64 |
74 |
|
B |
4 |
2 |
12691 |
◊ |
C |
-y,x-y+1,z-1/3 |
2_564 |
4 |
2 |
12916 |
40.0 |
0.7 |
0.812 |
0 |
0 |
0 |
0.000 |
65 |
75 |
|
C |
3 |
1 |
12916 |
f |
[EDO]C:310 |
-y,x-y+1,z-1/3 |
2_564 |
3 |
1 |
184 |
37.9 |
1.0 |
0.904 |
1 |
0 |
0 |
0.000 |
66 |
76 |
|
[EDO]B:304 |
2 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
12916 |
37.3 |
0.8 |
0.740 |
1 |
0 |
0 |
0.000 |
67 |
77 |
|
[EDO]A:310 |
3 |
1 |
184 |
f |
[SO4]A:309 |
x,y,z |
1_555 |
4 |
1 |
185 |
34.5 |
-3.6 |
0.999 |
1 |
0 |
0 |
0.004 |
68 |
78 |
|
[SO4]C:308 |
4 |
1 |
185 |
◊ |
C |
-y,x-y+1,z-1/3 |
2_564 |
2 |
1 |
12916 |
32.5 |
-3.6 |
0.737 |
0 |
0 |
0 |
0.000 |
69 |
79 |
|
[EDO]A:307 |
2 |
1 |
185 |
f |
B |
x-y,-y,-z+1/3 |
6_555 |
3 |
1 |
12691 |
32.1 |
1.0 |
0.917 |
1 |
0 |
0 |
0.000 |
70 |
80 |
|
[SO4]C:303 |
4 |
1 |
185 |
◊ |
C |
x-y,-y,-z+1/3 |
6_555 |
3 |
1 |
12916 |
31.2 |
-2.9 |
0.904 |
0 |
0 |
0 |
0.000 |
71 |
81 |
|
B |
3 |
2 |
12691 |
◊ |
[SO4]A:305 |
y-1,x,-z |
4_455 |
3 |
1 |
185 |
31.1 |
-3.8 |
0.779 |
1 |
0 |
0 |
0.000 |
72 |
82 |
|
[SO4]C:304 |
4 |
1 |
184 |
◊ |
C |
-y,x-y+1,z-1/3 |
2_564 |
4 |
2 |
12916 |
28.5 |
-3.1 |
0.862 |
0 |
0 |
0 |
0.000 |
73 |
83 |
|
[IMD]E:304 |
3 |
1 |
194 |
f |
[SO4]E:302 |
x,y,z |
1_555 |
3 |
1 |
184 |
27.5 |
-2.8 |
0.252 |
0 |
0 |
0 |
0.004 |
74 |
84 |
|
[IMD]B:305 |
2 |
1 |
198 |
f |
[SO4]B:303 |
x,y,z |
1_555 |
3 |
1 |
184 |
27.1 |
-3.2 |
0.345 |
2 |
0 |
0 |
0.006 |
75 |
85 |
|
[SO4]B:308 |
2 |
1 |
185 |
◊ |
A |
x-y,-y,-z+1/3 |
6_555 |
3 |
1 |
12800 |
26.7 |
-3.2 |
0.866 |
0 |
0 |
0 |
0.000 |
76 |
86 |
|
[IMD]C:305 |
3 |
1 |
197 |
f |
[SO4]C:306 |
x,y,z |
1_555 |
3 |
1 |
186 |
24.3 |
-3.2 |
0.178 |
1 |
0 |
0 |
0.003 |
77 |
87 |
|
[IMD]D:304 |
3 |
1 |
199 |
f |
[SO4]D:302 |
x,y,z |
1_555 |
3 |
1 |
184 |
24.0 |
-3.0 |
0.236 |
1 |
0 |
0 |
0.006 |
78 |
88 |
|
[IMD]A:306 |
3 |
1 |
195 |
f |
[SO4]A:309 |
x,y,z |
1_555 |
3 |
1 |
185 |
22.1 |
-2.8 |
0.178 |
1 |
0 |
0 |
0.003 |
79 |
89 |
|
C |
5 |
1 |
12916 |
◊ |
[SO4]C:309 |
-y,x-y+1,z-1/3 |
2_564 |
4 |
1 |
185 |
21.4 |
-2.4 |
0.742 |
0 |
0 |
0 |
0.000 |
80 |
90 |
|
[EDO]B:306 |
2 |
1 |
184 |
◊ |
[SO4]A:305 |
y-1,x,-z |
4_455 |
3 |
1 |
185 |
21.3 |
-2.0 |
0.996 |
0 |
0 |
0 |
0.000 |
81 |
91 |
|
[EDO]A:310 |
2 |
1 |
184 |
f |
[IMD]A:306 |
x,y,z |
1_555 |
2 |
1 |
195 |
21.1 |
0.7 |
0.400 |
0 |
0 |
0 |
0.000 |
82 |
92 |
|
[SO4]B:308 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
12950 |
20.9 |
-1.7 |
0.902 |
0 |
0 |
0 |
0.000 |
83 |
