| ## |
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 |
|
I |
105 |
33 |
9134 |
◊ |
G |
x,y,z |
1_555 |
104 |
28 |
9049 |
1034.6 |
-8.4 |
0.337 |
20 |
2 |
0 |
1.000 |
2 |
|
C |
105 |
30 |
9133 |
◊ |
B |
x,y,z |
1_555 |
104 |
31 |
9009 |
1030.6 |
-6.2 |
0.425 |
21 |
2 |
0 |
1.000 |
3 |
|
E |
107 |
29 |
9112 |
◊ |
D |
x,y,z |
1_555 |
104 |
29 |
9085 |
1024.0 |
-9.0 |
0.291 |
19 |
2 |
0 |
1.000 |
4 |
|
F |
104 |
31 |
8848 |
◊ |
D |
x,y,z |
1_555 |
105 |
30 |
9085 |
1020.7 |
-8.6 |
0.374 |
22 |
0 |
0 |
1.000 |
5 |
|
C |
102 |
30 |
9133 |
◊ |
A |
x,y,z |
1_555 |
106 |
30 |
9096 |
1019.3 |
-6.9 |
0.421 |
20 |
2 |
0 |
1.000 |
6 |
|
H |
106 |
29 |
8864 |
◊ |
G |
x,y,z |
1_555 |
98 |
32 |
9049 |
1016.3 |
-8.5 |
0.396 |
20 |
2 |
0 |
1.000 |
7 |
|
K |
98 |
27 |
8702 |
◊ |
J |
x,y,z |
1_555 |
99 |
30 |
8789 |
1010.0 |
-8.4 |
0.575 |
20 |
2 |
0 |
1.000 |
8 |
|
B |
105 |
29 |
9009 |
◊ |
A |
x,y,z |
1_555 |
101 |
31 |
9096 |
1005.9 |
-9.6 |
0.322 |
20 |
2 |
0 |
1.000 |
9 |
|
I |
97 |
27 |
9134 |
◊ |
H |
x,y,z |
1_555 |
99 |
31 |
8864 |
995.6 |
-9.3 |
0.325 |
20 |
2 |
0 |
1.000 |
10 |
|
L |
103 |
31 |
8852 |
◊ |
J |
x,y,z |
1_555 |
100 |
28 |
8789 |
994.9 |
-8.5 |
0.500 |
20 |
2 |
0 |
1.000 |
11 |
|
F |
102 |
28 |
8848 |
◊ |
E |
x,y,z |
1_555 |
96 |
30 |
9112 |
990.4 |
-8.9 |
0.257 |
19 |
0 |
0 |
1.000 |
12 |
|
L |
99 |
26 |
8852 |
◊ |
K |
x,y,z |
1_555 |
97 |
33 |
8702 |
979.0 |
-8.8 |
0.570 |
21 |
0 |
0 |
1.000 |
| Average: |
1010.1 |
-8.4 |
0.400 |
20 |
2 |
0 |
1.000 |
| 2 |
13 |
|
E |
46 |
18 |
9112 |
◊ |
C |
x-1/2,y-1/2,z |
3_445 |
53 |
19 |
9133 |
491.3 |
-0.1 |
0.656 |
3 |
0 |
0 |
0.000 |
| 3 |
14 |
|
H |
46 |
16 |
8864 |
◊ |
H |
-x+1,y,-z+2 |
2_657 |
46 |
16 |
8864 |
377.4 |
-2.7 |
0.586 |
4 |
0 |
0 |
0.000 |
| 4 |
15 |
|
D |
30 |
11 |
9085 |
◊ |
L |
-x+1/2,y-1/2,-z+1 |
4_546 |
37 |
14 |
8852 |
362.6 |
-3.2 |
0.439 |
7 |
0 |
0 |
0.000 |
16 |
|
F |
40 |
13 |
8848 |
◊ |
A |
x,y,z |
1_555 |
33 |
11 |
9096 |
354.7 |
-1.2 |
0.595 |
6 |
1 |
0 |
0.000 |
| Average: |
358.6 |
-2.2 |
0.517 |
7 |
1 |
0 |
0.000 |
| 5 |
17 |
|
I |
39 |
13 |
9134 |
◊ |
A |
x,y,z |
1_555 |
38 |
13 |
9096 |
356.5 |
-2.5 |
0.437 |
4 |
0 |
0 |
0.000 |
| 6 |
18 |
|
H |
35 |
15 |
8864 |
◊ |
E |
-x,y,-z+1 |
2_556 |
41 |
15 |
9112 |
330.4 |
-1.4 |
0.590 |
4 |
0 |
0 |
0.000 |
| 7 |
19 |
|
G |
32 |
11 |
9049 |
◊ |
A |
-x+1,y,-z+1 |
2_656 |
31 |
9 |
9096 |
247.8 |
-1.7 |
0.517 |
3 |
0 |
0 |
0.000 |
| 8 |
20 |
|
I |
26 |
8 |
9134 |
◊ |
E |
-x,y,-z+1 |
2_556 |
29 |
11 |
9112 |
238.4 |
0.5 |
0.668 |
5 |
0 |
0 |
0.000 |
| 9 |
21 |
|
D |
21 |
9 |
9085 |
◊ |
J |
-x+1/2,y-1/2,-z+1 |
4_546 |
19 |
7 |
8789 |
226.5 |
-1.8 |
0.427 |
0 |
0 |
0 |
0.000 |
| 10 |
22 |
|
J |
22 |
9 |
8789 |
◊ |
B |
x,y,z |
1_555 |
26 |
11 |
9009 |
202.2 |
-3.4 |
0.270 |
1 |
0 |
0 |
0.000 |
| 11 |
23 |
|
D |
19 |
7 |
9085 |
