## |
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 |
191 |
53 |
14795 |
◊ |
I |
x,y,z |
1_555 |
192 |
53 |
14797 |
2011.9 |
-29.8 |
0.014 |
25 |
20 |
0 |
0.000 |
2 |
|
C |
195 |
54 |
14681 |
◊ |
A |
x,y,z |
1_555 |
195 |
54 |
14603 |
2008.0 |
-29.9 |
0.019 |
26 |
20 |
0 |
0.000 |
3 |
|
D |
188 |
53 |
14729 |
◊ |
B |
x,y,z |
1_555 |
193 |
53 |
14708 |
1993.8 |
-29.9 |
0.012 |
26 |
20 |
0 |
0.000 |
4 |
|
P |
197 |
54 |
14744 |
◊ |
O |
x,y,z |
1_555 |
190 |
53 |
14933 |
1974.9 |
-28.6 |
0.019 |
27 |
20 |
0 |
0.000 |
5 |
|
L |
192 |
52 |
14664 |
◊ |
H |
x,y,z |
1_555 |
193 |
54 |
14704 |
1968.0 |
-27.9 |
0.022 |
25 |
20 |
0 |
0.000 |
6 |
|
R |
185 |
52 |
14503 |
◊ |
Q |
x,y,z |
1_555 |
194 |
54 |
14560 |
1953.6 |
-29.3 |
0.018 |
25 |
20 |
0 |
0.000 |
Average: |
1985.0 |
-29.2 |
0.017 |
26 |
20 |
0 |
0.000 |
2 |
7 |
|
M |
132 |
39 |
14795 |
◊ |
L |
x,y,z |
1_555 |
129 |
38 |
14664 |
1265.1 |
-17.2 |
0.089 |
12 |
1 |
1 |
0.000 |
8 |
|
B |
132 |
38 |
14708 |
◊ |
A |
x,y,z |
1_555 |
132 |
38 |
14603 |
1256.6 |
-16.7 |
0.099 |
15 |
0 |
1 |
0.000 |
9 |
|
I |
126 |
38 |
14797 |
◊ |
H |
x,y,z |
1_555 |
134 |
39 |
14704 |
1247.5 |
-16.4 |
0.099 |
14 |
0 |
1 |
0.000 |
10 |
|
D |
126 |
39 |
14729 |
◊ |
C |
x,y,z |
1_555 |
124 |
39 |
14681 |
1239.3 |
-17.5 |
0.080 |
15 |
1 |
1 |
0.000 |
11 |
|
Q |
128 |
38 |
14560 |
◊ |
P |
x,y,z |
1_555 |
130 |
37 |
14744 |
1225.8 |
-16.6 |
0.097 |
15 |
0 |
1 |
0.000 |
12 |
|
R |
125 |
38 |
14503 |
◊ |
O |
x,y,z |
1_555 |
125 |
38 |
14933 |
1224.0 |
-15.9 |
0.112 |
15 |
2 |
1 |
0.000 |
Average: |
1243.1 |
-16.7 |
0.096 |
14 |
1 |
1 |
0.000 |
3 |
13 |
|
[NDP]R:377 |
45 |
1 |
912 |
f |
R |
x,y,z |
1_555 |
78 |
30 |
14503 |
562.5 |
-1.5 |
0.607 |
10 |
0 |
0 |
0.012 |
14 |
|
[NDP]O:372 |
45 |
1 |
909 |
f |
O |
x,y,z |
1_555 |
79 |
31 |
14933 |
560.4 |
-1.8 |
0.544 |
8 |
0 |
0 |
0.012 |
15 |
|
[NDP]D:365 |
45 |
1 |
910 |
f |
D |
x,y,z |
1_555 |
74 |
30 |
14729 |
559.9 |
-1.6 |
0.568 |
8 |
0 |
0 |
0.012 |
16 |
|
[NDP]A:376 |
45 |
1 |
905 |
f |
A |
x,y,z |
1_555 |
80 |
32 |
14603 |
556.2 |
-2.3 |
0.544 |
8 |
0 |
0 |
0.012 |
17 |
|
[NDP]P:373 |
45 |
1 |
908 |
f |
