| ## |
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 |
|
M |
51 |
15 |
2765 |
◊ |
L |
x,y,z |
1_555 |
54 |
14 |
2801 |
572.1 |
-17.0 |
0.598 |
0 |
0 |
0 |
0.963 |
2 |
|
J |
49 |
14 |
2772 |
◊ |
F |
x,y,z |
1_555 |
45 |
14 |
2801 |
562.4 |
-16.7 |
0.506 |
0 |
0 |
0 |
0.963 |
3 |
|
H |
45 |
14 |
2783 |
◊ |
G |
x,y,z |
1_555 |
50 |
14 |
2774 |
557.9 |
-16.7 |
0.475 |
0 |
0 |
0 |
0.963 |
4 |
|
O |
51 |
14 |
2771 |
◊ |
K |
x,y,z |
1_555 |
45 |
14 |
2756 |
556.4 |
-16.9 |
0.499 |
0 |
0 |
0 |
0.963 |
5 |
|
L |
50 |
14 |
2801 |
◊ |
K |
x,y,z |
1_555 |
54 |
14 |
2756 |
553.8 |
-16.8 |
0.611 |
0 |
0 |
0 |
0.963 |
6 |
|
G |
45 |
14 |
2774 |
◊ |
F |
x,y,z |
1_555 |
54 |
14 |
2801 |
550.3 |
-16.8 |
0.543 |
0 |
0 |
0 |
0.963 |
7 |
|
B |
45 |
14 |
2778 |
◊ |
A |
x,y,z |
1_555 |
50 |
14 |
2789 |
549.4 |
-16.8 |
0.472 |
0 |
0 |
0 |
0.963 |
8 |
|
N |
44 |
14 |
2683 |
◊ |
M |
x,y,z |
1_555 |
51 |
14 |
2765 |
548.6 |
-16.8 |
0.519 |
0 |
0 |
0 |
0.963 |
9 |
|
E |
56 |
15 |
2804 |
◊ |
A |
x,y,z |
1_555 |
47 |
14 |
2789 |
548.3 |
-16.7 |
0.530 |
0 |
0 |
0 |
0.963 |
10 |
|
E |
42 |
14 |
2804 |
◊ |
D |
x,y,z |
1_555 |
51 |
14 |
2738 |
546.8 |
-17.1 |
0.398 |
0 |
0 |
0 |
0.963 |
11 |
|
J |
45 |
14 |
2772 |
◊ |
I |
x,y,z |
1_555 |
53 |
15 |
2745 |
539.7 |
-16.4 |
0.455 |
0 |
0 |
0 |
0.963 |
12 |
|
O |
45 |
14 |
2771 |
◊ |
N |
x,y,z |
1_555 |
51 |
14 |
2683 |
537.0 |
-16.6 |
0.532 |
0 |
0 |
0 |
0.963 |
13 |
|
C |
44 |
14 |
2725 |
◊ |
B |
x,y,z |
1_555 |
52 |
14 |
2778 |
534.1 |
-15.7 |
0.528 |
0 |
0 |
0 |
0.963 |
14 |
|
I |
44 |
14 |
2745 |
◊ |
H |
x,y,z |
1_555 |
50 |
13 |
2783 |
534.1 |
-16.6 |
0.412 |
0 |
0 |
0 |
0.963 |
15 |
|
D |
46 |
14 |
2738 |
◊ |
C |
x,y,z |
1_555 |
51 |
14 |
2725 |
531.9 |
-16.5 |
0.494 |
0 |
0 |
0 |
0.963 |
| Average: |
548.2 |
-16.7 |
0.505 |
0 |
0 |
0 |
0.963 |
| 2 |
16 |
|
G |
42 |
9 |
2774 |
◊ |
O |
x-1/2,-y+1/2,-z |
4_455 |
32 |
9 |
2771 |
336.2 |
-8.5 |
0.777 |
0 |
0 |
0 |
0.000 |
17 |
|
L |
29 |
7 |
2801 |
◊ |
J |
x-1/2,-y+1/2,-z |
4_455 |
38 |
9 |
2772 |
304.3 |
-9.2 |
0.719 |
0 |
0 |
0 |
0.000 |
18 |
|
K |
31 |
8 |
2756 |
◊ |
A |
x,y,z |
1_555 |
44 |
10 |
2789 |
292.5 |
-8.3 |
0.770 |
0 |
0 |
0 |
0.000 |
| Average: |
311.0 |
-8.7 |
0.755 |
0 |
0 |
0 |
0.000 |
| 3 |
19 |
|
N |
32 |
9 |
2683 |
◊ |
N |
-x,-y,z |
2_555 |
32 |
9 |
2683 |
301.6 |
-9.2 |
0.794 |
0 |
0 |
0 |
1.000 |
| 4 |
20 |
|
K |
35 |
9 |
2756 |
◊ |
E |
x,y,z |
1_555 |
26 |
6 |
2804 |
285.1 |
-6.4 |
0.863 |
1 |
0 |
0 |
0.000 |
21 |
|
F |
24 |
6 |
2801 |
◊ |
O |
x-1/2,-y+1/2,-z |
4_455 |
32 |
7 |
2771 |
264.2 |
-5.6 |
0.889 |
0 |
0 |
0 |
0.000 |
22 |
|
L |
27 |
7 |
2801 |
◊ |
I |
x-1/2,-y+1/2,-z |
4_455 |
22 |
6 |
2745 |
252.5 |
-5.8 |
0.786 |
0 |
0 |
0 |
0.000 |
| Average: |
267.3 |
-5.9 |
0.846 |
0 |
0 |
0 |
0.000 |
| 5 |
23 |
|
M |
29 |
9 |
2765 |
◊ |
F |
-x-1/2,y-1/2,-z |
3_445 |
31 |
8 |
2801 |
255.8 |
-5.3 |
0.920 |
1 |
0 |
0 |
0.000 |
| 6 |
24 |
|
B |
26 |
6 |
2778 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
27 |
8 |
2738 |
253.0 |
-7.8 |
0.680 |
0 |
0 |
0 |
0.016 |
25 |
|
H |
25 |
7 |
2783 |
◊ |
C |
x,y,z |
1_555 |
26 |
7 |
2725 |
221.7 |
-6.2 |
0.758 |
0 |
0 |
0 |
0.016 |
| Average: |
237.3 |
-7.0 |
0.719 |
0 |
0 |
0 |
0.016 |
| 7 |
26 |
|
N |
21 |
5 |
2683 |
◊ |
F |
-x-1/2,y-1/2,-z |
3_445 |
24 |
7 |
2801 |
233.9 |
-5.9 |
0.773 |
0 |
0 |
0 |
0.000 |
| 8 |
27 |
|
[C8E]B:106 |
18 |
1 |
594 |
◊ |
B |
x,y,z |
1_555 |
22 |
8 |
2778 |
200.2 |
-0.1 |
0.566 |
0 |
0 |
0 |
0.000 |
| 9 |
28 |
|
[C8E]H:102 |
18 |
1 |
623 |
◊ |
H |
x,y,z |
1_555 |
29 |
7 |
2783 |
199.7 |
0.6 |
0.550 |
1 |
0 |
0 |
0.000 |
| 10 |
29 |
|
[C8E]M:102 |
18 |
1 |
613 |
◊ |
M |
x,y,z |
1_555 |
24 |
7 |
2765 |
197.2 |
-2.3 |
0.418 |
0 |
0 |
0 |
0.000 |
| 11 |
30 |
|
[C8E]B:105 |
19 |
1 |
608 |
◊ |
I |
x-1/2,-y+1/2,-z |
4_455 |
22 |
7 |
2745 |
181.7 |
-0.8 |
0.418 |
0 |
0 |
0 |
0.000 |
| 12 |
31 |
|
O |
15 |
5 |
2771 |
◊ |
N |
-x,-y,z |
2_555 |
23 |
6 |
2683 |
179.3 |
-4.3 |
0.820 |
0 |
0 |
0 |
0.042 |
| 13 |
32 |
|
[C8E]B:104 |
18 |
1 |
618 |
f |
B |
x,y,z |
1_555 |
32 |
6 |
2778 |
165.1 |
-0.5 |
0.590 |
0 |
0 |
0 |
0.004 |
| 14 |
33 |
|
[C8E]O:101 |
15 |
1 |
611 |
◊ |
O |
x,y,z |
1_555 |
15 |
4 |
2771 |
158.5 |
2.7 |
0.544 |
0 |
0 |
0 |
0.000 |
| 15 |
34 |
|
[C8E]A:102 |
18 |
1 |
577 |
◊ |
A |
x,y,z |
1_555 |
21 |
4 |
2789 |
151.8 |
-0.8 |
0.437 |
0 |
0 |
0 |
0.006 |
| 16 |
35 |
|
[C8E]A:102 |
18 |
1 |
577 |
◊ |
K |
x,y,z |
1_555 |
21 |
5 |
2756 |
144.2 |
2.8 |
0.654 |
1 |
0 |
0 |
0.000 |
| 17 |
36 |
|
[C8E]M:103 |
14 |
1 |
571 |
◊ |
M |
x,y,z |
1_555 |
13 |
5 |
2765 |
142.5 |
-0.9 |
0.362 |
0 |
0 |
0 |