◊ |
A |
x,y,z |
1_555 |
22 |
10 |
9096 |
195.2 |
-1.2 |
0.505 |
0 |
0 |
0 |
0.000 |
| 12 |
24 |
|
K |
21 |
10 |
8702 |
◊ |
F |
-x,y,-z+1 |
2_556 |
20 |
9 |
8848 |
163.6 |
-2.7 |
0.379 |
0 |
0 |
0 |
0.000 |
| 13 |
25 |
|
G |
15 |
7 |
9049 |
◊ |
G |
-x+1,y,-z+2 |
2_657 |
15 |
7 |
9049 |
156.3 |
0.2 |
0.682 |
2 |
0 |
0 |
0.000 |
| 14 |
26 |
|
[PGE]C:406 |
10 |
1 |
324 |
f |
C |
x,y,z |
1_555 |
27 |
9 |
9133 |
150.8 |
2.5 |
0.185 |
4 |
0 |
0 |
0.000 |
| 15 |
27 |
|
C |
13 |
5 |
9133 |
◊ |
K |
x,y,z-1 |
1_554 |
15 |
5 |
8702 |
142.0 |
-1.4 |
0.456 |
2 |
0 |
0 |
0.000 |
| 16 |
28 |
|
[GOL]C:402 |
6 |
1 |
217 |
f |
C |
x,y,z |
1_555 |
24 |
10 |
9133 |
139.0 |
-1.1 |
0.442 |
4 |
0 |
0 |
1.000 |
| 17 |
29 |
|
[GOL]I:402 |
6 |
1 |
220 |
f |
I |
x,y,z |
1_555 |
20 |
8 |
9134 |
138.3 |
-0.9 |
0.540 |
4 |
0 |
0 |
0.076 |
30 |
|
[GOL]A:402 |
6 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
19 |
9 |
9096 |
136.0 |
-1.1 |
0.475 |
3 |
0 |
0 |
0.076 |
| Average: |
137.2 |
-1.0 |
0.507 |
4 |
0 |
0 |
0.076 |
| 18 |
31 |
|
C |
13 |
6 |
9133 |
◊ |
B |
-x+1,y,-z+1 |
2_656 |
14 |
4 |
9009 |
137.3 |
-2.2 |
0.245 |
0 |
0 |
0 |
0.000 |
32 |
|
E |
11 |
5 |
9112 |
◊ |
D |
-x,y,-z+1 |
2_556 |
15 |
4 |
9085 |
123.9 |
-1.8 |
0.233 |
0 |
0 |
0 |
0.000 |
| Average: |
130.6 |
-2.0 |
0.239 |
0 |
0 |
0 |
0.000 |
| 19 |
33 |
|
[GOL]J:402 |
6 |
1 |
219 |
f |
J |
x,y,z |
1_555 |
23 |
9 |
8789 |
135.3 |
-0.9 |
0.518 |
2 |
0 |
0 |
0.047 |
| 20 |
34 |
|
I |
14 |
5 |
9134 |
◊ |
D |
x,y,z |
1_555 |
11 |
6 |
9085 |
132.0 |
-2.5 |
0.197 |
0 |
0 |
0 |
0.000 |
| 21 |
35 |
|
J |
15 |
5 |
8789 |
◊ |
I |
x,y,z |
1_555 |
14 |
3 |
9134 |
131.8 |
-0.8 |
0.552 |
3 |
0 |
0 |
0.000 |
36 |
|
K |
12 |
3 |
8702 |
◊ |
H |
x,y,z |
1_555 |
14 |
4 |
8864 |
113.3 |
-0.5 |
0.642 |
3 |
0 |
0 |
0.000 |
| Average: |
122.5 |
-0.7 |
0.597 |
3 |
0 |
0 |
0.000 |
| 22 |
37 |
|
[EDO]A:411 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
9096 |
117.0 |
3.0 |
0.437 |
1 |
0 |
0 |
0.000 |
| 23 |
38 |
|
[EDO]D:404 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
18 |
7 |
9085 |
111.6 |
2.8 |
0.432 |
0 |
0 |
0 |
0.000 |
| 24 |
39 |
|
[PGE]E:408 |
7 |
1 |
254 |
◊ |
C |
x-1/2,y-1/2,z |
3_445 |
17 |
6 |
9133 |
110.9 |
2.5 |
0.373 |
2 |
0 |
0 |
0.000 |
| 25 |
40 |
|
[NO3]B:402 |
4 |
1 |
162 |
f |
B |
x,y,z |
1_555 |
24 |
10 |
9009 |
110.6 |
1.2 |
0.745 |
1 |
0 |
0 |
0.000 |
| 26 |
41 |
|
[PGE]E:408 |
7 |
1 |
254 |
f |
E |
x,y,z |
1_555 |
18 |
6 |
9112 |
110.3 |
2.5 |
0.364 |
2 |
0 |
0 |
0.000 |
| 27 |
42 |
|
H |
11 |
5 |
8864 |
◊ |
F |
-x,y,-z+1 |
2_556 |
9 |
3 |
8848 |
109.5 |
0.4 |
0.682 |
1 |
0 |
0 |
0.000 |
43 |
|
G |
10 |
3 |
9049 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
9096 |
80.0 |
-0.6 |
0.522 |
1 |
0 |
0 |
0.000 |
| Average: |
94.8 |
-0.1 |
0.602 |
1 |
0 |
0 |
0.000 |
| 28 |
44 |
|
