## |
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 |
|
B |
736 |
170 |
34511 |
◊ |
A |
x,y,z |
1_555 |
773 |
193 |
34915 |
6885.4 |
-66.1 |
0.034 |
121 |
18 |
0 |
0.759 |
2 |
|
C |
773 |
190 |
34716 |
◊ |
A |
x,y,z |
1_555 |
733 |
170 |
34915 |
6876.6 |
-66.4 |
0.038 |
116 |
17 |
0 |
0.759 |
3 |
|
C |
734 |
168 |
34716 |
◊ |
B |
x,y,z |
1_555 |
770 |
189 |
34511 |
6847.8 |
-66.6 |
0.035 |
115 |
17 |
0 |
0.759 |
Average: |
6869.9 |
-66.4 |
0.036 |
117 |
17 |
0 |
0.759 |
2 |
4 |
|
B |
61 |
16 |
34511 |
◊ |
A |
-x,y,-z |
2_555 |
63 |
17 |
34915 |
614.1 |
-11.9 |
0.035 |
5 |
0 |
0 |
0.042 |
5 |
|
C |
68 |
16 |
34716 |
◊ |
C |
-x,y,-z |
2_555 |
66 |
16 |
34716 |
607.7 |
-10.7 |
0.078 |
6 |
0 |
0 |
0.042 |
Average: |
610.9 |
-11.3 |
0.057 |
6 |
0 |
0 |
0.042 |
3 |
6 |
|
B |
51 |
19 |
34511 |
◊ |
C |
-x+1/2,y-1/2,-z |
4_545 |
39 |
16 |
34716 |
374.7 |
-0.4 |
0.702 |
4 |
0 |
0 |
0.000 |
4 |
7 |
|
B |
28 |
11 |
34511 |
◊ |
B |
-x+1,y,-z+1 |
2_656 |
28 |
11 |
34511 |
252.2 |
-3.0 |
0.330 |
0 |
0 |
0 |
0.000 |
5 |
8 |
|
A |
22 |
11 |
34915 |
◊ |
B |
x-1/2,y+1/2,z |
3_455 |
21 |
7 |
34511 |
218.2 |
-1.3 |
0.436 |
2 |
0 |
0 |
0.000 |
6 |
9 |
|
[SUC]C:803 |
17 |
1 |
449 |
f |
C |
x,y,z |
1_555 |
24 |
10 |
34716 |
204.6 |
1.0 |
0.470 |
3 |
0 |
0 |
0.001 |
10 |
|
[SUC]B:803 |
17 |
1 |
447 |
f |
B |
x,y,z |
1_555 |
25 |
11 |
34511 |
204.3 |
1.3 |
0.472 |
2 |
0 |
0 |
0.001 |
11 |
|
[SUC]A:803 |
17 |
1 |
446 |
f |
A |
x,y,z |
1_555 |
23 |
10 |
34915 |
201.4 |
0.9 |
0.464 |
2 |
0 |
0 |
0.001 |
Average: |
203.4 |
1.0 |
0.469 |
2 |
0 |
0 |
0.001 |
7 |
12 |
|
B |
20 |
6 |
34511 |
◊ |
B |
-x,y,-z+1 |
2_556 |
19 |
6 |
34511 |
192.4 |
-2.4 |
0.320 |
2 |
0 |
0 |
0.000 |
8 |
13 |
|
B |
18 |
7 |
34511 |
◊ |
A |
-x+1,y,-z+1 |
2_656 |
25 |
8 |
34915 |
183.6 |
-1.6 |
0.437 |
2 |
0 |
0 |
0.000 |
9 |
14 |
|
C |
20 |
6 |
34716 |
◊ |
A |
-x,y,-z+1 |
2_556 |
21 |
6 |
34915 |
173.0 |
-0.2 |
0.648 |
1 |
0 |
0 |
0.000 |
10 |
15 |
|
[SIA]A:802 |
12 |
1 |
425 |
f |
A |
x,y,z |
1_555 |
18 |
8 |
34915 |
140.3 |
-0.6 |
0.420 |
5 |
0 |
0 |
0.117 |
16 |
|
[SIA]C:802 |
13 |
1 |
436 |
f |
C |
x,y,z |
1_555 |
17 |
8 |
34716 |
138.3 |
-1.2 |
0.382 |
5 |
0 |
0 |
0.117 |
17 |
|
[SIA]B:802 |
13 |
1 |
431 |
f |
B |
x,y,z |
1_555 |
18 |
8 |
34511 |
136.0 |
-1.3 |
0.399 |
5 |
0 |
0 |
0.117 |
Average: |
138.2 |
-1.0 |
0.400 |
5 |
0 |
0 |
0.117 |
11 |
18 |
|
[EDO]B:807 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
23 |
9 |
34511 |
118.1 |
3.3 |
0.599 |
3 |
0 |
0 |
0.000 |
12 |
19 |
|
[EDO]C:807 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
24 |
9 |
34716 |
114.3 |
2.8 |
0.359 |
2 |
0 |
0 |
0.000 |
13 |
20 |
|
[EDO]B:810 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
23 |
9 |
34511 |
113.0 |
2.7 |
0.498 |
1 |
0 |
0 |
0.000 |
14 |
21 |
|
[EDO]A:810 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
23 |
9 |
34915 |
111.8 |
2.8 |
0.497 |
1 |
0 |
0 |
0.000 |
15 |
22 |
|
[EDO]A:818 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
19 |
7 |
34915 |
111.1 |
3.2 |
0.424 |
0 |
0 |
0 |
0.000 |
16 |
23 |
|
