| ## |
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 |
107 |
32 |
17592 |
◊ |
C |
x,y,z |
1_555 |
109 |
31 |
17550 |
977.6 |
-10.5 |
0.145 |
7 |
0 |
0 |
0.070 |
2 |
|
E |
109 |
32 |
17641 |
◊ |
B |
x,y,z |
1_555 |
108 |
31 |
17534 |
974.5 |
-10.6 |
0.151 |
6 |
0 |
0 |
0.070 |
3 |
|
J |
109 |
32 |
17484 |
◊ |
I |
x,y,z |
1_555 |
108 |
32 |
17355 |
974.0 |
-10.4 |
0.153 |
7 |
0 |
0 |
0.070 |
4 |
|
L |
110 |
32 |
17475 |
◊ |
G |
x,y,z |
1_555 |
113 |
32 |
17429 |
971.8 |
-10.5 |
0.158 |
8 |
0 |
0 |
0.070 |
5 |
|
F |
107 |
31 |
17481 |
◊ |
A |
x,y,z |
1_555 |
105 |
31 |
17498 |
957.6 |
-10.6 |
0.150 |
7 |
0 |
0 |
0.070 |
6 |
|
K |
103 |
31 |
17414 |
◊ |
H |
x,y,z |
1_555 |
107 |
32 |
17585 |
956.3 |
-10.4 |
0.153 |
7 |
0 |
0 |
0.070 |
| Average: |
968.6 |
-10.5 |
0.151 |
7 |
0 |
0 |
0.070 |
| 2 |
7 |
|
E |
100 |
30 |
17641 |
◊ |
D |
x,y,z |
1_555 |
101 |
25 |
17592 |
938.8 |
-11.7 |
0.084 |
10 |
3 |
0 |
0.164 |
8 |
|
C |
99 |
24 |
17550 |
◊ |
A |
x,y,z |
1_555 |
99 |
29 |
17498 |
936.4 |
-11.8 |
0.081 |
10 |
2 |
0 |
0.164 |
9 |
|
L |
100 |
30 |
17475 |
◊ |
K |
x,y,z |
1_555 |
102 |
25 |
17414 |
935.0 |
-11.9 |
0.085 |
11 |
2 |
0 |
0.164 |
10 |
|
H |
100 |
29 |
17585 |
◊ |
G |
x,y,z |
1_555 |
104 |
24 |
17429 |
933.7 |
-11.7 |
0.089 |
11 |
3 |
0 |
0.164 |
11 |
|
F |
100 |
29 |
17481 |
◊ |
E |
x,y,z |
1_555 |
101 |
23 |
17641 |
932.1 |
-11.9 |
0.086 |
11 |
3 |
0 |
0.164 |
12 |
|
F |
102 |
24 |
17481 |
◊ |
D |
x,y,z |
1_555 |
99 |
30 |
17592 |
928.6 |
-12.0 |
0.079 |
9 |
3 |
0 |
0.164 |
13 |
|
I |
100 |
29 |
17355 |
◊ |
H |
x,y,z |
1_555 |
99 |
24 |
17585 |
927.4 |
-11.4 |
0.093 |
12 |
3 |
0 |
0.164 |
14 |
|
C |
100 |
30 |
17550 |
◊ |
B |
x,y,z |
1_555 |
101 |
24 |
17534 |
926.6 |
-11.9 |
0.081 |
10 |
3 |
0 |
0.164 |
15 |
|
I |
97 |
23 |
17355 |
◊ |
G |
x,y,z |
1_555 |
102 |
30 |
17429 |
924.0 |
-11.6 |
0.084 |
10 |
3 |
0 |
0.164 |
16 |
|
L |
97 |
23 |
17475 |
◊ |
J |
x,y,z |
1_555 |
100 |
30 |
17484 |
923.5 |
-11.9 |
0.076 |
11 |
4 |
0 |
0.164 |
17 |
|
B |
100 |
30 |
17534 |
◊ |
A |
x,y,z |
1_555 |
100 |
24 |
17498 |
922.7 |
-12.0 |
0.078 |
10 |
3 |
0 |
0.164 |
18 |
|
K |
94 |
28 |
17414 |
◊ |
J |
x,y,z |
1_555 |
100 |
23 |
17484 |
921.5 |
-11.7 |
0.078 |
11 |
3 |
0 |
0.164 |
| Average: |
929.2 |
-11.8 |
0.083 |
11 |
3 |
0 |
0.164 |
| 3 |
19 |
|
J |
90 |
24 |
17484 |
◊ |
G |
x,y,z |
1_555 |
85 |
24 |
17429 |
782.5 |
-6.0 |
0.298 |
9 |
0 |
0 |
0.040 |
20 |
|
E |
86 |
23 |
17641 |
◊ |
C |
x,y,z |
1_555 |
84 |
23 |
17550 |
782.3 |
-6.6 |
0.274 |
7 |
0 |
0 |
0.040 |
21 |
|
L |
82 |
22 |
17475 |
◊ |
H |
x,y,z |
1_555 |
94 |
21 |
17585 |
781.8 |
-6.1 |
0.325 |
4 |
0 |
0 |
0.040 |
22 |
|
F |
86 |
23 |
17481 |
◊ |
B |
x,y,z |
1_555 |
89 |
23 |
17534 |
780.7 |
-6.4 |
0.292 |
8 |
0 |
0 |
0.040 |
23 |
|
D |
89 |
22 |
17592 |
◊ |
A |
x,y,z |
1_555 |
84 |
24 |
17498 |
754.7 |
-5.9 |
0.316 |
7 |
0 |
0 |
0.040 |
24 |
|
K |
91 |
22 |
17414 |
◊ |
I |
x,y,z |
1_555 |
84 |
22 |
17355 |
747.3 |
-5.4 |
0.376 |
5 |
0 |
0 |
0.040 |
| Average: |
771.6 |
-6.1 |
0.313 |
7 |
0 |
0 |
0.040 |
| 4 |
25 |
|
I |
87 |
27 |
17355 |
◊ |
D |
x,y,z |
1_555 |
70 |
20 |
17592 |
710.8 |
2.4 |
0.822 |
10 |
9 |
0 |
0.000 |
| 5 |
26 |
|
K |
64 |
17 |
17414 |
◊ |
A |
x,y,z-1 |
1_554 |
61 |
21 |
17498 |
599.8 |
3.5 |
0.903 |
10 |
6 |
0 |
0.000 |
| 6 |
27 |
|
E |
39 |
11 |
17641 |
◊ |
C |
-x+1,y-1/2,-z+1 |
2_646 |
27 |
9 |
17550 |
330.5 |
0.4 |
0.640 |
2 |
2 |
0 |
0.000 |
| 7 |
28 |
|
K |
38 |
12 |
17414 |
◊ |
F |
-x,y-1/2,-z |
2_545 |
31 |
12 |
17481 |
316.6 |
-0.5 |
0.588 |
0 |
3 |
0 |
0.000 |
| 8 |
29 |
|
E |
26 |
7 |
17641 |
◊ |
A |
x,y-1,z |
1_545 |
28 |
9 |
17498 |
242.8 |
0.0 |
0.657 |
3 |
2 |
0 |
0.000 |
| 9 |
30 |
|
I |
20 |
6 |
17355 |
◊ |
L |
x,y-1,z |
1_545 |
22 |
6 |
17475 |
225.7 |
1.5 |
0.816 |
7 |
0 |
0 |
0.000 |
| 10 |
31 |
|
G |
26 |
8 |
17429 |
◊ |
D |
x,y,z |
1_555 |
20 |
8 |
17592 |
192.1 |
0.7 |
0.721 |
1 |
0 |
0 |
0.000 |
| 11 |
32 |
|
[PGE]A:509 |
10 |
1 |
312 |
f |
A |
x,y,z |
1_555 |
26 |
12 |
17498 |
179.6 |
5.0 |
0.388 |
2 |
0 |
0 |
0.000 |
| 12 |
33 |
|
F |
27 |
9 |
17481 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
21 |
10 |
17585 |
171.0 |
0.3 |
0.688 |