[EDO]G:403 |
4 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
18 |
8 |
9049 |
108.2 |
3.9 |
0.695 |
4 |
0 |
0 |
0.000 |
| 29 |
45 |
|
[PGE]D:407 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
15 |
9 |
9085 |
107.3 |
3.4 |
0.502 |
2 |
0 |
0 |
0.000 |
| 30 |
46 |
|
L |
11 |
5 |
8852 |
◊ |
C |
-x+1,y,-z+1 |
2_656 |
12 |
5 |
9133 |
106.3 |
-1.1 |
0.449 |
0 |
0 |
0 |
0.000 |
| 31 |
47 |
|
[EDO]E:404 |
4 |
1 |
187 |
◊ |
E |
x,y,z |
1_555 |
14 |
8 |
9112 |
105.7 |
3.3 |
0.473 |
4 |
0 |
0 |
0.000 |
| 32 |
48 |
|
[EDO]B:406 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
20 |
11 |
9009 |
105.6 |
3.0 |
0.493 |
1 |
0 |
0 |
0.000 |
| 33 |
49 |
|
[EDO]A:410 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
21 |
8 |
9096 |
100.4 |
2.8 |
0.455 |
3 |
0 |
0 |
0.000 |
| 34 |
50 |
|
[EDO]E:407 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
15 |
6 |
9112 |
98.3 |
3.3 |
0.526 |
2 |
0 |
0 |
0.000 |
| 35 |
51 |
|
[GOL]H:401 |
5 |
1 |
219 |
f |
H |
x,y,z |
1_555 |
17 |
4 |
8864 |
97.4 |
-0.6 |
0.528 |
3 |
0 |
0 |
0.033 |
| 36 |
52 |
|
[GOL]B:401 |
6 |
1 |
219 |
f |
B |
x,y,z |
1_555 |
17 |
4 |
9009 |
96.9 |
-0.7 |
0.509 |
2 |
0 |
0 |
1.000 |
53 |
|
[GOL]C:401 |
6 |
1 |
219 |
f |
C |
x,y,z |
1_555 |
17 |
4 |
9133 |
96.2 |
-0.8 |
0.493 |
2 |
0 |
0 |
1.000 |
54 |
|
[GOL]L:401 |
6 |
1 |
219 |
f |
L |
x,y,z |
1_555 |
17 |
4 |
8852 |
95.1 |
-0.7 |
0.536 |
2 |
0 |
0 |
1.000 |
55 |
|
[GOL]J:401 |
6 |
1 |
221 |
f |
J |
x,y,z |
1_555 |
17 |
4 |
8789 |
94.4 |
-0.7 |
0.528 |
3 |
0 |
0 |
1.000 |
56 |
|
[GOL]A:401 |
6 |
1 |
219 |
f |
A |
x,y,z |
1_555 |
16 |
4 |
9096 |
93.3 |
-0.5 |
0.532 |
3 |
0 |
0 |
1.000 |
| Average: |
95.2 |
-0.7 |
0.520 |
2 |
0 |
0 |
1.000 |
| 37 |
57 |
|
J |
10 |
5 |
8789 |
◊ |
F |
x,y,z |
1_555 |
12 |
4 |
8848 |
96.8 |
0.8 |
0.768 |
2 |
0 |
0 |
0.000 |
| 38 |
58 |
|
[GOL]E:401 |
6 |
1 |
218 |
f |
E |
x,y,z |
1_555 |
17 |
4 |
9112 |
95.5 |
-0.6 |
0.494 |
3 |
0 |
0 |
0.100 |
59 |
|
[GOL]I:401 |
6 |
1 |
218 |
f |
I |
x,y,z |
1_555 |
17 |
4 |
9134 |
95.4 |
-0.3 |
0.580 |
4 |
0 |
0 |
0.100 |
60 |
|
[GOL]G:401 |
6 |
1 |
218 |
f |
G |
x,y,z |
1_555 |
16 |
4 |
9049 |
94.9 |
-0.5 |
0.512 |
3 |
0 |
0 |
0.100 |
61 |
|
[GOL]F:401 |
6 |
1 |
218 |
f |
F |
x,y,z |
1_555 |
16 |
4 |
8848 |
93.2 |
-0.6 |
0.528 |
3 |
0 |
0 |
0.100 |
| Average: |
94.7 |
-0.5 |
0.528 |
3 |
0 |
0 |
0.100 |
| 39 |
62 |
|
[EDO]A:405 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
16 |
9 |
9096 |
95.1 |
2.7 |
0.463 |
2 |
0 |
0 |
0.000 |
| 40 |
63 |
|
[GOL]D:401 |
6 |
1 |
219 |
f |
D |
x,y,z |
1_555 |
17 |
4 |
9085 |
95.1 |
-0.4 |
0.531 |
3 |
0 |
0 |
0.036 |
| 41 |
64 |
|
[GOL]K:401 |
5 |
1 |
219 |
f |
K |
x,y,z |
1_555 |
15 |
4 |
8702 |
94.2 |
-0.5 |
0.560 |
3 |
0 |
0 |
0.100 |
| 42 |
65 |
|
[EDO]C:403 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
17 |
6 |
9133 |
