## |
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 |
|
F |
46 |
15 |
5345 |
◊ |
B |
x,y,z |
1_555 |
50 |
16 |
5437 |
407.6 |
-2.2 |
0.739 |
5 |
0 |
0 |
0.000 |
2 |
|
E |
48 |
16 |
5321 |
◊ |
D |
x,y,z |
1_555 |
47 |
15 |
5414 |
401.2 |
-2.0 |
0.776 |
5 |
0 |
0 |
0.000 |
3 |
|
H |
45 |
13 |
5412 |
◊ |
A |
x,y,z |
1_555 |
46 |
16 |
5301 |
393.1 |
-1.0 |
0.851 |
6 |
0 |
0 |
0.000 |
4 |
|
G |
47 |
13 |
5439 |
◊ |
C |
x,y,z |
1_555 |
45 |
13 |
5354 |
367.9 |
-2.5 |
0.709 |
6 |
0 |
0 |
0.000 |
Average: |
392.5 |
-1.9 |
0.769 |
6 |
0 |
0 |
0.000 |
2 |
5 |
|
G |
32 |
10 |
5439 |
◊ |
E |
x,y,z |
1_555 |
33 |
11 |
5321 |
343.4 |
-1.2 |
0.638 |
9 |
0 |
0 |
0.000 |
6 |
|
B |
34 |
10 |
5437 |
◊ |
A |
x,y,z |
1_555 |
36 |
12 |
5301 |
335.3 |
-1.4 |
0.608 |
10 |
0 |
0 |
0.000 |
7 |
|
H |
35 |
11 |
5412 |
◊ |
F |
x,y,z |
1_555 |
36 |
12 |
5345 |
331.1 |
-1.1 |
0.678 |
10 |
0 |
0 |
0.000 |
8 |
|
D |
35 |
10 |
5414 |
◊ |
C |
x,y,z |
1_555 |
32 |
11 |
5354 |
327.3 |
-1.3 |
0.624 |
9 |
0 |
0 |
0.000 |
Average: |
334.3 |
-1.3 |
0.637 |
10 |
0 |
0 |
0.000 |
3 |
9 |
|
B |
32 |
11 |
5437 |
◊ |
E |
x-y,-y+1,-z+1/3 |
5_565 |
35 |
11 |
5321 |
330.6 |
-4.0 |
0.379 |
2 |
0 |
0 |
0.000 |
10 |
|
F |
34 |
12 |
5345 |
◊ |
D |
x-y,-y+1,-z+1/3 |
5_565 |
35 |
11 |
5414 |
324.9 |
-4.0 |
0.394 |
3 |
0 |
0 |
0.000 |
Average: |
327.7 |
-4.0 |
0.386 |
3 |
0 |
0 |
0.000 |
4 |
11 |
|
E |
40 |
13 |
5321 |
◊ |
A |
x,y,z |
1_555 |
40 |
12 |
5301 |
330.3 |
-1.9 |
0.726 |
4 |
0 |
0 |
0.000 |
12 |
|
F |
38 |
13 |
5345 |
◊ |
C |
x,y,z |
1_555 |
41 |
12 |
5354 |
322.7 |
-1.5 |
0.718 |
4 |
0 |
0 |
0.000 |
Average: |
326.5 |
-1.7 |
0.722 |
4 |
0 |
0 |
0.000 |
5 |
13 |
|
G |
35 |
14 |
5439 |
◊ |
F |
-x,-x+y,-z+2/3 |
6_555 |
41 |
13 |
5345 |
326.0 |
-3.5 |
0.419 |
0 |
0 |
0 |
0.000 |
6 |
14 |
|
D |
39 |
10 |
5414 |
◊ |
A |
x,y,z |
1_555 |
35 |
10 |
5301 |
293.6 |
-4.9 |
0.269 |
0 |
0 |
0 |
0.000 |
15 |
|
C |
35 |
10 |
5354 |
◊ |
B |
x,y,z |
1_555 |
39 |
10 |
5437 |
292.0 |
-4.7 |
0.283 |
0 |
0 |
0 |
0.000 |
Average: |
292.8 |
-4.8 |
0.276 |
0 |
0 |
0 |
0.000 |
7 |
16 |
|
F |
25 |
12 |
5345 |
◊ |
C |
-x,-x+y,-z+2/3 |
6_555 |
31 |
12 |
5354 |
256.1 |
-2.2 |
0.418 |
3 |
0 |
0 |
0.000 |
8 |
17 |
|
[ETE]D:209 |
13 |
1 |
437 |
f |
D |
x,y,z |
1_555 |
28 |
9 |
5414 |
185.5 |
1.1 |
0.802 |
2 |
0 |
0 |
0.000 |
9 |
18 |
|
[1PS]B:201 |
11 |
1 |
367 |
◊ |
B |
x,y,z |
1_555 |
21 |
9 |
5437 |
158.1 |
4.3 |
0.113 |
0 |
0 |
0 |
0.000 |
10 |
19 |
|
[1PS]D:201 |
11 |
1 |
366 |
◊ |
D |
x,y,z |
1_555 |
24 |
9 |
5414 |
151.7 |
3.9 |
0.116 |
0 |
0 |
0 |
0.000 |
11 |
20 |
|
[ETE]E:207 |
13 |
1 |
427 |
f |
E |
x,y,z |
1_555 |
25 |
8 |
5321 |
142.8 |
-0.8 |
0.723 |
1 |
0 |
0 |
0.112 |
12 |
21 |
|
[PEG]H:204 |
7 |
1 |
259 |
f |
H |
x,y,z |
1_555 |
17 |
9 |
5412 |