P |
x,y,z |
1_555 |
78 |
32 |
14744 |
556.2 |
-1.3 |
0.587 |
8 |
0 |
0 |
0.012 |
18 |
|
[NDP]B:378 |
45 |
1 |
904 |
f |
B |
x,y,z |
1_555 |
78 |
32 |
14708 |
555.5 |
-1.3 |
0.598 |
9 |
0 |
0 |
0.012 |
19 |
|
[NDP]I:380 |
45 |
1 |
900 |
f |
I |
x,y,z |
1_555 |
77 |
31 |
14797 |
555.5 |
-1.6 |
0.574 |
8 |
0 |
0 |
0.012 |
20 |
|
[NDP]C:365 |
45 |
1 |
904 |
f |
C |
x,y,z |
1_555 |
78 |
30 |
14681 |
555.5 |
-2.9 |
0.515 |
8 |
0 |
0 |
0.012 |
21 |
|
[NDP]Q:375 |
45 |
1 |
903 |
f |
Q |
x,y,z |
1_555 |
76 |
32 |
14560 |
554.8 |
-1.6 |
0.582 |
8 |
0 |
0 |
0.012 |
22 |
|
[NDP]L:369 |
45 |
1 |
905 |
f |
L |
x,y,z |
1_555 |
78 |
31 |
14664 |
554.7 |
-2.7 |
0.490 |
9 |
0 |
0 |
0.012 |
23 |
|
[NDP]M:381 |
45 |
1 |
901 |
f |
M |
x,y,z |
1_555 |
77 |
31 |
14795 |
554.5 |
-1.7 |
0.568 |
8 |
0 |
0 |
0.012 |
24 |
|
[NDP]H:379 |
45 |
1 |
903 |
f |
H |
x,y,z |
1_555 |
75 |
29 |
14704 |
549.8 |
-2.4 |
0.470 |
9 |
0 |
0 |
0.012 |
Average: |
556.3 |
-1.9 |
0.554 |
8 |
0 |
0 |
0.012 |
4 |
25 |
|
R |
58 |
17 |
14503 |
◊ |
P |
x,y,z |
1_555 |
54 |
15 |
14744 |
454.2 |
-1.7 |
0.625 |
2 |
0 |
0 |
0.000 |
26 |
|
L |
52 |
15 |
14664 |
◊ |
I |
x,y,z |
1_555 |
54 |
15 |
14797 |
438.0 |
-2.4 |
0.560 |
2 |
0 |
0 |
0.000 |
27 |
|
Q |
52 |
15 |
14560 |
◊ |
O |
x,y,z |
1_555 |
52 |
16 |
14933 |
426.4 |
-2.5 |
0.519 |
2 |
0 |
0 |
0.000 |
28 |
|
C |
53 |
15 |
14681 |
◊ |
B |
x,y,z |
1_555 |
52 |
16 |
14708 |
426.3 |
-2.1 |
0.555 |
2 |
1 |
0 |
0.000 |
29 |
|
M |
52 |
14 |
14795 |
◊ |
H |
x,y,z |
1_555 |
49 |
14 |
14704 |
422.2 |
-3.2 |
0.451 |
0 |
0 |
0 |
0.000 |
30 |
|
D |
54 |
15 |
14729 |
◊ |
A |
x,y,z |
1_555 |
50 |
14 |
14603 |
412.4 |
-3.7 |
0.439 |
2 |
0 |
0 |
0.000 |
Average: |
429.9 |
-2.6 |
0.525 |
2 |
0 |
0 |
0.000 |
5 |
31 |
|
B |
49 |
19 |
14708 |
◊ |
M |
-x+1,y-1/2,-z |
2_645 |
55 |
19 |
14795 |
432.5 |
0.1 |
0.738 |
10 |
0 |
0 |
0.000 |
32 |
|
I |
50 |
18 |
14797 |
◊ |
Q |
-x+1,y-1/2,-z |
2_645 |
50 |
18 |
14560 |
424.0 |
-0.7 |
0.690 |
11 |
0 |
0 |
0.000 |
33 |
|
A |
47 |
14 |
14603 |
◊ |
O |
-x,y-1/2,-z+1 |
2_546 |
46 |
15 |
14933 |
405.7 |
-0.8 |
0.660 |
5 |
0 |
0 |
0.000 |
34 |
|
C |
47 |
15 |
14681 |
◊ |