94.2 |
1.8 |
0.262 |
3 |
0 |
0 |
0.000 |
| 43 |
66 |
|
[EDO]A:407 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
16 |
5 |
9096 |
93.7 |
2.4 |
0.296 |
2 |
0 |
0 |
0.000 |
| 44 |
67 |
|
[PGE]A:412 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
9096 |
92.7 |
2.2 |
0.440 |
0 |
0 |
0 |
0.000 |
| 45 |
68 |
|
[EDO]I:405 |
4 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
16 |
6 |
9134 |
92.0 |
2.2 |
0.427 |
2 |
0 |
0 |
0.000 |
| 46 |
69 |
|
[EDO]H:404 |
4 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
14 |
6 |
8864 |
90.3 |
2.2 |
0.284 |
1 |
0 |
0 |
0.000 |
| 47 |
70 |
|
[EDO]C:405 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
15 |
6 |
9133 |
87.7 |
2.3 |
0.263 |
0 |
0 |
0 |
0.000 |
| 48 |
71 |
|
[GOL]I:403 |
5 |
1 |
218 |
f |
I |
x,y,z |
1_555 |
14 |
6 |
9134 |
86.5 |
-0.3 |
0.545 |
0 |
0 |
0 |
0.008 |
| 49 |
72 |
|
[EDO]A:406 |
4 |
1 |
188 |
f |
G |
-x+1,y,-z+1 |
2_656 |
11 |
4 |
9049 |
84.9 |
1.8 |
0.221 |
2 |
0 |
0 |
0.000 |
| 50 |
73 |
|
[PGE]L:402 |
7 |
1 |
260 |
◊ |
B |
x,y,z |
1_555 |
10 |
3 |
9009 |
83.0 |
0.9 |
0.148 |
0 |
0 |
0 |
0.000 |
| 51 |
74 |
|
[EDO]E:405 |
4 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
9112 |
82.7 |
2.4 |
0.305 |
3 |
0 |
0 |
0.000 |
| 52 |
75 |
|
[EDO]H:405 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
16 |
6 |
8864 |
82.6 |
1.8 |
0.278 |
3 |
0 |
0 |
0.000 |
| 53 |
76 |
|
[EDO]I:404 |
4 |
1 |
183 |
◊ |
I |
x,y,z |
1_555 |
10 |
3 |
9134 |
82.3 |
3.1 |
0.327 |
2 |
0 |
0 |
0.000 |
| 54 |
77 |
|
[EDO]D:403 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
6 |
9085 |
80.3 |
1.7 |
0.233 |
0 |
0 |
0 |
0.000 |
| 55 |
78 |
|
[EDO]B:404 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
9009 |
79.1 |
1.9 |
0.218 |
0 |
0 |
0 |
0.000 |
| 56 |
79 |
|
[EDO]F:402 |
4 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
10 |
5 |
8848 |
78.2 |
2.2 |
0.903 |
2 |
0 |
0 |
0.000 |
| 57 |
80 |
|
[EDO]H:406 |
4 |
1 |
183 |
f |
H |
x,y,z |
1_555 |
12 |
6 |
8864 |
76.2 |
2.3 |
0.932 |
5 |
0 |
0 |
0.000 |
| 58 |
81 |
|
[NO3]E:402 |
4 |
1 |
160 |
f |
E |
x,y,z |
1_555 |
10 |
6 |
9112 |
76.1 |
1.4 |
0.501 |
6 |
0 |
0 |
0.026 |
| 59 |
82 |
|
[EDO]C:404 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
15 |
7 |
9133 |
75.9 |
2.0 |
0.281 |
1 |
0 |
0 |
0.000 |
| 60 |
83 |
|
E |
12 |
3 |
9112 |
◊ |
B |
-x+1/2,y-1/2,-z+1 |
4_546 |
8 |
3 |
9009 |
73.9 |
-1.0 |
0.395 |
0 |
0 |
0 |
0.000 |
84 |
|
D |
9 |
3 |
9085 |
◊ |
C |
-x+1/2,y-1/2,-z+1 |
4_546 |
13 |
3 |
9133 |
68.4 |
-1.0 |
0.430 |
0 |
0 |
0 |
0.000 |
| Average: |
71.2 |
-1.0 |
0.413 |
0 |
0 |
0 |
0.000 |
| 61 |
85 |
|
[EDO]A:409 |
3 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
9096 |
71.8 |
1.0 |
0.215 |
0 |
0 |
0 |
0.000 |
| 62 |
86 |
|
[PGE]L:402 |
7 |
1 |
260 |
f |
C |
-x+1,y,-z+1 |
2_656 |
8 |
3 |
9133 |
71.5 |
0.9 |
