| ## |
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 |
170 |
54 |
16633 |
◊ |
C |
x,y,z |
1_555 |
172 |
51 |
8407 |
1641.7 |
-6.4 |
0.566 |
34 |
12 |
0 |
1.000 |
2 |
|
B |
172 |
52 |
16588 |
◊ |
A |
x,y,z |
1_555 |
171 |
49 |
8401 |
1613.6 |
-6.9 |
0.502 |
33 |
10 |
0 |
1.000 |
3 |
|
H |
171 |
55 |
16254 |
◊ |
G |
x,y,z |
1_555 |
173 |
50 |
8212 |
1604.8 |
-8.5 |
0.488 |
32 |
11 |
0 |
1.000 |
4 |
|
F |
171 |
55 |
16708 |
◊ |
E |
x,y,z |
1_555 |
169 |
48 |
8238 |
1594.0 |
-7.3 |
0.576 |
30 |
12 |
0 |
1.000 |
5 |
|
J |
152 |
50 |
15868 |
◊ |
I |
x,y,z |
1_555 |
166 |
49 |
7944 |
1511.4 |
-9.1 |
0.749 |
27 |
8 |
0 |
1.000 |
6 |
|
L |
154 |
48 |
14983 |
◊ |
K |
x,y,z |
1_555 |
158 |
48 |
8062 |
1464.9 |
-12.7 |
0.521 |
21 |
9 |
0 |
1.000 |
| Average: |
1571.7 |
-8.5 |
0.567 |
30 |
10 |
0 |
1.000 |
| 2 |
7 |
|
B |
58 |
15 |
16588 |
◊ |
H |
x-1/2,-y+1/2,-z |
4_455 |
57 |
13 |
16254 |
513.7 |
-3.5 |
0.564 |
4 |
2 |
0 |
0.003 |
8 |
|
F |
54 |
13 |
16708 |
◊ |
L |
x-1/2,-y+1/2,-z-1 |
4_454 |
55 |
13 |
14983 |
471.7 |
-3.1 |
0.680 |
3 |
2 |
0 |
0.003 |
| Average: |
492.7 |
-3.3 |
0.622 |
4 |
2 |
0 |
0.003 |
| 3 |
9 |
|
H |
45 |
13 |
16254 |
◊ |
B |
x,y,z |
1_555 |
47 |
13 |
16588 |
473.0 |
-10.5 |
0.043 |
0 |
0 |
0 |
0.042 |
10 |
|
F |
48 |
13 |
16708 |
◊ |
D |
x,y,z |
1_555 |
46 |
13 |
16633 |
467.7 |
-10.3 |
0.063 |
0 |
0 |
0 |
0.042 |
11 |
|
J |
44 |
13 |
15868 |
◊ |
J |
-x,-y,z |
2_555 |
44 |
13 |
15868 |
463.0 |
-9.9 |
0.108 |
0 |
0 |
0 |
0.042 |
12 |
|
L |
47 |
13 |
14983 |
◊ |
L |
-x,-y,z |
2_555 |
47 |
13 |
14983 |
445.2 |
-9.6 |
0.154 |
0 |
0 |
0 |
0.042 |
| Average: |
462.2 |
-10.1 |
0.092 |
0 |
0 |
0 |
0.042 |
| 4 |
13 |
|
J |
49 |
14 |
15868 |
◊ |
K |
x,y,z |
1_555 |
46 |
15 |
8062 |
460.7 |
-3.1 |
0.591 |
5 |
2 |
0 |
0.064 |
14 |
|
H |
51 |
14 |
16254 |
◊ |
E |
x,y,z |
1_555 |
47 |
15 |
8238 |
451.9 |
-3.1 |
0.441 |
4 |
2 |
0 |
0.064 |
15 |
|
F |
50 |
14 |
16708 |
◊ |
G |
x,y,z |
1_555 |
47 |
16 |
8212 |
451.1 |
-3.2 |
0.473 |
4 |
2 |
0 |
0.064 |
16 |
|
L |
48 |
14 |
14983 |
◊ |
I |
x,y,z |
1_555 |
45 |
15 |
7944 |
418.6 |
-4.8 |
0.434 |
2 |
0 |
0 |
0.064 |
| Average: |
445.6 |
-3.5 |
0.485 |
4 |
2 |
0 |
0.064 |
| 5 |
17 |
|
D |
47 |
15 |
16633 |
◊ |
A |
x,y,z |
1_555 |
47 |
16 |
8401 |
451.5 |
-2.9 |
0.431 |
3 |
2 |
0 |
0.048 |
18 |
|
B |
49 |
15 |
16588 |
◊ |
C |
x,y,z |
1_555 |
44 |
14 |
8407 |
440.9 |
-3.0 |
0.431 |
4 |
2 |
0 |
0.048 |
| Average: |
446.2 |
-2.9 |
0.431 |
4 |
2 |
0 |
0.048 |
| 6 |
19 |
|
J |
29 |
8 |
15868 |
◊ |
D |
-x,-y,z |
2_555 |
31 |
8 |
16633 |
327.1 |
-4.7 |
0.284 |
2 |
0 |
0 |
0.205 |
| 7 |
20 |
|
G |
37 |
12 |
8212 |
◊ |
G |
-x,-y,z |
2_555 |
37 |
12 |
8212 |
325.7 |
3.5 |
0.877 |
4 |
6 |
0 |
0.000 |
| 8 |
21 |
|
D |
36 |
11 |
16633 |
◊ |
B |
-x,-y+1,z |
2_565 |
44 |
13 |
16588 |
319.4 |
-0.5 |
0.746 |
6 |
0 |
0 |
0.000 |
| 9 |
22 |
|
F |
26 |
6 |
16708 |
◊ |
D |
x-1,y,z |
1_455 |
25 |
7 |
16633 |
208.8 |
-1.0 |
0.611 |
3 |
0 |
0 |
0.000 |
| 10 |
23 |
|
[NAG]H:905 |
13 |
1 |
362 |
cf |
H |
x,y,z |
1_555 |
26 |
10 |
16254 |
179.7 |
4.3 |
0.458 |
1 |
0 |
0 |
0.000 |
24 |
|
[NAG]D:905 |
12 |
1 |
362 |
cf |
D |
x,y,z |
1_555 |
27 |
10 |
16633 |
179.4 |
4.3 |
0.493 |
1 |
0 |
0 |
0.000 |
25 |
|
[NAG]B:905 |
13 |
1 |
363 |
cf |
B |
x,y,z |
1_555 |
26 |
10 |
16588 |
179.2 |
4.3 |
0.447 |
1 |
0 |
0 |
0.000 |
26 |
|
[NAG]F:905 |
12 |
1 |
362 |
cf |
F |
x,y,z |
1_555 |
26 |
10 |
16708 |
178.2 |
4.3 |
0.494 |
1 |
0 |
0 |
0.000 |
27 |
|
[NAG]L:905 |
13 |
1 |
359 |
cf |
L |
x,y,z |
1_555 |
23 |
9 |
14983 |
173.1 |
4.5 |
0.512 |
1 |
0 |
0 |
0.000 |
28 |
|
[NAG]J:905 |
11 |
1 |
361 |
cf |
J |
x,y,z |
1_555 |
20 |
8 |
15868 |
141.2 |
4.1 |
0.511 |
1 |
0 |
0 |
0.000 |
| Average: |
171.8 |
4.3 |
0.486 |
1 |
0 |
0 |
0.000 |
| 11 |
29 |
|
[NAG]H:907 |
11 |
1 |
363 |
cf |
H |
x,y,z |
1_555 |
19 |
7 |
16254 |
162.4 |
4.6 |
0.550 |
1 |
0 |
0 |
0.000 |
30 |
|
[NAG]F:907 |
11 |
1 |
363 |
cf |
F |
x,y,z |
1_555 |
17 |
7 |
16708 |
155.6 |
4.0 |
0.509 |
1 |
0 |
0 |
0.000 |
31 |
|
[NAG]L:907 |
11 |
1 |
363 |
cf |
L |
x,y,z |
1_555 |
15 |
7 |
14983 |
155.1 |
4.1 |
0.517 |
1 |
0 |
0 |
0.000 |
32 |
|
[NAG]B:907 |
11 |
1 |
361 |
cf |
B |
x,y,z |
1_555 |
15 |
7 |
16588 |
154.3 |
3.9 |
0.494 |
2 |
0 |
0 |
0.000 |
33 |
|
[NAG]D:907 |
11 |
1 |
363 |
cf |
D |
x,y,z |
1_555 |
16 |
7 |
16633 |
150.6 |
3.9 |
0.482 |
1 |
0 |
0 |
0.000 |
34 |
|
[NAG]J:907 |
11 |
1 |
363 |
cf |
J |
x,y,z |
1_555 |
15 |
7 |
15868 |
148.2 |
3.9 |
0.501 |
1 |
0 |
0 |
0.000 |
| Average: |
154.4 |
4.1 |
0.509 |
1 |
0 |
0 |
0.000 |
| 12 |
35 |
|
[NAG]D:911 |
11 |
1 |
362 |
cf |
D |
x,y,z |
1_555 |
20 |
9 |
16633 |
147.4 |
4.0 |
0.494 |
1 |
0 |
0 |
0.000 |
36 |
|
[NAG]J:911 |
11 |
1 |
361 |
cf |
J |
x,y,z |
1_555 |
21 |
9 |
15868 |
145.0 |
3.9 |
0.549 |
1 |
0 |
0 |
0.000 |
37 |
|
[NAG]B:911 |
11 |
1 |
364 |
cf |
B |
x,y,z |
1_555 |
20 |
9 |
16588 |
143.3 |
4.0 |
0.506 |
1 |
0 |
0 |
0.000 |
38 |
|
[NAG]L:911 |
11 |
1 |
362 |
cf |
L |
x,y,z |
1_555 |
20 |
9 |
14983 |
143.0 |
4.0 |
0.557 |
1 |
0 |
0 |
0.000 |
39 |
|
[NAG]H:911 |
11 |
1 |
361 |
cf |
H |
x,y,z |
1_555 |
21 |
9 |
16254 |
142.2 |
4.0 |
0.508 |
1 |
0 |
0 |
0.000 |
40 |
|
[NAG]F:911 |
11 |
1 |
359 |
cf |
F |
x,y,z |
1_555 |
21 |
9 |
16708 |
142.1 |
3.9 |
0.514 |
1 |
0 |
0 |
0.000 |
| Average: |
143.8 |
4.0 |
0.521 |
1 |
0 |
0 |
0.000 |
| 13 |
41 |
|
[NAG]L:909 |
12 |
1 |
364 |
cf |
L |
x,y,z |
1_555 |
17 |
6 |
14983 |
131.5 |
4.3 |
0.479 |
2 |
0 |
0 |
0.000 |
42 |
|
[NAG]B:909 |
12 |
1 |
361 |
cf |
B |
x,y,z |
1_555 |
17 |
6 |
16588 |
130.5 |
4.4 |
0.472 |
2 |
0 |
0 |
0.000 |
43 |
|
[NAG]H:909 |
12 |
1 |
361 |
cf |
H |
x,y,z |
1_555 |
18 |
6 |
16254 |
129.9 |
4.2 |
0.458 |
2 |
0 |
0 |
0.000 |
44 |
|
[NAG]D:909 |
12 |
1 |
363 |
cf |
D |
x,y,z |
1_555 |
19 |
6 |
16633 |
129.8 |
4.2 |
0.463 |
1 |
0 |
0 |
0.000 |
45 |
|
[NAG]J:909 |
10 |
1 |
363 |
cf |
J |
x,y,z |
1_555 |
16 |
6 |
15868 |
114.1 |
3.7 |
0.504 |
1 |
0 |
0 |
0.000 |
| Average: |
127.2 |
4.2 |
0.475 |
2 |
0 |
0 |
0.000 |
| 14 |
46 |
|
[NAG]F:909 |
12 |
1 |