133.0 |
2.6 |
0.352 |
1 |
0 |
0 |
0.000 |
13 |
22 |
|
C |
16 |
2 |
5354 |
◊ |
A |
x,y,z |
1_555 |
16 |
2 |
5301 |
114.8 |
-1.2 |
0.557 |
0 |
0 |
0 |
0.000 |
14 |
23 |
|
[EDO]B:202 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
22 |
9 |
5437 |
114.5 |
3.1 |
0.513 |
4 |
0 |
0 |
0.000 |
15 |
24 |
|
[EDO]G:203 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
18 |
9 |
5439 |
113.7 |
3.3 |
0.504 |
3 |
0 |
0 |
0.000 |
16 |
25 |
|
[PEG]D:208 |
7 |
1 |
260 |
f |
D |
x,y,z |
1_555 |
17 |
7 |
5414 |
110.6 |
2.4 |
0.318 |
1 |
0 |
0 |
0.000 |
17 |
26 |
|
[EDO]C:205 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
20 |
9 |
5354 |
109.7 |
4.2 |
0.762 |
2 |
0 |
0 |
0.000 |
18 |
27 |
|
H |
12 |
3 |
5412 |
◊ |
G |
-x,-x+y,-z+2/3 |
6_555 |
11 |
5 |
5439 |
109.5 |
-1.4 |
0.360 |
0 |
0 |
0 |
0.000 |
19 |
28 |
|
[EDO]A:202 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
20 |
9 |
5301 |
109.0 |
4.1 |
0.764 |
3 |
0 |
0 |
0.000 |
20 |
29 |
|
[1PS]E:201 |
10 |
1 |
366 |
◊ |
E |
x,y,z |
1_555 |
16 |
2 |
5321 |
106.6 |
2.1 |
0.025 |
0 |
0 |
0 |
0.000 |
21 |
30 |
|
[1PS]F:201 |
10 |
1 |
364 |
◊ |
F |
x,y,z |
1_555 |
16 |
2 |
5345 |
102.8 |
1.9 |
0.017 |
0 |
0 |
0 |
0.000 |
22 |
31 |
|
D |
9 |
4 |
5414 |
◊ |
C |
-y+1,x-y+1,z-1/3 |
2_664 |
12 |
3 |
5354 |
97.9 |
-0.5 |
0.601 |
1 |
0 |
0 |
0.000 |
23 |
32 |
|
[GOL]F:208 |
6 |
1 |
219 |
◊ |
F |
x,y,z |
1_555 |
18 |
5 |
5345 |
97.0 |
0.3 |
0.681 |
1 |
0 |
0 |
0.000 |
24 |
33 |
|
[EDO]B:204 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
21 |
7 |
5437 |
95.8 |
2.4 |
0.522 |
1 |
0 |
0 |
0.000 |
25 |
34 |
|
[FMT]D:205 |
3 |
1 |
150 |
f |
D |
x,y,z |
1_555 |
21 |
9 |
5414 |
95.7 |
-0.6 |
0.419 |
1 |
0 |
0 |
0.000 |
26 |
35 |
|
[ACT]C:202 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
19 |
6 |
5354 |
94.1 |
-0.2 |
0.769 |
3 |
0 |
0 |
0.107 |
27 |
36 |
|
[ACT]A:201 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
18 |
6 |
5301 |
93.8 |
-0.2 |
0.782 |
3 |
0 |
0 |
0.000 |
28 |
37 |
|
[FMT]H:202 |
3 |
1 |
150 |
f |
H |
x,y,z |
1_555 |
20 |
9 |
5412 |
90.7 |
-0.0 |
0.451 |
2 |
0 |
0 |
0.100 |
29 |
38 |
|
[ACT]C:201 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
5354 |
87.9 |
-1.4 |
0.475 |
1 |
0 |
0 |
0.130 |
30 |
39 |
|
[ACT]C:204 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
5354 |
82.6 |
-1.0 |
0.620 |
0 |
0 |
0 |
0.071 |
31 |
40 |
|
[EDO]G:202 |
4 |
1 |
183 |
◊ |
F |
-x,-x+y,-z+2/3 |
6_555 |
9 |
6 |
5345 |
80.3 |
2.0 |
0.308 |
0 |
0 |
0 |
0.000 |
32 |
41 |
|
[FMT]E:204 |
3 |
1 |
150 |
f |
E |
x,y,z |
1_555 |
15 |
6 |
5321 |
79.2 |
0.1 |
0.716 |
2 |
0 |
0 |
0.075 |
33 |
42 |
|
[FMT]F:207 |
3 |
1 |
151 |
f |
F |
x,y,z |
1_555 |
14 |
6 |
5345 |
78.8 |
-0.0 |
0.422 |
1 |
0 |
0 |
0.023 |
34 |
43 |
|