1 |
0 |
0 |
0.000 |
| 13 |
34 |
|
[PEG]D:510 |
7 |
1 |
248 |
f |
D |
x,y,z |
1_555 |
30 |
12 |
17592 |
157.3 |
4.0 |
0.507 |
2 |
0 |
0 |
0.000 |
| 14 |
35 |
|
E |
16 |
5 |
17641 |
◊ |
K |
-x,y-1/2,-z |
2_545 |
15 |
6 |
17414 |
155.2 |
1.4 |
0.772 |
1 |
0 |
0 |
0.000 |
| 15 |
36 |
|
C |
12 |
5 |
17550 |
x |
C |
-x+1,y-1/2,-z+1 |
2_646 |
20 |
5 |
17550 |
149.7 |
2.0 |
0.859 |
4 |
6 |
0 |
0.000 |
| 16 |
37 |
|
[PEG]D:511 |
7 |
1 |
259 |
f |
D |
x,y,z |
1_555 |
24 |
10 |
17592 |
140.9 |
3.4 |
0.409 |
0 |
0 |
0 |
0.000 |
| 17 |
38 |
|
[PEG]E:509 |
7 |
1 |
254 |
f |
E |
x,y,z |
1_555 |
23 |
11 |
17641 |
140.6 |
3.1 |
0.368 |
2 |
0 |
0 |
0.000 |
| 18 |
39 |
|
[EDO]K:507 |
4 |
1 |
183 |
f |
K |
x,y,z |
1_555 |
17 |
10 |
17414 |
123.8 |
4.1 |
0.513 |
5 |
0 |
0 |
0.000 |
| 19 |
40 |
|
[EDO]H:505 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
17 |
10 |
17585 |
122.9 |
4.1 |
0.510 |
5 |
0 |
0 |
0.000 |
41 |
|
[EDO]F:508 |
4 |
1 |
183 |
f |
F |
x,y,z |
1_555 |
16 |
10 |
17481 |
122.7 |
4.1 |
0.515 |
4 |
0 |
0 |
0.000 |
42 |
|
[EDO]A:506 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
16 |
10 |
17498 |
121.5 |
4.1 |
0.507 |
5 |
0 |
0 |
0.000 |
| Average: |
122.4 |
4.1 |
0.511 |
5 |
0 |
0 |
0.000 |
| 20 |
43 |
|
[EDO]E:507 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
18 |
10 |
17641 |
122.6 |
4.2 |
0.751 |
5 |
0 |
0 |
0.000 |
| 21 |
44 |
|
[EDO]G:506 |
4 |
1 |
183 |
f |
G |
x,y,z |
1_555 |
16 |
10 |
17429 |
122.3 |
4.0 |
0.507 |
3 |
0 |
0 |
0.000 |
45 |
|
[EDO]D:507 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
16 |
10 |
17592 |
121.0 |
4.1 |
0.710 |
4 |
0 |
0 |
0.000 |
| Average: |
121.7 |
4.1 |
0.609 |
4 |
0 |
0 |
0.000 |
| 22 |
46 |
|
[EDO]J:505 |
4 |
1 |
184 |
f |
J |
x,y,z |
1_555 |
18 |
10 |
17484 |
121.3 |
4.1 |
0.511 |
4 |
0 |
0 |
0.000 |
| 23 |
47 |
|
[EDO]I:507 |
4 |
1 |
184 |
f |
I |
x,y,z |
1_555 |
16 |
10 |
17355 |
121.2 |
4.1 |
0.714 |
4 |
0 |
0 |
0.000 |
48 |
|
[EDO]C:507 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
17 |
10 |
17550 |
118.9 |
4.1 |
0.714 |
4 |
0 |
0 |
0.000 |
| Average: |
120.0 |
4.1 |
0.714 |
4 |
0 |
0 |
0.000 |
| 24 |
49 |
|
[EDO]B:506 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
16 |
10 |
17534 |
121.1 |
4.2 |
0.725 |
5 |
0 |
0 |
0.000 |
50 |
|
[EDO]L:507 |
4 |
1 |
183 |
f |
L |
x,y,z |
1_555 |
17 |
10 |
17475 |
119.4 |
4.1 |
0.506 |
5 |
0 |
0 |
0.000 |
| Average: |
120.3 |
4.1 |
0.616 |
5 |
0 |
0 |
0.000 |
| 25 |
51 |
|
[EDO]C:508 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
22 |
10 |
17550 |
115.7 |
3.7 |
0.476 |
3 |
0 |
0 |
0.000 |
| 26 |
52 |
|
[EDO]J:507 |
4 |
1 |
183 |
f |
J |
x,y,z |
1_555 |
23 |
10 |
17484 |
115.3 |
3.6 |
0.475 |
2 |
0 |
0 |
0.000 |
53 |
|
[EDO]H:507 |
4 |
1 |
182 |
f |
H |
x,y,z |
1_555 |
21 |
11 |
17585 |
114.1 |
3.8 |
0.671 |
2 |
0 |
0 |
0.000 |
| Average: |
114.7 |
3.7 |
0.573 |
2 |
0 |
0 |
0.000 |
| 27 |
54 |
|
[EDO]L:508 |
4 |
1 |
184 |
f |
L |
x,y,z |
1_555 |
23 |
11 |
17475 |
115.1 |
3.8 |
0.545 |
4 |
0 |
0 |
0.000 |
| 28 |
55 |
|
F |
15 |
5 |
17481 |
◊ |
L |
-x,y-1/2,-z |
2_545 |
10 |
3 |
17475 |
114.2 |
-0.3 |
0.563 |
2 |
0 |
0 |
0.000 |
| 29 |
56 |
|
[EDO]F:507 |
4 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
25 |
11 |
17481 |
113.2 |
3.7 |
0.553 |
3 |
0 |
0 |
0.000 |
| 30 |
57 |
|
[EDO]I:509 |
4 |
1 |
184 |
f |
I |
x,y,z |
1_555 |
24 |
11 |
17355 |
113.0 |
3.8 |
0.484 |
1 |
0 |
0 |
0.000 |
| 31 |
58 |
|
[PEG]C:509 |
6 |
1 |
251 |
f |
C |
x,y,z |
1_555 |
18 |
4 |
17550 |
111.8 |
1.7 |
0.272 |
3 |
0 |
0 |
0.000 |
| 32 |
59 |
|
[EDO]J:506 |
4 |
1 |
184 |
f |
J |
x,y,z |
1_555 |
24 |
11 |
17484 |
110.9 |
3.9 |
0.565 |
4 |
0 |
0 |
0.000 |
| 33 |
60 |
|
J |
14 |
6 |
17484 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
10 |
4 |
17592 |
108.9 |
1.5 |
0.839 |
1 |
0 |
0 |
0.000 |
| 34 |
61 |
|
[PEG]L:509 |
7 |
1 |
251 |
f |
L |
x,y,z |
1_555 |
12 |
5 |
17475 |
108.6 |
1.6 |
0.216 |
2 |
0 |
0 |
0.000 |
| 35 |
62 |
|
[EDO]D:508 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
24 |
11 |
17592 |
107.9 |
3.5 |
0.542 |
3 |
0 |
0 |
0.000 |
| 36 |
63 |
|
[BCT]G:505 |
4 |
1 |
161 |
f |
G |
x,y,z |
1_555 |
20 |
10 |
17429 |
103.1 |