364 |
cf |
F |
x,y,z |
1_555 |
18 |
6 |
16708 |
129.7 |
3.9 |
0.405 |
3 |
0 |
0 |
0.000 |
| 15 |
47 |
|
J |
15 |
4 |
15868 |
◊ |
H |
-x,-y,z |
2_555 |
17 |
5 |
16254 |
126.7 |
-1.0 |
0.573 |
1 |
0 |
0 |
0.000 |
| 16 |
48 |
|
B |
13 |
4 |
16588 |
◊ |
G |
x-1/2,-y+1/2,-z |
4_455 |
16 |
7 |
8212 |
117.1 |
-0.6 |
0.552 |
1 |
1 |
0 |
0.011 |
49 |
|
E |
5 |
3 |
8238 |
◊ |
L |
x-1/2,-y+1/2,-z-1 |
4_454 |
6 |
2 |
14983 |
31.9 |
-0.0 |
0.579 |
0 |
1 |
0 |
0.011 |
| Average: |
74.5 |
-0.3 |
0.566 |
1 |
1 |
0 |
0.011 |
| 17 |
50 |
|
[NAG]F:906 |
11 |
1 |
364 |
f |
F |
x,y,z |
1_555 |
14 |
6 |
16708 |
115.4 |
1.6 |
0.229 |
1 |
0 |
0 |
0.000 |
51 |
|
[NAG]D:906 |
11 |
1 |
362 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
16633 |
114.4 |
1.6 |
0.227 |
0 |
0 |
0 |
0.000 |
52 |
|
[NAG]H:906 |
11 |
1 |
363 |
f |
H |
x,y,z |
1_555 |
15 |
6 |
16254 |
114.4 |
1.5 |
0.218 |
0 |
0 |
0 |
0.000 |
53 |
|
[NAG]B:906 |
11 |
1 |
365 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
16588 |
109.1 |
1.6 |
0.222 |
0 |
0 |
0 |
0.000 |
54 |
|
[NAG]L:906 |
11 |
1 |
365 |
f |
L |
x,y,z |
1_555 |
13 |
6 |
14983 |
96.5 |
1.2 |
0.215 |
0 |
0 |
0 |
0.000 |
| Average: |
110.0 |
1.5 |
0.222 |
0 |
0 |
0 |
0.000 |
| 18 |
55 |
|
[SO4]C:204 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
22 |
8 |
8407 |
114.9 |
-17.7 |
0.580 |
2 |
0 |
0 |
0.178 |
| 19 |
56 |
|
[NAG]B:901 |
11 |
1 |
363 |
cf |
B |
x,y,z |
1_555 |
17 |
6 |
16588 |
111.6 |
2.9 |
0.347 |
1 |
0 |
0 |
0.000 |
57 |
|
[NAG]H:901 |
11 |
1 |
362 |
cf |
H |
x,y,z |
1_555 |
14 |
4 |
16254 |
104.0 |
2.9 |
0.339 |
1 |
0 |
0 |
0.000 |
| Average: |
107.8 |
2.9 |
0.343 |
1 |
0 |
0 |
0.000 |
| 20 |
58 |
|
[SO4]A:202 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
8401 |
109.2 |
-16.8 |
0.622 |
1 |
0 |
0 |
0.218 |
| 21 |
59 |
|
[NAG]F:901 |
8 |
1 |
366 |
cf |
F |
x,y,z |
1_555 |
15 |
5 |
16708 |
107.2 |
2.6 |
0.389 |
3 |
0 |
0 |
0.000 |
| 22 |
60 |
|
[NAG]H:903 |
10 |
1 |
364 |
cf |
H |
x,y,z |
1_555 |
12 |
4 |
16254 |
103.5 |
3.1 |
0.401 |
1 |
0 |
0 |
0.000 |
| 23 |
61 |
|
[NAG]B:903 |
10 |
1 |
364 |
cf |
B |
x,y,z |
1_555 |
13 |
4 |
16588 |
101.4 |
3.0 |
0.378 |
0 |
0 |
0 |
0.000 |
| 24 |
62 |
|
[NAG]D:903 |
9 |
1 |
363 |
cf |
D |
x,y,z |
1_555 |
13 |
4 |
16633 |
101.0 |
3.2 |
0.433 |
1 |
0 |
0 |
0.000 |
| 25 |
63 |
|
[SO4]D:419 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
17 |
7 |
16633 |
96.7 |
-14.3 |
0.812 |
1 |
0 |
0 |
0.545 |
| 26 |
64 |
|
[SO4]B:824 |
5 |
1 |
185 |
f |
G |
x-1/2,-y+1/2,-z |
4_455 |
15 |
7 |
8212 |
95.5 |
-13.6 |
0.626 |
0 |
0 |
0 |
0.164 |
| 27 |
65 |
|
[SO4]C:201 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
8407 |
94.7 |
-14.0 |
0.849 |
6 |
0 |
0 |
0.159 |
| 28 |
66 |
|
[SO4]I:201 |
5 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
11 |
5 |
7944 |
94.1 |
-14.2 |
0.836 |
5 |
0 |
0 |
0.860 |
| 29 |
67 |
|
[SO4]F:822 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
16 |
6 |
16708 |
93.8 |
-12.9 |
0.786 |
1 |
0 |
0 |
0.169 |
| 30 |
68 |
|
[SO4]G:201 |
5 |
1 |
187 |
f |
G |
x,y,z |
1_555 |
10 |
5 |
8212 |
93.4 |
-14.0 |
0.819 |
7 |
0 |
0 |
0.207 |
| 31 |
69 |
|
[SO4]K:201 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
9 |
5 |
8062 |
93.1 |
-13.6 |
0.886 |
6 |
0 |
0 |
0.539 |
| 32 |
70 |
|
[SO4]A:201 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
8401 |
92.6 |
-13.9 |
0.758 |
5 |
0 |
0 |
0.203 |
| 33 |
71 |
|
[SO4]E:201 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
10 |
5 |
8238 |
91.3 |
-13.5 |
0.768 |
5 |
0 |
0 |
0.200 |
| 34 |
72 |
|
[NAG]F:903 |
9 |
1 |
365 |
cf |
F |
x,y,z |
1_555 |
10 |
4 |
16708 |
91.0 |
2.6 |
0.397 |
0 |
0 |
0 |
0.000 |
| 35 |
73 |
|
[NAG]J:903 |
11 |
1 |
366 |
cf |
J |
x,y,z |
1_555 |
9 |
3 |
15868 |
90.8 |
1.2 |
0.199 |
0 |
0 |
0 |
0.000 |
| 36 |
74 |
|
[SO4]C:203 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
17 |
5 |
8407 |
90.7 |
-14.1 |
0.722 |
4 |
0 |
0 |
0.152 |
| 37 |
75 |
|
[MAN]F:957 |
6 |
1 |
291 |
◊ |
D |
x,y,z |
1_555 |
13 |
4 |
16633 |
88.9 |
1.9 |
0.379 |
2 |
0 |
0 |
0.000 |
| 38 |
76 |
|
[SO4]F:821 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
13 |
4 |
16708 |
87.6 |
-12.5 |
0.647 |
2 |
0 |
0 |
0.170 |
| 39 |
77 |
|
[FUC]B:998 |
8 |
1 |
284 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
16588 |
87.2 |
1.3 |
0.275 |
0 |
0 |
0 |
0.000 |
78 |
|
[FUC]D:998 |
7 |
1 |
280 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
16633 |
81.6 |
1.8 |
0.437 |
0 |
0 |
0 |
0.000 |
| Average: |
84.4 |
1.5 |
0.356 |
0 |
0 |
0 |
0.000 |
| 40 |
79 |
|
[SO4]H:819 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
13 |
5 |
16254 |
84.0 |
-12.8 |
0.779 |
3 |
0 |
0 |
0.157 |
| 41 |
80 |
|
I |
10 |
5 |
7944 |
◊ |
E |
x,y,z |
1_555 |
11 |
6 |
8238 |
83.7 |
0.4 |
0.682 |
1 |
0 |
0 |
0.000 |
| 42 |
81 |
|
[SO4]J:413 |
5 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
12 |
4 |
15868 |
83.3 |
-10.4 |
0.927 |
3 |
0 |
0 |
0.618 |
| 43 |
82 |
|
[SO4]B:822 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
16588 |
82.7 |
-12.6 |
0.775 |
4 |
0 |
0 |
0.181 |
| 44 |
83 |
|
[NAG]B:902 |
7 |
1 |
363 |
cf |
B |
x,y,z |
1_555 |
11 |
3 |
16588 |
81.8 |
2.6 |
0.479 |
0 |
0 |
0 |
0.000 |
| 45 |
84 |
|
[SO4]B:820 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
16 |
4 |
16588 |
81.6 |
-10.8 |
0.672 |
3 |
0 |
0 |
0.153 |
| 46 |
85 |
|
[SO4]G:202 |
5 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
13 |
6 |
8212 |
81.0 |
-11.1 |
0.798 |
1 |
0 |
0 |
0.139 |
| 47 |
86 |
|
[SO4]F:825 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
9 |
4 |
16708 |
81.0 |
-11.3 |
0.840 |
4 |
0 |
0 |
0.166 |
| 48 |
87 |
|
[SO4]H:820 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
12 |
5 |
16254 |
80.5 |
-11.6 |
0.807 |
0 |
0 |
0 |
0.129 |
| 49 |
88 |
|
[MAN]F:959 |
8 |
1 |
293 |
◊ |
J |
x,y,z |
1_555 |
12 |
6 |
15868 |
79.7 |
1.4 |
0.362 |
0 |
0 |
0 |
0.000 |
| 50 |
89 |
|
[SO4]D:424 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
10 |
3 |
16633 |
79.5 |
-10.2 |
0.821 |
2 |
0 |
0 |
0.411 |
| 51 |
90 |
|