[EDO]D:203 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
13 |
6 |
5414 |
78.7 |
2.2 |
0.323 |
2 |
0 |
0 |
0.000 |
35 |
44 |
|
[FMT]D:206 |
3 |
1 |
150 |
f |
D |
x,y,z |
1_555 |
18 |
6 |
5414 |
77.8 |
0.0 |
0.719 |
0 |
0 |
0 |
0.000 |
36 |
45 |
|
[FMT]E:206 |
3 |
1 |
149 |
f |
E |
x,y,z |
1_555 |
18 |
6 |
5321 |
76.0 |
-0.1 |
0.693 |
3 |
0 |
0 |
0.129 |
37 |
46 |
|
[FMT]F:205 |
3 |
1 |
149 |
f |
F |
x,y,z |
1_555 |
18 |
6 |
5345 |
75.8 |
-0.3 |
0.427 |
2 |
0 |
0 |
0.054 |
38 |
47 |
|
[FMT]B:206 |
3 |
1 |
150 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
5437 |
74.9 |
0.0 |
0.455 |
0 |
0 |
0 |
0.000 |
39 |
48 |
|
[ACT]G:201 |
4 |
1 |
183 |
f |
G |
x,y,z |
1_555 |
10 |
6 |
5439 |
74.8 |
-0.2 |
0.626 |
1 |
0 |
0 |
0.081 |
40 |
49 |
|
[FMT]G:206 |
3 |
1 |
150 |
f |
G |
x,y,z |
1_555 |
17 |
9 |
5439 |
74.5 |
0.0 |
0.448 |
2 |
0 |
0 |
0.113 |
41 |
50 |
|
H |
11 |
2 |
5412 |
◊ |
E |
x,y,z |
1_555 |
11 |
4 |
5321 |
73.8 |
-0.4 |
0.642 |
0 |
0 |
0 |
0.000 |
51 |
|
G |
10 |
1 |
5439 |
◊ |
F |
x,y,z |
1_555 |
6 |
2 |
5345 |
55.7 |
-0.5 |
0.563 |
0 |
0 |
0 |
0.000 |
Average: |
64.8 |
-0.4 |
0.602 |
0 |
0 |
0 |
0.000 |
42 |
52 |
|
[1PS]E:201 |
7 |
1 |
366 |
◊ |
G |
x,y,z |
1_555 |
11 |
1 |
5439 |
73.7 |
1.1 |
0.054 |
0 |
0 |
0 |
0.000 |
43 |
53 |
|
[FMT]C:211 |
3 |
1 |
149 |
f |
C |
x,y,z |
1_555 |
15 |
5 |
5354 |
72.8 |
-0.2 |
0.439 |
1 |
0 |
0 |
0.042 |
44 |
54 |
|
[EDO]C:207 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
16 |
8 |
5354 |
72.6 |
1.7 |
0.301 |
0 |
0 |
0 |
0.000 |
45 |
55 |
|
[EDO]E:203 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
12 |
6 |
5321 |
71.8 |
2.3 |
0.320 |
1 |
0 |
0 |
0.000 |
46 |
56 |
|
[FMT]A:203 |
3 |
1 |
151 |
f |
A |
x,y,z |
1_555 |
15 |
5 |
5301 |
71.0 |
-0.3 |
0.424 |
1 |
0 |
0 |
0.000 |
47 |
57 |
|
[1PS]F:201 |
7 |
1 |
364 |
◊ |
H |
x,y,z |
1_555 |
11 |
1 |
5412 |
70.4 |
1.0 |
0.045 |
0 |
0 |
0 |
0.000 |
48 |
58 |
|
D |
6 |
2 |
5414 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
5437 |
69.7 |
-2.2 |
0.076 |
0 |
0 |
0 |
0.000 |
49 |
59 |
|
[EDO]C:208 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
5354 |
68.4 |
1.3 |
0.228 |
0 |
0 |
0 |
0.000 |
50 |
60 |
|
[EDO]F:202 |
4 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
13 |
5 |
5345 |
68.1 |
1.9 |
0.841 |
0 |
0 |
0 |
0.000 |
51 |
61 |
|
[EDO]E:202 |
4 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
8 |
3 |
5321 |
66.4 |
1.4 |
0.639 |
0 |
0 |
0 |
0.000 |
52 |
62 |
|
[FMT]E:205 |
3 |
1 |
150 |
f |
E |
x,y,z |
1_555 |
12 |
4 |
5321 |
65.7 |
0.2 |
0.444 |
2 |
0 |
0 |
0.065 |
53 |
63 |
|
[EDO]C:206 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
5354 |
65.7 |
2.1 |
0.302 |
1 |
0 |
0 |
0.000 |
54 |
64 |
|
[EDO]D:204 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
8 |
3 |
5414 |
65.3 |
1.9 |