0.8 |
0.580 |
0 |
0 |
0 |
0.000 |
| 37 |
64 |
|
[EDO]L:510 |
4 |
1 |
181 |
f |
L |
x,y,z |
1_555 |
18 |
6 |
17475 |
102.6 |
3.2 |
0.459 |
2 |
0 |
0 |
0.000 |
| 38 |
65 |
|
[EDO]K:508 |
4 |
1 |
183 |
f |
K |
x,y,z |
1_555 |
17 |
6 |
17414 |
102.0 |
2.8 |
0.434 |
2 |
0 |
0 |
0.000 |
| 39 |
66 |
|
I |
8 |
3 |
17355 |
◊ |
F |
-x,y-1/2,-z |
2_545 |
17 |
5 |
17481 |
101.9 |
0.9 |
0.770 |
1 |
0 |
0 |
0.000 |
| 40 |
67 |
|
[EDO]I:508 |
4 |
1 |
183 |
f |
I |
x,y,z |
1_555 |
16 |
6 |
17355 |
101.3 |
3.2 |
0.444 |
2 |
0 |
0 |
0.000 |
| 41 |
68 |
|
[EDO]G:508 |
4 |
1 |
183 |
f |
G |
x,y,z |
1_555 |
19 |
6 |
17429 |
101.0 |
3.0 |
0.444 |
2 |
0 |
0 |
0.000 |
| 42 |
69 |
|
[EDO]A:508 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
16 |
6 |
17498 |
100.6 |
3.1 |
0.445 |
2 |
0 |
0 |
0.000 |
| 43 |
70 |
|
[BCT]K:506 |
4 |
1 |
161 |
f |
K |
x,y,z |
1_555 |
23 |
11 |
17414 |
100.1 |
0.7 |
0.585 |
0 |
0 |
0 |
0.000 |
| 44 |
71 |
|
[EDO]B:507 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
17 |
7 |
17534 |
98.9 |
2.6 |
0.287 |
3 |
0 |
0 |
0.000 |
| 45 |
72 |
|
[EDO]H:510 |
4 |
1 |
182 |
f |
H |
x,y,z |
1_555 |
18 |
6 |
17585 |
98.5 |
2.7 |
0.439 |
2 |
0 |
0 |
0.000 |
| 46 |
73 |
|
[EDO]C:510 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
17 |
6 |
17550 |
98.4 |
2.9 |
0.437 |
2 |
0 |
0 |
0.000 |
| 47 |
74 |
|
[EDO]F:509 |
4 |
1 |
183 |
f |
F |
x,y,z |
1_555 |
20 |
6 |
17481 |
98.0 |
2.4 |
0.444 |
2 |
0 |
0 |
0.000 |
| 48 |
75 |
|
[EDO]E:508 |
4 |
1 |
183 |
f |
E |
x,y,z |
1_555 |
18 |
6 |
17641 |
98.0 |
3.1 |
0.438 |
0 |
0 |
0 |
0.000 |
| 49 |
76 |
|
[EDO]D:509 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
16 |
6 |
17592 |
97.7 |
2.6 |
0.431 |
2 |
0 |
0 |
0.000 |
| 50 |
77 |
|
[EDO]E:506 |
4 |
1 |
183 |
f |
E |
x,y,z |
1_555 |
17 |
7 |
17641 |
97.1 |
2.4 |
0.300 |
2 |
0 |
0 |
0.000 |
| 51 |
78 |
|
[EDO]J:509 |
4 |
1 |
183 |
f |
J |
x,y,z |
1_555 |
15 |
6 |
17484 |
96.4 |
2.6 |
0.429 |
0 |
0 |
0 |
0.000 |
| 52 |
79 |
|
[BCT]D:505 |
4 |
1 |
160 |
◊ |
D |
x,y,z |
1_555 |
15 |
7 |
17592 |
89.3 |
0.6 |
0.562 |
1 |
0 |
0 |
0.000 |
| 53 |
80 |
|
K |
14 |
7 |
17414 |
◊ |
[EDO]A:507 |
x,y,z-1 |
1_554 |
4 |
1 |
184 |
88.6 |
2.4 |
0.290 |
1 |
0 |
0 |
0.000 |
| 54 |
81 |
|
[EDO]H:508 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
17 |
4 |
17585 |
88.4 |
2.8 |
0.497 |
3 |
0 |
0 |
0.000 |
| 55 |
82 |
|
[EDO]G:507 |
4 |
1 |
184 |
◊ |
I |
x,y,z |
1_555 |
14 |
6 |
17355 |
88.4 |
2.4 |
0.436 |
1 |
0 |
0 |
0.000 |
| 56 |
83 |
|
B |
9 |
3 |
17534 |
◊ |
A |
-x,y-1/2,-z+1 |
2_546 |
9 |
4 |
17498 |
84.5 |
1.4 |
0.846 |
2 |
0 |
0 |
0.000 |
| 57 |
84 |
|
[EDO]J:508 |
4 |
1 |
184 |
f |
J |
x,y,z |
1_555 |
9 |
5 |
17484 |
83.3 |
2.9 |
0.505 |
2 |
0 |
0 |
0.000 |
| 58 |
85 |
|
[BCT]K:505 |
4 |
1 |
162 |
f |
K |
x,y,z |
1_555 |
13 |
9 |
17414 |
82.3 |
1.1 |
0.647 |
8 |
0 |
0 |
0.015 |
86 |
|
[BCT]L:506 |
4 |
1 |
161 |
f |
L |
x,y,z |
1_555 |
10 |
8 |
17475 |
78.2 |
1.1 |
0.652 |
8 |
0 |
0 |
0.015 |
87 |
|
[BCT]E:505 |
4 |
1 |
161 |
f |
E |
x,y,z |
1_555 |
9 |
8 |
17641 |
73.1 |
1.0 |
0.615 |
8 |
0 |
0 |
0.015 |
| Average: |
77.9 |
1.1 |
0.638 |
8 |
0 |
0 |
0.015 |
| 59 |
88 |
|
J |
10 |
4 |
17484 |
◊ |
B |
x,y,z-1 |
1_554 |
11 |
6 |
17534 |
82.1 |
1.7 |
0.857 |
2 |
2 |
0 |
0.000 |
| 60 |
89 |
|
[BCT]I:506 |
4 |
1 |
162 |
f |
I |
x,y,z |
1_555 |
8 |
6 |
17355 |
81.7 |
1.2 |
0.664 |
5 |
0 |
0 |
0.010 |
90 |
|
[BCT]H:504 |
4 |
1 |
161 |
f |
H |
x,y,z |
1_555 |
11 |
8 |
17585 |
81.5 |
1.1 |
0.611 |
7 |
0 |
0 |
0.010 |
91 |
|
[BCT]B:505 |
4 |
1 |
161 |
f |
B |
x,y,z |
1_555 |
10 |
8 |
17534 |
80.5 |
1.1 |
0.649 |
7 |
0 |
0 |
0.010 |
| Average: |
81.3 |
1.1 |
0.641 |
6 |
0 |
0 |
0.010 |
| 61 |
92 |
|
[BCT]G:504 |
4 |
1 |
161 |
f |
G |
x,y,z |
1_555 |
11 |
8 |
17429 |
81.4 |
1.2 |
0.648 |
6 |
0 |
0 |
0.007 |
| 62 |
93 |
|
[BCT]D:506 |
4 |
1 |
163 |
◊ |
D |
x,y,z |
1_555 |
13 |
5 |
17592 |
81.4 |
0.8 |
0.646 |
2 |
0 |
0 |
0.000 |
| 63 |
94 |
|
[BCT]I:505 |
4 |
1 |
160 |
◊ |
D |
x,y,z |
1_555 |
12 |
5 |
17592 |
81.4 |
0.7 |
0.611 |
1 |
0 |
0 |
0.000 |
| 64 |
95 |
|
[BCT]C:505 |
4 |
1 |
161 |
f |
C |
x,y,z |
1_555 |
9 |
7 |
17550 |
80.6 |
1.0 |
0.603 |
7 |
0 |
0 |
0.006 |