0.010 |
| 18 |
37 |
|
C |
12 |
5 |
2725 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
17 |
4 |
2738 |
135.4 |
-2.1 |
0.858 |
0 |
0 |
0 |
0.000 |
38 |
|
H |
17 |
4 |
2783 |
◊ |
D |
x,y,z |
1_555 |
11 |
5 |
2738 |
134.8 |
-2.4 |
0.828 |
0 |
0 |
0 |
0.000 |
39 |
|
I |
9 |
4 |
2745 |
◊ |
C |
x,y,z |
1_555 |
16 |
3 |
2725 |
110.1 |
-2.9 |
0.657 |
0 |
0 |
0 |
0.000 |
40 |
|
B |
13 |
3 |
2778 |
◊ |
E |
x-1/2,-y+1/2,-z |
4_455 |
11 |
2 |
2804 |
101.7 |
-2.4 |
0.783 |
0 |
0 |
0 |
0.000 |
| Average: |
120.5 |
-2.4 |
0.782 |
0 |
0 |
0 |
0.000 |
| 19 |
41 |
|
[C8E]H:102 |
14 |
1 |
623 |
◊ |
E |
x-1/2,-y+1/2,-z |
4_455 |
25 |
4 |
2804 |
134.1 |
-2.7 |
0.314 |
0 |
0 |
0 |
0.000 |
| 20 |
42 |
|
[C8E]B:106 |
9 |
1 |
594 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
9 |
6 |
2738 |
121.1 |
0.1 |
0.482 |
0 |
0 |
0 |
0.000 |
| 21 |
43 |
|
[C8E]H:103 |
12 |
1 |
597 |
◊ |
H |
x,y,z |
1_555 |
10 |
6 |
2783 |
119.9 |
-0.5 |
0.396 |
0 |
0 |
0 |
0.000 |
| 22 |
44 |
|
[C8E]H:101 |
9 |
1 |
331 |
◊ |
H |
x,y,z |
1_555 |
14 |
4 |
2783 |
113.0 |
2.3 |
0.883 |
0 |
0 |
0 |
0.000 |
| 23 |
45 |
|
N |
14 |
4 |
2683 |
◊ |
J |
-x-1/2,y-1/2,-z |
3_445 |
8 |
2 |
2772 |
112.4 |
0.3 |
0.965 |
0 |
0 |
0 |
0.000 |
| 24 |
46 |
|
[C8E]M:102 |
9 |
1 |
613 |
◊ |
J |
x-1/2,-y+1/2,-z |
4_455 |
21 |
5 |
2772 |
111.4 |
2.8 |
0.841 |
0 |
0 |
0 |
0.000 |
| 25 |
47 |
|
[C8E]H:103 |
9 |
1 |
597 |
◊ |
E |
x-1/2,-y+1/2,-z |
4_455 |
10 |
4 |
2804 |
110.2 |
1.1 |
0.581 |
0 |
0 |
0 |
0.000 |
| 26 |
48 |
|
[C8E]B:104 |
12 |
1 |
618 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
16 |
4 |
2738 |
109.8 |
1.9 |
0.764 |
0 |
0 |
0 |
0.000 |
| 27 |
49 |
|
[C8E]B:104 |
13 |
1 |
618 |
◊ |
C |
x-1/2,-y+1/2,-z |
4_455 |
14 |
3 |
2725 |
109.7 |
-0.9 |
0.381 |
2 |
0 |
0 |
0.000 |
| 28 |
50 |
|
[C8E]M:103 |
14 |
1 |
571 |
◊ |
[C8E]M:103 |
-x-1,-y,z |
2_455 |
14 |
1 |
571 |
107.1 |
1.4 |
0.192 |
0 |
0 |
0 |
0.000 |
| 29 |
51 |
|
[C8E]H:101 |
9 |
1 |
331 |
f |
C |
x,y,z |
1_555 |
13 |
3 |
2725 |
98.0 |
1.6 |
0.872 |
0 |
0 |
0 |
0.000 |
| 30 |
52 |
|
[C8E]H:103 |
8 |
1 |
597 |
f |
C |
x,y,z |
1_555 |
13 |
4 |
2725 |
97.2 |
-2.0 |
0.370 |
0 |
0 |
0 |
0.014 |
| 31 |
53 |
|
G |
12 |
3 |
2774 |
◊ |
[C8E]O:101 |
x-1/2,-y+1/2,-z |
4_455 |
9 |
1 |
611 |
89.6 |
0.6 |
0.553 |
0 |
0 |
0 |
0.000 |
| 32 |
54 |
|
[C8E]O:101 |
10 |
1 |
611 |
◊ |
E |
x,y,z |
1_555 |
13 |
4 |
2804 |
89.6 |
-0.5 |
0.445 |
0 |
0 |
0 |
0.000 |
| 33 |
55 |
|
[C8E]D:101 |
9 |
1 |
407 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
2789 |
88.3 |
0.7 |
0.062 |
0 |
0 |
0 |
0.000 |
| 34 |
56 |
|
[C8E]M:101 |
9 |
1 |
405 |
◊ |
M |
x,y,z |
1_555 |
5 |
3 |
2765 |
87.0 |
0.7 |
0.056 |
0 |
0 |
0 |
0.000 |
57 |
|
[C8E]G:103 |
8 |
1 |
404 |
◊ |
H |
x,y,z |
1_555 |
6 |
3 |
2783 |
77.6 |
1.2 |
0.137 |
0 |
0 |
0 |
0.000 |
| Average: |
82.3 |
0.9 |
0.096 |
0 |
0 |
0 |
0.000 |
| 35 |
58 |
|
[C8E]O:101 |
6 |
1 |
611 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
2789 |
86.9 |
0.1 |
0.555 |
0 |
0 |
0 |
0.000 |
| 36 |
59 |
|
[C8E]M:101 |
8 |
1 |
405 |
◊ |
K |
x,y,z |
1_555 |
5 |
3 |
2756 |
86.7 |
1.1 |
0.104 |
0 |
0 |
0 |
0.000 |
| 37 |
60 |
|
[C8E]D:101 |
11 |
1 |
407 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
2778 |
85.3 |
0.8 |
0.042 |
0 |
0 |
0 |
0.000 |
| 38 |
61 |
|
[C8E]M:101 |
10 |
1 |
405 |
◊ |
L |
x,y,z |
1_555 |
7 |
3 |
2801 |
85.1 |
0.8 |
0.072 |
0 |
0 |
0 |
0.000 |
62 |
|
[C8E]G:103 |
11 |
1 |
404 |
◊ |
G |
x,y,z |
1_555 |
5 |
3 |
2774 |
85.0 |
0.9 |
0.042 |
0 |
0 |
0 |
0.000 |
| Average: |
85.0 |
0.9 |
0.057 |
0 |
0 |
0 |
0.000 |
| 39 |
63 |
|
[C8E]B:105 |
9 |
1 |
608 |
◊ |
J |
x-1/2,-y+1/2,-z |
4_455 |
14 |
4 |
2772 |
84.3 |
-0.9 |
0.439 |
0 |
0 |
0 |
0.000 |
| 40 |
64 |
|
[C8E]M:103 |
7 |
1 |
571 |
◊ |
J |
-x-1/2,y-1/2,-z |
3_445 |
6 |
4 |
2772 |
83.9 |
1.7 |
0.557 |
0 |
0 |
0 |
0.000 |
| 41 |
65 |
|
[C8E]M:101 |
11 |
1 |
405 |
◊ |
N |
x,y,z |
1_555 |
5 |
3 |
2683 |
83.4 |
1.0 |
0.041 |
0 |
0 |
0 |
0.000 |
| 42 |
66 |
|
[C8E]G:103 |
7 |
1 |
404 |
◊ |
J |
x,y,z |
1_555 |
5 |
3 |
2772 |
83.2 |
1.3 |
0.167 |
0 |
0 |
0 |
0.000 |
67 |
|
[C8E]M:101 |
9 |
1 |
405 |
◊ |
O |
x,y,z |
1_555 |
5 |
3 |
2771 |
81.4 |
1.2 |
0.086 |
0 |
0 |
0 |
0.000 |
| Average: |
82.3 |
1.2 |
0.127 |
0 |
0 |
0 |
0.000 |
| 43 |
68 |
|
[C8E]B:106 |
11 |
1 |
594 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
2789 |
83.0 |
0.1 |
0.492 |
0 |
0 |
0 |
0.000 |
| 44 |
69 |
|
[C8E]H:102 |
14 |
1 |
623 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
2778 |
83.0 |
1.2 |
0.511 |
1 |
0 |
0 |
0.000 |
| 45 |
70 |
|
[C8E]D:101 |
9 |
1 |
407 |
◊ |
D |
x,y,z |
1_555 |
5 |