0.173 |
1 |
0 |
0 |
0.000 |
| 63 |
87 |
|
[EDO]A:406 |
4 |
1 |
188 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
9096 |
71.4 |
1.3 |
0.618 |
0 |
0 |
0 |
0.000 |
| 64 |
88 |
|
[NO3]E:403 |
4 |
1 |
161 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
9112 |
71.3 |
1.4 |
0.515 |
4 |
0 |
0 |
0.008 |
| 65 |
89 |
|
[NO3]A:403 |
4 |
1 |
161 |
◊ |
A |
x,y,z |
1_555 |
10 |
5 |
9096 |
70.9 |
1.0 |
0.479 |
1 |
0 |
0 |
0.000 |
| 66 |
90 |
|
[GOL]G:402 |
5 |
1 |
217 |
f |
G |
x,y,z |
1_555 |
10 |
4 |
9049 |
70.4 |
-0.1 |
0.604 |
2 |
0 |
0 |
0.017 |
| 67 |
91 |
|
[EDO]D:405 |
4 |
1 |
185 |
◊ |
C |
-x+1/2,y-1/2,-z+1 |
4_546 |
15 |
7 |
9133 |
69.6 |
1.7 |
0.742 |
0 |
0 |
0 |
0.000 |
| 68 |
92 |
|
[GOL]C:401 |
5 |
1 |
219 |
◊ |
B |
x,y,z |
1_555 |
10 |
2 |
9009 |
69.6 |
-0.3 |
0.521 |
2 |
0 |
0 |
0.122 |
93 |
|
[GOL]A:401 |
5 |
1 |
219 |
◊ |
C |
x,y,z |
1_555 |
11 |
3 |
9133 |
68.9 |
-0.6 |
0.471 |
2 |
0 |
0 |
0.122 |
94 |
|
[GOL]B:401 |
5 |
1 |
219 |
◊ |
A |
x,y,z |
1_555 |
10 |
2 |
9096 |
68.1 |
-0.4 |
0.526 |
2 |
0 |
0 |
0.122 |
95 |
|
[GOL]J:401 |
5 |
1 |
221 |
◊ |
L |
x,y,z |
1_555 |
10 |
2 |
8852 |
67.6 |
-0.5 |
0.549 |
2 |
0 |
0 |
0.122 |
| Average: |
68.6 |
-0.4 |
0.517 |
2 |
0 |
0 |
0.122 |
| 69 |
96 |
|
[GOL]H:401 |
5 |
1 |
219 |
◊ |
G |
x,y,z |
1_555 |
9 |
2 |
9049 |
69.5 |
-0.4 |
0.509 |
2 |
0 |
0 |
0.022 |
| 70 |
97 |
|
[EDO]B:407 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
8 |
5 |
9009 |
69.4 |
1.7 |
0.838 |
1 |
0 |
0 |
0.000 |
| 71 |
98 |
|
[EDO]A:404 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
9096 |
69.4 |
2.0 |
0.932 |
2 |
0 |
0 |
0.000 |
| 72 |
99 |
|
[GOL]F:401 |
5 |
1 |
218 |
◊ |
E |
x,y,z |
1_555 |
10 |
2 |
9112 |
68.6 |
-0.5 |
0.498 |
2 |
0 |
0 |
0.054 |
100 |
|
[GOL]E:401 |
5 |
1 |
218 |
◊ |
D |
x,y,z |
1_555 |
10 |
2 |
9085 |
68.2 |
-0.4 |
0.507 |
2 |
0 |
0 |
0.054 |
101 |
|
[GOL]I:401 |
3 |
1 |
218 |
◊ |
H |
x,y,z |
1_555 |
9 |
2 |
8864 |
67.5 |
-1.0 |
0.402 |
1 |
0 |
0 |
0.054 |
| Average: |
68.1 |
-0.6 |
0.469 |
2 |
0 |
0 |
0.054 |
| 73 |
102 |
|
[GOL]L:401 |
5 |
1 |
219 |
◊ |
K |
x,y,z |
1_555 |
8 |
2 |
8702 |
68.4 |
-0.3 |
0.548 |
2 |
0 |
0 |
0.018 |
| 74 |
103 |
|
[GOL]D:401 |
5 |
1 |
219 |
◊ |
F |
x,y,z |
1_555 |
10 |
2 |
8848 |
68.3 |
-0.6 |
0.485 |
2 |
0 |
0 |
0.030 |
| 75 |
104 |
|
[GOL]K:401 |
5 |
1 |
219 |
◊ |
J |
x,y,z |
1_555 |
8 |
2 |
8789 |
67.9 |
-0.6 |
0.478 |
1 |
0 |
0 |
0.024 |
105 |
|
[GOL]G:401 |
5 |
1 |
218 |
◊ |
I |
x,y,z |
1_555 |
10 |
2 |
9134 |
67.2 |
-0.5 |
0.491 |
2 |
0 |
0 |
0.024 |
| Average: |
67.5 |
-0.6 |
0.484 |
2 |
0 |
0 |
0.024 |
| 76 |
106 |
|
[EDO]D:406 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
14 |
6 |
9085 |
66.6 |
1.6 |
0.821 |
1 |
0 |
0 |
0.000 |
| 77 |
107 |
|
[EDO]A:408 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
9009 |
65.3 |
2.3 |
0.920 |