[SO4]H:817 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
12 |
4 |
16254 |
79.4 |
-11.2 |
0.575 |
2 |
0 |
0 |
0.134 |
| 52 |
91 |
|
[SO4]B:823 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
16588 |
78.9 |
-11.0 |
0.870 |
6 |
0 |
0 |
0.173 |
| 53 |
92 |
|
[SO4]L:412 |
5 |
1 |
184 |
f |
L |
x,y,z |
1_555 |
10 |
4 |
14983 |
78.6 |
-10.3 |
0.861 |
2 |
0 |
0 |
0.369 |
| 54 |
93 |
|
[NAG]L:906 |
9 |
1 |
365 |
cf |
[NAG]L:905 |
x,y,z |
1_555 |
8 |
1 |
359 |
78.1 |
2.2 |
0.092 |
1 |
0 |
0 |
0.000 |
94 |
|
[NAG]B:906 |
8 |
1 |
365 |
cf |
[NAG]B:905 |
x,y,z |
1_555 |
7 |
1 |
363 |
77.9 |
2.2 |
0.108 |
1 |
0 |
0 |
0.000 |
95 |
|
[NAG]H:906 |
9 |
1 |
363 |
cf |
[NAG]H:905 |
x,y,z |
1_555 |
7 |
1 |
362 |
77.1 |
2.2 |
0.097 |
1 |
0 |
0 |
0.000 |
96 |
|
[NAG]F:906 |
9 |
1 |
364 |
cf |
[NAG]F:905 |
x,y,z |
1_555 |
7 |
1 |
362 |
77.0 |
2.2 |
0.093 |
1 |
0 |
0 |
0.000 |
97 |
|
[NAG]D:906 |
9 |
1 |
362 |
cf |
[NAG]D:905 |
x,y,z |
1_555 |
7 |
1 |
362 |
76.5 |
2.1 |
0.089 |
1 |
0 |
0 |
0.000 |
| Average: |
77.3 |
2.2 |
0.096 |
1 |
0 |
0 |
0.000 |
| 55 |
98 |
|
[SO4]D:425 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
16633 |
77.7 |
-9.1 |
0.972 |
3 |
0 |
0 |
0.386 |
| 56 |
99 |
|
[NAG]J:906 |
9 |
1 |
361 |
cf |
[NAG]J:905 |
x,y,z |
1_555 |
6 |
1 |
361 |
77.0 |
2.2 |
0.104 |
1 |
0 |
0 |
0.000 |
| 57 |
100 |
|
[NAG]B:910 |
8 |
1 |
366 |
cf |
[NAG]B:909 |
x,y,z |
1_555 |
7 |
1 |
361 |
77.0 |
2.0 |
0.109 |
1 |
0 |
0 |
0.000 |
101 |
|
[NAG]D:910 |
7 |
1 |
364 |
cf |
[NAG]D:909 |
x,y,z |
1_555 |
7 |
1 |
363 |
76.9 |
2.0 |
0.124 |
1 |
0 |
0 |
0.000 |
102 |
|
[NAG]H:910 |
8 |
1 |
365 |
cf |
[NAG]H:909 |
x,y,z |
1_555 |
7 |
1 |
361 |
76.8 |
2.0 |
0.109 |
1 |
0 |
0 |
0.000 |
103 |
|
[NAG]J:910 |
8 |
1 |
365 |
cf |
[NAG]J:909 |
x,y,z |
1_555 |
7 |
1 |
363 |
76.2 |
2.0 |
0.099 |
1 |
0 |
0 |
0.000 |
| Average: |
76.7 |
2.0 |
0.110 |
1 |
0 |
0 |
0.000 |
| 58 |
104 |
|
[SO4]H:821 |
4 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
11 |
4 |
16254 |
76.7 |
-10.2 |
0.884 |
3 |
0 |
0 |
0.128 |
| 59 |
105 |
|
[NAG]L:910 |
8 |
1 |
365 |
cf |
[NAG]L:909 |
x,y,z |
1_555 |
6 |
1 |
364 |
76.3 |
1.9 |
0.120 |
1 |
0 |
0 |
0.000 |
| 60 |
106 |
|
[NAG]F:910 |
9 |
1 |
362 |
cf |
[NAG]F:909 |
x,y,z |
1_555 |
7 |
1 |
364 |
75.9 |
1.7 |
0.075 |
1 |
0 |
0 |
0.000 |
| 61 |
107 |
|
[BMA]D:951 |
8 |
1 |
294 |
f |
D |
x,y,z |
1_555 |
8 |
2 |
16633 |
75.7 |
0.7 |
0.198 |
1 |
0 |
0 |
0.000 |
108 |
|
[BMA]H:951 |
8 |
1 |
291 |
f |
H |
x,y,z |
1_555 |
8 |
2 |
16254 |
75.2 |
0.6 |
0.199 |
0 |
0 |
0 |
0.000 |
109 |
|
[BMA]B:951 |
8 |
1 |
290 |
f |
B |
x,y,z |
1_555 |
8 |
2 |
16588 |
71.6 |
0.7 |
0.196 |
0 |
0 |
0 |
0.000 |
| Average: |
74.2 |
0.6 |
0.198 |
0 |
0 |
0 |
0.000 |
| 62 |
110 |
|
[SO4]H:818 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
10 |
6 |
16254 |
74.9 |
-10.4 |
0.903 |
1 |
0 |
0 |
0.121 |
| 63 |
111 |
|
[NAG]B:908 |
9 |
1 |
366 |
cf |
[NAG]B:907 |
x,y,z |
1_555 |
7 |
1 |
361 |
74.7 |
2.0 |
0.104 |
1 |
0 |
0 |
0.000 |
112 |
|
[NAG]L:908 |
8 |
1 |
362 |
cf |
[NAG]L:907 |
x,y,z |
1_555 |
6 |
1 |
363 |
74.6 |
2.0 |
0.129 |
1 |
0 |
0 |
0.000 |
113 |
|
[NAG]F:908 |
7 |
1 |
364 |
cf |
[NAG]F:907 |
x,y,z |
1_555 |
6 |
1 |
363 |
74.4 |
2.0 |
0.149 |
1 |
0 |
0 |
0.000 |
114 |
|
[NAG]J:908 |
9 |
1 |
365 |
cf |
[NAG]J:907 |
x,y,z |
1_555 |
6 |
1 |
363 |
74.3 |
1.9 |
0.113 |
1 |
0 |
0 |
0.000 |
115 |
|
[NAG]D:908 |
8 |
1 |
365 |
cf |
[NAG]D:907 |
x,y,z |
1_555 |
6 |
1 |
363 |
74.0 |
1.9 |
0.121 |
1 |
0 |
0 |
0.000 |
116 |
|
[NAG]H:908 |
8 |
1 |
364 |
cf |
[NAG]H:907 |
x,y,z |
1_555 |
6 |
1 |
363 |
73.4 |
1.9 |
0.121 |
1 |
0 |
0 |
0.000 |
| Average: |
74.2 |
1.9 |
0.122 |
1 |
0 |
0 |
0.000 |
| 64 |
117 |
|
[BMA]F:951 |
8 |
1 |
293 |
f |
F |
x,y,z |
1_555 |
6 |
2 |
16708 |
74.4 |
0.9 |
0.204 |
0 |
0 |
0 |
0.000 |
| 65 |
118 |
|
[SO4]B:821 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
16588 |
74.2 |
-9.9 |
0.924 |
2 |
0 |
0 |
0.136 |
| 66 |
119 |
|
[NAG]B:904 |
9 |
1 |
364 |
cf |
[NAG]B:903 |
x,y,z |
1_555 |
7 |
1 |
364 |
73.5 |
1.7 |
0.089 |
0 |
0 |
0 |
0.000 |
| 67 |
120 |
|
[SO4]F:824 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
8 |
4 |
16708 |
73.4 |
-10.0 |
0.925 |
2 |
0 |
0 |
0.139 |
| 68 |
121 |
|
[SO4]D:421 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
9 |
4 |
16633 |
73.3 |
-10.6 |
0.806 |
2 |
0 |
0 |
0.424 |
| 69 |
122 |
|
J |
9 |
3 |
15868 |
◊ |
F |
x,y,z |
1_555 |
8 |
4 |
16708 |
72.5 |
-3.1 |
0.095 |
0 |
0 |
0 |
0.000 |
| 70 |
123 |
|
[NAG]D:902 |
8 |
1 |
357 |
cf |
D |
x,y,z |
1_555 |
7 |
3 |
16633 |
72.0 |
2.1 |
0.362 |
0 |
0 |
0 |
0.000 |
| 71 |
124 |
|
B |
10 |
3 |
16588 |
◊ |
B |
-x-1,-y+1,z |
2_465 |
10 |
3 |
16588 |
71.5 |
-0.5 |
0.578 |
0 |
0 |
0 |
0.000 |
| 72 |
125 |
|
[FUC]L:999 |
6 |
1 |
282 |
◊ |
K |
x,y,z |
1_555 |
9 |
3 |
8062 |
71.3 |
0.8 |
0.329 |
0 |
0 |
0 |
0.000 |
126 |
|
[FUC]H:999 |
6 |
1 |
282 |
◊ |
G |
x,y,z |
1_555 |
9 |
3 |
8212 |
69.9 |
0.7 |
0.220 |
0 |
0 |
0 |
0.000 |
127 |
|
[FUC]B:999 |
6 |
1 |
281 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
8401 |
68.4 |
0.9 |
0.311 |
0 |
0 |
0 |
0.000 |
128 |
|
[FUC]F:999 |
6 |
1 |
278 |
◊ |
E |
x,y,z |
1_555 |
8 |
3 |
8238 |
67.9 |
0.8 |
0.289 |
0 |
0 |
0 |
0.000 |
129 |
|
[FUC]D:999 |
6 |
1 |
283 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
8407 |
65.6 |
0.8 |
0.250 |
0 |
0 |
0 |
0.000 |
130 |
|
[FUC]J:999 |
6 |
1 |
280 |
◊ |
I |
x,y,z |
1_555 |
7 |
3 |
7944 |
62.4 |
0.8 |
0.274 |
0 |
0 |
0 |
0.000 |
| Average: |
67.6 |
0.8 |
0.279 |
0 |
0 |
0 |
0.000 |
| 73 |
131 |
|
[NAG]B:912 |
9 |
1 |
364 |
cf |
[NAG]B:911 |
x,y,z |
1_555 |
7 |
1 |
364 |
70.9 |
1.5 |
0.083 |
0 |
0 |
0 |
0.000 |
132 |
|
[NAG]L:912 |
9 |
1 |
361 |
cf |
[NAG]L:911 |
x,y,z |
1_555 |
7 |
1 |
362 |
70.8 |
1.6 |
0.083 |
0 |
0 |
0 |
0.000 |
133 |
|
[NAG]J:912 |
8 |
1 |
363 |
cf |
[NAG]J:911 |
x,y,z |
1_555 |
7 |
1 |
361 |
70.7 |
1.5 |
0.096 |
0 |
0 |
0 |
0.000 |
134 |
|
[NAG]F:912 |
10 |
1 |
363 |
cf |
[NAG]F:911 |
x,y,z |
1_555 |
7 |
1 |
359 |
70.6 |
1.5 |
0.074 |
0 |
0 |
0 |
0.000 |
135 |
|
[NAG]D:912 |