P |
-x,y-1/2,-z |
2_545 |
43 |
14 |
14744 |
380.3 |
-0.8 |
0.679 |
7 |
0 |
0 |
0.000 |
Average: |
410.6 |
-0.5 |
0.692 |
8 |
0 |
0 |
0.000 |
6 |
35 |
|
L |
41 |
10 |
14664 |
◊ |
Q |
-x,y-1/2,-z |
2_545 |
49 |
17 |
14560 |
409.7 |
-2.6 |
0.502 |
4 |
0 |
0 |
0.000 |
36 |
|
B |
49 |
17 |
14708 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
45 |
12 |
14704 |
396.2 |
-2.5 |
0.494 |
4 |
0 |
0 |
0.000 |
37 |
|
D |
35 |
10 |
14729 |
◊ |
O |
-x+1,y-1/2,-z+1 |
2_646 |
48 |
18 |
14933 |
393.5 |
-2.0 |
0.519 |
5 |
0 |
0 |
0.000 |
38 |
|
B |
41 |
10 |
14708 |
◊ |
P |
-x+1,y-1/2,-z |
2_645 |
47 |
16 |
14744 |
378.6 |
-2.4 |
0.508 |
3 |
1 |
0 |
0.000 |
39 |
|
I |
46 |
15 |
14797 |
◊ |
O |
-x,y-1/2,-z |
2_545 |
34 |
9 |
14933 |
375.9 |
-2.8 |
0.434 |
2 |
0 |
0 |
0.000 |
40 |
|
A |
45 |
16 |
14603 |
◊ |
Q |
-x+1,y-1/2,-z+1 |
2_646 |
40 |
11 |
14560 |
372.0 |
-4.9 |
0.269 |
0 |
0 |
0 |
0.000 |
41 |
|
C |
36 |
10 |
14681 |
◊ |
M |
-x,y-1/2,-z |
2_545 |
42 |
14 |
14795 |
351.5 |
-3.5 |
0.384 |
1 |
0 |
0 |
0.000 |
42 |
|
C |
41 |
14 |
14681 |
◊ |
R |
-x+1,y-1/2,-z |
2_645 |
32 |
8 |
14503 |
336.3 |
-3.5 |
0.362 |
1 |
0 |
0 |
0.000 |
Average: |
376.7 |
-3.0 |
0.434 |
3 |
0 |
0 |
0.000 |
7 |
43 |
|
M |
36 |
10 |
14795 |
◊ |
O |
x,y,z-1 |
1_554 |
36 |
10 |
14933 |
294.4 |
0.9 |
0.771 |
1 |
3 |
0 |
0.000 |
44 |
|
I |
34 |
10 |
14797 |
◊ |
C |
x,y,z |
1_555 |
36 |
10 |
14681 |
286.0 |
-0.7 |
0.656 |
1 |
3 |
0 |
0.000 |
Average: |
290.2 |
0.1 |
0.713 |
1 |
3 |
0 |
0.000 |
8 |
45 |
|
[SO4]M:370 |
5 |
1 |
187 |
f |
M |
x,y,z |
1_555 |
18 |
12 |
14795 |
116.3 |
-18.1 |
0.687 |
4 |
0 |
0 |
0.040 |
9 |
46 |
|
[SO4]R:364 |
5 |
1 |
185 |
f |
R |
x,y,z |
1_555 |
18 |
13 |
14503 |
115.3 |
-17.9 |
0.728 |
4 |
0 |
0 |
0.033 |
10 |
47 |
|
[SO4]L:368 |
5 |
1 |
186 |
f |
L |
x,y,z |
1_555 |
19 |
11 |
14664 |
115.1 |
-17.6 |
0.718 |
6 |
0 |
0 |
0.032 |
11 |
48 |
|
[SO4]C:364 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
22 |
13 |
14681 |
114.6 |
-17.0 |
0.702 |
5 |
0 |
0 |
0.032 |
12 |
49 |
|
[SO4]B:364 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
17 |
11 |
14708 |
113.9 |
-18.1 |
0.673 |
6 |
0 |
0 |