3 |
2738 |
82.7 |
1.2 |
0.094 |
0 |
0 |
0 |
0.000 |
| 46 |
71 |
|
[C8E]D:101 |
8 |
1 |
407 |
◊ |
E |
x,y,z |
1_555 |
5 |
3 |
2804 |
82.6 |
1.1 |
0.121 |
0 |
0 |
0 |
0.000 |
| 47 |
72 |
|
[C8E]B:105 |
8 |
1 |
608 |
◊ |
L |
x,y,z |
1_555 |
10 |
5 |
2801 |
82.4 |
1.3 |
0.672 |
0 |
0 |
0 |
0.000 |
| 48 |
73 |
|
[C8E]M:102 |
7 |
1 |
613 |
f |
J |
-x-1/2,y-1/2,-z |
3_445 |
11 |
4 |
2772 |
82.2 |
-2.8 |
0.311 |
0 |
0 |
0 |
0.032 |
| 49 |
74 |
|
[C8E]G:103 |
9 |
1 |
404 |
◊ |
I |
x,y,z |
1_555 |
5 |
3 |
2745 |
81.2 |
1.2 |
0.084 |
0 |
0 |
0 |
0.000 |
| 50 |
75 |
|
[C8E]G:103 |
9 |
1 |
404 |
◊ |
F |
x,y,z |
1_555 |
5 |
3 |
2801 |
81.0 |
1.1 |
0.083 |
0 |
0 |
0 |
0.000 |
| 51 |
76 |
|
[SO4]G:101 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
17 |
3 |
2725 |
80.8 |
-11.7 |
0.935 |
0 |
0 |
0 |
0.082 |
| 52 |
77 |
|
[C8E]H:103 |
6 |
1 |
597 |
◊ |
G |
x,y,z |
1_555 |
6 |
4 |
2774 |
80.3 |
1.9 |
0.626 |
0 |
0 |
0 |
0.000 |
| 53 |
78 |
|
[C8E]D:101 |
9 |
1 |
407 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
2725 |
80.2 |
1.0 |
0.082 |
0 |
0 |
0 |
0.000 |
| 54 |
79 |
|
[C8E]H:102 |
9 |
1 |
623 |
◊ |
C |
x,y,z |
1_555 |
11 |
3 |
2725 |
78.6 |
1.6 |
0.695 |
0 |
0 |
0 |
0.000 |
| 55 |
80 |
|
M |
15 |
3 |
2765 |
◊ |
I |
x-1/2,-y+1/2,-z |
4_455 |
6 |
2 |
2745 |
76.8 |
1.1 |
0.964 |
1 |
0 |
0 |
0.000 |
81 |
|
L |
16 |
3 |
2801 |
◊ |
E |
x,y,z |
1_555 |
7 |
2 |
2804 |
71.6 |
0.5 |
0.962 |
2 |
0 |
0 |
0.000 |
82 |
|
F |
5 |
1 |
2801 |
◊ |
K |
x-1/2,-y+1/2,-z |
4_455 |
11 |
3 |
2756 |
56.6 |
1.0 |
0.949 |
1 |
0 |
0 |
0.000 |
| Average: |
68.3 |
0.8 |
0.958 |
1 |
0 |
0 |
0.000 |
| 56 |
83 |
|
H |
8 |
3 |
2783 |
◊ |
I |
x,y,z-1 |
1_554 |
11 |
3 |
2745 |
75.1 |
1.1 |
0.953 |
1 |
0 |
0 |
0.000 |
84 |
|
E |
10 |
3 |
2804 |
◊ |
D |
x,y,z-1 |
1_554 |
8 |
3 |
2738 |
73.5 |
1.0 |
0.950 |
1 |
0 |
0 |
0.000 |
85 |
|
C |
8 |
2 |
2725 |
◊ |
B |
x,y,z-1 |
1_554 |
6 |
3 |
2778 |
61.1 |
-0.1 |
0.900 |
1 |
0 |
0 |
0.000 |
86 |
|
D |
8 |
2 |
2738 |
◊ |
C |
x,y,z-1 |
1_554 |
6 |
3 |
2725 |
60.8 |
-0.3 |
0.887 |
1 |
0 |
0 |
0.000 |
87 |
|
J |
7 |
2 |
2772 |
◊ |
F |
x,y,z-1 |
1_554 |
6 |
2 |
2801 |
59.8 |
0.2 |
0.895 |
0 |
0 |
0 |
0.000 |
88 |
|
N |
5 |
3 |
2683 |
◊ |
O |
x,y,z-1 |
1_554 |
8 |
2 |
2771 |
55.0 |
-0.0 |
0.912 |
1 |
0 |
0 |
0.000 |
89 |
|
O |
5 |
3 |
2771 |
◊ |
K |
x,y,z-1 |
1_554 |
6 |
2 |
2756 |
40.5 |
-0.8 |
0.814 |
0 |
0 |
0 |
0.000 |
90 |
|
M |
6 |
3 |
2765 |
◊ |
N |
x,y,z-1 |
1_554 |
6 |
1 |
2683 |
40.5 |
-0.3 |
0.857 |
0 |
0 |
0 |
0.000 |
91 |
|
F |
5 |
3 |
2801 |
◊ |
G |
x,y,z-1 |
1_554 |
5 |
1 |
2774 |
39.4 |
-0.3 |
0.854 |
0 |
0 |
0 |
0.000 |
92 |
|
A |
5 |
2 |
2789 |
◊ |
E |
x,y,z-1 |
1_554 |
5 |
3 |
2804 |
36.0 |
0.4 |
0.922 |
0 |
0 |
0 |
0.000 |
93 |
|
B |
4 |
1 |
2778 |
◊ |
A |
x,y,z-1 |
1_554 |
5 |
3 |
2789 |
34.9 |
-0.2 |
0.816 |
0 |
0 |
0 |
0.000 |
94 |
|
K |
4 |
2 |
2756 |
◊ |
L |
x,y,z-1 |
1_554 |
5 |
1 |
2801 |
33.0 |
-0.7 |
0.780 |
0 |
0 |
0 |
0.000 |
95 |
|
G |
5 |
2 |
2774 |
◊ |
H |
x,y,z-1 |
1_554 |
4 |
1 |
2783 |
31.6 |
-0.1 |
0.841 |
0 |
0 |
0 |
0.000 |
96 |
|
I |
3 |
3 |
2745 |
◊ |
J |
x,y,z-1 |
1_554 |
5 |
1 |
2772 |
29.4 |
0.2 |
0.900 |
0 |
0 |
0 |
0.000 |
97 |
|
L |
2 |
2 |
2801 |
◊ |
M |
x,y,z-1 |
1_554 |
7 |
2 |
2765 |
22.6 |
-0.3 |
0.808 |
0 |
0 |
0 |
0.000 |
| Average: |
46.2 |
-0.0 |
0.873 |
0 |
0 |
0 |
0.000 |
| 57 |
98 |
|
[C8E]B:105 |
10 |
1 |
608 |
◊ |
K |
x,y,z |
1_555 |
8 |
3 |
2756 |
74.8 |
0.9 |
0.527 |
0 |
0 |
0 |
0.000 |
| 58 |
99 |
|
[C8E]K:102 |
8 |
1 |
335 |
◊ |
O |
x,y,z |
1_555 |
9 |
3 |
2771 |
74.0 |
0.9 |
0.784 |
0 |
0 |
0 |
0.000 |
| 59 |
100 |
|
[C8E]G:102 |
8 |
1 |
337 |
◊ |
I |
x,y,z |
1_555 |
7 |
3 |
2745 |
73.8 |
0.9 |
0.642 |
0 |
0 |
0 |
0.000 |
| 60 |
101 |
|
[C8E]B:105 |
12 |
1 |
608 |
f |
[C8E]A:102 |
x,y,z |
1_555 |
7 |
1 |
577 |
73.6 |
2.8 |
0.392 |
0 |
0 |
0 |
0.000 |
| 61 |
102 |
|
[C8E]K:102 |
7 |
1 |
335 |
◊ |
K |
x,y,z |
1_555 |
8 |
3 |
2756 |
73.2 |
1.0 |
0.754 |
0 |
0 |
0 |
0.000 |
| 62 |
103 |
|
[C8E]A:101 |
8 |
1 |
336 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
2789 |
72.9 |
0.9 |
0.733 |
0 |
0 |
0 |
0.000 |
| 63 |
104 |
|
[C8E]G:102 |
8 |
1 |
337 |
◊ |
J |
x,y,z |
1_555 |
9 |
3 |
2772 |
71.6 |
0.9 |
0.788 |
0 |
0 |
0 |
0.000 |
| 64 |
105 |
|
[C8E]G:102 |
8 |
1 |
337 |
f |
G |
x,y,z |
1_555 |
8 |
3 |
2774 |
71.0 |
0.9 |
0.749 |
0 |
0 |
0 |
0.000 |
| 65 |
106 |
|
[C8E]A:101 |
8 |
1 |
336 |
◊ |
E |
x,y,z |
1_555 |
7 |
3 |
2804 |
71.0 |
0.9 |
0.686 |
0 |
0 |
0 |
0.000 |
| 66 |
107 |
|
[C8E]A:101 |
8 |
1 |
336 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
2738 |
70.9 |
1.0 |
0.751 |
0 |
0 |
0 |