9 |
1 |
364 |
cf |
[NAG]D:911 |
x,y,z |
1_555 |
7 |
1 |
362 |
70.6 |
1.5 |
0.078 |
0 |
0 |
0 |
0.000 |
136 |
|
[NAG]H:912 |
9 |
1 |
365 |
cf |
[NAG]H:911 |
x,y,z |
1_555 |
7 |
1 |
361 |
70.2 |
1.5 |
0.083 |
0 |
0 |
0 |
0.000 |
| Average: |
70.6 |
1.5 |
0.083 |
0 |
0 |
0 |
0.000 |
| 74 |
137 |
|
[SO4]C:202 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
8407 |
69.3 |
-10.1 |
0.706 |
2 |
0 |
0 |
0.105 |
| 75 |
138 |
|
[BMA]B:956 |
6 |
1 |
292 |
cf |
[NAG]B:910 |
x,y,z |
1_555 |
5 |
1 |
366 |
68.9 |
1.2 |
0.124 |
0 |
0 |
0 |
0.000 |
| 76 |
139 |
|
[SO4]E:203 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
12 |
4 |
8238 |
65.9 |
-8.9 |
0.722 |
2 |
0 |
0 |
0.124 |
| 77 |
140 |
|
[MAN]H:952 |
7 |
1 |
294 |
cf |
[BMA]H:951 |
x,y,z |
1_555 |
7 |
1 |
291 |
65.9 |
2.8 |
0.175 |
0 |
0 |
0 |
0.000 |
| 78 |
141 |
|
[SO4]H:818 |
5 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
12 |
5 |
8238 |
65.6 |
-8.6 |
0.696 |
0 |
0 |
0 |
0.096 |
| 79 |
142 |
|
[NAG]H:909 |
8 |
1 |
361 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
16588 |
65.4 |
-0.3 |
0.080 |
0 |
0 |
0 |
0.001 |
143 |
|
[NAG]D:909 |
8 |
1 |
363 |
◊ |
F |
x,y,z |
1_555 |
6 |
2 |
16708 |
61.6 |
-0.3 |
0.087 |
0 |
0 |
0 |
0.001 |
144 |
|
[NAG]J:909 |
7 |
1 |
363 |
◊ |
J |
-x,-y,z |
2_555 |
6 |
2 |
15868 |
57.4 |
-0.2 |
0.114 |
0 |
0 |
0 |
0.001 |
| Average: |
61.5 |
-0.3 |
0.094 |
0 |
0 |
0 |
0.001 |
| 80 |
145 |
|
[BMA]H:958 |
6 |
1 |
295 |
cf |
[NAG]H:912 |
x,y,z |
1_555 |
7 |
1 |
365 |
64.8 |
0.8 |
0.097 |
0 |
0 |
0 |
0.000 |
| 81 |
146 |
|
[NAG]B:904 |
8 |
1 |
364 |
◊ |
G |
x-1/2,-y+1/2,-z |
4_455 |
10 |
4 |
8212 |
64.7 |
0.7 |
0.223 |
0 |
0 |
0 |
0.000 |
| 82 |
147 |
|
[NAG]F:912 |
6 |
1 |
363 |
◊ |
J |
x,y,z |
1_555 |
6 |
2 |
15868 |
64.7 |
1.1 |
0.312 |
0 |
0 |
0 |
0.000 |
| 83 |
148 |
|
[SO4]B:821 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
8407 |
64.0 |
-8.8 |
0.622 |
0 |
0 |
0 |
0.084 |
| 84 |
149 |
|
[MAN]F:952 |
7 |
1 |
292 |
cf |
[BMA]F:951 |
x,y,z |
1_555 |
5 |
1 |
293 |
63.6 |
2.6 |
0.196 |
0 |
0 |
0 |
0.000 |
| 85 |
150 |
|
[NAG]B:909 |
8 |
1 |
361 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
16254 |
62.4 |
-0.3 |
0.081 |
0 |
0 |
0 |
0.000 |
151 |
|
[NAG]L:909 |
7 |
1 |
364 |
◊ |
L |
-x,-y,z |
2_555 |
6 |
2 |
14983 |
59.9 |
-0.3 |
0.111 |
0 |
0 |
0 |
0.000 |
| Average: |
61.2 |
-0.3 |
0.096 |
0 |
0 |
0 |
0.001 |
| 86 |
152 |
|
[MAN]F:957 |
7 |
1 |
291 |
cf |
[BMA]F:956 |
x,y,z |
1_555 |
6 |
1 |
292 |
62.2 |
2.6 |
0.174 |
0 |
0 |
0 |
0.000 |
| 87 |
153 |
|
[NAG]F:909 |
7 |
1 |
364 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
16633 |
61.7 |
-0.2 |
0.098 |
0 |
0 |
0 |
0.000 |
| 88 |
154 |
|
K |
5 |
3 |
8062 |
◊ |
I |
x,y,z |
1_555 |
8 |
3 |
7944 |
61.5 |
1.1 |
0.840 |
1 |
0 |
0 |
0.000 |
| 89 |
155 |
|
[SO4]F:823 |
5 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
12 |
4 |
8212 |
61.4 |
-7.9 |
0.742 |
3 |
0 |
0 |
0.112 |
| 90 |
156 |
|
[BMA]H:956 |
7 |
1 |
294 |
cf |
[NAG]H:910 |
x,y,z |
1_555 |
5 |
1 |
365 |
61.2 |
0.9 |
0.091 |
0 |
0 |
0 |
0.000 |
| 91 |
157 |
|
[SO4]F:824 |
4 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
13 |
4 |
8212 |
61.2 |
-8.3 |
0.659 |
0 |
0 |
0 |
0.101 |
| 92 |
158 |
|
[BMA]D:958 |
4 |
1 |
293 |
cf |
[NAG]D:912 |
x,y,z |
1_555 |
5 |
1 |
364 |
61.1 |
1.4 |
0.181 |
0 |
0 |
0 |
0.000 |
| 93 |
159 |
|
[BMA]L:958 |
4 |
1 |
294 |
cf |
[NAG]L:912 |
x,y,z |
1_555 |
6 |
1 |
361 |
60.5 |
1.6 |
0.166 |
0 |
0 |
0 |
0.000 |
| 94 |
160 |
|
[NAG]J:906 |
8 |
1 |
361 |
f |
J |
x,y,z |
1_555 |
8 |
5 |
15868 |
60.3 |
1.2 |
0.278 |
0 |
0 |
0 |
0.000 |
| 95 |
161 |
|
[MAN]D:953 |
6 |
1 |
294 |
cf |
[BMA]D:951 |
x,y,z |
1_555 |
6 |
1 |
294 |
60.1 |
2.1 |
0.178 |
0 |
0 |
0 |
0.000 |
| 96 |
162 |
|
[MAN]B:954 |
6 |
1 |
294 |
cf |
[MAN]B:952 |
x,y,z |
1_555 |
4 |
1 |
290 |
59.9 |
2.1 |
0.208 |
1 |
0 |
0 |
0.000 |
| 97 |
163 |
|
[SO4]B:824 |
5 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
9 |
2 |
16588 |
59.9 |
-7.3 |
0.834 |
0 |
0 |
0 |
0.069 |
| 98 |
164 |
|
[NAG]B:901 |
8 |
1 |
363 |
f |
[SO4]B:823 |
x,y,z |
1_555 |
4 |
1 |
185 |
59.5 |
-6.3 |
0.340 |
1 |
0 |
0 |
0.085 |
| 99 |
165 |
|
[MAN]H:953 |
6 |
1 |
294 |
cf |
[BMA]H:951 |
x,y,z |
1_555 |
6 |
1 |
291 |
59.1 |
2.2 |
0.182 |
0 |
0 |
0 |
0.000 |
| 100 |
166 |
|
[FUC]H:999 |
6 |
1 |
282 |
cf |
[NAG]H:911 |
x,y,z |
1_555 |
7 |
1 |
361 |
58.8 |
2.2 |
0.177 |
0 |
0 |
0 |
0.000 |
167 |
|
[FUC]B:999 |
6 |
1 |
281 |
cf |
[NAG]B:911 |
x,y,z |
1_555 |
7 |
1 |
364 |
58.6 |
2.1 |
0.177 |
0 |
0 |
0 |
0.000 |
168 |
|
[FUC]L:999 |
6 |
1 |
282 |
cf |
[NAG]L:911 |
x,y,z |
1_555 |
6 |
1 |
362 |
57.6 |
2.1 |
0.210 |
0 |
0 |
0 |
0.000 |
169 |
|
[FUC]D:999 |
6 |
1 |
283 |
cf |
[NAG]D:911 |
x,y,z |
1_555 |
7 |
1 |
362 |
57.4 |
2.1 |
0.147 |
0 |
0 |
0 |
0.000 |
170 |
|
[FUC]J:999 |
6 |
1 |
280 |
cf |
[NAG]J:911 |
x,y,z |
1_555 |
7 |
1 |
361 |
57.4 |
2.1 |
0.177 |
0 |
0 |
0 |
0.000 |
171 |
|
[FUC]F:999 |
6 |
1 |
278 |
cf |
[NAG]F:911 |
x,y,z |
1_555 |
7 |
1 |
359 |
56.2 |
2.1 |
0.148 |
0 |
0 |
0 |
0.000 |
| Average: |
57.7 |
2.1 |
0.173 |
0 |
0 |
0 |
0.000 |
| 101 |
172 |
|
[SO4]D:420 |
4 |
1 |
186 |
◊ |
J |
-x,-y,z |
2_555 |
8 |
3 |
15868 |
58.6 |
-8.4 |
0.746 |
1 |
0 |
0 |
0.327 |
| 102 |
173 |
|
[BMA]D:955 |
6 |
1 |
293 |
cf |
[NAG]D:908 |
x,y,z |
1_555 |
4 |
1 |
365 |
58.6 |
1.2 |
0.142 |
0 |
0 |
0 |
0.000 |
174 |
|
[BMA]J:955 |
6 |
1 |
293 |
cf |
[NAG]J:908 |
x,y,z |
1_555 |
4 |
1 |
365 |
58.0 |
1.1 |
0.113 |
0 |
0 |
0 |
0.000 |
175 |
|
[BMA]H:951 |
6 |
1 |
291 |
cf |
[NAG]H:906 |
x,y,z |
1_555 |
4 |
1 |
363 |
57.0 |
1.2 |
0.139 |
0 |
0 |
0 |
0.000 |
176 |
|
[BMA]D:951 |
6 |
1 |
294 |
cf |
[NAG]D:906 |
x,y,z |
1_555 |
4 |
1 |
362 |
56.6 |
1.1 |
0.111 |
0 |
0 |
0 |
0.000 |
177 |
|
[BMA]B:951 |
7 |
1 |
290 |
cf |
[NAG]B:906 |
x,y,z |
1_555 |
5 |
1 |
365 |
56.4 |
1.2 |
0.089 |
0 |
0 |
0 |
0.000 |
| Average: |
57.3 |
1.2 |
0.119 |
0 |
0 |
0 |
0.000 |
| 103 |
178 |
|
[BMA]F:955 |
7 |
1 |
293 |
cf |
[NAG]F:908 |
x,y,z |
1_555 |
4 |
1 |
364 |
57.9 |
1.1 |
0.108 |
0 |
0 |
0 |
0.000 |