0.032 |
13 |
50 |
|
[SO4]D:364 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
18 |
13 |
14729 |
113.9 |
-17.8 |
0.722 |
3 |
0 |
0 |
0.043 |
14 |
51 |
|
[SO4]O:364 |
5 |
1 |
187 |
f |
O |
x,y,z |
1_555 |
21 |
13 |
14933 |
113.6 |
-17.1 |
0.666 |
5 |
0 |
0 |
0.033 |
52 |
|
[SO4]A:364 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
17 |
11 |
14603 |
108.9 |
-17.9 |
0.709 |
7 |
0 |
0 |
0.033 |
Average: |
111.2 |
-17.5 |
0.687 |
6 |
0 |
0 |
0.033 |
15 |
53 |
|
[SO4]H:364 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
19 |
13 |
14704 |
110.2 |
-18.4 |
0.457 |
8 |
0 |
0 |
0.033 |
16 |
54 |
|
[SO4]Q:364 |
5 |
1 |
187 |
f |
Q |
x,y,z |
1_555 |
16 |
12 |
14560 |
109.5 |
-18.7 |
0.469 |
8 |
0 |
0 |
0.049 |
17 |
55 |
|
[SO4]P:364 |
5 |
1 |
186 |
f |
P |
x,y,z |
1_555 |
12 |
10 |
14744 |
108.2 |
-18.6 |
0.654 |
7 |
0 |
0 |
0.044 |
18 |
56 |
|
[SO4]I:366 |
5 |
1 |
187 |
f |
I |
x,y,z |
1_555 |
17 |
11 |
14797 |
104.4 |
-17.0 |
0.655 |
4 |
0 |
0 |
0.032 |
19 |
57 |
|
[SO4]Q:373 |
5 |
1 |
185 |
f |
Q |
x,y,z |
1_555 |
15 |
8 |
14560 |
95.6 |
-15.6 |
0.757 |
2 |
0 |
0 |
0.036 |
20 |
58 |
|
[SO4]B:377 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
18 |
8 |
14708 |
95.3 |
-15.0 |
0.741 |
2 |
0 |
0 |
0.024 |
21 |
59 |
|
[SO4]A:375 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
14603 |
94.8 |
-13.3 |
0.787 |
3 |
0 |
0 |
0.023 |
22 |
60 |
|
[NDP]I:380 |
10 |
1 |
900 |
◊ |
H |
x,y,z |
1_555 |
8 |
5 |
14704 |
92.5 |
-1.3 |
0.431 |
1 |
0 |
0 |
0.000 |
61 |
|
[NDP]A:376 |
9 |
1 |
905 |
◊ |
B |
x,y,z |
1_555 |
11 |
5 |
14708 |
88.8 |
-1.3 |
0.424 |
2 |
0 |
0 |
0.000 |
62 |
|
[NDP]C:365 |
10 |
1 |
904 |
◊ |
D |
x,y,z |
1_555 |
9 |
5 |
14729 |
88.5 |
-1.1 |
0.465 |
1 |
0 |
0 |
0.000 |
63 |
|
[NDP]P:373 |
9 |
1 |
908 |
◊ |
Q |
x,y,z |
1_555 |
8 |
5 |
14560 |
84.8 |
-1.0 |
0.462 |
2 |
0 |
0 |
0.000 |
64 |
|
[NDP]R:377 |
10 |
1 |
912 |
◊ |
O |
x,y,z |
1_555 |
9 |
5 |
14933 |
84.5 |
-0.6 |
0.519 |
1 |
0 |
0 |
0.000 |
65 |
|
[NDP]L:369 |
10 |
1 |
905 |
◊ |
M |
x,y,z |
1_555 |
9 |
5 |
14795 |
84.2 |
-0.7 |
0.508 |
2 |
0 |
0 |
0.000 |
66 |
|
[NDP]O:372 |
10 |
1 |
909 |
◊ |
R |
x,y,z |