| 65 |
96 |
|
[EDO]H:506 |
4 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
13 |
7 |
17585 |
78.4 |
1.1 |
0.559 |
0 |
0 |
0 |
0.000 |
| 66 |
97 |
|
[BCT]J:504 |
4 |
1 |
162 |
f |
J |
x,y,z |
1_555 |
10 |
7 |
17484 |
76.0 |
1.0 |
0.645 |
6 |
0 |
0 |
0.005 |
98 |
|
[BCT]F:505 |
4 |
1 |
161 |
f |
F |
x,y,z |
1_555 |
10 |
8 |
17481 |
74.2 |
1.0 |
0.654 |
6 |
0 |
0 |
0.005 |
| Average: |
75.1 |
1.0 |
0.649 |
6 |
0 |
0 |
0.005 |
| 67 |
99 |
|
[BCT]A:505 |
4 |
1 |
161 |
f |
A |
x,y,z |
1_555 |
9 |
6 |
17498 |
72.6 |
1.1 |
0.658 |
6 |
0 |
0 |
0.005 |
| 68 |
100 |
|
[BCT]D:504 |
4 |
1 |
162 |
f |
D |
x,y,z |
1_555 |
10 |
7 |
17592 |
70.6 |
0.9 |
0.610 |
6 |
0 |
0 |
0.006 |
| 69 |
101 |
|
[BCT]F:506 |
4 |
1 |
160 |
◊ |
F |
x,y,z |
1_555 |
11 |
6 |
17481 |
68.4 |
0.4 |
0.564 |
0 |
0 |
0 |
0.000 |
| 70 |
102 |
|
[CL]B:508 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
16 |
6 |
17534 |
68.2 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.028 |
| 71 |
103 |
|
[EDO]H:509 |
4 |
1 |
183 |
f |
H |
x,y,z |
1_555 |
11 |
3 |
17585 |
67.2 |
1.0 |
0.727 |
2 |
0 |
0 |
0.000 |
| 72 |
104 |
|
[CL]B:504 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
14 |
8 |
17534 |
65.7 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.055 |
105 |
|
[CL]A:504 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
17498 |
65.2 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.055 |
106 |
|
[CL]K:504 |
1 |
1 |
125 |
f |
K |
x,y,z |
1_555 |
10 |
6 |
17414 |
63.6 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.055 |
| Average: |
64.8 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.055 |
| 73 |
107 |
|
[CL]C:504 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
17550 |
64.9 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.040 |
108 |
|
[CL]L:505 |
1 |
1 |
125 |
f |
L |
x,y,z |
1_555 |
11 |
5 |
17475 |
62.4 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.040 |
109 |
|
[CL]F:504 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
11 |
5 |
17481 |
61.8 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.040 |
| Average: |
63.0 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.040 |
| 74 |
110 |
|
[CL]E:504 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
14 |
5 |
17641 |
64.1 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.029 |
| 75 |
111 |
|
K |
9 |
6 |
17414 |
◊ |
B |
x,y,z-1 |
1_554 |
8 |
5 |
17534 |
63.2 |
-0.1 |
0.570 |
0 |
0 |
0 |
0.000 |
| 76 |
112 |
|
J |
5 |
2 |
17484 |
◊ |
G |
-x+1,y-1/2,-z |
2_645 |
9 |
5 |
17429 |
54.7 |
1.5 |
0.875 |
1 |
2 |
0 |
0.000 |
| 77 |
113 |
|
[CL]L:504 |
1 |
1 |
125 |
f |
L |
x,y,z |
1_555 |
10 |
5 |
17475 |
54.5 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.038 |
| 78 |
114 |
|
[EDO]A:507 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
6 |
2 |
17498 |
52.9 |
1.1 |
0.834 |
2 |
0 |
0 |
0.000 |
| 79 |
115 |
|
[BCT]I:505 |
4 |
1 |
160 |
f |
I |
x,y,z |
1_555 |
10 |
5 |
17355 |
51.4 |
0.1 |
0.498 |
0 |
0 |
0 |
0.000 |
| 80 |
116 |
|
C |
10 |
6 |
17550 |
◊ |
L |
-x+1,y-1/2,-z |
2_645 |
9 |
3 |
17475 |
46.6 |
-0.7 |
0.426 |
0 |
0 |
0 |
0.000 |
| 81 |
117 |
|
C |
3 |
2 |
17550 |
◊ |
[BCT]C:506 |
-x+1,y-1/2,-z+1 |
2_646 |
4 |
1 |
162 |
45.3 |
1.4 |
0.599 |
1 |
0 |
0 |
0.000 |
| 82 |
118 |
|
[BCT]C:506 |
3 |
1 |
162 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
17550 |
45.2 |
0.9 |
0.351 |
0 |
0 |
0 |
0.000 |
| 83 |
119 |
|
[CA]L:503 |
1 |
1 |
85 |
f |
L |
x,y,z |
1_555 |
7 |
6 |
17475 |
45.1 |
-12.6 |
0.000 |
0 |
0 |
0 |
0.126 |
120 |
|
[CA]C:503 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
8 |
7 |
17550 |
45.1 |
-12.7 |
0.000 |
0 |
0 |
0 |
0.126 |
121 |
|
[CA]H:503 |
1 |
1 |
85 |
f |
H |
x,y,z |
1_555 |
8 |
6 |
17585 |
45.1 |
-12.7 |
0.000 |
0 |
0 |
0 |
0.126 |
122 |
|
[CA]A:503 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
7 |
6 |
17498 |
44.6 |
-12.6 |
0.000 |
0 |
0 |
0 |
0.126 |
123 |
|
[CA]B:503 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
7 |
6 |
17534 |
44.6 |
-12.7 |
0.000 |
0 |
0 |
0 |
0.126 |
124 |
|
[CA]F:503 |
1 |
1 |
85 |
f |
F |
x,y,z |
1_555 |
7 |
6 |
17481 |
44.6 |
-12.6 |
0.000 |
0 |
0 |
0 |
0.126 |
125 |
|
[CA]E:503 |
1 |