0.241 |
0 |
0 |
0 |
0.000 |
55 |
65 |
|
[FMT]D:207 |
3 |
1 |
149 |
f |
E |
x,y,z |
1_555 |
9 |
5 |
5321 |
63.7 |
-0.4 |
0.400 |
1 |
0 |
0 |
0.075 |
56 |
66 |
|
[ACT]C:203 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
5354 |
63.5 |
0.1 |
0.780 |
2 |
0 |
0 |
0.057 |
57 |
67 |
|
[FMT]G:205 |
3 |
1 |
150 |
f |
H |
-x,-x+y,-z+2/3 |
6_555 |
10 |
5 |
5412 |
63.0 |
0.1 |
0.445 |
2 |
0 |
0 |
0.081 |
58 |
68 |
|
[FMT]D:207 |
3 |
1 |
149 |
◊ |
D |
x,y,z |
1_555 |
10 |
5 |
5414 |
62.2 |
-0.0 |
0.648 |
0 |
0 |
0 |
0.000 |
59 |
69 |
|
[1PS]D:201 |
7 |
1 |
366 |
◊ |
[EDO]B:203 |
x,y,z |
1_555 |
4 |
1 |
184 |
60.6 |
3.2 |
0.057 |
0 |
0 |
0 |
0.000 |
60 |
70 |
|
[EDO]C:207 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
10 |
4 |
5439 |
60.0 |
1.5 |
0.282 |
2 |
0 |
0 |
0.000 |
61 |
71 |
|
[FMT]C:213 |
3 |
1 |
150 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
5354 |
59.9 |
0.6 |
0.747 |
1 |
0 |
0 |
0.000 |
62 |
72 |
|
[FMT]F:203 |
3 |
1 |
150 |
◊ |
F |
x,y,z |
1_555 |
9 |
4 |
5345 |
59.7 |
0.9 |
0.740 |
2 |
0 |
0 |
0.000 |
63 |
73 |
|
[EDO]C:208 |
4 |
1 |
183 |
◊ |
F |
-x,-x+y,-z+2/3 |
6_555 |
11 |
4 |
5345 |
59.4 |
1.1 |
0.806 |
3 |
0 |
0 |
0.000 |
64 |
74 |
|
[FMT]G:205 |
3 |
1 |
150 |
◊ |
G |
x,y,z |
1_555 |
11 |
4 |
5439 |
59.4 |
-0.2 |
0.400 |
0 |
0 |
0 |
0.000 |
65 |
75 |
|
[FMT]C:210 |
3 |
1 |
149 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
5354 |
59.0 |
-0.9 |
0.326 |
0 |
0 |
0 |
0.059 |
66 |
76 |
|
[FMT]A:204 |
3 |
1 |
150 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
5301 |
58.9 |
0.6 |
0.745 |
2 |
0 |
0 |
0.000 |
67 |
77 |
|
[ACT]D:202 |
3 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
8 |
4 |
5414 |
58.5 |
-0.9 |
0.569 |
0 |
0 |
0 |
0.000 |
68 |
78 |
|
[FMT]C:212 |
3 |
1 |
148 |
◊ |
C |
x,y,z |
1_555 |
11 |
5 |
5354 |
58.3 |
0.5 |
0.740 |
1 |
0 |
0 |
0.000 |
69 |
79 |
|
[ACT]D:202 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
7 |
5 |
5301 |
57.3 |
-0.2 |
0.495 |
0 |
0 |
0 |
0.000 |
70 |
80 |
|
[1PS]B:201 |
6 |
1 |
367 |
◊ |
[EDO]C:209 |
x,y,z |
1_555 |
4 |
1 |
184 |
55.5 |
2.5 |
0.090 |
0 |
0 |
0 |
0.000 |
71 |
81 |
|
[FMT]G:207 |
3 |
1 |
150 |
◊ |
G |
x,y,z |
1_555 |
16 |
6 |
5439 |
55.0 |
-0.2 |
0.436 |
0 |
0 |
0 |
0.000 |
72 |
82 |
|
[ACT]H:201 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
11 |
2 |
5412 |
54.4 |
-0.4 |
0.649 |
0 |
0 |
0 |
0.039 |
73 |
83 |
|
[EDO]C:209 |
3 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
9 |
3 |
5354 |
53.7 |
1.4 |
0.249 |
0 |
0 |
0 |
0.000 |
74 |
84 |
|
[PEG]D:208 |
5 |
1 |
260 |
◊ |
[1PS]D:201 |
x,y,z |
1_555 |
8 |
1 |
366 |
53.4 |
3.1 |
0.016 |
0 |
0 |
0 |
0.000 |
75 |
85 |
|
[FMT]H:203 |
3 |
1 |
150 |
f |
H |
x,y,z |
1_555 |
8 |
3 |
5412 |
53.4 |
-0.1 |
0.588 |
1 |
0 |
0 |
0.055 |
76 |