[EDO]C:816 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
19 |
8 |
34716 |
110.8 |
2.5 |
0.424 |
1 |
0 |
0 |
0.000 |
17 |
24 |
|
[EDO]C:806 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
18 |
9 |
34716 |
107.7 |
2.9 |
0.567 |
3 |
0 |
0 |
0.000 |
25 |
|
[EDO]A:805 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
22 |
9 |
34915 |
106.8 |
2.8 |
0.594 |
3 |
0 |
0 |
0.000 |
Average: |
107.3 |
2.9 |
0.581 |
3 |
0 |
0 |
0.000 |
18 |
26 |
|
[EDO]C:814 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
17 |
7 |
34716 |
107.1 |
3.5 |
0.476 |
1 |
0 |
0 |
0.000 |
19 |
27 |
|
[EDO]B:811 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
13 |
6 |
34511 |
102.8 |
4.3 |
0.573 |
4 |
0 |
0 |
0.000 |
20 |
28 |
|
[EDO]C:810 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
13 |
6 |
34716 |
101.6 |
3.9 |
0.573 |
3 |
0 |
0 |
0.000 |
21 |
29 |
|
[EDO]B:806 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
17 |
9 |
34511 |
98.4 |
2.9 |
0.457 |
0 |
0 |
0 |
0.000 |
22 |
30 |
|
[SLB]C:801 |
11 |
1 |
460 |
f |
C |
x,y,z |
1_555 |
12 |
7 |
34716 |
95.6 |
-1.8 |
0.398 |
2 |
0 |
0 |
0.101 |
31 |
|
[SLB]A:801 |
10 |
1 |
460 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
34915 |
89.6 |
-1.6 |
0.399 |
2 |
0 |
0 |
0.101 |
Average: |
92.6 |
-1.7 |
0.399 |
2 |
0 |
0 |
0.101 |
23 |
32 |
|
[EDO]B:808 |
4 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
17 |
6 |
34511 |
95.3 |
2.6 |
0.457 |
1 |
0 |
0 |
0.000 |
33 |
|
[EDO]C:808 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
18 |
6 |
34716 |
92.0 |
2.6 |
0.468 |
1 |
0 |
0 |
0.000 |
Average: |
93.7 |
2.6 |
0.463 |
1 |
0 |
0 |
0.000 |
24 |
34 |
|
[EDO]A:812 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
16 |
6 |
34915 |
95.0 |
3.1 |
0.520 |
3 |
0 |
0 |
0.000 |
25 |
35 |
|
C |
16 |
6 |
34716 |
◊ |
A |
-x,y,-z |
2_555 |
10 |
5 |
34915 |
94.9 |
2.8 |
0.933 |
0 |
0 |
0 |
0.000 |
36 |
|
B |
1 |
1 |
34511 |
◊ |
B |
-x,y,-z |
2_555 |
1 |
1 |
34511 |
0.3 |
0.0 |
0.631 |
0 |
0 |
0 |
0.000 |
Average: |
47.6 |
1.4 |
0.782 |
0 |
0 |
0 |
0.000 |
26 |
37 |
|
[EDO]C:812 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
34716 |
93.1 |
3.4 |
0.546 |
2 |
0 |
0 |
0.000 |
27 |
38 |
|
[EDO]A:811 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
10 |
5 |
34915 |
92.6 |
3.3 |
0.550 |
1 |
0 |
0 |
0.000 |
28 |
39 |
|
[EDO]C:805 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
16 |
6 |
34716 |
91.9 |
4.5 |
0.598 |
1 |
0 |
0 |
0.000 |
29 |
40 |
|
[EDO]A:809 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
34915 |
90.2 |
4.1 |
0.568 |
1 |
0 |
0 |
0.000 |
30 |
41 |
|
[EDO]A:808 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
34915 |
89.3 |
2.5 |
0.411 |
1 |
0 |
0 |
0.000 |
31 |
42 |
|
[EDO]C:815 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
34716 |
88.7 |
3.5 |
0.510 |
0 |
0 |
0 |
0.000 |
32 |
43 |
|
[SLB]B:801 |
9 |
1 |
460 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
34511 |
88.6 |
-1.8 |
0.387 |
2 |
0 |
0 |
0.008 |
33 |
44 |
|
[EDO]B:809 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
34511 |
88.0 |