1 |
85 |
f |
E |
x,y,z |
1_555 |
6 |
5 |
17641 |
44.5 |
-12.6 |
0.000 |
0 |
0 |
0 |
0.126 |
126 |
|
[CA]J:503 |
1 |
1 |
85 |
f |
J |
x,y,z |
1_555 |
7 |
6 |
17484 |
44.5 |
-12.6 |
0.000 |
0 |
0 |
0 |
0.126 |
127 |
|
[CA]G:503 |
1 |
1 |
85 |
f |
G |
x,y,z |
1_555 |
7 |
6 |
17429 |
44.4 |
-12.7 |
0.000 |
0 |
0 |
0 |
0.126 |
128 |
|
[CA]I:503 |
1 |
1 |
85 |
f |
I |
x,y,z |
1_555 |
8 |
6 |
17355 |
44.3 |
-12.6 |
0.000 |
0 |
0 |
0 |
0.126 |
129 |
|
[CA]K:503 |
1 |
1 |
85 |
f |
K |
x,y,z |
1_555 |
7 |
6 |
17414 |
44.3 |
-12.7 |
0.000 |
0 |
0 |
0 |
0.126 |
130 |
|
[CA]D:503 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
7 |
6 |
17592 |
44.2 |
-12.6 |
0.000 |
0 |
0 |
0 |
0.126 |
| Average: |
44.6 |
-12.6 |
0.000 |
0 |
0 |
0 |
0.126 |
| 84 |
131 |
|
K |
9 |
5 |
17414 |
◊ |
F |
x,y,z-1 |
1_554 |
5 |
2 |
17481 |
41.6 |
0.9 |
0.821 |
0 |
0 |
0 |
0.000 |
| 85 |
132 |
|
[ZN]C:502 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
7 |
5 |
17550 |
39.8 |
-28.5 |
0.000 |
0 |
0 |
0 |
0.273 |
133 |
|
[ZN]H:502 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
7 |
5 |
17585 |
39.6 |
-28.5 |
0.000 |
0 |
0 |
0 |
0.273 |
134 |
|
[ZN]K:502 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
7 |
5 |
17414 |
39.5 |
-28.3 |
0.000 |
0 |
0 |
0 |
0.273 |
135 |
|
[ZN]G:502 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
6 |
4 |
17429 |
39.5 |
-28.4 |
0.000 |
0 |
0 |
0 |
0.273 |
136 |
|
[ZN]B:502 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
5 |
17534 |
39.2 |
-28.5 |
0.000 |
0 |
0 |
0 |
0.273 |
137 |
|
[ZN]I:502 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
6 |
4 |
17355 |
38.6 |
-28.0 |
0.000 |
0 |
0 |
0 |
0.273 |
138 |
|
[ZN]A:502 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
6 |
4 |
17498 |
35.5 |
-24.9 |
0.000 |
0 |
0 |
0 |
0.273 |
139 |
|
[ZN]E:502 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
7 |
5 |
17641 |
35.0 |
-24.9 |
0.000 |
0 |
0 |
0 |
0.273 |
140 |
|
[ZN]F:502 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
5 |
4 |
17481 |
33.8 |
-24.4 |
0.000 |
0 |
0 |
0 |
0.273 |
141 |
|
[ZN]L:502 |
1 |
1 |
98 |
f |
L |
x,y,z |
1_555 |
6 |
5 |
17475 |
33.6 |
-23.9 |
0.000 |
0 |
0 |
0 |
0.273 |
142 |
|
[ZN]J:502 |
1 |
1 |
98 |
f |
J |
x,y,z |
1_555 |
6 |
4 |
17484 |
33.5 |
-24.0 |
0.000 |
0 |
0 |
0 |
0.273 |
143 |
|
[ZN]D:502 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
6 |
5 |
17592 |
32.3 |
-23.2 |
0.000 |
0 |
0 |
0 |
0.273 |
| Average: |
36.7 |
-26.3 |
0.000 |
0 |
0 |
0 |
0.273 |
| 86 |
144 |
|
[ZN]I:501 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
7 |
6 |
17355 |
38.2 |
-26.9 |
0.000 |
0 |
0 |
0 |
0.264 |
145 |
|
[ZN]A:501 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
5 |
4 |
17498 |
38.1 |
-27.1 |
0.000 |
0 |
0 |
0 |
0.264 |
146 |
|
[ZN]H:501 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
6 |
5 |
17585 |
38.0 |
-27.6 |
0.000 |
0 |
0 |
0 |
0.264 |
147 |
|
[ZN]K:501 |
1 |
1 |
98 |
f |
K |
x,y,z |
1_555 |
7 |
6 |
17414 |
38.0 |
-27.4 |
0.000 |
0 |
0 |
0 |
0.264 |
148 |
|
[ZN]C:501 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
6 |
5 |
17550 |
38.0 |
-27.3 |
0.000 |
0 |
0 |
0 |
0.264 |
149 |
|
[ZN]B:501 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
5 |
5 |
17534 |
38.0 |
-27.7 |
0.000 |
0 |
0 |
0 |
0.264 |
150 |
|
[ZN]E:501 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
8 |
6 |
17641 |
37.6 |
-26.9 |
0.000 |
0 |
0 |
0 |
0.264 |
151 |
|
[ZN]G:501 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
4 |
4 |
17429 |
37.6 |
-27.4 |
0.000 |
0 |
0 |
0 |
0.264 |
152 |
|
[ZN]D:501 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
7 |
6 |
17592 |
32.8 |
-24.1 |
0.000 |
0 |
0 |
0 |
0.264 |
153 |
|
[ZN]F:501 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
6 |
5 |
17481 |
32.7 |
-23.6 |
0.000 |
0 |
0 |
0 |
0.264 |
154 |
|
[ZN]L:501 |
1 |
1 |
98 |
f |
L |
x,y,z |
1_555 |
7 |
6 |
17475 |
32.4 |
-23.3 |
0.000 |
0 |
0 |
0 |
0.264 |
155 |
|
[ZN]J:501 |
1 |
1 |
98 |
f |
J |
x,y,z |
1_555 |
6 |
5 |
17484 |
31.5 |
-23.1 |
0.000 |
0 |
0 |
0 |
0.264 |
| Average: |
36.1 |
-26.0 |
0.000 |
0 |
0 |
0 |
0.264 |
| 87 |
156 |
|
[CA]I:504 |
1 |
1 |
85 |
f |
I |
x,y,z |
1_555 |
4 |