86 |
|
[FMT]F:204 |
3 |
1 |
151 |
◊ |
F |
x,y,z |
1_555 |
12 |
4 |
5345 |
53.1 |
-0.2 |
0.649 |
0 |
0 |
0 |
0.000 |
77 |
87 |
|
[ACT]C:201 |
4 |
1 |
183 |
◊ |
F |
-x,-x+y,-z+2/3 |
6_555 |
14 |
6 |
5345 |
52.8 |
0.4 |
0.801 |
1 |
0 |
0 |
0.000 |
78 |
88 |
|
[1PS]F:201 |
7 |
1 |
364 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
5354 |
52.3 |
1.5 |
0.029 |
0 |
0 |
0 |
0.000 |
79 |
89 |
|
[FMT]F:206 |
3 |
1 |
149 |
f |
F |
x,y,z |
1_555 |
5 |
3 |
5345 |
52.2 |
0.4 |
0.696 |
2 |
0 |
0 |
0.023 |
80 |
90 |
|
[EDO]B:203 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
5437 |
52.1 |
1.2 |
0.749 |
0 |
0 |
0 |
0.000 |
81 |
91 |
|
[EDO]E:203 |
4 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
8 |
5 |
5439 |
52.1 |
1.3 |
0.862 |
0 |
0 |
0 |
0.000 |
82 |
92 |
|
[EDO]C:209 |
3 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
5414 |
52.0 |
1.9 |
0.305 |
0 |
0 |
0 |
0.000 |
83 |
93 |
|
[EDO]G:202 |
4 |
1 |
183 |
◊ |
G |
x,y,z |
1_555 |
10 |
3 |
5439 |
50.8 |
0.8 |
0.806 |
3 |
0 |
0 |
0.000 |
84 |
94 |
|
[FMT]B:205 |
3 |
1 |
149 |
◊ |
C |
x,y,z |
1_555 |
6 |
4 |
5354 |
50.6 |
-0.1 |
0.446 |
0 |
0 |
0 |
0.000 |
85 |
95 |
|
[1PS]E:201 |
7 |
1 |
366 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
5301 |
50.4 |
1.5 |
0.032 |
0 |
0 |
0 |
0.000 |
86 |
96 |
|
[ETE]E:207 |
5 |
1 |
427 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
5414 |
49.5 |
-0.4 |
0.635 |
0 |
0 |
0 |
0.000 |
87 |
97 |
|
[FMT]C:213 |
3 |
1 |
150 |
f |
D |
x,y,z |
1_555 |
8 |
4 |
5414 |
47.5 |
-0.7 |
0.382 |
0 |
0 |
0 |
0.000 |
88 |
98 |
|
[FMT]A:204 |
3 |
1 |
150 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
5437 |
47.4 |
-0.6 |
0.400 |
0 |
0 |
0 |
0.000 |
89 |
99 |
|
[ACT]C:203 |
4 |
1 |
184 |
◊ |
F |
-x,-x+y,-z+2/3 |
6_555 |
6 |
3 |
5345 |
47.2 |
-0.6 |
0.499 |
0 |
0 |
0 |
0.000 |
90 |
100 |
|
[FMT]B:205 |
3 |
1 |
149 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
5437 |
46.0 |
-0.3 |
0.386 |
0 |
0 |
0 |
0.000 |
91 |
101 |
|
[FMT]G:204 |
3 |
1 |
149 |
◊ |
F |
-x,-x+y,-z+2/3 |
6_555 |
8 |
3 |
5345 |
45.4 |
-0.5 |
0.365 |
0 |
0 |
0 |
0.000 |
92 |
102 |
|
[FMT]G:204 |
2 |
1 |
149 |
f |
G |
-x,-x+y,-z+2/3 |
6_555 |
8 |
3 |
5439 |
45.3 |
-0.2 |
0.614 |
1 |
0 |
0 |
0.087 |
93 |
103 |
|
[FMT]F:204 |
3 |
1 |
151 |
f |
G |
-x,-x+y,-z+2/3 |
6_555 |
9 |
4 |
5439 |
44.4 |
-0.2 |
0.419 |
2 |
0 |
0 |
0.143 |
94 |
104 |
|
[1PS]B:201 |
6 |
1 |
367 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
5354 |
44.4 |
0.4 |
0.028 |
0 |
0 |
0 |
0.000 |
105 |
|
[1PS]D:201 |
5 |
1 |
366 |
◊ |
A |
x,y,z |
1_555 |
10 |
5 |
5301 |
42.3 |
0.4 |
0.056 |
0 |
0 |
0 |
0.000 |
Average: |
43.3 |
0.4 |
0.042 |
0 |
0 |
0 |
0.000 |
95 |
106 |
|
[EDO]B:203 |
2 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
7 |
2 |
5301 |