0.000 |
| 67 |
108 |
|
[C8E]A:101 |
8 |
1 |
336 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
2725 |
70.4 |
0.9 |
0.758 |
0 |
0 |
0 |
0.000 |
| 68 |
109 |
|
[C8E]G:102 |
8 |
1 |
337 |
◊ |
F |
x,y,z |
1_555 |
9 |
3 |
2801 |
68.8 |
0.8 |
0.815 |
0 |
0 |
0 |
0.000 |
| 69 |
110 |
|
[C8E]A:102 |
11 |
1 |
577 |
f |
B |
x,y,z |
1_555 |
16 |
4 |
2778 |
68.4 |
-1.2 |
0.361 |
0 |
0 |
0 |
0.008 |
| 70 |
111 |
|
[C8E]A:101 |
8 |
1 |
336 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
2778 |
68.1 |
0.8 |
0.770 |
0 |
0 |
0 |
0.000 |
| 71 |
112 |
|
[C8E]G:102 |
6 |
1 |
337 |
◊ |
H |
x,y,z |
1_555 |
9 |
3 |
2783 |
67.5 |
0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| 72 |
113 |
|
[C8E]K:102 |
7 |
1 |
335 |
◊ |
L |
x,y,z |
1_555 |
6 |
3 |
2801 |
66.6 |
1.0 |
0.670 |
0 |
0 |
0 |
0.000 |
| 73 |
114 |
|
[C8E]K:102 |
6 |
1 |
335 |
◊ |
M |
x,y,z |
1_555 |
6 |
3 |
2765 |
66.5 |
1.0 |
0.652 |
0 |
0 |
0 |
0.000 |
| 74 |
115 |
|
[C8E]K:102 |
9 |
1 |
335 |
f |
N |
x,y,z |
1_555 |
9 |
3 |
2683 |
66.2 |
0.9 |
0.830 |
0 |
0 |
0 |
0.000 |
| 75 |
116 |
|
[C8E]B:106 |
5 |
1 |
594 |
◊ |
I |
x-1/2,-y+1/2,-z |
4_455 |
7 |
4 |
2745 |
65.6 |
-2.0 |
0.329 |
0 |
0 |
0 |
0.000 |
| 76 |
117 |
|
L |
5 |
1 |
2801 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
2789 |
65.6 |
-1.7 |
0.656 |
0 |
0 |
0 |
0.110 |
118 |
|
M |
5 |
1 |
2765 |
◊ |
J |
x-1/2,-y+1/2,-z |
4_455 |
8 |
3 |
2772 |
61.9 |
-1.7 |
0.649 |
0 |
0 |
0 |
0.110 |
119 |
|
G |
7 |
2 |
2774 |
◊ |
K |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
2756 |
46.6 |
-1.2 |
0.659 |
0 |
0 |
0 |
0.110 |
| Average: |
58.0 |
-1.6 |
0.655 |
0 |
0 |
0 |
0.110 |
| 77 |
120 |
|
[SO4]B:103 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
2778 |
62.2 |
-8.6 |
0.915 |
0 |
0 |
0 |
0.061 |
| 78 |
121 |
|
[C8E]O:101 |
5 |
1 |
611 |
◊ |
K |
x,y,z |
1_555 |
8 |
3 |
2756 |
62.2 |
1.5 |
0.709 |
0 |
0 |
0 |
0.000 |
| 79 |
122 |
|
[SO4]B:103 |
5 |
1 |
185 |
f |
[C8E]B:104 |
x,y,z |
1_555 |
12 |
1 |
618 |
62.1 |
-7.2 |
0.563 |
0 |
0 |
0 |
0.051 |
| 80 |
123 |
|
[NH2]G:27 |
1 |
1 |
117 |
cf |
G |
x,y,z |
1_555 |
7 |
3 |
2774 |
60.6 |
0.9 |
0.936 |
0 |
0 |
0 |
0.000 |
124 |
|
[NH2]J:27 |
1 |
1 |
117 |
cf |
J |
x,y,z |
1_555 |
7 |
4 |
2772 |
59.1 |
0.9 |
0.939 |
0 |
0 |
0 |
0.000 |
125 |
|
[NH2]H:27 |
1 |
1 |
117 |
cf |
H |
x,y,z |
1_555 |
8 |
4 |
2783 |
56.0 |
0.8 |
0.946 |
0 |
0 |
0 |
0.000 |
126 |
|
[NH2]A:27 |
1 |
1 |
117 |
cf |
A |
x,y,z |
1_555 |
7 |
3 |
2789 |
53.2 |
0.7 |
0.926 |
0 |
0 |
0 |
0.000 |
127 |
|
[NH2]K:27 |
1 |
1 |
117 |
cf |
K |
x,y,z |
1_555 |
8 |
3 |
2756 |
50.9 |
0.3 |
0.914 |
0 |
0 |
0 |
0.000 |
128 |
|
[NH2]M:27 |
1 |
1 |
117 |
cf |
M |
x,y,z |
1_555 |
7 |
4 |
2765 |
50.5 |
1.0 |
0.953 |
0 |
0 |
0 |
0.000 |
129 |
|
[NH2]L:27 |
1 |
1 |
117 |
cf |
L |
x,y,z |
1_555 |
6 |
3 |
2801 |
49.4 |
0.1 |
0.880 |
0 |
0 |
0 |
0.000 |
130 |
|
[NH2]F:27 |
1 |
1 |
117 |
cf |
F |
x,y,z |
1_555 |
6 |
3 |
2801 |
48.2 |
0.3 |
0.910 |
0 |
0 |
0 |
0.000 |
| Average: |
53.5 |
0.6 |
0.926 |
0 |
0 |
0 |
0.000 |
| 81 |
131 |
|
[C8E]H:103 |
9 |
1 |
597 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
2778 |
60.2 |
-1.6 |
0.316 |
0 |
0 |
0 |
0.011 |
| 82 |
132 |
|
H |
11 |
2 |
2783 |
f |
[C8E]O:101 |
x-1/2,-y+1/2,-z |
4_455 |
6 |
1 |
611 |
60.0 |
-0.9 |
0.404 |
0 |
0 |
0 |
0.788 |
| 83 |
133 |
|
[SO4]B:102 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
6 |
2 |
2778 |
59.3 |
-7.4 |
0.954 |
3 |
0 |
0 |
0.061 |
| 84 |
134 |
|
[C8E]H:101 |
3 |
1 |
331 |
◊ |
D |
x,y,z |
1_555 |
12 |
2 |
2738 |
58.3 |
1.4 |
0.402 |
0 |
0 |
0 |
0.000 |
| 85 |
135 |
|
[NH2]N:27 |
1 |
1 |
117 |
cf |
N |
x,y,z |
1_555 |
6 |
3 |
2683 |
57.3 |
0.9 |
0.947 |
0 |
0 |
0 |
0.000 |
136 |
|
[NH2]C:27 |
1 |
1 |
117 |
cf |
C |
x,y,z |
1_555 |
5 |
4 |
2725 |
53.9 |
0.7 |
0.931 |
0 |
0 |
0 |
0.000 |
137 |
|
[NH2]B:27 |
1 |
1 |
117 |
cf |
B |
x,y,z |
1_555 |
6 |
4 |
2778 |
53.0 |
0.8 |
0.943 |
0 |
0 |
0 |
0.000 |
138 |
|
[NH2]D:27 |
1 |
1 |
117 |
cf |
D |
x,y,z |
1_555 |
6 |
4 |
2738 |
52.2 |
0.8 |
0.941 |
0 |
0 |
0 |
0.000 |
139 |
|
[NH2]O:27 |
1 |
1 |
117 |
cf |
O |
x,y,z |
1_555 |
7 |
4 |
2771 |
52.1 |
0.6 |
0.939 |
0 |
0 |
0 |
0.000 |
| Average: |
53.7 |
0.7 |
0.940 |
0 |
0 |
0 |
0.000 |
| 86 |
140 |
|
O |
6 |
2 |
2771 |
◊ |
A |
x,y,z |
1_555 |
9 |
1 |
2789 |
57.3 |
-0.4 |
0.868 |
0 |
0 |
0 |
0.000 |
141 |
|
G |
5 |
1 |
2774 |
◊ |
N |
x-1/2,-y+1/2,-z |
4_455 |
7 |
2 |
2683 |
50.8 |
-1.1 |
0.751 |
0 |
0 |
0 |
0.000 |
142 |
|
K |
5 |
2 |
2756 |
◊ |
J |
x-1/2,-y+1/2,-z |
4_455 |
9 |
1 |
2772 |
48.6 |
-0.7 |
0.850 |
0 |
0 |
0 |
0.000 |
| Average: |
52.2 |
-0.7 |
0.823 |