2 |
17355 |
37.0 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.024 |
| 88 |
157 |
|
[EDO]G:507 |
4 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
17429 |
33.3 |
0.9 |
0.932 |
2 |
0 |
0 |
0.000 |
| 89 |
158 |
|
J |
6 |
1 |
17484 |
f |
[EDO]B:507 |
x,y,z-1 |
1_554 |
3 |
1 |
185 |
31.0 |
0.6 |
0.670 |
0 |
0 |
0 |
0.000 |
| 90 |
159 |
|
I |
3 |
2 |
17355 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
4 |
2 |
17585 |
29.8 |
0.8 |
0.836 |
1 |
1 |
0 |
0.000 |
| 91 |
160 |
|
[CL]E:504 |
1 |
1 |
125 |
◊ |
A |
x,y-1,z |
1_545 |
2 |
1 |
17498 |
27.3 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 92 |
161 |
|
[PEG]D:511 |
3 |
1 |
259 |
f |
[EDO]D:508 |
x,y,z |
1_555 |
2 |
1 |
185 |
27.2 |
1.5 |
0.483 |
0 |
0 |
0 |
0.000 |
| 93 |
162 |
|
I |
4 |
2 |
17355 |
◊ |
G |
-x+1,y-1/2,-z |
2_645 |
3 |
1 |
17429 |
23.4 |
0.1 |
0.660 |
0 |
0 |
0 |
0.000 |
| 94 |
163 |
|
[CA]I:504 |
1 |
1 |
85 |
◊ |
D |
x,y,z |
1_555 |
4 |
3 |
17592 |
22.6 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 95 |
164 |
|
[PEG]D:511 |
3 |
1 |
259 |
f |
[BCT]D:504 |
x,y,z |
1_555 |
3 |
1 |
162 |
22.1 |
0.9 |
0.191 |
0 |
0 |
0 |
0.000 |
| 96 |
165 |
|
[PGE]A:509 |
3 |
1 |
312 |
f |
[BCT]A:505 |
x,y,z |
1_555 |
3 |
1 |
161 |
21.8 |
0.8 |
0.172 |
0 |
0 |
0 |
0.000 |
| 97 |
166 |
|
[PEG]E:509 |
3 |
1 |
254 |
f |
[BCT]E:505 |
x,y,z |
1_555 |
3 |
1 |
161 |
20.4 |
0.8 |
0.168 |
0 |
0 |
0 |
0.000 |
| 98 |
167 |
|
D |
6 |
3 |
17592 |
◊ |
L |
-x+1,y-1/2,-z |
2_645 |
3 |
3 |
17475 |
19.9 |
-0.1 |
0.512 |
0 |
0 |
0 |
0.000 |
| 99 |
168 |
|
H |
1 |
1 |
17585 |
◊ |
L |
-x,y-1/2,-z |
2_545 |
3 |
1 |
17475 |
18.7 |
0.4 |
0.826 |
0 |
0 |
0 |
0.000 |
| 100 |
169 |
|
[ZN]I:502 |
1 |
1 |
98 |
f |
[ZN]I:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
17.0 |
-13.6 |
0.000 |
0 |
0 |
0 |
0.044 |
| 101 |
170 |
|
[ZN]G:502 |
1 |
1 |
98 |
f |
[ZN]G:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.8 |
-13.4 |
0.000 |
0 |
0 |
0 |
0.067 |
| 102 |
171 |
|
[ZN]C:502 |
1 |
1 |
98 |
f |
[ZN]C:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.8 |
-13.4 |
0.000 |
0 |
0 |
0 |
0.039 |
| 103 |
172 |
|
[EDO]J:506 |
3 |
1 |
184 |
f |
[ZN]J:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.6 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.034 |
173 |
|
[EDO]J:506 |
3 |
1 |
184 |
f |
[ZN]J:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.8 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.034 |
| Average: |
16.2 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.034 |
| 104 |
174 |
|
[ZN]H:502 |
1 |
1 |
98 |
f |
[ZN]H:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.3 |
-13.1 |
0.000 |
0 |
0 |
0 |
0.042 |
| 105 |
175 |
|
[ZN]B:502 |
1 |
1 |
98 |
f |
[ZN]B:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.3 |
-13.0 |
0.000 |
0 |
0 |
0 |
0.038 |
| 106 |
176 |
|
[ZN]K:502 |
1 |
1 |
98 |
f |
[ZN]K:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.2 |
-12.9 |
0.000 |
0 |
0 |
0 |
0.040 |
| 107 |
177 |
|
[ZN]E:502 |
1 |
1 |
98 |
f |
[ZN]E:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.2 |
-12.9 |
0.000 |
0 |
0 |
0 |
0.042 |
| 108 |
178 |
|
[EDO]J:509 |
2 |
1 |
183 |
f |
[EDO]J:508 |
x,y,z |
1_555 |
3 |
1 |
184 |
16.1 |
0.9 |
1.000 |
0 |
0 |
0 |
0.000 |
| 109 |
179 |
|
[ZN]A:502 |
1 |
1 |
98 |
f |
[ZN]A:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.1 |
-12.8 |
0.000 |
0 |
0 |
0 |
0.037 |
| 110 |
180 |
|
[EDO]L:508 |
2 |
1 |
184 |
f |
[ZN]L:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.8 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.051 |
181 |
|
[EDO]L:508 |
2 |
1 |
184 |
f |
[ZN]L:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
14.9 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.051 |
182 |
|
[EDO]F:507 |
3 |
1 |
184 |
f |
[ZN]F:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.6 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.051 |
| Average: |
14.7 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.051 |
| 111 |
183 |
|
[ZN]L:502 |
1 |
1 |
98 |
f |
[ZN]L:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
14.7 |
-11.8 |
0.000 |
0 |
0 |
0 |
0.059 |
| 112 |
184 |
|
[ZN]F:502 |
1 |
1 |
98 |
f |