93 |
|
[EDO]B:306 |
4 |
1 |
184 |
f |
C |
y-1,x,-z |
4_455 |
3 |
1 |
12916 |
19.1 |
0.4 |
0.677 |
0 |
0 |
0 |
0.000 |
84 |
94 |
|
[SO4]C:303 |
2 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
12691 |
18.6 |
-2.0 |
0.880 |
0 |
0 |
0 |
0.000 |
85 |
95 |
|
[EDO]A:307 |
2 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
12916 |
17.2 |
0.8 |
0.954 |
0 |
0 |
0 |
0.000 |
86 |
96 |
|
[HEM]C:302 |
3 |
1 |
831 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
12691 |
16.0 |
0.0 |
0.837 |
0 |
0 |
0 |
0.000 |
97 |
|
[HEM]E:301 |
3 |
1 |
822 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
12800 |
14.0 |
0.1 |
0.863 |
0 |
0 |
0 |
0.000 |
98 |
|
[HEM]B:301 |
3 |
1 |
826 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
12950 |
13.6 |
-0.1 |
0.821 |
0 |
0 |
0 |
0.000 |
99 |
|
[HEM]A:301 |
3 |
1 |
832 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
12916 |
9.7 |
-0.0 |
0.878 |
0 |
0 |
0 |
0.000 |
Average: |
13.3 |
-0.0 |
0.850 |
0 |
0 |
0 |
0.000 |
87 |
100 |
|
[EDO]B:307 |
2 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
3 |
1 |
12950 |
10.5 |
0.4 |
0.837 |
0 |
0 |
0 |
0.000 |
88 |
101 |
|
[SO4]E:302 |
1 |
1 |
184 |
f |
[HEM]E:301 |
x,y,z |
1_555 |
7 |
1 |
822 |
10.3 |
-1.5 |
0.894 |
0 |
0 |
0 |
0.002 |
89 |
102 |
|
[SO4]B:302 |
1 |
1 |
185 |
f |
[HEM]C:302 |
x,y,z |
1_555 |
1 |
1 |
831 |
7.1 |
-1.2 |
0.528 |
0 |
0 |
0 |
0.001 |
90 |
103 |
|
[SO4]D:302 |
1 |
1 |
184 |
f |
[HEM]D:301 |
x,y,z |
1_555 |
1 |
1 |
826 |
4.2 |
-0.6 |
0.952 |
0 |
0 |
0 |
0.001 |
91 |
104 |
|
[SO4]A:302 |
1 |
1 |
185 |
◊ |
[HEM]E:301 |
x,y,z |
1_555 |
1 |
1 |
822 |
3.2 |
-0.6 |
0.715 |
0 |
0 |
0 |
0.000 |
92 |
105 |
|
[EDO]B:304 |
1 |
1 |
185 |
f |
[SO4]C:303 |
x,y,z |
1_555 |
1 |
1 |
185 |
2.7 |
-0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
93 |
106 |
|
[SO4]A:309 |
1 |
1 |
185 |
f |
[HEM]A:301 |
x,y,z |
1_555 |
1 |
1 |
832 |
2.3 |
-0.3 |
0.952 |
0 |
0 |
0 |
0.000 |
94 |
107 |
|
[SO4]C:306 |
1 |
1 |
186 |
f |
[HEM]C:302 |
x,y,z |
1_555 |
1 |
1 |
831 |
1.0 |
-0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
95 |
108 |
|
[SO4]A:305 |
1 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
12916 |
0.6 |
-0.1 |
0.832 |
0 |
0 |
0 |
0.000 |
96 |
109 |
|
[EDO]B:306 |
1 |
1 |
184 |
◊ |
A |
y-1,x,-z |
4_455 |
1 |
1 |
12800 |
0.4 |
0.0 |
0.827 |
0 |
0 |
0 |
0.000 |
97 |
110 |
|
A |
1 |
1 |
12800 |
◊ |
[SO4]C:309 |
-y,x-y+1,z-1/3 |
2_564 |
1 |
1 |
185 |
0.4 |
-0.0 |
0.829 |
0 |
0 |
0 |
0.000 |
|