3.6 |
0.337 |
3 |
0 |
0 |
0.000 |
34 |
45 |
|
[EDO]B:805 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
16 |
6 |
34511 |
87.6 |
4.0 |
0.571 |
2 |
0 |
0 |
0.000 |
35 |
46 |
|
[EDO]A:804 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
34915 |
87.3 |
2.9 |
0.474 |
1 |
0 |
0 |
0.000 |
36 |
47 |
|
[EDO]A:813 |
4 |
1 |
181 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
34915 |
86.8 |
2.2 |
0.275 |
1 |
0 |
0 |
0.000 |
37 |
48 |
|
[EDO]B:816 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
34511 |
86.1 |
2.2 |
0.463 |
1 |
0 |
0 |
0.000 |
38 |
49 |
|
[EDO]C:811 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
17 |
6 |
34716 |
84.6 |
1.6 |
0.267 |
2 |
0 |
0 |
0.000 |
39 |
50 |
|
C |
8 |
3 |
34716 |
◊ |
A |
-x+1,y,-z+1 |
2_656 |
9 |
3 |
34915 |
83.3 |
0.3 |
0.593 |
1 |
0 |
0 |
0.000 |
40 |
51 |
|
[EDO]C:817 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
9 |
6 |
34716 |
82.8 |
2.5 |
0.319 |
2 |
0 |
0 |
0.000 |
41 |
52 |
|
[EDO]A:816 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
34915 |
82.6 |
1.7 |
0.204 |
0 |
0 |
0 |
0.000 |
42 |
53 |
|
[EDO]C:809 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
14 |
6 |
34716 |
81.8 |
2.1 |
0.272 |
2 |
0 |
0 |
0.000 |
43 |
54 |
|
[EDO]A:807 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
12 |
4 |
34915 |
81.8 |
2.5 |
0.310 |
2 |
0 |
0 |
0.000 |
44 |
55 |
|
[EDO]A:806 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
34915 |
81.1 |
2.0 |
0.269 |
2 |
0 |
0 |
0.000 |
45 |
56 |
|
[NA]C:822 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
17 |
9 |
34716 |
80.6 |
-12.2 |
0.000 |
0 |
0 |
0 |
0.026 |
46 |
57 |
|
[SIA]B:802 |
6 |
1 |
431 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
34915 |
79.3 |
-1.6 |
0.240 |
0 |
0 |
0 |
0.010 |
58 |
|
[SIA]C:802 |
6 |
1 |
436 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
34511 |
79.0 |
-1.7 |
0.228 |
0 |
0 |
0 |
0.010 |
59 |
|
[SIA]A:802 |
6 |
1 |
425 |
◊ |
C |
x,y,z |
1_555 |
8 |
4 |
34716 |
77.2 |
-1.6 |
0.237 |
0 |
0 |
0 |
0.010 |
Average: |
78.5 |
-1.7 |
0.235 |
0 |
0 |
0 |
0.010 |
47 |
60 |
|
[EDO]C:804 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
13 |
4 |
34716 |
79.1 |
2.5 |
0.316 |
2 |
0 |
0 |
0.000 |
48 |
61 |
|
[EDO]B:804 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
34511 |
78.5 |
2.5 |
0.317 |
3 |
0 |
0 |
0.000 |
49 |
62 |
|
[EDO]A:819 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
34915 |
78.0 |
3.1 |
0.531 |
0 |
0 |
0 |
0.000 |
50 |
63 |
|
[EDO]B:815 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
34511 |
76.7 |
2.9 |
0.301 |
0 |
0 |
0 |
0.000 |
51 |
64 |
|
[EDO]A:814 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
14 |
4 |
34915 |
74.1 |
1.9 |
0.291 |
3 |
0 |
0 |
0.000 |
52 |
65 |
|
[NA]B:821 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
16 |
9 |
34511 |
73.5 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.034 |
53 |
66 |
|
[EDO]A:817 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
34915 |
73.1 |
2.1 |
0.205 |
0 |
0 |
0 |
0.000 |
54 |
67 |
|
[EDO]C:813 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