0 |
0 |
0 |
0.000 |
| 87 |
143 |
|
[C8E]B:104 |
6 |
1 |
618 |
◊ |
I |
x-1/2,-y+1/2,-z |
4_455 |
14 |
3 |
2745 |
56.7 |
-1.9 |
0.360 |
0 |
0 |
0 |
0.000 |
| 88 |
144 |
|
[SO4]C:101 |
5 |
1 |
184 |
◊ |
I |
x,y,z |
1_555 |
9 |
3 |
2745 |
56.5 |
-6.1 |
0.962 |
1 |
0 |
0 |
0.000 |
| 89 |
145 |
|
D |
7 |
2 |
2738 |
f |
[SO4]C:101 |
x,y,z-1 |
1_554 |
4 |
1 |
184 |
55.9 |
-6.2 |
0.964 |
4 |
0 |
0 |
0.111 |
| 90 |
146 |
|
[C8E]M:102 |
6 |
1 |
613 |
◊ |
[C8E]M:102 |
-x-1,-y,z |
2_455 |
6 |
1 |
613 |
54.0 |
-0.6 |
0.260 |
0 |
0 |
0 |
0.000 |
| 91 |
147 |
|
[SO4]K:101 |
4 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
7 |
3 |
2756 |
53.8 |
-6.6 |
0.944 |
1 |
0 |
0 |
0.522 |
| 92 |
148 |
|
[NH2]E:27 |
1 |
1 |
117 |
cf |
E |
x,y,z |
1_555 |
8 |
3 |
2804 |
53.7 |
0.6 |
0.933 |
0 |
0 |
0 |
0.000 |
149 |
|
[NH2]I:27 |
1 |
1 |
117 |
cf |
I |
x,y,z |
1_555 |
6 |
3 |
2745 |
53.7 |
0.4 |
0.889 |
0 |
0 |
0 |
0.000 |
| Average: |
53.7 |
0.5 |
0.911 |
0 |
0 |
0 |
0.000 |
| 93 |
150 |
|
C |
8 |
2 |
2725 |
f |
[SO4]B:101 |
x,y,z-1 |
1_554 |
4 |
1 |
185 |
52.9 |
-5.7 |
0.967 |
2 |
0 |
0 |
0.046 |
| 94 |
151 |
|
H |
6 |
3 |
2783 |
◊ |
E |
x-1/2,-y+1/2,-z |
4_455 |
6 |
2 |
2804 |
52.9 |
-0.8 |
0.804 |
0 |
0 |
0 |
0.000 |
152 |
|
B |
7 |
3 |
2778 |
◊ |
I |
x-1/2,-y+1/2,-z |
4_455 |
5 |
2 |
2745 |
38.0 |
-0.7 |
0.801 |
0 |
0 |
0 |
0.000 |
| Average: |
45.5 |
-0.7 |
0.802 |
0 |
0 |
0 |
0.000 |
| 95 |
153 |
|
[C8E]M:103 |
3 |
1 |
571 |
◊ |
F |
-x-1/2,y-1/2,-z |
3_445 |
6 |
4 |
2801 |
52.9 |
1.2 |
0.758 |
0 |
0 |
0 |
0.000 |
| 96 |
154 |
|
[SO4]J:101 |
4 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
8 |
3 |
2772 |
52.0 |
-6.0 |
0.963 |
3 |
0 |
0 |
0.085 |
| 97 |
155 |
|
[C8E]M:103 |
5 |
1 |
571 |
◊ |
[C8E]M:102 |
x,y,z |
1_555 |
6 |
1 |
613 |
52.0 |
0.6 |
0.265 |
0 |
0 |
0 |
0.000 |
| 98 |
156 |
|
[C8E]M:102 |
2 |
1 |
613 |
◊ |
L |
x,y,z |
1_555 |
11 |
4 |
2801 |
51.2 |
1.2 |
0.886 |
0 |
0 |
0 |
0.000 |
| 99 |
157 |
|
[SO4]L:101 |
5 |
1 |
186 |
f |
L |
x,y,z |
1_555 |
7 |
2 |
2801 |
49.3 |
-5.6 |
0.967 |
2 |
0 |
0 |
0.420 |
| 100 |
158 |
|
[C8E]B:104 |
5 |
1 |
618 |
◊ |
C |
x,y,z |
1_555 |
12 |
2 |
2725 |
49.1 |
1.1 |
0.797 |
0 |
0 |
0 |
0.000 |
| 101 |
159 |
|
[SO4]B:101 |
4 |
1 |
185 |
◊ |
E |
x-1/2,-y+1/2,-z |
4_455 |
8 |
3 |
2804 |
47.9 |
-5.0 |
0.966 |
1 |
0 |
0 |
0.000 |
| 102 |
160 |
|
K |
7 |
1 |
2756 |
◊ |
[SO4]J:101 |
x-1/2,-y+1/2,-z |
4_455 |
4 |
1 |
185 |
46.9 |
-6.1 |
0.950 |
0 |
0 |
0 |
0.000 |
| 103 |
161 |
|
G |
5 |
2 |
2774 |
◊ |
E |
x-1/2,-y+1/2,-z |
4_455 |
5 |
2 |
2804 |
46.5 |
-1.5 |
0.626 |
0 |
0 |
0 |
0.000 |
162 |
|
A |
2 |
1 |
2789 |
◊ |
I |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
2745 |
13.1 |
-0.4 |
0.588 |
0 |
0 |
0 |
0.000 |
| Average: |
29.8 |
-1.0 |
0.607 |
0 |
0 |
0 |
0.000 |
| 104 |
163 |
|
[SO4]L:101 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
4 |
3 |
2789 |
46.5 |
-5.8 |
0.688 |
0 |
0 |
0 |
0.378 |
| 105 |
164 |
|
[C8E]B:106 |
5 |
1 |
594 |
f |
C |
x-1/2,-y+1/2,-z |
4_455 |
5 |
3 |
2725 |
45.5 |
-2.2 |
0.290 |
0 |
0 |
0 |
0.015 |
| 106 |
165 |
|
G |
5 |
3 |
2774 |
◊ |
[SO4]K:101 |
x-1/2,-y+1/2,-z |
4_455 |
4 |
1 |
185 |
45.4 |
-6.1 |
0.828 |
0 |
0 |
0 |
0.458 |
| 107 |
166 |
|
M |
6 |
3 |
2765 |
◊ |
J |
-x-1/2,y-1/2,-z |
3_445 |
3 |
2 |
2772 |
44.5 |
-1.4 |
0.554 |
0 |
0 |
0 |
0.000 |
| 108 |
167 |
|
[SO4]G:101 |
4 |
1 |
185 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
5 |
1 |
2738 |
42.0 |
-4.9 |
0.964 |
0 |
0 |
0 |
0.000 |
| 109 |
168 |
|
G |
6 |
2 |
2774 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
2738 |
41.3 |
1.7 |
0.960 |
0 |
0 |
0 |
0.000 |
169 |
|
A |
3 |
1 |
2789 |
◊ |
H |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
2783 |
31.1 |
1.6 |
0.964 |
0 |
0 |
0 |
0.000 |
| Average: |
36.2 |
1.6 |
0.962 |
0 |
0 |
0 |
0.000 |
| 110 |
170 |
|
[C8E]M:103 |
5 |
1 |
571 |
◊ |
J |
x-1/2,-y+1/2,-z |
4_455 |
4 |
2 |
2772 |
40.3 |
-1.6 |
0.257 |
0 |
0 |
0 |
0.000 |
| 111 |
171 |
|
[SO4]C:101 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
2725 |
39.9 |
-4.3 |
0.982 |
2 |
0 |
0 |
0.000 |
| 112 |
172 |
|
F |
5 |
1 |
2801 |
◊ |
[SO4]K:101 |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
185 |
39.8 |
-4.3 |
0.970 |
3 |
0 |
0 |
0.000 |
| 113 |
173 |
|
[SO4]G:101 |
4 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
5 |
1 |
2774 |
39.6 |
-3.9 |
0.977 |
2 |
0 |
0 |
0.000 |
| 114 |
174 |
|
[C8E]B:105 |
4 |
1 |
608 |
f |
B |
x,y,z |
1_555 |
3 |
1 |
2778 |
39.5 |
-1.5 |
0.246 |
0 |
0 |
0 |
0.011 |
| 115 |
175 |
|
H |
3 |
1 |
2783 |
◊ |
B |
x,y,z |
1_555 |
5 |
1 |
2778 |
39.5 |
0.0 |
0.762 |
0 |
0 |
0 |