43.7 |
0.8 |
0.458 |
1 |
0 |
0 |
0.000 |
96 |
107 |
|
B |
4 |
4 |
5437 |
◊ |
D |
x-y,-y+1,-z+1/3 |
5_565 |
3 |
3 |
5414 |
42.3 |
0.3 |
0.759 |
0 |
0 |
0 |
0.000 |
97 |
108 |
|
[1PS]F:201 |
6 |
1 |
364 |
◊ |
[EDO]C:206 |
x,y,z |
1_555 |
4 |
1 |
185 |
41.4 |
1.9 |
0.030 |
0 |
0 |
0 |
0.000 |
98 |
109 |
|
[FMT]F:203 |
3 |
1 |
150 |
f |
H |
x,y,z |
1_555 |
7 |
3 |
5412 |
41.1 |
-0.1 |
0.397 |
0 |
0 |
0 |
0.011 |
99 |
110 |
|
F |
3 |
2 |
5345 |
◊ |
F |
-x,-x+y,-z+2/3 |
6_555 |
3 |
2 |
5345 |
39.7 |
-0.5 |
0.324 |
0 |
0 |
0 |
0.000 |
100 |
111 |
|
[GOL]F:208 |
4 |
1 |
219 |
f |
B |
x,y,z |
1_555 |
9 |
2 |
5437 |
39.6 |
-0.7 |
0.476 |
0 |
0 |
0 |
0.000 |
101 |
112 |
|
[PEG]D:208 |
5 |
1 |
260 |
f |
[EDO]D:203 |
x,y,z |
1_555 |
4 |
1 |
184 |
38.8 |
2.2 |
0.343 |
0 |
0 |
0 |
0.000 |
102 |
113 |
|
[ETE]E:207 |
5 |
1 |
427 |
f |
[EDO]E:203 |
x,y,z |
1_555 |
3 |
1 |
184 |
38.4 |
0.6 |
0.795 |
0 |
0 |
0 |
0.000 |
103 |
114 |
|
[ACT]C:204 |
3 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
5414 |
35.2 |
-0.1 |
0.548 |
0 |
0 |
0 |
0.000 |
104 |
115 |
|
[FMT]G:204 |
3 |
1 |
149 |
◊ |
G |
x,y,z |
1_555 |
3 |
2 |
5439 |
34.0 |
0.5 |
0.743 |
2 |
0 |
0 |
0.000 |
105 |
116 |
|
[EDO]C:206 |
2 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
8 |
3 |
5439 |
33.7 |
0.4 |
0.789 |
0 |
0 |
0 |
0.000 |
106 |
117 |
|
[FMT]F:204 |
2 |
1 |
151 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
5412 |
33.2 |
-0.6 |
0.428 |
0 |
0 |
0 |
0.000 |
107 |
118 |
|
[ETE]E:207 |
4 |
1 |
427 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
5301 |
32.6 |
-0.3 |
0.573 |
0 |
0 |
0 |
0.000 |
108 |
119 |
|
D |
3 |
2 |
5414 |
f |
[FMT]C:212 |
-y+1,x-y+1,z-1/3 |
2_664 |
3 |
1 |
148 |
31.4 |
-0.3 |
0.389 |
0 |
0 |
0 |
0.000 |
109 |
120 |
|
[1PS]E:201 |
2 |
1 |
366 |
◊ |
[FMT]A:203 |
x,y,z |
1_555 |
3 |
1 |
151 |
31.0 |
1.3 |
0.483 |
0 |
0 |
0 |
0.000 |
110 |
121 |
|
[FMT]F:206 |
2 |
1 |
149 |
◊ |
C |
-x,-x+y,-z+2/3 |
6_555 |
8 |
2 |
5354 |
30.2 |
0.0 |
0.578 |
0 |
0 |
0 |
0.000 |
111 |
122 |
|
[PEG]H:204 |
2 |
1 |
259 |
f |
[FMT]H:203 |
x,y,z |
1_555 |
3 |
1 |
150 |
29.9 |
0.8 |
0.448 |
2 |
0 |
0 |
0.007 |
112 |
123 |
|
[ETE]E:207 |
2 |
1 |
427 |
◊ |
[1PS]E:201 |
x,y,z |
1_555 |
3 |
1 |
366 |
29.4 |
1.1 |
0.254 |
0 |
0 |
0 |
0.000 |
113 |
124 |
|
[EDO]F:202 |
3 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
5354 |
28.6 |
0.7 |
0.619 |
0 |
0 |
0 |
0.000 |
114 |
125 |
|
[1PS]F:201 |
3 |
1 |
364 |
◊ |
[FMT]C:211 |
x,y,z |
1_555 |
3 |
1 |
149 |
28.2 |
1.2 |
0.243 |
0 |
0 |
0 |
0.000 |
115 |
126 |
|
[FMT]E:205 |
2 |
1 |
150 |
◊ |
G |
x,y,z |
1_555 |
3 |
2 |
5439 |
28.0 |
-0.3 |
0.373 |
0 |
0 |
0 |
0.000 |
116 |
127 |
|
[1PS]F:201 |
3 |
1 |
364 |
◊ |
[FMT]H:203 |
x,y,z |
1_555 |
2 |
1 |
150 |
26.6 |
0.6 |
0.169 |
0 |
0 |
0 |