179 |
|
[BMA]F:958 |
6 |
1 |
294 |
cf |
[NAG]F:912 |
x,y,z |
1_555 |
5 |
1 |
363 |
57.5 |
0.9 |
0.101 |
0 |
0 |
0 |
0.000 |
180 |
|
[BMA]F:951 |
6 |
1 |
293 |
cf |
[NAG]F:906 |
x,y,z |
1_555 |
5 |
1 |
364 |
57.3 |
0.9 |
0.094 |
0 |
0 |
0 |
0.000 |
| Average: |
57.6 |
1.0 |
0.101 |
0 |
0 |
0 |
0.000 |
| 104 |
181 |
|
[BMA]J:951 |
5 |
1 |
294 |
f |
J |
x,y,z |
1_555 |
7 |
2 |
15868 |
57.8 |
1.3 |
0.444 |
1 |
0 |
0 |
0.000 |
| 105 |
182 |
|
[SO4]E:202 |
4 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
8 |
3 |
8238 |
57.4 |
-7.1 |
0.806 |
0 |
0 |
0 |
0.090 |
| 106 |
183 |
|
[BMA]J:951 |
5 |
1 |
294 |
cf |
[NAG]J:906 |
x,y,z |
1_555 |
5 |
1 |
361 |
57.2 |
1.6 |
0.162 |
0 |
0 |
0 |
0.000 |
| 107 |
184 |
|
[BMA]L:951 |
6 |
1 |
294 |
cf |
[NAG]L:906 |
x,y,z |
1_555 |
5 |
1 |
365 |
57.0 |
1.1 |
0.114 |
0 |
0 |
0 |
0.000 |
| 108 |
185 |
|
[BMA]L:951 |
7 |
1 |
294 |
f |
L |
x,y,z |
1_555 |
7 |
2 |
14983 |
56.7 |
0.7 |
0.259 |
0 |
0 |
0 |
0.000 |
| 109 |
186 |
|
[MAN]B:953 |
6 |
1 |
293 |
cf |
[BMA]B:951 |
x,y,z |
1_555 |
5 |
1 |
290 |
56.2 |
2.4 |
0.216 |
0 |
0 |
0 |
0.000 |
| 110 |
187 |
|
[SO4]D:420 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
4 |
2 |
16633 |
56.1 |
-6.3 |
0.925 |
2 |
0 |
0 |
0.265 |
| 111 |
188 |
|
[BMA]D:956 |
7 |
1 |
294 |
cf |
[NAG]D:910 |
x,y,z |
1_555 |
6 |
1 |
364 |
56.0 |
1.2 |
0.074 |
0 |
0 |
0 |
0.000 |
189 |
|
[BMA]F:956 |
6 |
1 |
292 |
cf |
[NAG]F:910 |
x,y,z |
1_555 |
5 |
1 |
362 |
54.9 |
1.1 |
0.120 |
0 |
0 |
0 |
0.000 |
| Average: |
55.4 |
1.2 |
0.097 |
0 |
0 |
0 |
0.000 |
| 112 |
190 |
|
[MAN]F:953 |
5 |
1 |
293 |
cf |
[BMA]F:951 |
x,y,z |
1_555 |
4 |
1 |
293 |
55.8 |
1.7 |
0.274 |
0 |
0 |
0 |
0.000 |
| 113 |
191 |
|
[NAG]B:903 |
7 |
1 |
364 |
◊ |
G |
x-1/2,-y+1/2,-z |
4_455 |
7 |
2 |
8212 |
55.6 |
1.1 |
0.297 |
0 |
0 |
0 |
0.000 |
| 114 |
192 |
|
[NAG]H:901 |
7 |
1 |
362 |
f |
[SO4]H:821 |
x,y,z |
1_555 |
4 |
1 |
185 |
55.3 |
-5.9 |
0.436 |
2 |
0 |
0 |
0.075 |
| 115 |
193 |
|
[BMA]D:958 |
6 |
1 |
293 |
◊ |
C |
-x,-y+1,z |
2_565 |
6 |
4 |
8407 |
54.8 |
0.6 |
0.244 |
0 |
0 |
0 |
0.000 |
| 116 |
194 |
|
[SO4]C:202 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
16588 |
54.7 |
-7.4 |
0.810 |
1 |
0 |
0 |
0.075 |
| 117 |
195 |
|
[MAN]F:954 |
6 |
1 |
293 |
cf |
[MAN]F:952 |
x,y,z |
1_555 |
5 |
1 |
292 |
54.4 |
2.3 |
0.184 |
0 |
0 |
0 |
0.000 |
| 118 |
196 |
|
[MAN]F:957 |
6 |
1 |
291 |
◊ |
C |
x,y,z |
1_555 |
7 |
2 |
8407 |
54.2 |
0.9 |
0.296 |
0 |
0 |
0 |
0.000 |
| 119 |
197 |
|
[SO4]F:823 |
4 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
9 |
4 |
16708 |
53.2 |
-6.8 |
0.802 |
3 |
0 |
0 |
0.098 |
| 120 |
198 |
|
[MAN]F:959 |
5 |
1 |
293 |
cf |
[BMA]F:958 |
x,y,z |
1_555 |
2 |
1 |
294 |
52.1 |
2.5 |
0.492 |
0 |
0 |
0 |
0.000 |
| 121 |
199 |
|
[SO4]K:201 |
4 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
8 |
2 |
14983 |
52.1 |
-6.9 |
0.745 |
0 |
0 |
0 |
0.228 |
| 122 |
200 |
|
[NAG]F:901 |
7 |
1 |
366 |
f |
[SO4]F:825 |
x,y,z |
1_555 |
4 |
1 |
185 |
52.1 |
-5.9 |
0.330 |
0 |
0 |
0 |
0.075 |
| 123 |
201 |
|
[FUC]B:998 |
4 |
1 |
284 |
cf |
[NAG]B:903 |
x,y,z |
1_555 |
2 |
1 |
364 |
51.7 |
2.4 |
0.476 |
0 |
0 |
0 |
0.000 |
202 |
|
[FUC]D:998 |
5 |
1 |
280 |
cf |
[NAG]D:903 |
x,y,z |
1_555 |
2 |
1 |
363 |
51.5 |
2.4 |
0.455 |
0 |
0 |
0 |
0.000 |
| Average: |
51.6 |
2.4 |
0.465 |
0 |
0 |
0 |
0.000 |
| 124 |
203 |
|
[MAN]D:952 |
4 |
1 |
291 |
cf |
[BMA]D:951 |
x,y,z |
1_555 |
4 |
1 |
294 |
51.2 |
1.6 |
0.291 |
0 |
0 |
0 |
0.000 |
| 125 |
204 |
|
[NAG]F:903 |
3 |
1 |
365 |
◊ |
D |
x-1,y,z |
1_455 |
7 |
2 |
16633 |
50.5 |
1.0 |
0.545 |
1 |
0 |
0 |
0.000 |
| 126 |
205 |
|
K |
6 |
2 |
8062 |
f |
[SO4]D:422 |
x-1/2,-y+1/2,-z-1 |
4_454 |
4 |
1 |
186 |
49.7 |
-6.7 |
0.574 |
0 |
0 |
0 |
0.222 |
| 127 |
206 |
|
[NAG]F:903 |
8 |
1 |
365 |
◊ |
[FUC]D:998 |
x-1,y,z |
1_455 |
4 |
1 |
280 |
49.7 |
1.6 |
0.164 |
0 |
0 |
0 |
0.000 |
| 128 |
207 |
|
[MAN]B:952 |
4 |
1 |
290 |
cf |
[BMA]B:951 |
x,y,z |
1_555 |
3 |
1 |
290 |
49.6 |
2.4 |
0.344 |
0 |
0 |
0 |
0.000 |
| 129 |
208 |
|
G |
6 |
3 |
8212 |
◊ |
E |
x,y,z |
1_555 |
6 |
3 |
8238 |
49.0 |
0.9 |
0.795 |
1 |
0 |
0 |
0.000 |
209 |
|
C |
6 |
3 |
8407 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
8401 |
36.6 |
0.8 |
0.764 |
0 |
0 |
0 |
0.000 |
| Average: |
42.8 |
0.9 |
0.779 |
1 |
0 |
0 |
0.000 |
| 130 |
210 |
|
[SO4]F:823 |
4 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
6 |
3 |
8238 |
49.0 |
-4.9 |
0.901 |
3 |
0 |
0 |
0.024 |
| 131 |
211 |
|
[SO4]E:203 |
4 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
5 |
2 |
8212 |
48.5 |
-4.7 |
0.898 |
1 |
0 |
0 |
0.020 |
| 132 |
212 |
|
[SO4]E:203 |
4 |
1 |
186 |
◊ |
H |
x,y,z |
1_555 |
9 |
4 |
16254 |
47.6 |
-5.9 |
0.810 |
1 |
0 |
0 |
0.070 |
| 133 |
213 |
|
[SO4]D:421 |
3 |
1 |
185 |
◊ |
J |
-x,-y,z |
2_555 |
5 |
3 |
15868 |
47.3 |
-6.5 |
0.745 |
1 |
0 |
0 |
0.258 |
| 134 |
214 |
|
[SO4]D:423 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
6 |
2 |
16633 |
47.2 |
-6.2 |
0.813 |
0 |
0 |
0 |
0.228 |
| 135 |
215 |
|
[NAG]D:903 |
4 |
1 |
363 |
◊ |
[SO4]D:422 |
x,y,z |
1_555 |
4 |
1 |
186 |
46.4 |
-4.6 |
0.501 |
0 |
0 |
0 |
0.000 |
| 136 |
216 |
|
[FUC]D:999 |
4 |
1 |
283 |
f |
[NAG]D:912 |
x,y,z |
1_555 |
8 |
1 |
364 |
46.3 |
2.3 |
0.193 |
0 |
0 |
0 |
0.000 |
217 |
|
[FUC]B:999 |
4 |
1 |
281 |
f |
[NAG]B:912 |
x,y,z |
1_555 |
7 |
1 |
364 |
46.1 |
2.3 |
0.246 |
0 |
0 |
0 |
0.000 |
218 |
|
[FUC]L:999 |
4 |
1 |
282 |
f |
[NAG]L:912 |
x,y,z |
1_555 |
6 |
1 |
361 |
45.9 |
2.3 |
0.262 |
0 |
0 |
0 |
0.000 |
219 |
|
[FUC]H:999 |
4 |
1 |
282 |
f |
[NAG]H:912 |
x,y,z |
1_555 |
7 |
1 |
365 |
45.7 |
2.3 |
0.228 |
0 |
0 |
0 |
0.000 |
220 |
|
[FUC]F:999 |
4 |
1 |
278 |
f |
[NAG]F:912 |
x,y,z |
1_555 |
8 |
1 |
363 |
45.6 |
2.2 |
0.211 |
0 |
0 |
0 |
0.000 |
221 |
|
[FUC]J:999 |
4 |
1 |
280 |
f |
[NAG]J:912 |
x,y,z |
1_555 |
8 |
1 |
363 |
44.8 |
2.2 |
0.193 |
0 |
0 |
0 |
0.000 |
| Average: |
45.7 |
2.3 |
0.222 |
0 |
0 |
0 |
0.000 |
| 137 |
222 |
|
[SO4]G:201 |
4 |
1 |
187 |
◊ |
H |
x,y,z |
1_555 |
7 |
2 |
16254 |
46.0 |