0.000 |
176 |
|
G |
3 |
1 |
2774 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
2725 |
34.7 |
1.2 |
0.918 |
0 |
0 |
0 |
0.000 |
177 |
|
A |
2 |
1 |
2789 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
2738 |
25.5 |
0.9 |
0.924 |
0 |
0 |
0 |
0.000 |
178 |
|
B |
4 |
2 |
2778 |
◊ |
C |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
2725 |
9.7 |
0.1 |
0.891 |
0 |
0 |
0 |
0.000 |
| Average: |
27.4 |
0.6 |
0.874 |
0 |
0 |
0 |
0.000 |
| 116 |
179 |
|
[SO4]B:102 |
4 |
1 |
185 |
◊ |
I |
x-1/2,-y+1/2,-z |
4_455 |
4 |
1 |
2745 |
39.5 |
-4.4 |
0.937 |
1 |
0 |
0 |
0.000 |
| 117 |
180 |
|
[C8E]M:103 |
5 |
1 |
571 |
f |
L |
x,y,z |
1_555 |
3 |
2 |
2801 |
38.9 |
-1.1 |
0.293 |
0 |
0 |
0 |
0.072 |
| 118 |
181 |
|
[SO4]B:101 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
2778 |
37.7 |
-3.6 |
0.983 |
2 |
0 |
0 |
0.000 |
| 119 |
182 |
|
[C8E]H:102 |
3 |
1 |
623 |
◊ |
[C8E]O:101 |
x-1/2,-y+1/2,-z |
4_455 |
5 |
1 |
611 |
37.5 |
-0.3 |
0.234 |
0 |
0 |
0 |
0.000 |
| 120 |
183 |
|
[C8E]H:103 |
5 |
1 |
597 |
◊ |
[C8E]H:102 |
x,y,z |
1_555 |
4 |
1 |
623 |
37.5 |
0.8 |
0.361 |
0 |
0 |
0 |
0.000 |
| 121 |
184 |
|
[C8E]B:105 |
3 |
1 |
608 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
2789 |
37.2 |
0.7 |
0.671 |
0 |
0 |
0 |
0.000 |
| 122 |
185 |
|
[C8E]H:101 |
2 |
1 |
331 |
◊ |
G |
x,y,z |
1_555 |
4 |
2 |
2774 |
35.4 |
0.3 |
0.795 |
0 |
0 |
0 |
0.000 |
| 123 |
186 |
|
L |
4 |
1 |
2801 |
◊ |
[NH2]I:27 |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
117 |
34.6 |
-0.0 |
0.837 |
0 |
0 |
0 |
0.000 |
| 124 |
187 |
|
[NH2]O:27 |
1 |
1 |
117 |
◊ |
K |
x,y,z-1 |
1_554 |
5 |
2 |
2756 |
33.8 |
0.2 |
0.920 |
0 |
0 |
0 |
0.000 |
188 |
|
E |
6 |
2 |
2804 |
◊ |
[NH2]D:27 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
30.0 |
0.4 |
0.951 |
0 |
0 |
0 |
0.000 |
189 |
|
C |
4 |
2 |
2725 |
◊ |
[NH2]B:27 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
29.4 |
0.1 |
0.898 |
0 |
0 |
0 |
0.000 |
190 |
|
D |
5 |
2 |
2738 |
◊ |
[NH2]C:27 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
29.2 |
0.2 |
0.925 |
0 |
0 |
0 |
0.000 |
191 |
|
[NH2]N:27 |
1 |
1 |
117 |
◊ |
O |
x,y,z-1 |
1_554 |
4 |
2 |
2771 |
20.5 |
-0.0 |
0.883 |
0 |
0 |
0 |
0.000 |
192 |
|
[NH2]H:27 |
1 |
1 |
117 |
◊ |
I |
x,y,z-1 |
1_554 |
4 |
2 |
2745 |
15.0 |
0.3 |
0.948 |
0 |
0 |
0 |
0.000 |
193 |
|
[NH2]K:27 |
1 |
1 |
117 |
◊ |
L |
x,y,z-1 |
1_554 |
2 |
1 |
2801 |
10.5 |
-0.0 |
0.816 |
0 |
0 |
0 |
0.000 |
194 |
|
[NH2]L:27 |
1 |
1 |
117 |
◊ |
M |
x,y,z-1 |
1_554 |
1 |
1 |
2765 |
3.0 |
-0.0 |
0.770 |
0 |
0 |
0 |
0.000 |
| Average: |
21.4 |
0.1 |
0.889 |
0 |
0 |
0 |
0.000 |
| 125 |
195 |
|
[SO4]L:101 |
4 |
1 |
186 |
◊ |
E |
x,y,z |
1_555 |
6 |
1 |
2804 |
33.5 |
-3.7 |
0.965 |
3 |
0 |
0 |
0.000 |
| 126 |
196 |
|
[C8E]B:106 |
5 |
1 |
594 |
◊ |
[C8E]B:104 |
x,y,z |
1_555 |
4 |
1 |
618 |
32.4 |
-1.4 |
0.214 |
0 |
0 |
0 |
0.000 |
| 127 |
197 |
|
N |
3 |
1 |
2683 |
◊ |
F |
-x-1/2,y-1/2,-z+1 |
3_446 |
2 |
1 |
2801 |
31.3 |
0.1 |
0.901 |
0 |
0 |
0 |
0.000 |
| 128 |
198 |
|
A |
3 |
1 |
2789 |
◊ |
K |
x,y,z-1 |
1_554 |
2 |
1 |
2756 |
30.7 |
1.1 |
0.933 |
0 |
0 |
0 |
0.000 |
199 |
|
L |
2 |
1 |
2801 |
◊ |
J |
x-1/2,-y+1/2,-z+1 |
4_456 |
1 |
1 |
2772 |
12.3 |
0.5 |
0.943 |
0 |
0 |
0 |
0.000 |
200 |
|
G |
2 |
1 |
2774 |
◊ |
O |
x-1/2,-y+1/2,-z+1 |
4_456 |
2 |
1 |
2771 |
1.3 |
-0.0 |
0.816 |
0 |
0 |
0 |
0.000 |
| Average: |
14.8 |
0.5 |
0.897 |
0 |
0 |
0 |
0.000 |
| 129 |
201 |
|
[NH2]E:27 |
1 |
1 |
117 |
◊ |
K |
x,y,z |
1_555 |
4 |
1 |
2756 |
30.4 |
0.0 |
0.864 |
0 |
0 |
0 |
0.000 |
202 |
|
[NH2]K:27 |
1 |
1 |
117 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
2789 |
29.4 |
0.4 |
0.943 |
0 |
0 |
0 |
0.000 |
203 |
|
[NH2]L:27 |
1 |
1 |
117 |
◊ |
J |
x-1/2,-y+1/2,-z |
4_455 |
5 |
2 |
2772 |
26.1 |
-0.0 |
0.887 |
0 |
0 |
0 |
0.000 |
204 |
|
[NH2]M:27 |
1 |
1 |
117 |
◊ |
F |
-x-1/2,y-1/2,-z |
3_445 |
2 |
1 |
2801 |
21.3 |
-0.1 |
0.734 |
0 |
0 |
0 |
0.000 |
| Average: |
26.8 |
0.1 |
0.857 |
0 |
0 |
0 |
0.000 |
| 130 |
205 |
|
[C8E]H:102 |
1 |
1 |
623 |
◊ |
I |
x,y,z |
1_555 |
9 |
2 |
2745 |
30.2 |
0.6 |
0.899 |
0 |
0 |
0 |
0.000 |
| 131 |
206 |
|
D |
5 |
3 |
2738 |
◊ |
I |
x,y,z-1 |
1_554 |
5 |
3 |
2745 |
29.7 |
1.2 |
0.946 |
0 |
0 |
0 |
0.000 |
207 |
|
C |
2 |
2 |
2725 |
◊ |
E |
x-1/2,-y+1/2,-z-1 |
4_454 |
1 |
1 |
2804 |
9.6 |
0.5 |
0.938 |
0 |
0 |
0 |
0.000 |
| Average: |
19.7 |
0.8 |
0.942 |
0 |
0 |
0 |
0.000 |
| 132 |
208 |
|
[SO4]B:103 |
3 |
1 |
185 |
◊ |
C |
x-1/2,-y+1/2,-z |
4_455 |
5 |
1 |
2725 |
29.1 |
-3.6 |
0.945 |
0 |
0 |
0 |
0.000 |
| 133 |
209 |
|
[C8E]A:102 |
3 |
1 |
577 |
◊ |
I |
x-1/2,-y+1/2,-z |