34716 |
71.3 |
1.9 |
0.274 |
1 |
0 |
0 |
0.000 |
55 |
68 |
|
[NA]A:826 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
11 |
7 |
34915 |
68.1 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.417 |
56 |
69 |
|
B |
5 |
2 |
34511 |
◊ |
A |
-x+1/2,y-1/2,-z+1 |
4_546 |
8 |
3 |
34915 |
68.0 |
1.2 |
0.839 |
2 |
0 |
0 |
0.000 |
57 |
70 |
|
[CL]C:818 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
34716 |
63.7 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.362 |
71 |
|
[CL]B:818 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
34511 |
63.6 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.362 |
72 |
|
[CL]A:821 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
34915 |
63.1 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.362 |
Average: |
63.5 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.362 |
58 |
73 |
|
[NA]C:823 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
9 |
3 |
34716 |
63.2 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.020 |
59 |
74 |
|
[EDO]B:813 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
34511 |
63.1 |
1.4 |
0.693 |
2 |
0 |
0 |
0.000 |
60 |
75 |
|
[NA]C:821 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
1 |
1 |
34716 |
62.4 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.026 |
61 |
76 |
|
[EDO]B:814 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
34511 |
62.1 |
1.6 |
0.845 |
1 |
0 |
0 |
0.000 |
62 |
77 |
|
[NA]A:828 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
34511 |
60.6 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.022 |
63 |
78 |
|
[EDO]A:817 |
4 |
1 |
183 |
f |
B |
x-1/2,y+1/2,z |
3_455 |
9 |
3 |
34511 |
59.5 |
1.5 |
0.236 |
0 |
0 |
0 |
0.000 |
64 |
79 |
|
[SIA]A:802 |
9 |
1 |
425 |
cf |
[SLB]A:801 |
x,y,z |
1_555 |
4 |
1 |
460 |
58.9 |
2.6 |
0.687 |
0 |
0 |
0 |
0.000 |
80 |
|
[SIA]C:802 |
9 |
1 |
436 |
cf |
[SLB]C:801 |
x,y,z |
1_555 |
4 |
1 |
460 |
58.1 |
2.5 |
0.692 |
0 |
0 |
0 |
0.000 |
Average: |
58.5 |
2.5 |
0.689 |
0 |
0 |
0 |
0.000 |
65 |
81 |
|
[SIA]B:802 |
8 |
1 |
431 |
cf |
[SLB]B:801 |
x,y,z |
1_555 |
3 |
1 |
460 |
56.8 |
2.5 |
0.753 |
0 |
0 |
0 |
0.000 |
66 |
82 |
|
[NA]C:824 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
34716 |
56.1 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.017 |
67 |
83 |
|
[EDO]C:811 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
8 |
2 |
34511 |
54.7 |
2.1 |
0.321 |
1 |
0 |
0 |
0.000 |
68 |
84 |
|
C |
11 |
4 |
34716 |
◊ |
A |
-x+1/2,y-1/2,-z+1 |
4_546 |
8 |
3 |
34915 |
54.3 |
-0.1 |
0.619 |
0 |
0 |
0 |
0.000 |
69 |
85 |
|
[NA]A:827 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
6 |
4 |
34915 |
54.3 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.292 |
70 |
86 |
|
[NA]A:829 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
9 |
5 |
34716 |
52.7 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.015 |
71 |
87 |
|
[NA]C:826 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
34511 |
52.1 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.021 |
72 |
88 |