-5.8 |
0.643 |
0 |
0 |
0 |
0.047 |
| 138 |
223 |
|
[MAN]F:954 |
5 |
1 |
293 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
16588 |
45.6 |
0.5 |
0.269 |
0 |
0 |
0 |
0.000 |
| 139 |
224 |
|
[SO4]F:821 |
4 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
9 |
2 |
8238 |
45.3 |
-6.4 |
0.506 |
0 |
0 |
0 |
0.081 |
| 140 |
225 |
|
[NAG]D:902 |
4 |
1 |
357 |
◊ |
B |
-x,-y+1,z |
2_565 |
8 |
3 |
16588 |
44.8 |
0.4 |
0.366 |
1 |
0 |
0 |
0.000 |
| 141 |
226 |
|
[SO4]B:820 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
9 |
2 |
8401 |
43.9 |
-5.7 |
0.655 |
1 |
0 |
0 |
0.078 |
| 142 |
227 |
|
[SO4]A:201 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
7 |
2 |
16588 |
43.0 |
-5.1 |
0.725 |
0 |
0 |
0 |
0.064 |
| 143 |
228 |
|
[SO4]C:201 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
7 |
2 |
16633 |
42.9 |
-5.0 |
0.722 |
0 |
0 |
0 |
0.048 |
| 144 |
229 |
|
[SO4]G:202 |
4 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
7 |
3 |
16254 |
42.4 |
-5.7 |
0.540 |
0 |
0 |
0 |
0.045 |
| 145 |
230 |
|
[FUC]H:999 |
3 |
1 |
282 |
f |
H |
x,y,z |
1_555 |
5 |
2 |
16254 |
42.1 |
1.3 |
0.550 |
0 |
0 |
0 |
0.000 |
231 |
|
[FUC]B:999 |
3 |
1 |
281 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
16588 |
41.5 |
1.3 |
0.568 |
0 |
0 |
0 |
0.000 |
232 |
|
[FUC]F:999 |
3 |
1 |
278 |
f |
F |
x,y,z |
1_555 |
6 |
3 |
16708 |
41.5 |
1.3 |
0.565 |
0 |
0 |
0 |
0.000 |
233 |
|
[FUC]L:999 |
3 |
1 |
282 |
f |
L |
x,y,z |
1_555 |
6 |
3 |
14983 |
41.0 |
1.3 |
0.587 |
0 |
0 |
0 |
0.000 |
234 |
|
[FUC]J:999 |
3 |
1 |
280 |
f |
J |
x,y,z |
1_555 |
6 |
3 |
15868 |
41.0 |
1.3 |
0.589 |
0 |
0 |
0 |
0.000 |
235 |
|
[FUC]D:999 |
3 |
1 |
283 |
f |
D |
x,y,z |
1_555 |
5 |
2 |
16633 |
40.3 |
1.3 |
0.553 |
0 |
0 |
0 |
0.000 |
| Average: |
41.2 |
1.3 |
0.569 |
0 |
0 |
0 |
0.000 |
| 146 |
236 |
|
[SO4]H:817 |
4 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
9 |
2 |
8212 |
40.8 |
-5.5 |
0.532 |
0 |
0 |
0 |
0.044 |
| 147 |
237 |
|
[MAN]F:954 |
6 |
1 |
293 |
◊ |
[MAN]B:952 |
x,y,z |
1_555 |
3 |
1 |
290 |
40.2 |
1.2 |
0.165 |
0 |
0 |
0 |
0.000 |
| 148 |
238 |
|
[MAN]F:952 |
7 |
1 |
292 |
f |
F |
x,y,z |
1_555 |
5 |
2 |
16708 |
38.2 |
0.4 |
0.184 |
0 |
0 |
0 |
0.000 |
| 149 |
239 |
|
J |
10 |
3 |
15868 |
◊ |
L |
-x-1/2,y-1/2,-z-1 |
3_444 |
3 |
1 |
14983 |
36.7 |
-0.2 |
0.670 |
0 |
0 |
0 |
0.000 |
| 150 |
240 |
|
[MAN]F:954 |
4 |
1 |
293 |
f |
F |
x,y,z |
1_555 |
2 |
1 |
16708 |
36.6 |
0.0 |
0.130 |
0 |
0 |
0 |
0.000 |
| 151 |
241 |
|
[MAN]D:952 |
4 |
1 |
291 |
f |
D |
x,y,z |
1_555 |
4 |
1 |
16633 |
36.5 |
1.3 |
0.538 |
1 |
0 |
0 |
0.000 |
| 152 |
242 |
|
[SO4]E:201 |
4 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
8 |
2 |
16708 |
36.3 |
-3.9 |
0.883 |
2 |
0 |
0 |
0.060 |
| 153 |
243 |
|
[NAG]D:912 |
4 |
1 |
364 |
f |
D |
x,y,z |
1_555 |
2 |
1 |
16633 |
35.7 |
0.2 |
0.155 |
0 |
0 |
0 |
0.000 |
244 |
|
[NAG]H:912 |
4 |
1 |
365 |
f |
H |
x,y,z |
1_555 |
2 |
1 |
16254 |
32.9 |
0.3 |
0.166 |
0 |
0 |
0 |
0.000 |
245 |
|
[NAG]B:912 |
4 |
1 |
364 |
f |
B |
x,y,z |
1_555 |
2 |
1 |
16588 |
32.0 |
0.3 |
0.168 |
0 |
0 |
0 |
0.000 |
246 |
|
[NAG]J:912 |
4 |
1 |
363 |
f |
J |
x,y,z |
1_555 |
2 |
1 |
15868 |
31.2 |
0.2 |
0.185 |
0 |
0 |
0 |
0.000 |
247 |
|
[NAG]F:912 |
4 |
1 |
363 |
f |
F |
x,y,z |
1_555 |
2 |
1 |
16708 |
31.0 |
0.2 |
0.175 |
0 |
0 |
0 |
0.000 |
248 |
|
[NAG]L:912 |
4 |
1 |
361 |
f |
L |
x,y,z |
1_555 |
2 |
1 |
14983 |
29.0 |
0.2 |
0.196 |
0 |
0 |
0 |
0.000 |
| Average: |
32.0 |
0.2 |
0.174 |
0 |
0 |
0 |
0.000 |
| 154 |
249 |
|
[NAG]H:910 |
4 |
1 |
365 |
f |
H |
x,y,z |
1_555 |
4 |
1 |
16254 |
34.6 |
1.0 |
0.434 |
1 |
0 |
0 |
0.000 |
250 |
|
[NAG]B:910 |
4 |
1 |
366 |
f |
B |
x,y,z |
1_555 |
4 |
1 |
16588 |
33.9 |
1.2 |
0.461 |
1 |
0 |
0 |
0.000 |
251 |
|
[NAG]J:910 |
1 |
1 |
365 |
f |
J |
x,y,z |
1_555 |
1 |
1 |
15868 |
1.7 |
-0.0 |
0.264 |
0 |
0 |
0 |
0.000 |
| Average: |
23.4 |
0.7 |
0.386 |
1 |
0 |
0 |
0.000 |
| 155 |
252 |
|
[NAG]D:910 |
4 |
1 |
364 |
f |
D |
x,y,z |
1_555 |
5 |
1 |
16633 |
34.0 |
1.0 |
0.409 |
1 |
0 |
0 |
0.000 |
| 156 |
253 |
|
[NAG]F:910 |
3 |
1 |
362 |
f |
F |
x,y,z |
1_555 |
4 |
1 |
16708 |
33.6 |
0.9 |
0.457 |
1 |
0 |
0 |
0.000 |
254 |
|
[NAG]L:910 |
4 |
1 |
365 |
f |
L |
x,y,z |
1_555 |
4 |
1 |
14983 |
33.5 |
0.9 |
0.432 |
1 |
0 |
0 |
0.000 |
| Average: |
33.6 |
0.9 |
0.444 |
1 |
0 |
0 |
0.000 |
| 157 |
255 |
|
[NAG]H:903 |
7 |
1 |
364 |
f |
[SO4]H:820 |
x,y,z |
1_555 |
4 |
1 |
185 |
33.1 |
-3.4 |
0.287 |
0 |
0 |
0 |
0.038 |
| 158 |
256 |
|
[BMA]H:956 |
4 |
1 |
294 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
8401 |
32.9 |
-0.2 |
0.229 |
0 |
0 |
0 |
0.000 |
| 159 |
257 |
|
[FUC]B:998 |
4 |
1 |
284 |
f |
[NAG]B:904 |
x,y,z |
1_555 |
4 |
1 |
364 |
32.3 |
1.8 |
0.286 |
0 |
0 |
0 |
0.000 |
| 160 |
258 |
|
[NAG]L:908 |
2 |
1 |
362 |
f |
L |
x,y,z |
1_555 |
3 |
3 |
14983 |
31.9 |
0.7 |
0.405 |
0 |
0 |
0 |
0.000 |
259 |
|
[NAG]B:908 |
3 |
1 |
366 |
f |
B |
x,y,z |
1_555 |
4 |
3 |
16588 |
29.6 |
0.5 |
0.378 |
0 |
0 |
0 |
0.000 |
260 |
|
[NAG]D:908 |
2 |
1 |
365 |
f |
D |
x,y,z |
1_555 |
3 |
3 |
16633 |
27.5 |
0.5 |
0.397 |
0 |
0 |
0 |
0.000 |
261 |
|
[NAG]F:908 |
2 |
1 |
364 |
f |
F |
x,y,z |
1_555 |
4 |
3 |
16708 |
27.2 |
0.5 |
0.456 |
0 |
0 |
0 |
0.000 |
262 |
|
[NAG]H:908 |
2 |
1 |
364 |
f |
H |
x,y,z |
1_555 |
3 |
3 |
16254 |
26.1 |
0.5 |
0.405 |
0 |
0 |
0 |
0.000 |
| Average: |
28.5 |
0.5 |
0.408 |
0 |
0 |
0 |
0.000 |
| 161 |
263 |
|
[NAG]J:912 |
4 |
1 |
363 |
◊ |
F |
x,y,z |
1_555 |
4 |
1 |
16708 |
31.2 |
0.7 |
0.341 |
0 |
0 |
0 |
0.000 |
| 162 |
264 |
|
[BMA]D:956 |
4 |
1 |
294 |
◊ |
E |
x,y,z |
1_555 |
6 |
2 |
8238 |
30.7 |
-0.3 |
0.181 |
0 |
0 |
0 |
0.000 |
| 163 |
265 |
|
[SO4]H:819 |
4 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
8238 |
30.0 |
-2.9 |
0.891 |
1 |
0 |
0 |
0.037 |
| 164 |
266 |
|
[BMA]D:956 |
3 |
1 |
294 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
16708 |
29.2 |
1.0 |
0.486 |
1 |
0 |
0 |
0.000 |
| 165 |
267 |
|
[BMA]F:956 |
3 |
1 |
292 |
◊ |
[NAG]D:908 |
x,y,z |
1_555 |
5 |
1 |
365 |
29.1 |