4_455 |
6 |
1 |
2745 |
28.5 |
0.5 |
0.684 |
0 |
0 |
0 |
0.000 |
| 134 |
210 |
|
N |
4 |
2 |
2683 |
◊ |
[NH2]F:27 |
-x-1/2,y-1/2,-z |
3_445 |
1 |
1 |
117 |
27.9 |
0.3 |
0.935 |
0 |
0 |
0 |
0.000 |
| 135 |
211 |
|
[SO4]B:102 |
4 |
1 |
185 |
f |
[C8E]A:102 |
x,y,z |
1_555 |
4 |
1 |
577 |
27.2 |
-3.6 |
0.551 |
0 |
0 |
0 |
0.026 |
| 136 |
212 |
|
[SO4]L:101 |
3 |
1 |
186 |
◊ |
[NH2]A:27 |
x,y,z |
1_555 |
1 |
1 |
117 |
22.8 |
-1.9 |
0.996 |
0 |
0 |
0 |
0.123 |
| 137 |
213 |
|
[SO4]B:102 |
2 |
1 |
185 |
f |
[C8E]B:105 |
x,y,z |
1_555 |
1 |
1 |
608 |
22.5 |
-4.1 |
0.214 |
1 |
0 |
0 |
0.032 |
| 138 |
214 |
|
[SO4]B:101 |
1 |
1 |
185 |
f |
[C8E]H:102 |
x,y,z |
1_555 |
4 |
1 |
623 |
21.3 |
-2.9 |
0.510 |
0 |
0 |
0 |
0.020 |
| 139 |
215 |
|
A |
2 |
1 |
2789 |
◊ |
[SO4]L:101 |
x,y,z-1 |
1_554 |
3 |
1 |
186 |
20.0 |
-2.0 |
0.967 |
1 |
0 |
0 |
0.000 |
| 140 |
216 |
|
A |
1 |
1 |
2789 |
◊ |
L |
x,y,z-1 |
1_554 |
3 |
1 |
2801 |
19.9 |
0.7 |
0.935 |
0 |
0 |
0 |
0.000 |
217 |
|
G |
1 |
1 |
2774 |
◊ |
K |
x-1/2,-y+1/2,-z+1 |
4_456 |
2 |
1 |
2756 |
4.6 |
0.1 |
0.835 |
0 |
0 |
0 |
0.000 |
| Average: |
12.3 |
0.4 |
0.885 |
0 |
0 |
0 |
0.000 |
| 141 |
218 |
|
[C8E]M:102 |
2 |
1 |
613 |
◊ |
N |
x,y,z |
1_555 |
7 |
2 |
2683 |
18.4 |
-0.9 |
0.429 |
0 |
0 |
0 |
0.000 |
| 142 |
219 |
|
L |
3 |
2 |
2801 |
◊ |
[SO4]J:101 |
x-1/2,-y+1/2,-z+1 |
4_456 |
4 |
1 |
185 |
17.9 |
-1.4 |
0.979 |
0 |
0 |
0 |
0.000 |
| 143 |
220 |
|
[C8E]A:102 |
3 |
1 |
577 |
◊ |
[SO4]J:101 |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
185 |
17.3 |
-2.0 |
0.618 |
0 |
0 |
0 |
0.000 |
| 144 |
221 |
|
[C8E]B:104 |
2 |
1 |
618 |
◊ |
[SO4]C:101 |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
184 |
16.8 |
-2.8 |
0.445 |
1 |
0 |
0 |
0.000 |
| 145 |
222 |
|
[SO4]B:101 |
3 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
2783 |
16.6 |
-2.1 |
0.758 |
0 |
0 |
0 |
0.000 |
| 146 |
223 |
|
[C8E]A:102 |
1 |
1 |
577 |
◊ |
L |
x,y,z-1 |
1_554 |
2 |
2 |
2801 |
15.6 |
0.0 |
0.597 |
0 |
0 |
0 |
0.000 |
| 147 |
224 |
|
N |
3 |
2 |
2683 |
◊ |
M |
-x,-y,z |
2_555 |
2 |
2 |
2765 |
15.6 |
-0.2 |
0.723 |
0 |
0 |
0 |
0.002 |
| 148 |
225 |
|
[C8E]H:103 |
2 |
1 |
597 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
3 |
2 |
2738 |
15.6 |
-1.0 |
0.350 |
0 |
0 |
0 |
0.000 |
| 149 |
226 |
|
[C8E]A:102 |
2 |
1 |
577 |
◊ |
[SO4]L:101 |
x,y,z-1 |
1_554 |
3 |
1 |
186 |
15.3 |
-2.5 |
0.405 |
1 |
0 |
0 |
0.000 |
| 150 |
227 |
|
L |
2 |
1 |
2801 |
◊ |
F |
-x-1/2,y-1/2,-z |
3_445 |
2 |
1 |
2801 |
13.6 |
0.0 |
0.768 |
0 |
0 |
0 |
0.000 |
| 151 |
228 |
|
[SO4]B:103 |
4 |
1 |
185 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
2738 |
12.9 |
-1.4 |
0.611 |
0 |
0 |
0 |
0.003 |
| 152 |
229 |
|
[NH2]G:27 |
1 |
1 |
117 |
◊ |
[SO4]K:101 |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
185 |
12.9 |
-1.2 |
0.996 |
0 |
0 |
0 |
0.088 |
| 153 |
230 |
|
[C8E]M:103 |
2 |
1 |
571 |
◊ |
[C8E]M:102 |
-x-1,-y,z |
2_455 |
2 |
1 |
613 |
12.3 |
0.4 |
0.410 |
0 |
0 |
0 |
0.000 |
| 154 |
231 |
|
[C8E]H:101 |
2 |
1 |
331 |
◊ |
[NH2]H:27 |
x,y,z |
1_555 |
1 |
1 |
117 |
12.2 |
0.5 |
1.000 |
0 |
0 |
0 |
0.000 |
| 155 |
232 |
|
[SO4]B:102 |
3 |
1 |
185 |
f |
[C8E]B:104 |
x,y,z |
1_555 |
2 |
1 |
618 |
11.7 |
-2.1 |
0.455 |
0 |
0 |
0 |
0.015 |
| 156 |
233 |
|
[NH2]F:27 |
1 |
1 |
117 |
◊ |
J |
x,y,z |
1_555 |
2 |
1 |
2772 |
11.7 |
0.1 |
0.874 |
0 |
0 |
0 |
0.000 |
| 157 |
234 |
|
[NH2]F:27 |
1 |
1 |
117 |
◊ |
O |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
2771 |
10.2 |
0.1 |
0.888 |
0 |
0 |
0 |
0.000 |
235 |
|
G |
1 |
1 |
2774 |
◊ |
[NH2]O:27 |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
117 |
4.9 |
0.2 |
0.962 |
0 |
0 |
0 |
0.000 |
| Average: |
7.5 |
0.2 |
0.925 |
0 |
0 |
0 |
0.000 |
| 158 |
236 |
|
[C8E]B:105 |
2 |
1 |
608 |
f |
[C8E]B:104 |
x,y,z |
1_555 |
3 |
1 |
618 |
9.8 |
-0.5 |
0.288 |
0 |
0 |
0 |
0.003 |
| 159 |
237 |
|
[C8E]G:103 |
2 |
1 |
404 |
f |
[C8E]G:102 |
x,y,z-1 |
1_554 |
1 |
1 |
337 |
9.4 |
0.0 |
0.186 |
0 |
0 |
0 |
0.000 |
| 160 |
238 |
|
[C8E]A:101 |
1 |
1 |
336 |
f |
[C8E]D:101 |
x,y,z-1 |
1_554 |
2 |
1 |
407 |
9.3 |
0.1 |
0.289 |
0 |
0 |
0 |
0.000 |
| 161 |
239 |
|
[C8E]A:102 |
2 |
1 |
577 |
◊ |
A |
x,y,z-1 |
1_554 |
3 |
1 |
2789 |
9.0 |
-0.6 |
0.433 |
0 |
0 |
0 |
0.000 |
| 162 |
240 |
|
[C8E]A:102 |
2 |
1 |
577 |
◊ |
L |
x,y,z |
1_555 |
1 |
1 |
2801 |
8.0 |
0.1 |
0.446 |
0 |
0 |
0 |
0.000 |
| 163 |
241 |
|
[C8E]M:101 |
2 |
1 |
405 |
f |
[C8E]K:102 |
x,y,z-1 |
1_554 |
1 |
1 |
335 |
7.0 |
0.1 |
0.264 |
0 |
0 |
0 |
0.000 |
| 164 |
242 |
|
O |
1 |
1 |
2771 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
2804 |