1_555 |
9 |
5 |
14503 |
83.4 |
-1.0 |
0.477 |
2 |
0 |
0 |
0.000 |
67 |
|
[NDP]D:365 |
9 |
1 |
910 |
◊ |
C |
x,y,z |
1_555 |
9 |
5 |
14681 |
82.7 |
-0.5 |
0.530 |
2 |
0 |
0 |
0.000 |
68 |
|
[NDP]B:378 |
8 |
1 |
904 |
◊ |
A |
x,y,z |
1_555 |
8 |
5 |
14603 |
81.3 |
-1.2 |
0.423 |
1 |
0 |
0 |
0.000 |
69 |
|
[NDP]Q:375 |
8 |
1 |
903 |
◊ |
P |
x,y,z |
1_555 |
8 |
5 |
14744 |
78.6 |
-0.8 |
0.487 |
2 |
0 |
0 |
0.000 |
70 |
|
[NDP]H:379 |
9 |
1 |
903 |
◊ |
I |
x,y,z |
1_555 |
9 |
5 |
14797 |
78.5 |
-0.8 |
0.478 |
1 |
0 |
0 |
0.000 |
71 |
|
[NDP]M:381 |
10 |
1 |
901 |
◊ |
L |
x,y,z |
1_555 |
7 |
4 |
14664 |
71.9 |
-1.5 |
0.375 |
1 |
0 |
0 |
0.000 |
Average: |
83.3 |
-1.0 |
0.465 |
2 |
0 |
0 |
0.000 |
23 |
72 |
|
[SO4]P:372 |
5 |
1 |
186 |
f |
P |
x,y,z |
1_555 |
15 |
7 |
14744 |
91.8 |
-13.2 |
0.786 |
2 |
0 |
0 |
0.000 |
24 |
73 |
|
[SO4]I:379 |
5 |
1 |
187 |
f |
I |
x,y,z |
1_555 |
14 |
5 |
14797 |
90.2 |
-13.4 |
0.822 |
2 |
0 |
0 |
0.025 |
25 |
74 |
|
L |
12 |
5 |
14664 |
f |
[SO4]Q:374 |
-x,y-1/2,-z |
2_545 |
5 |
1 |
186 |
84.7 |
-13.2 |
0.741 |
2 |
0 |
0 |
0.022 |
26 |
75 |
|
H |
10 |
2 |
14704 |
◊ |
D |
x,y,z |
1_555 |
9 |
3 |
14729 |
82.9 |
-0.1 |
0.619 |
0 |
0 |
0 |
0.000 |
76 |
|
L |
6 |
2 |
14664 |
◊ |
R |
x,y,z-1 |
1_554 |
8 |
2 |
14503 |
56.8 |
-0.3 |
0.553 |
0 |
0 |
0 |
0.000 |
Average: |
69.9 |
-0.2 |
0.586 |
0 |
0 |
0 |
0.000 |
27 |
77 |
|
[SO4]H:378 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
10 |
4 |
14704 |
82.4 |
-12.3 |
0.723 |
1 |
0 |
0 |
0.019 |
28 |
78 |
|
[SO4]O:371 |
5 |
1 |
186 |
f |
O |
x,y,z |
1_555 |
12 |
5 |
14933 |
81.9 |
-12.5 |
0.731 |
2 |
0 |
0 |
0.023 |
29 |
79 |
|
[SO4]R:376 |
5 |
1 |
185 |
f |
R |
x,y,z |
1_555 |
13 |
6 |
14503 |
79.1 |
-12.1 |
0.690 |
2 |
0 |
0 |
0.022 |
30 |
80 |
|
C |
13 |
6 |
14681 |
f |
[SO4]M:380 |
-x,y-1/2,-z |
2_545 |
5 |
1 |
186 |
77.0 |
-11.5 |
0.699 |
2 |
0 |
0 |
0.021 |
31 |
81 |
|
[SO4]P:363 |
5 |
1 |
185 |
f |
P |
x,y,z |
1_555 |
11 |
6 |
14744 |
74.8 |
-11.1 |
0.855 |
2 |
0 |
0 |
0.024 |
82 |
|
[SO4]C:363 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
14681 |
69.1 |
-10.0 |
0.848 |
5 |
0 |
0 |
0.024 |