0.000 |
117 |
128 |
|
[1PS]F:201 |
2 |
1 |
364 |
◊ |
[EDO]F:202 |
x,y,z |
1_555 |
1 |
1 |
184 |
26.5 |
1.1 |
0.407 |
0 |
0 |
0 |
0.000 |
118 |
129 |
|
[1PS]B:201 |
3 |
1 |
367 |
f |
D |
x,y,z |
1_555 |
2 |
1 |
5414 |
26.4 |
-0.1 |
0.056 |
0 |
0 |
0 |
0.000 |
119 |
130 |
|
[FMT]E:204 |
2 |
1 |
150 |
◊ |
G |
x,y,z |
1_555 |
3 |
2 |
5439 |
26.2 |
-0.3 |
0.399 |
0 |
0 |
0 |
0.000 |
120 |
131 |
|
[FMT]G:207 |
3 |
1 |
150 |
f |
C |
x,y,z |
1_555 |
3 |
1 |
5354 |
26.1 |
0.2 |
0.674 |
1 |
0 |
0 |
0.015 |
121 |
132 |
|
[FMT]F:205 |
2 |
1 |
149 |
◊ |
[ACT]C:203 |
-x,-x+y,-z+2/3 |
6_555 |
1 |
1 |
184 |
26.0 |
-0.1 |
0.527 |
0 |
0 |
0 |
0.000 |
122 |
133 |
|
[FMT]H:203 |
2 |
1 |
150 |
f |
[ACT]H:201 |
x,y,z |
1_555 |
1 |
1 |
184 |
25.7 |
-0.4 |
0.527 |
0 |
0 |
0 |
0.048 |
123 |
134 |
|
[1PS]D:201 |
3 |
1 |
366 |
f |
B |
x,y,z |
1_555 |
2 |
1 |
5437 |
25.5 |
-0.1 |
0.060 |
0 |
0 |
0 |
0.000 |
124 |
135 |
|
[FMT]F:206 |
3 |
1 |
149 |
◊ |
[EDO]C:208 |
-x,-x+y,-z+2/3 |
6_555 |
2 |
1 |
183 |
25.2 |
1.0 |
0.593 |
0 |
0 |
0 |
0.000 |
125 |
136 |
|
H |
4 |
2 |
5412 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
5439 |
24.4 |
0.5 |
0.872 |
0 |
0 |
0 |
0.000 |
126 |
137 |
|
[ETE]E:207 |
3 |
1 |
427 |
f |
[FMT]E:204 |
x,y,z |
1_555 |
3 |
1 |
150 |
24.0 |
0.0 |
0.408 |
0 |
0 |
0 |
0.000 |
127 |
138 |
|
[FMT]A:203 |
3 |
1 |
151 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
5321 |
21.7 |
-0.1 |
0.393 |
0 |
0 |
0 |
0.000 |
128 |
139 |
|
[FMT]F:206 |
3 |
1 |
149 |
◊ |
[ACT]C:203 |
-x,-x+y,-z+2/3 |
6_555 |
3 |
1 |
184 |
21.7 |
0.1 |
0.422 |
0 |
0 |
0 |
0.000 |
129 |
140 |
|
[FMT]F:207 |
2 |
1 |
151 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
5412 |
21.4 |
-0.1 |
0.425 |
0 |
0 |
0 |
0.000 |
130 |
141 |
|
[FMT]C:211 |
3 |
1 |
149 |
◊ |
F |
x,y,z |
1_555 |
4 |
1 |
5345 |
20.2 |
-0.1 |
0.387 |
0 |
0 |
0 |
0.000 |
131 |
142 |
|
[FMT]G:207 |
3 |
1 |
150 |
◊ |
[EDO]C:207 |
x,y,z |
1_555 |
3 |
1 |
184 |
20.0 |
0.6 |
0.509 |
0 |
0 |
0 |
0.000 |
132 |
143 |
|
[EDO]C:208 |
2 |
1 |
183 |
f |
[ACT]C:203 |
x,y,z |
1_555 |
2 |
1 |
184 |
20.0 |
0.8 |
0.866 |
0 |
0 |
0 |
0.000 |
133 |
144 |
|
[FMT]G:207 |
2 |
1 |
150 |
◊ |
[FMT]G:206 |
x,y,z |
1_555 |
2 |
1 |
150 |
19.2 |
0.3 |
0.556 |
0 |
0 |
0 |
0.000 |
134 |
145 |
|
[EDO]C:206 |
3 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
5345 |
18.9 |
0.6 |
0.902 |
0 |
0 |
0 |
0.000 |
135 |
146 |
|
G |
1 |
1 |
5439 |
◊ |
G |
-x,-x+y,-z+2/3 |
6_555 |
1 |
1 |
5439 |
18.7 |
0.4 |
0.905 |
0 |
0 |
0 |
0.000 |
136 |
147 |
|
[FMT]G:207 |
2 |
1 |
150 |
◊ |
F |
-x,-x+y,-z+2/3 |
6_555 |
1 |
1 |
5345 |
16.0 |
-0.2 |
0.271 |
0 |
0 |
0 |
0.000 |
137 |
148 |
|
[ACT]G:201 |
1 |
1 |
183 |
◊ |
H |
x,y,z |
1_555 |
2 |
2 |
5412 |
14.7 |
0.0 |
0.656 |
0 |
0 |
0 |
0.000 |
138 |
149 |