1 |
0 |
0 |
0.000 |
| 78 |
108 |
|
[EDO]H:402 |
3 |
1 |
184 |
◊ |
I |
x,y,z |
1_555 |
8 |
5 |
9134 |
65.1 |
1.9 |
0.905 |
2 |
0 |
0 |
0.000 |
| 79 |
109 |
|
[EDO]H:403 |
4 |
1 |
185 |
f |
H |
-x+1,y,-z+2 |
2_657 |
10 |
4 |
8864 |
62.4 |
1.2 |
0.668 |
0 |
0 |
0 |
0.000 |
| 80 |
110 |
|
[EDO]B:405 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
9009 |
62.4 |
1.4 |
0.745 |
1 |
0 |
0 |
0.000 |
| 81 |
111 |
|
E |
11 |
4 |
9112 |
◊ |
[EDO]C:405 |
x-1/2,y-1/2,z |
3_445 |
4 |
1 |
185 |
59.3 |
2.1 |
0.918 |
1 |
0 |
0 |
0.000 |
| 82 |
112 |
|
[EDO]I:404 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
9 |
5 |
9085 |
59.0 |
1.1 |
0.718 |
2 |
0 |
0 |
0.000 |
| 83 |
113 |
|
[NO3]D:402 |
4 |
1 |
161 |
f |
E |
x,y,z |
1_555 |
8 |
5 |
9112 |
57.8 |
1.5 |
0.925 |
1 |
0 |
0 |
0.000 |
| 84 |
114 |
|
[EDO]E:406 |
4 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
8 |
4 |
9112 |
56.0 |
1.1 |
0.664 |
1 |
0 |
0 |
0.000 |
| 85 |
115 |
|
[EDO]A:404 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
9133 |
53.2 |
0.6 |
0.562 |
1 |
0 |
0 |
0.000 |
| 86 |
116 |
|
[EDO]H:403 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
10 |
4 |
8864 |
51.5 |
1.3 |
0.844 |
0 |
0 |
0 |
0.000 |
| 87 |
117 |
|
I |
7 |
2 |
9134 |
◊ |
C |
-x+1/2,y-1/2,-z+1 |
4_546 |
8 |
3 |
9133 |
51.5 |
-0.6 |
0.430 |
0 |
0 |
0 |
0.000 |
| 88 |
118 |
|
[GOL]G:402 |
6 |
1 |
217 |
◊ |
G |
-x+1,y,-z+2 |
2_657 |
7 |
3 |
9049 |
51.5 |
-0.4 |
0.535 |
1 |
0 |
0 |
0.000 |
| 89 |
119 |
|
[EDO]F:402 |
3 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
5 |
3 |
9112 |
51.3 |
0.6 |
0.522 |
1 |
0 |
0 |
0.000 |
| 90 |
120 |
|
[EDO]A:408 |
2 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
9096 |
51.2 |
2.0 |
0.774 |
0 |
0 |
0 |
0.000 |
| 91 |
121 |
|
E |
9 |
3 |
9112 |
◊ |
[EDO]B:407 |
-x+1/2,y-1/2,-z+1 |
4_546 |
4 |
1 |
185 |
50.3 |
1.6 |
0.863 |
1 |
0 |
0 |
0.000 |
| 92 |
122 |
|
[EDO]E:405 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
5 |
3 |
9085 |
49.4 |
0.8 |
0.542 |
0 |
0 |
0 |
0.000 |
| 93 |
123 |
|
[EDO]H:402 |
3 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
6 |
3 |
8864 |
44.3 |
1.7 |
0.296 |
0 |
0 |
0 |
0.000 |
| 94 |
124 |
|
D |
5 |
2 |
9085 |
◊ |
[EDO]B:403 |
-x+1/2,y-1/2,-z+1 |
4_546 |
4 |
1 |
185 |
43.3 |
1.3 |
0.883 |
1 |
0 |
0 |
0.000 |
| 95 |
125 |
|
[EDO]A:409 |
4 |
1 |
185 |
◊ |
[EDO]A:404 |
x,y,z |
1_555 |
3 |
1 |
185 |
42.4 |
2.1 |
1.000 |
0 |
0 |
0 |
0.000 |
| 96 |
126 |
|
[GOL]I:402 |
3 |
1 |
220 |
◊ |
H |
x,y,z |
1_555 |
4 |
4 |
8864 |
42.0 |
-0.9 |
0.271 |
0 |
0 |
0 |
0.045 |
127 |
|
[GOL]A:402 |
4 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
3 |
3 |
9133 |
40.5 |
-0.8 |
0.254 |
0 |
0 |
0 |
0.045 |
128 |
|
[GOL]C:402 |
4 |
1 |
217 |
◊ |
B |
x,y,z |
1_555 |
2 |
2 |
9009 |
36.9 |
-0.7 |
0.203 |
0 |
0 |
0 |
0.045 |
| Average: |
39.8 |
-0.8 |