[ZN]F:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
14.7 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.038 |
| 113 |
185 |
|
[BCT]I:506 |
1 |
1 |
162 |
f |
[ZN]I:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
14.5 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.032 |
186 |
|
[BCT]H:504 |
1 |
1 |
161 |
f |
[ZN]H:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.5 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.032 |
187 |
|
[BCT]B:505 |
1 |
1 |
161 |
f |
[ZN]B:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.2 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.032 |
| Average: |
13.8 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.032 |
| 114 |
188 |
|
[ZN]J:502 |
1 |
1 |
98 |
f |
[ZN]J:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
14.3 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.035 |
| 115 |
189 |
|
[BCT]K:505 |
1 |
1 |
162 |
f |
[ZN]K:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
14.0 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.030 |
190 |
|
[BCT]E:505 |
1 |
1 |
161 |
f |
[ZN]E:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.5 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.030 |
191 |
|
[BCT]L:506 |
1 |
1 |
161 |
f |
[ZN]L:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
12.7 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.030 |
192 |
|
[BCT]D:504 |
1 |
1 |
162 |
f |
[ZN]D:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
11.2 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.030 |
| Average: |
12.9 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.030 |
| 116 |
193 |
|
[ZN]D:502 |
1 |
1 |
98 |
f |
[ZN]D:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.9 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.036 |
| 117 |
194 |
|
[BCT]C:505 |
1 |
1 |
161 |
f |
[ZN]C:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.8 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.029 |
195 |
|
[BCT]G:504 |
1 |
1 |
161 |
f |
[ZN]G:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.7 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.029 |
196 |
|
[BCT]A:505 |
1 |
1 |
161 |
f |
[ZN]A:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.0 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.029 |
197 |
|
[BCT]F:505 |
1 |
1 |
161 |
f |
[ZN]F:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
12.7 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.029 |
198 |
|
[BCT]J:504 |
1 |
1 |
162 |
f |
[ZN]J:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
12.0 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.029 |
| Average: |
13.1 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.029 |
| 118 |
199 |
|
[EDO]F:507 |
2 |
1 |
184 |
f |
[ZN]F:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.8 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.015 |
| 119 |
200 |
|
[EDO]D:508 |
3 |
1 |
185 |
f |
[ZN]D:501 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.4 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.015 |
| 120 |
201 |
|
[PEG]E:509 |
2 |
1 |
254 |
f |
[ZN]E:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
12.6 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.021 |
202 |
|
[PEG]D:511 |
1 |
1 |
259 |
f |
[ZN]D:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.1 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.021 |
| Average: |
11.3 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.021 |
| 121 |
203 |
|
[EDO]G:507 |
2 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
2 |
1 |
17585 |
12.5 |
0.0 |
0.589 |
0 |
0 |
0 |
0.000 |
| 122 |
204 |
|
[EDO]D:508 |
2 |
1 |
185 |
f |
[ZN]D:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
12.2 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.013 |
| 123 |
205 |
|
[PGE]A:509 |
3 |
1 |
312 |
f |
[ZN]A:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
11.9 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.010 |
| 124 |
206 |
|
[EDO]J:506 |
3 |
1 |
184 |
f |
[BCT]J:504 |
x,y,z |
1_555 |
3 |
1 |
162 |
11.7 |
0.5 |
0.395 |
0 |
0 |
0 |
0.000 |
| 125 |
207 |
|
[BCT]I:506 |
2 |
1 |
162 |
f |