Average: |
72.0 |
-10.6 |
0.852 |
4 |
0 |
0 |
0.024 |
32 |
83 |
|
[SO4]L:367 |
5 |
1 |
186 |
f |
L |
x,y,z |
1_555 |
10 |
4 |
14664 |
73.9 |
-11.2 |
0.832 |
3 |
0 |
0 |
0.019 |
33 |
84 |
|
[SO4]B:363 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
14708 |
73.9 |
-10.7 |
0.851 |
4 |
0 |
0 |
0.019 |
34 |
85 |
|
[SO4]Q:363 |
5 |
1 |
185 |
f |
Q |
x,y,z |
1_555 |
11 |
5 |
14560 |
72.8 |
-10.8 |
0.898 |
5 |
0 |
0 |
0.000 |
35 |
86 |
|
[SO4]H:363 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
14704 |
71.7 |
-10.2 |
0.842 |
3 |
0 |
0 |
0.018 |
36 |
87 |
|
[SO4]O:363 |
5 |
1 |
185 |
f |
O |
x,y,z |
1_555 |
10 |
5 |
14933 |
70.6 |
-10.0 |
0.843 |
4 |
0 |
0 |
0.020 |
37 |
88 |
|
[SO4]M:369 |
5 |
1 |
186 |
f |
M |
x,y,z |
1_555 |
12 |
6 |
14795 |
69.3 |
-10.1 |
0.834 |
4 |
0 |
0 |
0.024 |
38 |
89 |
|
[SO4]R:363 |
5 |
1 |
185 |
f |
R |
x,y,z |
1_555 |
9 |
4 |
14503 |
68.9 |
-9.4 |
0.882 |
4 |
0 |
0 |
0.019 |
39 |
90 |
|
[SO4]I:365 |
5 |
1 |
186 |
f |
I |
x,y,z |
1_555 |
12 |
6 |
14797 |
68.6 |
-10.0 |
0.821 |
5 |
0 |
0 |
0.021 |
40 |
91 |
|
[SO4]A:363 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
14603 |
68.3 |
-9.6 |
0.896 |
4 |
0 |
0 |
0.018 |
41 |
92 |
|
[SO4]D:363 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
14729 |
68.1 |
-9.6 |
0.830 |
3 |
0 |
0 |
0.025 |
42 |
93 |
|
[NDP]I:380 |
11 |
1 |
900 |
f |
[SO4]I:365 |
x,y,z |
1_555 |
4 |
1 |
186 |
52.4 |
-7.5 |
0.579 |
0 |
0 |
0 |
0.013 |
43 |
94 |
|
B |
5 |
2 |
14708 |
◊ |
[SO4]H:378 |
-x,y-1/2,-z |
2_545 |
4 |
1 |
186 |
51.5 |
-6.2 |
0.897 |
2 |
0 |
0 |
0.000 |
44 |
95 |
|
[NDP]M:381 |
11 |
1 |
901 |
f |
[SO4]M:369 |
x,y,z |
1_555 |
4 |
1 |
186 |
51.5 |
-7.5 |
0.596 |
0 |
0 |
0 |
0.015 |
45 |
96 |
|
C |
4 |
2 |
14681 |
◊ |
[SO4]R:376 |
-x+1,y-1/2,-z |
2_645 |
4 |
1 |
185 |
49.0 |
-5.1 |
0.956 |
2 |
0 |
0 |
0.000 |
46 |
97 |
|
I |
5 |
2 |
14797 |
◊ |
[SO4]O:371 |
-x,y-1/2,-z |
2_545 |
4 |
1 |
186 |
49.0 |
-5.9 |
0.839 |
2 |
0 |
0 |
0.000 |
47 |
98 |
|
[SO4]M:380 |
4 |
1 |
186 |
◊ |
M |
x,y,z |
1_555 |
4 |
2 |
14795 |
48.3 |
-5.7 |
0.871 |
3 |
0 |
0 |
0.000 |
48 |
99 |
|
[NDP]C:365 |
10 |
1 |
904 |
f |
[SO4]C:363 |
x,y,z |