0.243 |
0 |
0 |
0 |
0.045 |
| 97 |
129 |
|
[NO3]D:402 |
4 |
1 |
161 |
◊ |
D |
x,y,z |
1_555 |
7 |
4 |
9085 |
41.1 |
0.6 |
0.822 |
0 |
0 |
0 |
0.000 |
| 98 |
130 |
|
[GOL]I:403 |
3 |
1 |
218 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
9009 |
39.3 |
1.3 |
0.773 |
2 |
0 |
0 |
0.000 |
| 99 |
131 |
|
[GOL]J:402 |
3 |
1 |
219 |
◊ |
L |
x,y,z |
1_555 |
3 |
3 |
8852 |
38.8 |
-0.6 |
0.284 |
0 |
0 |
0 |
0.009 |
| 100 |
132 |
|
I |
4 |
3 |
9134 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
9009 |
37.8 |
0.4 |
0.755 |
0 |
0 |
0 |
0.000 |
| 101 |
133 |
|
[EDO]B:403 |
2 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
4 |
2 |
9009 |
37.3 |
0.8 |
0.849 |
1 |
0 |
0 |
0.000 |
| 102 |
134 |
|
L |
4 |
2 |
8852 |
◊ |
G |
-x+1,y,-z+2 |
2_657 |
5 |
3 |
9049 |
35.2 |
0.2 |
0.699 |
0 |
0 |
0 |
0.000 |
| 103 |
135 |
|
[PGE]L:402 |
4 |
1 |
260 |
◊ |
L |
x,y,z |
1_555 |
3 |
1 |
8852 |
34.3 |
0.9 |
0.279 |
0 |
0 |
0 |
0.000 |
| 104 |
136 |
|
[EDO]B:403 |
3 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
9133 |
30.9 |
2.0 |
0.985 |
0 |
0 |
0 |
0.000 |
| 105 |
137 |
|
H |
2 |
2 |
8864 |
◊ |
B |
-x+1/2,y-1/2,-z+1 |
4_546 |
2 |
1 |
9009 |
29.3 |
-0.0 |
0.523 |
0 |
0 |
0 |
0.000 |
| 106 |
138 |
|
[NO3]E:403 |
4 |
1 |
161 |
◊ |
C |
x-1/2,y-1/2,z |
3_445 |
2 |
1 |
9133 |
29.1 |
-0.1 |
0.311 |
0 |
0 |
0 |
0.000 |
| 107 |
139 |
|
[EDO]B:405 |
2 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
7 |
2 |
9133 |
28.8 |
0.5 |
0.754 |
0 |
0 |
0 |
0.000 |
| 108 |
140 |
|
D |
8 |
4 |
9085 |
◊ |
B |
-x+1/2,y-1/2,-z+1 |
4_546 |
6 |
4 |
9009 |
28.4 |
-0.3 |
0.560 |
0 |
0 |
0 |
0.000 |
| 109 |
141 |
|
[EDO]E:406 |
2 |
1 |
184 |
◊ |
[NO3]E:403 |
x,y,z |
1_555 |
3 |
1 |
161 |
28.1 |
1.2 |
1.000 |
0 |
0 |
0 |
0.000 |
| 110 |
142 |
|
[GOL]I:403 |
4 |
1 |
218 |
◊ |
A |
x,y,z |
1_555 |
4 |
1 |
9096 |
27.4 |
0.5 |
0.708 |
1 |
0 |
0 |
0.000 |
| 111 |
143 |
|
[EDO]H:406 |
2 |
1 |
183 |
◊ |
[EDO]H:404 |
-x+1,y,-z+2 |
2_657 |
2 |
1 |
186 |
27.3 |
1.8 |
0.707 |
0 |
0 |
0 |
0.000 |
| 112 |
144 |
|
E |
1 |
1 |
9112 |
f |
[EDO]C:404 |
x-1/2,y-1/2,z |
3_445 |
3 |
1 |
185 |
27.1 |
0.1 |
0.238 |
0 |
0 |
0 |
0.000 |
| 113 |
145 |
|
[EDO]A:411 |
3 |
1 |
185 |
f |
[EDO]A:410 |
x,y,z |
1_555 |
2 |
1 |
185 |
26.1 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
| 114 |
146 |
|
[EDO]E:406 |
3 |
1 |
184 |
◊ |
D |
-x,y,-z+1 |
2_556 |
4 |
1 |
9085 |
26.1 |
0.6 |
0.883 |
0 |
0 |
0 |
0.000 |
| 115 |
147 |
|
[EDO]D:405 |
3 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
3 |
2 |
9085 |
25.4 |
0.1 |
0.577 |
0 |
0 |
0 |
0.000 |
| 116 |
148 |
|
[PGE]C:406 |
2 |
1 |
324 |
◊ |
[EDO]C:404 |
x,y,z |
1_555 |
3 |
1 |
185 |
23.9 |
0.8 |
0.500 |
1 |
0 |
0 |
0.000 |
| 117 |
149 |
|
[EDO]E:404 |
2 |
1 |
187 |
◊ |
[NO3]E:402 |
x,y,z |
1_555 |
3 |
1 |
160 |
19.5 |
0.9 |
1.000 |
0 |
0 |
0 |
0.000 |