[ZN]I:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.8 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.025 |
208 |
|
[BCT]H:504 |
2 |
1 |
161 |
f |
[ZN]H:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.4 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.025 |
209 |
|
[BCT]B:505 |
2 |
1 |
161 |
f |
[ZN]B:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.4 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.025 |
| Average: |
10.5 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.025 |
| 126 |
210 |
|
[BCT]K:505 |
2 |
1 |
162 |
f |
[ZN]K:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.7 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.023 |
211 |
|
[BCT]L:506 |
2 |
1 |
161 |
f |
[ZN]L:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.1 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.023 |
212 |
|
[BCT]E:505 |
2 |
1 |
161 |
f |
[ZN]E:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.8 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.023 |
| Average: |
10.2 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.023 |
| 127 |
213 |
|
[BCT]C:505 |
2 |
1 |
161 |
f |
[ZN]C:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.0 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.021 |
214 |
|
[BCT]A:505 |
2 |
1 |
161 |
f |
[ZN]A:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.0 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.021 |
215 |
|
[BCT]G:504 |
2 |
1 |
161 |
f |
[ZN]G:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.8 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.021 |
| Average: |
10.0 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.021 |
| 128 |
216 |
|
[BCT]F:505 |
2 |
1 |
161 |
f |
[ZN]F:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.0 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.012 |
217 |
|
[BCT]J:504 |
2 |
1 |
162 |
f |
[ZN]J:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.8 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.012 |
| Average: |
9.9 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.012 |
| 129 |
218 |
|
[EDO]F:507 |
2 |
1 |
184 |
◊ |
[BCT]F:506 |
x,y,z |
1_555 |
1 |
1 |
160 |
10.0 |
0.4 |
0.500 |
0 |
0 |
0 |
0.000 |
| 130 |
219 |
|
[BCT]D:506 |
3 |
1 |
163 |
f |
[CA]I:504 |
x,y,z |
1_555 |
1 |
1 |
85 |
9.7 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.005 |
| 131 |
220 |
|
[EDO]F:507 |
3 |
1 |
184 |
f |
[BCT]F:505 |
x,y,z |
1_555 |
2 |
1 |
161 |
8.6 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
| 132 |
221 |
|
[BCT]D:504 |
2 |
1 |
162 |
f |
[ZN]D:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
8.1 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.009 |
| 133 |
222 |
|
[EDO]L:508 |
3 |
1 |
184 |
f |
[BCT]L:506 |
x,y,z |
1_555 |
2 |
1 |
161 |
8.0 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
| 134 |
223 |
|
[BCT]F:506 |
1 |
1 |
160 |
◊ |
[BCT]F:505 |
x,y,z |
1_555 |
1 |
1 |
161 |
5.3 |
0.1 |
0.250 |
0 |
0 |
0 |
0.000 |
| 135 |
224 |
|
[BCT]D:506 |
3 |
1 |
163 |
f |
I |
x,y,z |
1_555 |
4 |
2 |
17355 |
5.1 |
-0.1 |
0.312 |
0 |
0 |
0 |
0.000 |
| 136 |
225 |
|
[PEG]D:511 |
2 |
1 |
259 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
17550 |
4.4 |
0.1 |
0.259 |
0 |
0 |
0 |
0.000 |
| 137 |
226 |
|
[EDO]D:508 |
3 |
1 |
185 |
f |
[BCT]D:504 |
x,y,z |
1_555 |
2 |
1 |
162 |
4.1 |
0.2 |
0.791 |
0 |
0 |
0 |
0.000 |
| 138 |
227 |
|
[CL]L:504 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
17429 |
3.7 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.002 |
| 139 |
228 |
|
[PGE]A:509 |
1 |
1 |
312 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
17481 |
2.8 |
-0.1 |
0.277 |
0 |
0 |
0 |
0.000 |
| 140 |
229 |
|
B |
1 |
1 |
17534 |
◊ |
K |
-x,y-1/2,-z |
2_545 |
1 |
1 |
17414 |
1.7 |
-0.0 |
0.568 |
0 |
0 |
0 |
0.000 |
| 141 |
230 |
|
[BCT]D:505 |
1 |
1 |
160 |
f |
E |
x,y,z |
1_555 |
1 |
1 |
17641 |
1.1 |
0.1 |
0.435 |
0 |
0 |
0 |
0.000 |
| 142 |
231 |
|
[BCT]F:506 |
1 |
1 |
160 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
17498 |
0.5 |
-0.0 |
0.368 |
0 |
0 |
0 |
0.000 |
| 143 |
232 |
|
G |
1 |
1 |
17429 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
17498 |
0.2 |
0.0 |
0.641 |
0 |
0 |
0 |
0.000 |
|