0.9 |
0.200 |
0 |
0 |
0 |
0.000 |
| 166 |
268 |
|
[SO4]C:202 |
2 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
8401 |
27.7 |
-3.5 |
0.784 |
1 |
0 |
0 |
0.008 |
| 167 |
269 |
|
[NAG]F:911 |
3 |
1 |
359 |
f |
[SO4]F:821 |
x,y,z |
1_555 |
3 |
1 |
185 |
27.5 |
-2.9 |
0.483 |
0 |
0 |
0 |
0.037 |
| 168 |
270 |
|
[SO4]I:201 |
3 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
2 |
2 |
15868 |
27.1 |
-2.6 |
0.892 |
0 |
0 |
0 |
0.135 |
| 169 |
271 |
|
[MAN]H:953 |
3 |
1 |
294 |
f |
[MAN]H:952 |
x,y,z |
1_555 |
3 |
1 |
294 |
26.9 |
0.9 |
0.298 |
1 |
0 |
0 |
0.000 |
| 170 |
272 |
|
[SO4]J:413 |
3 |
1 |
186 |
◊ |
D |
-x,-y,z |
2_555 |
2 |
1 |
16633 |
26.8 |
-2.2 |
0.984 |
1 |
0 |
0 |
0.099 |
| 171 |
273 |
|
[NAG]L:911 |
6 |
1 |
362 |
◊ |
K |
x,y,z |
1_555 |
3 |
1 |
8062 |
26.7 |
0.3 |
0.211 |
0 |
0 |
0 |
0.000 |
274 |
|
[NAG]H:911 |
4 |
1 |
361 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
8212 |
20.1 |
0.3 |
0.308 |
0 |
0 |
0 |
0.000 |
275 |
|
[NAG]J:911 |
5 |
1 |
361 |
◊ |
I |
x,y,z |
1_555 |
3 |
1 |
7944 |
19.5 |
0.3 |
0.258 |
0 |
0 |
0 |
0.000 |
276 |
|
[NAG]F:911 |
5 |
1 |
359 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
8238 |
19.5 |
0.3 |
0.253 |
0 |
0 |
0 |
0.000 |
277 |
|
[NAG]D:911 |
3 |
1 |
362 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
8407 |
17.6 |
0.2 |
0.336 |
0 |
0 |
0 |
0.000 |
278 |
|
[NAG]B:911 |
4 |
1 |
364 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
8401 |
16.7 |
0.5 |
0.370 |
0 |
0 |
0 |
0.000 |
| Average: |
20.0 |
0.3 |
0.289 |
0 |
0 |
0 |
0.000 |
| 172 |
279 |
|
[NAG]J:908 |
2 |
1 |
365 |
f |
J |
x,y,z |
1_555 |
3 |
3 |
15868 |
26.3 |
0.5 |
0.426 |
0 |
0 |
0 |
0.000 |
| 173 |
280 |
|
[SO4]B:822 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
8407 |
25.7 |
-2.4 |
0.904 |
1 |
0 |
0 |
0.027 |
| 174 |
281 |
|
[NAG]H:911 |
3 |
1 |
361 |
f |
[SO4]H:817 |
x,y,z |
1_555 |
1 |
1 |
184 |
25.1 |
-2.5 |
0.434 |
0 |
0 |
0 |
0.027 |
| 175 |
282 |
|
[NAG]B:911 |
3 |
1 |
364 |
f |
[SO4]B:820 |
x,y,z |
1_555 |
2 |
1 |
185 |
25.0 |
-2.5 |
0.475 |
0 |
0 |
0 |
0.031 |
| 176 |
283 |
|
[MAN]F:952 |
4 |
1 |
292 |
◊ |
[MAN]B:952 |
x,y,z |
1_555 |
3 |
1 |
290 |
24.9 |
0.5 |
0.162 |
0 |
0 |
0 |
0.000 |
| 177 |
284 |
|
[BMA]F:958 |
3 |
1 |
294 |
◊ |
J |
x,y,z |
1_555 |
4 |
2 |
15868 |
24.4 |
0.7 |
0.468 |
0 |
0 |
0 |
0.000 |
| 178 |
285 |
|
[NAG]D:907 |
3 |
1 |
363 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
8407 |
24.1 |
0.8 |
0.436 |
0 |
0 |
0 |
0.000 |
286 |
|
[NAG]L:907 |
3 |
1 |
363 |
◊ |
K |
x,y,z |
1_555 |
2 |
2 |
8062 |
22.4 |
0.7 |
0.448 |
0 |
0 |
0 |
0.000 |
287 |
|
[NAG]B:907 |
3 |
1 |
361 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
8401 |
22.3 |
0.7 |
0.445 |
0 |
0 |
0 |
0.000 |
288 |
|
[NAG]F:907 |
3 |
1 |
363 |
◊ |
E |
x,y,z |
1_555 |
2 |
2 |
8238 |
20.1 |
0.7 |
0.442 |
0 |
0 |
0 |
0.000 |
289 |
|
[NAG]H:907 |
3 |
1 |
363 |
◊ |
G |
x,y,z |
1_555 |
3 |
2 |
8212 |
18.4 |
0.6 |
0.415 |
0 |
0 |
0 |
0.000 |
290 |
|
[NAG]J:907 |
3 |
1 |
363 |
◊ |
I |
x,y,z |
1_555 |
2 |
1 |
7944 |
14.2 |
0.4 |
0.409 |
0 |
0 |
0 |
0.000 |
| Average: |
20.2 |
0.6 |
0.433 |
0 |
0 |
0 |
0.000 |
| 179 |
291 |
|
[MAN]D:953 |
3 |
1 |
294 |
◊ |
J |
-x,-y,z |
2_555 |
4 |
1 |
15868 |
24.0 |
-0.2 |
0.202 |
0 |
0 |
0 |
0.009 |
| 180 |
292 |
|
H |
4 |
2 |
16254 |
◊ |
I |
-x,-y,z |
2_555 |
2 |
1 |
7944 |
24.0 |
-0.2 |
0.506 |
0 |
0 |
0 |
0.000 |
| 181 |
293 |
|
[MAN]B:952 |
4 |
1 |
290 |
f |
B |
x,y,z |
1_555 |
4 |
2 |
16588 |
23.9 |
0.3 |
0.273 |
0 |
0 |
0 |
0.000 |
| 182 |
294 |
|
[SO4]H:819 |
4 |
1 |
185 |
f |
[SO4]H:817 |
x,y,z |
1_555 |
2 |
1 |
184 |
23.8 |
-5.4 |
0.979 |
0 |
0 |
0 |
0.060 |
| 183 |
295 |
|
[SO4]C:205 |
3 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
8407 |
22.5 |
-2.4 |
0.865 |
0 |
0 |
0 |
0.023 |
| 184 |
296 |
|
[SO4]E:202 |
3 |
1 |
186 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
16708 |
22.1 |
-2.9 |
0.335 |
0 |
0 |
0 |
0.037 |
| 185 |
297 |
|
[SO4]B:822 |
3 |
1 |
185 |
f |
[SO4]B:820 |
x,y,z |
1_555 |
2 |
1 |
185 |
21.9 |
-5.1 |
0.976 |
0 |
0 |
0 |
0.064 |
| 186 |
298 |
|
[SO4]D:424 |
2 |
1 |
186 |
◊ |
J |
-x,-y,z |
2_555 |
3 |
2 |
15868 |
21.7 |
-2.0 |
0.956 |
1 |
0 |
0 |
0.091 |
| 187 |
299 |
|
[MAN]F:954 |
2 |
1 |
293 |
f |
[BMA]F:951 |
x,y,z |
1_555 |
3 |
1 |
293 |
21.6 |
1.0 |
0.248 |
0 |
0 |
0 |
0.000 |
| 188 |
300 |
|
[SO4]C:205 |
4 |
1 |
186 |
f |
[SO4]B:822 |
x,y,z |
1_555 |
4 |
1 |
185 |
21.3 |
-4.5 |
0.998 |
0 |
0 |
0 |
0.056 |
| 189 |
301 |
|
[BMA]F:956 |
2 |
1 |
292 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
16633 |
21.1 |
0.7 |
0.471 |
1 |
0 |
0 |
0.000 |
| 190 |
302 |
|
[BMA]F:956 |
2 |
1 |
292 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
8407 |
20.9 |
-0.5 |
0.234 |
0 |
0 |
0 |
0.001 |
| 191 |
303 |
|
[SO4]J:413 |
4 |
1 |
186 |
◊ |
[SO4]D:424 |
-x,-y,z |
2_555 |
3 |
1 |
186 |
19.8 |
-4.3 |
0.995 |
0 |
0 |
0 |
0.161 |
| 192 |
304 |
|
[MAN]D:952 |
3 |
1 |
291 |
f |
[NAG]D:906 |
x,y,z |
1_555 |
2 |
1 |
362 |
19.6 |
0.6 |
0.251 |
0 |
0 |
0 |
0.000 |
| 193 |
305 |
|
F |
3 |
2 |
16708 |
◊ |
[FUC]D:998 |
x-1,y,z |
1_455 |
4 |
1 |
280 |
18.8 |
0.3 |
0.279 |
0 |
0 |
0 |
0.000 |
| 194 |
306 |
|
[BMA]H:956 |
3 |
1 |
294 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
16588 |
18.2 |
0.5 |
0.434 |
0 |
0 |
0 |
0.000 |
| 195 |
307 |
|
[BMA]J:951 |
5 |
1 |
294 |
◊ |
D |
-x,-y,z |
2_555 |
2 |
1 |
16633 |
18.1 |
0.2 |
0.237 |
0 |
0 |
0 |
0.000 |
| 196 |
308 |
|
[SO4]D:421 |
3 |
1 |
185 |
f |
[SO4]D:420 |
x,y,z |
1_555 |
1 |
1 |
186 |
17.5 |
-4.2 |
0.891 |
0 |
0 |
0 |
0.155 |
| 197 |
309 |
|
[BMA]D:956 |
4 |
1 |
294 |
◊ |
[SO4]E:202 |
x,y,z |
1_555 |
1 |
1 |
186 |
16.7 |
-1.9 |
0.293 |
0 |
0 |
0 |
0.004 |
| 198 |
310 |
|
[BMA]F:956 |
3 |
1 |
292 |
◊ |
[BMA]D:955 |
x,y,z |
1_555 |
5 |
1 |
293 |
15.0 |
0.4 |
0.143 |
0 |
0 |
0 |
0.000 |
| 199 |
311 |
|
[MAN]D:952 |
1 |
1 |
291 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
16254 |
13.8 |
-0.1 |
0.181 |
0 |
0 |
0 |
0.000 |
| 200 |
312 |
|
[MAN]B:952 |
4 |
1 |
290 |
f |
[NAG]B:906 |
x,y,z |