|
[NA]C:825 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
34716 |
51.2 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.013 |
73 |
89 |
|
[EDO]A:815 |
3 |
1 |
185 |
◊ |
C |
-x,y,-z |
2_555 |
7 |
3 |
34716 |
51.0 |
1.4 |
0.772 |
1 |
0 |
0 |
0.000 |
74 |
90 |
|
[EDO]A:814 |
4 |
1 |
185 |
◊ |
C |
-x,y,-z |
2_555 |
10 |
2 |
34716 |
50.5 |
1.3 |
0.753 |
0 |
0 |
0 |
0.000 |
75 |
91 |
|
[EDO]B:813 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
34716 |
49.2 |
0.5 |
0.463 |
0 |
0 |
0 |
0.000 |
76 |
92 |
|
[MG]B:817 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
34511 |
48.2 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.021 |
77 |
93 |
|
[NA]A:829 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
34915 |
47.0 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.012 |
78 |
94 |
|
[EDO]B:816 |
2 |
1 |
186 |
f |
[SLB]B:801 |
x,y,z |
1_555 |
4 |
1 |
460 |
46.4 |
0.7 |
0.442 |
1 |
0 |
0 |
0.000 |
79 |
95 |
|
[CL]A:822 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
34716 |
45.9 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.009 |
80 |
96 |
|
[EDO]A:815 |
3 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
34915 |
45.7 |
0.7 |
0.827 |
1 |
0 |
0 |
0.000 |
81 |
97 |
|
A |
7 |
3 |
34915 |
x |
A |
-x+1/2,y-1/2,-z+1 |
4_546 |
4 |
2 |
34915 |
45.7 |
0.7 |
0.802 |
1 |
0 |
0 |
0.000 |
82 |
98 |
|
[NA]C:826 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
34716 |
45.6 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.013 |
83 |
99 |
|
[EDO]C:804 |
3 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
34915 |
43.1 |
0.3 |
0.628 |
0 |
0 |
0 |
0.000 |
84 |
100 |
|
[EDO]C:804 |
3 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
8 |
1 |
34511 |
42.8 |
1.0 |
0.201 |
0 |
0 |
0 |
0.000 |
85 |
101 |
|
[EDO]B:804 |
3 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
8 |
1 |
34915 |
42.7 |
1.0 |
0.202 |
0 |
0 |
0 |
0.000 |
86 |
102 |
|
[EDO]A:811 |
2 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
7 |
1 |
34511 |
42.5 |
1.3 |
0.500 |
0 |
0 |
0 |
0.000 |
87 |
103 |
|
[NA]A:825 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
34915 |
41.9 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.195 |
88 |
104 |
|
[EDO]A:807 |
3 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
8 |
2 |
34511 |
41.2 |
-0.0 |
0.591 |
0 |
0 |
0 |
0.000 |
89 |
105 |
|
[EDO]B:804 |
3 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
9 |
2 |
34716 |
41.0 |
0.2 |
0.617 |
0 |
0 |
0 |
0.000 |
90 |
106 |
|
[EDO]A:807 |
3 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
8 |
1 |
34716 |
40.6 |
0.7 |
0.584 |
0 |
0 |
0 |
0.000 |
91 |
107 |
|
[CL]A:822 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
2 |
34915 |
38.6 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.185 |
92 |
108 |
|
[NA]A:828 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
7 |
2 |
34915 |
36.6 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.007 |
93 |
109 |
|
A |
6 |
2 |
34915 |
◊ |
A |
-x+1,y,-z+1 |
2_656 |
5 |
1 |
34915 |
36.1 |
-0.8 |
0.353 |
0 |
0 |
0 |
0.000 |