| 118 |
150 |
|
[NO3]A:403 |
3 |
1 |
161 |
◊ |
[GOL]A:401 |
x,y,z |
1_555 |
1 |
1 |
219 |
17.1 |
0.4 |
0.707 |
0 |
0 |
0 |
0.000 |
| 119 |
151 |
|
[EDO]A:410 |
1 |
1 |
185 |
f |
[EDO]A:407 |
x,y,z |
1_555 |
1 |
1 |
184 |
15.6 |
0.4 |
1.000 |
1 |
0 |
0 |
0.003 |
| 120 |
152 |
|
[EDO]E:406 |
2 |
1 |
184 |
f |
C |
x-1/2,y-1/2,z |
3_445 |
3 |
2 |
9133 |
15.3 |
0.1 |
0.607 |
0 |
0 |
0 |
0.000 |
| 121 |
153 |
|
[EDO]E:405 |
1 |
1 |
185 |
f |
[NO3]D:402 |
x,y,z |
1_555 |
2 |
1 |
161 |
14.7 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
| 122 |
154 |
|
[EDO]H:405 |
1 |
1 |
184 |
f |
[EDO]H:404 |
x,y,z |
1_555 |
2 |
1 |
186 |
13.3 |
0.7 |
1.000 |
0 |
0 |
0 |
0.000 |
| 123 |
155 |
|
[EDO]I:404 |
2 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
3 |
3 |
9096 |
13.2 |
0.3 |
0.843 |
0 |
0 |
0 |
0.000 |
| 124 |
156 |
|
J |
1 |
1 |
8789 |
◊ |
J |
-x,y,-z+1 |
2_556 |
1 |
1 |
8789 |
10.9 |
-0.3 |
0.213 |
0 |
0 |
0 |
0.000 |
| 125 |
157 |
|
[PGE]C:406 |
3 |
1 |
324 |
f |
[GOL]C:401 |
x,y,z |
1_555 |
2 |
1 |
219 |
10.4 |
0.1 |
0.190 |
0 |
0 |
0 |
0.000 |
| 126 |
158 |
|
[PGE]C:406 |
2 |
1 |
324 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
9009 |
9.9 |
0.1 |
0.246 |
0 |
0 |
0 |
0.000 |
| 127 |
159 |
|
[EDO]B:405 |
2 |
1 |
184 |
f |
[EDO]B:403 |
x,y,z |
1_555 |
1 |
1 |
185 |
8.9 |
0.4 |
1.000 |
0 |
0 |
0 |
0.000 |
| 128 |
160 |
|
K |
1 |
1 |
8702 |
◊ |
G |
-x+1,y,-z+2 |
2_657 |
3 |
1 |
9049 |
7.7 |
-0.0 |
0.444 |
0 |
0 |
0 |
0.000 |
| 129 |
161 |
|
[EDO]H:402 |
1 |
1 |
184 |
f |
E |
-x,y,-z+1 |
2_556 |
1 |
1 |
9112 |
4.6 |
0.1 |
0.582 |
0 |
0 |
0 |
0.000 |
| 130 |
162 |
|
[NO3]A:403 |
1 |
1 |
161 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
9009 |
4.5 |
0.1 |
0.871 |
0 |
0 |
0 |
0.000 |
| 131 |
163 |
|
[NO3]A:403 |
1 |
1 |
161 |
f |
[GOL]B:401 |
x,y,z |
1_555 |
1 |
1 |
219 |
4.5 |
0.1 |
0.707 |
0 |
0 |
0 |
0.000 |
| 132 |
164 |
|
L |
1 |
1 |
8852 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
9049 |
4.0 |
-0.1 |
0.362 |
0 |
0 |
0 |
0.000 |
| 133 |
165 |
|
[EDO]E:404 |
1 |
1 |
187 |
f |
[EDO]C:405 |
x-1/2,y-1/2,z |
3_445 |
1 |
1 |
185 |
3.6 |
0.2 |
1.000 |
0 |
0 |
0 |
0.000 |
| 134 |
166 |
|
[EDO]E:405 |
2 |
1 |
185 |
f |
[GOL]E:401 |
x,y,z |
1_555 |
1 |
1 |
218 |
3.6 |
0.0 |
0.707 |
0 |
0 |
0 |
0.000 |
| 135 |
167 |
|
D |
1 |
1 |
9085 |
f |
[EDO]B:407 |
-x+1/2,y-1/2,-z+1 |
4_546 |
1 |
1 |
185 |
3.1 |
0.1 |
0.872 |
0 |
0 |
0 |
0.000 |
| 136 |
168 |
|
[EDO]D:404 |
1 |
1 |
185 |
f |
J |
-x+1/2,y-1/2,-z+1 |
4_546 |
1 |
1 |
8789 |
2.6 |
-0.0 |
0.644 |
0 |
0 |
0 |
0.000 |
| 137 |
169 |
|
[EDO]D:405 |
1 |
1 |
185 |
f |
E |
-x,y,-z+1 |
2_556 |
1 |
1 |
9112 |
1.8 |
0.0 |
0.660 |
0 |
0 |
0 |
0.000 |
| 138 |
170 |
|
[EDO]D:406 |
1 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
1 |
1 |
9134 |
0.2 |
0.0 |
0.785 |
0 |
0 |
0 |
0.000 |
|