6.9 |
0.1 |
0.686 |
0 |
0 |
0 |
0.000 |
243 |
|
F |
1 |
1 |
2801 |
◊ |
N |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
2683 |
0.3 |
-0.0 |
0.845 |
0 |
0 |
0 |
0.000 |
| Average: |
3.6 |
0.1 |
0.765 |
0 |
0 |
0 |
0.000 |
| 165 |
244 |
|
B |
1 |
1 |
2778 |
◊ |
[NH2]B:27 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
5.6 |
-0.0 |
0.729 |
0 |
0 |
0 |
0.000 |
245 |
|
C |
1 |
1 |
2725 |
◊ |
[NH2]C:27 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
4.6 |
-0.0 |
0.746 |
0 |
0 |
0 |
0.000 |
246 |
|
[NH2]N:27 |
1 |
1 |
117 |
◊ |
N |
x,y,z-1 |
1_554 |
1 |
1 |
2683 |
3.6 |
-0.0 |
0.740 |
0 |
0 |
0 |
0.000 |
247 |
|
[NH2]O:27 |
1 |
1 |
117 |
◊ |
O |
x,y,z-1 |
1_554 |
1 |
1 |
2771 |
1.4 |
-0.0 |
0.803 |
0 |
0 |
0 |
0.000 |
248 |
|
[NH2]H:27 |
1 |
1 |
117 |
◊ |
H |
x,y,z-1 |
1_554 |
1 |
1 |
2783 |
0.2 |
-0.0 |
0.920 |
0 |
0 |
0 |
0.000 |
| Average: |
3.1 |
-0.0 |
0.787 |
0 |
0 |
0 |
0.000 |
| 166 |
249 |
|
J |
2 |
2 |
2772 |
◊ |
G |
x,y,z |
1_555 |
2 |
2 |
2774 |
5.3 |
-0.2 |
0.717 |
0 |
0 |
0 |
0.008 |
250 |
|
J |
2 |
2 |
2772 |
◊ |
H |
x,y,z |
1_555 |
2 |
2 |
2783 |
5.0 |
-0.2 |
0.728 |
0 |
0 |
0 |
0.008 |
251 |
|
D |
2 |
2 |
2738 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
2789 |
4.8 |
-0.2 |
0.725 |
0 |
0 |
0 |
0.008 |
252 |
|
C |
2 |
2 |
2725 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
2789 |
4.7 |
-0.2 |
0.728 |
0 |
0 |
0 |
0.008 |
253 |
|
D |
2 |
2 |
2738 |
◊ |
B |
x,y,z |
1_555 |
2 |
2 |
2778 |
4.6 |
-0.1 |
0.736 |
0 |
0 |
0 |
0.008 |
254 |
|
H |
3 |
3 |
2783 |
◊ |
F |
x,y,z |
1_555 |
2 |
2 |
2801 |
4.3 |
-0.1 |
0.795 |
0 |
0 |
0 |
0.008 |
255 |
|
I |
2 |
2 |
2745 |
◊ |
G |
x,y,z |
1_555 |
2 |
2 |
2774 |
3.8 |
-0.1 |
0.742 |
0 |
0 |
0 |
0.008 |
256 |
|
I |
2 |
2 |
2745 |
◊ |
F |
x,y,z |
1_555 |
2 |
2 |
2801 |
3.6 |
-0.1 |
0.761 |
0 |
0 |
0 |
0.008 |
257 |
|
O |
2 |
2 |
2771 |
◊ |
M |
x,y,z |
1_555 |
2 |
2 |
2765 |
3.2 |
-0.1 |
0.754 |
0 |
0 |
0 |
0.008 |
258 |
|
E |
2 |
2 |
2804 |
◊ |
B |
x,y,z |
1_555 |
2 |
2 |
2778 |
2.2 |
-0.1 |
0.797 |
0 |
0 |
0 |
0.008 |
259 |
|
N |
2 |
2 |
2683 |
◊ |
L |
x,y,z |
1_555 |
2 |
2 |
2801 |
2.2 |
-0.1 |
0.791 |
0 |
0 |
0 |
0.008 |
260 |
|
E |
1 |
1 |
2804 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
2725 |
2.2 |
-0.1 |
0.617 |
0 |
0 |
0 |
0.008 |
261 |
|
O |
1 |
1 |
2771 |
◊ |
L |
x,y,z |
1_555 |
1 |
1 |
2801 |
1.7 |
-0.1 |
0.643 |
0 |
0 |
0 |
0.008 |
262 |
|
M |
2 |
2 |
2765 |
◊ |
K |
x,y,z |
1_555 |
2 |
2 |
2756 |
1.7 |
-0.1 |
0.823 |
0 |
0 |
0 |
0.008 |
263 |
|
N |
2 |
2 |
2683 |
◊ |
K |
x,y,z |
1_555 |
2 |
2 |
2756 |
0.7 |
-0.0 |
0.841 |
0 |
0 |
0 |
0.008 |
| Average: |
3.3 |
-0.1 |
0.747 |
0 |
0 |
0 |
0.008 |
| 167 |
264 |
|
[C8E]B:104 |
1 |
1 |
618 |
◊ |
[NH2]D:27 |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
117 |
5.2 |
0.2 |
0.724 |
0 |
0 |
0 |
0.000 |
| 168 |
265 |
|
A |
1 |
1 |
2789 |
f |
[C8E]D:101 |
x,y,z-1 |
1_554 |
1 |
1 |
407 |
4.6 |
-0.1 |
0.292 |
0 |
0 |
0 |
0.010 |
| 169 |
266 |
|
G |
1 |
1 |
2774 |
◊ |
[SO4]K:101 |
x-1/2,-y+1/2,-z+1 |
4_456 |
1 |
1 |
185 |
4.4 |
-0.6 |
0.735 |
0 |
0 |
0 |
0.000 |
| 170 |
267 |
|
[C8E]A:102 |
1 |
1 |
577 |
◊ |
[NH2]A:27 |
x,y,z-1 |
1_554 |
1 |
1 |
117 |
4.3 |
-0.2 |
0.577 |
0 |
0 |
0 |
0.000 |
| 171 |
268 |
|
L |
1 |
1 |
2801 |
◊ |
[SO4]J:101 |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
185 |
3.2 |
-0.4 |
0.774 |
0 |
0 |
0 |
0.000 |
| 172 |
269 |
|
B |
1 |
1 |
2778 |
x |
B |
x,y,z-1 |
1_554 |
2 |
1 |
2778 |
3.0 |
-0.1 |
0.700 |
0 |
0 |
0 |
0.000 |
| 173 |
270 |
|
[NH2]H:27 |
1 |
1 |
117 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
2738 |
2.6 |
-0.0 |
0.787 |
0 |
0 |
0 |
0.000 |
| 174 |
271 |
|
B |
1 |
1 |
2778 |
◊ |
[SO4]C:101 |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
184 |
1.7 |
-0.2 |
0.814 |
0 |
0 |
0 |
0.000 |
| 175 |
272 |
|
[NH2]A:27 |
1 |
1 |
117 |
◊ |
L |
x,y,z |
1_555 |
1 |
1 |
2801 |
1.3 |
0.0 |
0.943 |
0 |
0 |
0 |
0.000 |
| 176 |
273 |
|
[C8E]G:103 |
1 |
1 |
404 |
f |
G |
x,y,z-1 |
1_554 |
1 |
1 |
2774 |
0.9 |
-0.0 |
0.349 |
0 |
0 |
0 |
0.000 |
| 177 |
274 |
|
[SO4]B:101 |
1 |
1 |
185 |
◊ |
D |
x-1/2,-y+1/2,-z+1 |
4_456 |
1 |
1 |
2738 |
0.8 |
-0.1 |
0.946 |
0 |
0 |
0 |
0.000 |
| 178 |
275 |
|
[C8E]A:102 |
1 |
1 |
577 |
◊ |
J |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
2772 |
0.7 |
0.0 |
0.519 |
0 |
0 |
0 |
0.000 |
| 179 |
276 |
|
[SO4]G:101 |
1 |
1 |
185 |
f |
[C8E]H:101 |
x,y,z |
1_555 |
1 |
1 |
331 |
0.4 |
-0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 180 |
277 |
|
O |
2 |
2 |
2771 |
◊ |
O |
-x,-y,z |
2_555 |
2 |
2 |
2771 |
0.3 |
0.0 |
0.869 |
0 |
0 |
0 |
0.000 |
|