94 |
110 |
|
[EDO]A:815 |
3 |
1 |
185 |
f |
[EDO]A:814 |
x,y,z |
1_555 |
2 |
1 |
185 |
34.5 |
1.3 |
1.000 |
2 |
0 |
0 |
0.000 |
95 |
111 |
|
[CA]B:820 |
1 |
1 |
85 |
◊ |
B |
x,y,z |
1_555 |
6 |
4 |
34511 |
33.1 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.215 |
112 |
|
[CA]C:820 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
34716 |
32.8 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.215 |
113 |
|
[CA]A:824 |
1 |
1 |
85 |
◊ |
A |
x,y,z |
1_555 |
5 |
4 |
34915 |
32.7 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.215 |
Average: |
32.8 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.215 |
96 |
114 |
|
[NA]C:825 |
1 |
1 |
125 |
f |
[EDO]C:809 |
x,y,z |
1_555 |
3 |
1 |
184 |
32.5 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.006 |
97 |
115 |
|
[EDO]A:818 |
2 |
1 |
184 |
f |
[EDO]A:805 |
x,y,z |
1_555 |
2 |
1 |
185 |
32.3 |
1.3 |
1.000 |
1 |
0 |
0 |
0.000 |
98 |
116 |
|
[EDO]C:814 |
2 |
1 |
184 |
f |
[EDO]C:806 |
x,y,z |
1_555 |
2 |
1 |
185 |
32.1 |
1.2 |
1.000 |
1 |
0 |
0 |
0.000 |
99 |
117 |
|
[EDO]C:810 |
2 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
7 |
1 |
34915 |
31.7 |
0.6 |
0.696 |
1 |
0 |
0 |
0.000 |
100 |
118 |
|
B |
4 |
2 |
34511 |
f |
[CA]C:820 |
-x+1/2,y-1/2,-z |
4_545 |
1 |
1 |
85 |
31.7 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.018 |
101 |
119 |
|
[CL]A:821 |
1 |
1 |
125 |
f |
[EDO]A:809 |
x,y,z |
1_555 |
3 |
1 |
183 |
31.1 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.109 |
120 |
|
[CL]C:818 |
1 |
1 |
125 |
f |
[EDO]C:805 |
x,y,z |
1_555 |
4 |
1 |
183 |
30.0 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.109 |
Average: |
30.5 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.109 |
102 |
121 |
|
[EDO]A:816 |
3 |
1 |
184 |
f |
[SUC]A:803 |
x,y,z |
1_555 |
3 |
1 |
446 |
30.9 |
0.5 |
0.431 |
0 |
0 |
0 |
0.000 |
103 |
122 |
|
[EDO]B:811 |
3 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
7 |
1 |
34716 |
29.7 |
0.3 |
0.683 |
0 |
0 |
0 |
0.000 |
104 |
123 |
|
[CL]B:818 |
1 |
1 |
125 |
f |
[EDO]B:805 |
x,y,z |
1_555 |
3 |
1 |
184 |
29.7 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.008 |
105 |
124 |
|
C |
4 |
3 |
34716 |
◊ |
B |
-x+1,y,-z+1 |
2_656 |
4 |
3 |
34511 |
29.4 |
0.2 |
0.658 |
1 |
0 |
0 |
0.000 |
106 |
125 |
|
[EDO]B:816 |
3 |
1 |
186 |
f |
[SIA]B:802 |
x,y,z |
1_555 |
4 |
1 |
431 |
28.3 |
0.0 |
0.485 |
0 |
0 |
0 |
0.000 |
107 |
126 |
|
[MG]A:820 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
34915 |
25.5 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.100 |
108 |
127 |
|
[CL]A:822 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
34511 |
25.4 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.007 |
109 |
128 |
|
[EDO]C:811 |
2 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
34915 |
23.9 |
0.4 |
0.332 |
0 |
0 |
0 |
0.000 |
110 |
129 |
|
[NA]C:823 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
34511 |
21.5 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.004 |
111 |
130 |
|
[EDO]A:806 |
4 |
1 |
182 |
f |
[EDO]A:804 |
x,y,z |
1_555 |