1_555 |
4 |
1 |
185 |
48.0 |
-6.7 |
0.607 |
0 |
0 |
0 |
0.013 |
100 |
|
[NDP]P:373 |
11 |
1 |
908 |
f |
[SO4]P:363 |
x,y,z |
1_555 |
4 |
1 |
185 |
46.5 |
-6.5 |
0.609 |
0 |
0 |
0 |
0.013 |
Average: |
47.2 |
-6.6 |
0.608 |
0 |
0 |
0 |
0.013 |
49 |
101 |
|
[SO4]Q:374 |
4 |
1 |
186 |
◊ |
Q |
x,y,z |
1_555 |
4 |
2 |
14560 |
46.0 |
-5.5 |
0.873 |
2 |
0 |
0 |
0.000 |
50 |
102 |
|
[NDP]D:365 |
8 |
1 |
910 |
f |
[SO4]D:363 |
x,y,z |
1_555 |
4 |
1 |
187 |
44.4 |
-6.5 |
0.578 |
0 |
0 |
0 |
0.015 |
51 |
103 |
|
[NDP]O:372 |
9 |
1 |
909 |
f |
[SO4]O:363 |
x,y,z |
1_555 |
4 |
1 |
185 |
43.6 |
-6.3 |
0.583 |
0 |
0 |
0 |
0.011 |
52 |
104 |
|
[NDP]B:378 |
10 |
1 |
904 |
f |
[SO4]B:363 |
x,y,z |
1_555 |
4 |
1 |
185 |
43.4 |
-6.2 |
0.583 |
0 |
0 |
0 |
0.009 |
53 |
105 |
|
[NDP]Q:375 |
8 |
1 |
903 |
f |
[SO4]Q:363 |
x,y,z |
1_555 |
4 |
1 |
185 |
42.3 |
-6.5 |
0.595 |
0 |
0 |
0 |
0.000 |
54 |
106 |
|
[NDP]H:379 |
10 |
1 |
903 |
f |
[SO4]H:363 |
x,y,z |
1_555 |
4 |
1 |
185 |
41.4 |
-6.1 |
0.568 |
0 |
0 |
0 |
0.009 |
55 |
107 |
|
[NDP]L:369 |
9 |
1 |
905 |
f |
[SO4]L:367 |
x,y,z |
1_555 |
4 |
1 |
186 |
40.1 |
-6.0 |
0.594 |
0 |
0 |
0 |
0.009 |
56 |
108 |
|
[NDP]A:376 |
7 |
1 |
905 |
f |
[SO4]A:363 |
x,y,z |
1_555 |
4 |
1 |
185 |
37.3 |
-6.0 |
0.551 |
0 |
0 |
0 |
0.009 |
57 |
109 |
|
[NDP]R:377 |
9 |
1 |
912 |
f |
[SO4]R:363 |
x,y,z |
1_555 |
4 |
1 |
185 |
36.9 |
-5.3 |
0.594 |
0 |
0 |
0 |
0.009 |
58 |
110 |
|
[SO4]B:377 |
3 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
14681 |
27.2 |
-2.7 |
0.889 |
0 |
0 |
0 |
0.000 |
59 |
111 |
|
[SO4]Q:373 |
3 |
1 |
185 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
14933 |
25.0 |
-3.3 |
0.764 |
0 |
0 |
0 |
0.000 |
60 |
112 |
|
[SO4]H:364 |
3 |
1 |
185 |
f |
[SO4]H:363 |
x,y,z |
1_555 |
4 |
1 |
185 |
24.3 |
-5.5 |
0.995 |
0 |
0 |
0 |
0.008 |
61 |
113 |
|
[SO4]R:364 |
1 |
1 |
185 |
f |
[SO4]R:363 |
x,y,z |
1_555 |
1 |
1 |
185 |
20.2 |
-4.8 |
0.800 |
0 |
0 |
0 |
0.008 |
62 |
114 |
|
[SO4]M:370 |
3 |
1 |
187 |
f |
[SO4]M:369 |
x,y,z |
1_555 |
1 |
1 |
186 |
19.0 |
-4.5 |
0.891 |
0 |
0 |
0 |
0.009 |
63 |
115 |
|
[SO4]L:368 |
1 |
1 |
186 |
f |
[SO4]L:367 |