1_555 |
1 |
1 |
365 |
13.5 |
0.6 |
0.170 |
0 |
0 |
0 |
0.000 |
| 201 |
313 |
|
[NAG]F:907 |
2 |
1 |
363 |
◊ |
[SO4]E:202 |
x,y,z |
1_555 |
1 |
1 |
186 |
13.3 |
-1.4 |
0.404 |
0 |
0 |
0 |
0.018 |
| 202 |
314 |
|
B |
2 |
1 |
16588 |
◊ |
[SO4]G:201 |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
187 |
10.7 |
-1.2 |
0.771 |
0 |
0 |
0 |
0.011 |
| 203 |
315 |
|
[NAG]H:910 |
2 |
1 |
365 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
16588 |
10.4 |
0.1 |
0.295 |
0 |
0 |
0 |
0.000 |
| 204 |
316 |
|
[MAN]F:959 |
2 |
1 |
293 |
f |
[NAG]F:912 |
x,y,z |
1_555 |
1 |
1 |
363 |
10.3 |
0.4 |
0.275 |
0 |
0 |
0 |
0.000 |
| 205 |
317 |
|
[MAN]H:953 |
3 |
1 |
294 |
f |
H |
x,y,z |
1_555 |
1 |
1 |
16254 |
10.2 |
0.0 |
0.199 |
0 |
0 |
0 |
0.000 |
| 206 |
318 |
|
[MAN]B:953 |
1 |
1 |
293 |
f |
[NAG]B:906 |
x,y,z |
1_555 |
2 |
1 |
365 |
9.2 |
0.3 |
0.188 |
0 |
0 |
0 |
0.000 |
| 207 |
319 |
|
[MAN]D:953 |
3 |
1 |
294 |
f |
D |
x,y,z |
1_555 |
2 |
1 |
16633 |
9.2 |
0.1 |
0.307 |
0 |
0 |
0 |
0.000 |
| 208 |
320 |
|
[NAG]D:910 |
2 |
1 |
364 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
16708 |
8.9 |
0.1 |
0.245 |
0 |
0 |
0 |
0.000 |
321 |
|
[NAG]B:910 |
3 |
1 |
366 |
◊ |
H |
x,y,z |
1_555 |
2 |
2 |
16254 |
8.1 |
0.1 |
0.260 |
0 |
0 |
0 |
0.000 |
322 |
|
[NAG]J:910 |
1 |
1 |
365 |
◊ |
J |
-x,-y,z |
2_555 |
1 |
1 |
15868 |
4.8 |
0.1 |
0.327 |
0 |
0 |
0 |
0.000 |
| Average: |
7.3 |
0.1 |
0.277 |
0 |
0 |
0 |
0.000 |
| 209 |
323 |
|
[BMA]F:955 |
2 |
1 |
293 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
16633 |
8.7 |
0.1 |
0.327 |
0 |
0 |
0 |
0.000 |
| 210 |
324 |
|
[SO4]F:823 |
1 |
1 |
184 |
◊ |
[SO4]E:203 |
x,y,z |
1_555 |
1 |
1 |
186 |
8.6 |
-2.1 |
0.800 |
0 |
0 |
0 |
0.008 |
| 211 |
325 |
|
[NAG]B:902 |
1 |
1 |
363 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
8401 |
8.5 |
0.6 |
0.801 |
0 |
0 |
0 |
0.000 |
| 212 |
326 |
|
[MAN]F:952 |
2 |
1 |
292 |
f |
[NAG]F:906 |
x,y,z |
1_555 |
1 |
1 |
364 |
8.4 |
0.4 |
0.275 |
0 |
0 |
0 |
0.000 |
| 213 |
327 |
|
[SO4]E:201 |
1 |
1 |
185 |
◊ |
L |
x-1/2,-y+1/2,-z-1 |
4_454 |
1 |
1 |
14983 |
8.0 |
-0.8 |
0.806 |
0 |
0 |
0 |
0.000 |
| 214 |
328 |
|
[BMA]B:956 |
3 |
1 |
292 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
8212 |
7.6 |
0.3 |
0.484 |
0 |
0 |
0 |
0.000 |
| 215 |
329 |
|
[SO4]C:203 |
1 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
16588 |
7.6 |
-1.0 |
0.584 |
0 |
0 |
0 |
0.010 |
| 216 |
330 |
|
[NAG]D:905 |
1 |
1 |
362 |
◊ |
J |
-x,-y,z |
2_555 |
2 |
1 |
15868 |
7.4 |
0.1 |
0.407 |
0 |
0 |
0 |
0.000 |
331 |
|
[NAG]J:905 |
1 |
1 |
361 |
◊ |
D |
-x,-y,z |
2_555 |
1 |
1 |
16633 |
0.7 |
0.0 |
0.276 |
0 |
0 |
0 |
0.000 |
| Average: |
4.1 |
0.1 |
0.341 |
0 |
0 |
0 |
0.000 |
| 217 |
332 |
|
[NAG]L:910 |
1 |
1 |
365 |
◊ |
L |
-x,-y,z |
2_555 |
1 |
1 |
14983 |
7.1 |
0.1 |
0.293 |
0 |
0 |
0 |
0.000 |
| 218 |
333 |
|
[MAN]D:952 |
1 |
1 |
291 |
◊ |
[BMA]H:951 |
x,y,z |
1_555 |
1 |
1 |
291 |
6.8 |
0.3 |
0.182 |
0 |
0 |
0 |
0.000 |
| 219 |
334 |
|
[MAN]H:952 |
3 |
1 |
294 |
f |
[NAG]H:906 |
x,y,z |
1_555 |
1 |
1 |
363 |
6.3 |
0.3 |
0.182 |
0 |
0 |
0 |
0.000 |
| 220 |
335 |
|
[MAN]B:954 |
1 |
1 |
294 |
f |
[BMA]B:951 |
x,y,z |
1_555 |
1 |
1 |
290 |
5.6 |
0.2 |
0.182 |
0 |
0 |
0 |
0.000 |
| 221 |
336 |
|
[NAG]F:908 |
3 |
1 |
364 |
◊ |
[SO4]E:202 |
x,y,z |
1_555 |
1 |
1 |
186 |
4.8 |
-0.5 |
0.413 |
0 |
0 |
0 |
0.006 |
| 222 |
337 |
|
[NAG]D:905 |
2 |
1 |
362 |
f |
[SO4]D:421 |
x,y,z |
1_555 |
2 |
1 |
185 |
4.8 |
-0.4 |
0.452 |
0 |
0 |
0 |
0.015 |
| 223 |
338 |
|
[MAN]H:952 |
2 |
1 |
294 |
f |
H |
x,y,z |
1_555 |
2 |
2 |
16254 |
4.3 |
0.1 |
0.398 |
0 |
0 |
0 |
0.000 |
| 224 |
339 |
|
[MAN]B:953 |
2 |
1 |
293 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
16588 |
4.1 |
0.1 |
0.319 |
0 |
0 |
0 |
0.000 |
| 225 |
340 |
|
[BMA]J:955 |
1 |
1 |
293 |
◊ |
J |
-x,-y,z |
2_555 |
1 |
1 |
15868 |
4.0 |
0.2 |
0.364 |
0 |
0 |
0 |
0.000 |
| 226 |
341 |
|
[MAN]H:952 |
1 |
1 |
294 |
◊ |
[MAN]D:952 |
x,y,z |
1_555 |
1 |
1 |
291 |
3.3 |
0.1 |
0.182 |
0 |
0 |
0 |
0.000 |
| 227 |
342 |
|
[NAG]F:910 |
1 |
1 |
362 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
16633 |
3.3 |
0.1 |
0.341 |
0 |
0 |
0 |
0.000 |
| 228 |
343 |
|
[SO4]L:412 |
1 |
1 |
184 |
◊ |
K |
x,y,z |
1_555 |
1 |
1 |
8062 |
3.3 |
-0.4 |
0.856 |
0 |
0 |
0 |
0.012 |
| 229 |
344 |
|
[NAG]J:906 |
1 |
1 |
361 |
◊ |
D |
-x,-y,z |
2_555 |
1 |
1 |
16633 |
3.3 |
-0.0 |
0.328 |
0 |
0 |
0 |
0.000 |
| 230 |
345 |
|
K |
3 |
1 |
8062 |
◊ |
[NAG]D:903 |
x-1/2,-y+1/2,-z-1 |
4_454 |
1 |
1 |
363 |
2.8 |
-0.0 |
0.284 |
0 |
0 |
0 |
0.000 |
| 231 |
346 |
|
[NAG]J:905 |
1 |
1 |
361 |
◊ |
[SO4]D:420 |
-x,-y,z |
2_555 |
2 |
1 |
186 |
2.1 |
-0.2 |
0.378 |
0 |
0 |
0 |
0.007 |
| 232 |
347 |
|
[FUC]F:999 |
1 |
1 |
278 |
◊ |
J |
x,y,z |
1_555 |
1 |
1 |
15868 |
2.1 |
-0.0 |
0.304 |
0 |
0 |
0 |
0.000 |
| 233 |
348 |
|
[NAG]F:903 |
1 |
1 |
365 |
◊ |
[NAG]D:903 |
x-1,y,z |
1_455 |
2 |
1 |
363 |
2.0 |
0.1 |
0.171 |
0 |
0 |
0 |
0.000 |
| 234 |
349 |
|
[MAN]D:953 |
1 |
1 |
294 |
f |
[NAG]D:906 |
x,y,z |
1_555 |
1 |
1 |
362 |
1.6 |
0.0 |
0.161 |
0 |
0 |
0 |
0.000 |
| 235 |
350 |
|
[MAN]F:953 |
2 |
1 |
293 |
f |
[NAG]F:906 |
x,y,z |
1_555 |
1 |
1 |
364 |
1.5 |
0.0 |
0.194 |
0 |
0 |
0 |
0.000 |
| 236 |
351 |
|
[BMA]B:956 |
1 |
1 |
292 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
16254 |
1.5 |
0.0 |
0.357 |
0 |
0 |
0 |
0.000 |
| 237 |
352 |
|
[BMA]H:956 |
1 |
1 |
294 |
◊ |
[NAG]B:908 |
x,y,z |
1_555 |
1 |
1 |
366 |
1.4 |
0.0 |
0.161 |
0 |
0 |
0 |
0.000 |
| 238 |
353 |
|
[MAN]H:953 |
1 |
1 |
294 |
f |
[NAG]H:906 |
x,y,z |
1_555 |
1 |
1 |
363 |
1.1 |
0.0 |
0.161 |
0 |
0 |
0 |
0.000 |
| 239 |
354 |
|
[BMA]L:958 |
1 |
1 |
294 |
f |
[FUC]L:999 |
x,y,z |
1_555 |
1 |
1 |
282 |
1.0 |
0.0 |
0.191 |
0 |
0 |
0 |
0.000 |
| 240 |
355 |
|
[MAN]F:954 |
1 |
1 |
293 |
◊ |
[BMA]B:951 |
x,y,z |
1_555 |
1 |
1 |
290 |
0.1 |
0.0 |
0.182 |
0 |
0 |
0 |
0.000 |
| 241 |
356 |
|
[NAG]B:912 |
1 |
1 |
364 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
8401 |
0.1 |
0.0 |
0.302 |
0 |
0 |
0 |
0.000 |
|