|
[FMT]G:207 |
2 |
1 |
150 |
f |
[EDO]G:202 |
x,y,z |
1_555 |
2 |
1 |
183 |
10.3 |
0.2 |
0.745 |
0 |
0 |
0 |
0.000 |
139 |
150 |
|
[1PS]E:201 |
1 |
1 |
366 |
f |
H |
x,y,z |
1_555 |
4 |
1 |
5412 |
9.8 |
-0.0 |
0.278 |
0 |
0 |
0 |
0.005 |
140 |
151 |
|
[FMT]F:204 |
1 |
1 |
151 |
◊ |
[EDO]G:202 |
-x,-x+y,-z+2/3 |
6_555 |
1 |
1 |
183 |
8.8 |
0.2 |
0.577 |
0 |
0 |
0 |
0.000 |
141 |
152 |
|
[FMT]C:211 |
1 |
1 |
149 |
◊ |
[EDO]F:202 |
x,y,z |
1_555 |
2 |
1 |
184 |
8.0 |
0.3 |
0.577 |
0 |
0 |
0 |
0.000 |
142 |
153 |
|
[1PS]F:201 |
1 |
1 |
364 |
f |
G |
x,y,z |
1_555 |
4 |
1 |
5439 |
7.8 |
-0.0 |
0.285 |
0 |
0 |
0 |
0.004 |
143 |
154 |
|
[ETE]E:207 |
1 |
1 |
427 |
◊ |
[FMT]A:203 |
x,y,z |
1_555 |
2 |
1 |
151 |
7.0 |
0.2 |
0.598 |
0 |
0 |
0 |
0.000 |
144 |
155 |
|
[FMT]F:203 |
2 |
1 |
150 |
f |
[EDO]F:202 |
x,y,z |
1_555 |
1 |
1 |
184 |
6.5 |
0.1 |
0.745 |
0 |
0 |
0 |
0.000 |
145 |
156 |
|
[PEG]H:204 |
1 |
1 |
259 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
5439 |
5.7 |
0.3 |
0.458 |
0 |
0 |
0 |
0.000 |
146 |
157 |
|
[FMT]G:205 |
2 |
1 |
150 |
◊ |
F |
-x,-x+y,-z+2/3 |
6_555 |
1 |
1 |
5345 |
5.0 |
0.1 |
0.658 |
0 |
0 |
0 |
0.000 |
147 |
158 |
|
[FMT]G:204 |
1 |
1 |
149 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
5345 |
4.3 |
0.1 |
0.502 |
0 |
0 |
0 |
0.000 |
148 |
159 |
|
[FMT]F:205 |
1 |
1 |
149 |
◊ |
C |
-x,-x+y,-z+2/3 |
6_555 |
1 |
1 |
5354 |
4.3 |
-0.0 |
0.503 |
0 |
0 |
0 |
0.000 |
149 |
160 |
|
[FMT]G:204 |
1 |
1 |
149 |
◊ |
[FMT]G:204 |
-x,-x+y,-z+2/3 |
6_555 |
1 |
1 |
149 |
3.9 |
0.1 |
0.333 |
0 |
0 |
0 |
0.000 |
150 |
161 |
|
[1PS]E:201 |
1 |
1 |
366 |
◊ |
[FMT]E:205 |
x,y,z |
1_555 |
1 |
1 |
150 |
3.8 |
-0.0 |
0.226 |
0 |
0 |
0 |
0.000 |
151 |
162 |
|
[PEG]H:204 |
1 |
1 |
259 |
f |
[ACT]H:201 |
x,y,z |
1_555 |
1 |
1 |
184 |
2.5 |
-0.0 |
0.378 |
0 |
0 |
0 |
0.000 |
152 |
163 |
|
[FMT]C:212 |
1 |
1 |
148 |
◊ |
[ACT]C:203 |
x,y,z |
1_555 |
1 |
1 |
184 |
2.2 |
-0.0 |
0.408 |
0 |
0 |
0 |
0.000 |
153 |
164 |
|
[EDO]B:203 |
1 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
1 |
1 |
5414 |
1.9 |
0.0 |
0.645 |
0 |
0 |
0 |
0.000 |
154 |
165 |
|
[FMT]G:206 |
1 |
1 |
150 |
f |
[EDO]C:207 |
x,y,z |
1_555 |
1 |
1 |
184 |
1.2 |
0.1 |
0.577 |
0 |
0 |
0 |
0.000 |
155 |
166 |
|
[FMT]F:207 |
1 |
1 |
151 |
◊ |
[FMT]F:203 |
x,y,z |
1_555 |
1 |
1 |
150 |
1.0 |
0.0 |
0.333 |
0 |
0 |
0 |
0.000 |
156 |
167 |
|
[ETE]E:207 |
1 |
1 |
427 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
5439 |
0.8 |
-0.0 |
0.510 |
0 |
0 |
0 |
0.000 |
157 |
168 |
|
[EDO]C:209 |
1 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
5437 |
0.7 |
0.0 |
0.816 |
0 |
0 |
0 |
0.000 |
158 |
169 |
|
[FMT]H:203 |
1 |
1 |
150 |
f |
[EDO]C:206 |
x,y,z |
1_555 |
1 |
1 |
185 |
0.7 |
0.0 |
0.577 |
0 |
0 |
0 |
0.000 |
|