x,y,z |
1_555 |
3 |
1 |
186 |
18.9 |
-4.5 |
0.891 |
0 |
0 |
0 |
0.007 |
64 |
116 |
|
[SO4]Q:364 |
2 |
1 |
187 |
f |
[SO4]Q:363 |
x,y,z |
1_555 |
3 |
1 |
185 |
18.7 |
-4.4 |
0.976 |
0 |
0 |
0 |
0.000 |
65 |
117 |
|
[SO4]A:364 |
1 |
1 |
187 |
f |
[SO4]A:363 |
x,y,z |
1_555 |
4 |
1 |
185 |
18.7 |
-4.2 |
0.894 |
0 |
0 |
0 |
0.007 |
66 |
118 |
|
[SO4]P:364 |
1 |
1 |
186 |
f |
[SO4]P:363 |
x,y,z |
1_555 |
1 |
1 |
185 |
17.1 |
-4.1 |
0.800 |
0 |
0 |
0 |
0.008 |
67 |
119 |
|
[SO4]B:364 |
4 |
1 |
186 |
f |
[SO4]B:363 |
x,y,z |
1_555 |
3 |
1 |
185 |
16.4 |
-3.5 |
0.995 |
0 |
0 |
0 |
0.005 |
68 |
120 |
|
[SO4]D:364 |
1 |
1 |
186 |
f |
[SO4]D:363 |
x,y,z |
1_555 |
3 |
1 |
187 |
12.1 |
-2.9 |
0.891 |
0 |
0 |
0 |
0.006 |
69 |
121 |
|
[SO4]C:364 |
1 |
1 |
186 |
f |
[SO4]C:363 |
x,y,z |
1_555 |
1 |
1 |
185 |
11.9 |
-2.9 |
0.800 |
0 |
0 |
0 |
0.005 |
70 |
122 |
|
[NDP]H:379 |
5 |
1 |
903 |
f |
[SO4]H:364 |
x,y,z |
1_555 |
3 |
1 |
185 |
10.8 |
-1.4 |
0.665 |
0 |
0 |
0 |
0.002 |
71 |
123 |
|
[NDP]Q:375 |
6 |
1 |
903 |
f |
[SO4]Q:364 |
x,y,z |
1_555 |
3 |
1 |
187 |
10.4 |
-1.4 |
0.681 |
0 |
0 |
0 |
0.003 |
72 |
124 |
|
[NDP]B:378 |
3 |
1 |
904 |
f |
[SO4]B:364 |
x,y,z |
1_555 |
1 |
1 |
186 |
10.0 |
-1.4 |
0.571 |
0 |
0 |
0 |
0.002 |
73 |
125 |
|
[NDP]A:376 |
3 |
1 |
905 |
f |
[SO4]A:364 |
x,y,z |
1_555 |
1 |
1 |
187 |
7.6 |
-1.1 |
0.586 |
0 |
0 |
0 |
0.002 |
74 |
126 |
|
[SO4]O:364 |
1 |
1 |
187 |
f |
[SO4]O:363 |
x,y,z |
1_555 |
2 |
1 |
185 |
7.2 |
-1.7 |
0.876 |
0 |
0 |
0 |
0.003 |
75 |
127 |
|
[NDP]M:381 |
5 |
1 |
901 |
f |
[SO4]M:370 |
x,y,z |
1_555 |
1 |
1 |
187 |
6.8 |
-0.9 |
0.612 |
0 |
0 |
0 |
0.002 |
76 |
128 |
|
[SO4]B:377 |
1 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
14603 |
6.3 |
-0.9 |
0.483 |
0 |
0 |
0 |
0.000 |
77 |
129 |
|
[NDP]P:373 |
2 |
1 |
908 |
f |
[SO4]P:364 |
x,y,z |
1_555 |
1 |
1 |
186 |
2.9 |
-0.4 |
0.671 |
0 |
0 |
0 |
0.000 |
78 |
130 |
|
[NDP]L:369 |
2 |
1 |
905 |
f |
[SO4]L:368 |
x,y,z |
1_555 |
1 |
1 |
186 |
1.9 |
-0.3 |
0.673 |
0 |
0 |
0 |
0.000 |
79 |
131 |
|
I |
1 |
1 |
14797 |
◊ |
A |
x,y,z-1 |
1_554 |
1 |
1 |
14603 |
1.7 |
0.0 |
0.592 |
0 |
0 |
0 |
0.000 |
|