1 |
1 |
184 |
20.4 |
0.9 |
1.000 |
0 |
0 |
0 |
0.000 |
112 |
131 |
|
[NA]A:826 |
1 |
1 |
125 |
f |
[EDO]A:806 |
x,y,z |
1_555 |
3 |
1 |
182 |
19.6 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.073 |
113 |
132 |
|
[CA]B:819 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
3 |
1 |
34716 |
19.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.115 |
133 |
|
[CA]C:819 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
34915 |
19.3 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.115 |
134 |
|
[CA]A:823 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
3 |
1 |
34511 |
18.8 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.115 |
Average: |
19.2 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.115 |
114 |
135 |
|
[NA]C:825 |
1 |
1 |
125 |
f |
[EDO]C:808 |
x,y,z |
1_555 |
4 |
1 |
187 |
16.5 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.003 |
115 |
136 |
|
[EDO]A:813 |
2 |
1 |
181 |
f |
[EDO]A:810 |
x,y,z |
1_555 |
2 |
1 |
182 |
16.3 |
0.7 |
1.000 |
0 |
0 |
0 |
0.000 |
116 |
137 |
|
[EDO]C:809 |
3 |
1 |
184 |
f |
[EDO]C:808 |
x,y,z |
1_555 |
2 |
1 |
187 |
16.1 |
0.7 |
1.000 |
0 |
0 |
0 |
0.000 |
117 |
138 |
|
[NA]A:828 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
34716 |
15.0 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.004 |
118 |
139 |
|
[MG]B:817 |
1 |
1 |
98 |
f |
[SUC]B:803 |
x,y,z |
1_555 |
1 |
1 |
447 |
14.4 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.005 |
119 |
140 |
|
[EDO]B:812 |
2 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
34511 |
12.5 |
0.3 |
0.912 |
0 |
0 |
0 |
0.000 |
120 |
141 |
|
[MG]A:820 |
1 |
1 |
98 |
◊ |
A |
-x+1,y,-z+1 |
2_656 |
3 |
1 |
34915 |
11.0 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.000 |
121 |
142 |
|
[EDO]A:815 |
1 |
1 |
185 |
f |
B |
-x,y,-z |
2_555 |
2 |
1 |
34511 |
10.6 |
0.2 |
0.855 |
0 |
0 |
0 |
0.000 |
122 |
143 |
|
[EDO]B:812 |
2 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
2 |
1 |
34915 |
7.8 |
0.2 |
0.801 |
0 |
0 |
0 |
0.000 |
123 |
144 |
|
[NA]C:823 |
1 |
1 |
125 |
f |
[EDO]B:804 |
x,y,z |
1_555 |
1 |
1 |
186 |
5.8 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.001 |
124 |
145 |
|
[NA]A:826 |
1 |
1 |
125 |
f |
[EDO]A:804 |
x,y,z |
1_555 |
1 |
1 |
184 |
4.4 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.016 |
125 |
146 |
|
[EDO]A:819 |
1 |
1 |
185 |
f |
[EDO]A:816 |
x,y,z |
1_555 |
1 |
1 |
184 |
4.1 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
126 |
147 |
|
[MG]A:820 |
1 |
1 |
98 |
◊ |
C |
-x+1,y,-z+1 |
2_656 |
1 |
1 |
34716 |
3.1 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.000 |
127 |
148 |
|
[NA]A:825 |
1 |
1 |
125 |
◊ |
B |
x-1/2,y+1/2,z |
3_455 |
1 |
1 |
34511 |
2.5 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
128 |
149 |
|
[NA]C:826 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
34915 |
2.4 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
129 |
150 |
|
[MG]A:820 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
34511 |
2.3 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.000 |
|