## |
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 |
|
N |
176 |
52 |
23589 |
◊ |
H |
x,y,z |
1_555 |
181 |
55 |
23654 |
1675.9 |
-11.7 |
0.225 |
21 |
7 |
0 |
0.159 |
2 |
|
I |
177 |
56 |
23729 |
◊ |
H |
x,y,z |
1_555 |
174 |
52 |
23654 |
1626.3 |
-12.1 |
0.194 |
19 |
6 |
0 |
0.159 |
3 |
|
E |
177 |
55 |
23830 |
◊ |
D |
x,y,z |
1_555 |
171 |
51 |
23724 |
1609.1 |
-15.1 |
0.128 |
17 |
6 |
0 |
0.159 |
4 |
|
M |
165 |
49 |
23875 |
◊ |
L |
x,y,z |
1_555 |
168 |
48 |
23732 |
1591.2 |
-13.3 |
0.134 |
20 |
6 |
0 |
0.159 |
5 |
|
J |
171 |
53 |
23744 |
◊ |
I |
x,y,z |
1_555 |
173 |
51 |
23729 |
1591.2 |
-12.6 |
0.172 |
19 |
5 |
0 |
0.159 |
6 |
|
N |
165 |
50 |
23589 |
◊ |
M |
x,y,z |
1_555 |
173 |
52 |
23875 |
1589.0 |
-11.9 |
0.194 |
18 |
5 |
0 |
0.159 |
7 |
|
G |
168 |
53 |
23775 |
◊ |
F |
x,y,z |
1_555 |
169 |
50 |
23653 |
1588.8 |
-14.6 |
0.131 |
20 |
6 |
0 |
0.159 |
8 |
|
K |
169 |
50 |
23879 |
◊ |
J |
x,y,z |
1_555 |
171 |
50 |
23744 |
1584.8 |
-13.1 |
0.150 |
18 |
6 |
0 |
0.159 |
9 |
|
G |
170 |
51 |
23775 |
◊ |
A |
x,y,z |
1_555 |
173 |
55 |
23845 |
1564.8 |
-15.2 |
0.120 |
16 |
6 |
0 |
0.159 |
10 |
|
D |
171 |
54 |
23724 |
◊ |
C |
x,y,z |
1_555 |
170 |
50 |
23627 |
1554.4 |
-15.2 |
0.117 |
19 |
5 |
0 |
0.159 |
11 |
|
B |
166 |
49 |
23937 |
◊ |
A |
x,y,z |
1_555 |
162 |
48 |
23845 |
1512.2 |
-15.0 |
0.114 |
19 |
4 |
0 |
0.159 |
12 |
|
C |
157 |
50 |
23627 |
◊ |
B |
x,y,z |
1_555 |
162 |
52 |
23937 |
1500.3 |
-13.6 |
0.134 |
17 |
5 |
0 |
0.159 |
13 |
|
F |
158 |
50 |
23653 |
◊ |
E |
x,y,z |
1_555 |
161 |
50 |
23830 |
1500.2 |
-14.2 |
0.115 |
16 |
4 |
0 |
0.159 |
14 |
|
L |
159 |
47 |
23732 |
◊ |
K |
x,y,z |
1_555 |
170 |
49 |
23879 |
1499.2 |
-12.4 |
0.144 |
18 |
4 |
0 |
0.159 |
Average: |
1570.5 |
-13.6 |
0.148 |
18 |
5 |
0 |
0.159 |
2 |
15 |
|
D |
67 |
23 |
23724 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
70 |
24 |
23845 |
588.4 |
-1.3 |
0.615 |
2 |
3 |
0 |
0.000 |
3 |
16 |
|
B |
56 |
22 |
23937 |
◊ |
F |
x,y,z-1 |
1_554 |
60 |
20 |
23653 |
474.6 |
-2.8 |
0.452 |
2 |
1 |
0 |
0.000 |
4 |
17 |
|
K |
31 |
11 |
23879 |
◊ |
H |
x,y,z-1 |
1_554 |
29 |
10 |
23654 |
246.6 |
2.6 |
0.861 |
6 |
2 |
0 |
0.000 |
5 |
18 |
|
I |
19 |
6 |
23729 |
◊ |
D |
x,y,z |
1_555 |
19 |
6 |
23724 |
206.2 |
-1.1 |
0.467 |
2 |
4 |
0 |
0.008 |
19 |
|
J |
20 |
6 |
23744 |
◊ |
C |
x,y,z |
1_555 |
18 |
5 |
23627 |
203.0 |
-1.1 |
0.461 |
2 |
4 |
0 |
0.008 |
20 |
|
K |
20 |
5 |
23879 |
◊ |
B |
x,y,z |
1_555 |
18 |
5 |
23937 |
196.1 |
-1.1 |
0.453 |
2 |
2 |
0 |
0.008 |
21 |
|
M |
19 |
5 |
23875 |
◊ |
G |
x,y,z |
1_555 |
18 |
5 |
23775 |
195.5 |
-1.2 |
0.439 |
2 |
2 |
0 |
0.008 |
22 |
|
L |
19 |
5 |
23732 |
◊ |
A |
x,y,z |
1_555 |
18 |
5 |
23845 |
195.3 |
-1.1 |
0.450 |
2 |
2 |
0 |
0.008 |
23 |
|
H |
19 |
5 |
23654 |
◊ |
E |
x,y,z |
1_555 |
18 |
5 |
23830 |
190.7 |
-1.2 |
0.435 |
2 |
2 |
0 |
0.008 |
24 |
|
N |
19 |
5 |
23589 |
◊ |
F |
x,y,z |
1_555 |
17 |
5 |
23653 |
189.9 |
-1.0 |
0.477 |
2 |
2 |
0 |
0.008 |
Average: |
196.7 |
-1.1 |
0.455 |
2 |
3 |
0 |
0.008 |
6 |
25 |
|
[MPD]B:1523 |
7 |
1 |
280 |
f |
B |
x,y,z |
1_555 |
19 |
12 |
23937 |
178.2 |
-11.0 |
0.559 |
0 |
0 |
0 |
0.010 |
7 |
26 |
|
I |
18 |
8 |
23729 |
◊ |
G |
-x,y-1/2,-z+1/2 |
3_545 |
21 |
7 |
23775 |
178.1 |
0.9 |
0.745 |
5 |
2 |
0 |
0.000 |
8 |
27 |
|
[MPD]G:1509 |
7 |
1 |
278 |
f |
G |
x,y,z |
1_555 |
19 |
12 |
23775 |
177.4 |
-11.6 |
0.552 |
0 |
0 |
0 |
0.011 |
9 |
28 |
|
[MPD]F:1501 |
7 |
1 |
280 |
f |
F |
x,y,z |
1_555 |
18 |
11 |
23653 |
177.2 |
-10.9 |
0.550 |
1 |
0 |
0 |
0.010 |
10 |
29 |
|
M |
18 |
6 |
23875 |
◊ |
E |
-x,y-1/2,-z+1/2 |
3_545 |
23 |
9 |
23830 |
176.7 |
-2.0 |
0.337 |
0 |
0 |
0 |
0.000 |
11 |
30 |
|
[MPD]E:1503 |
7 |
1 |
280 |
f |
E |
x,y,z |
1_555 |
18 |
12 |
23830 |
175.8 |
-11.6 |
0.516 |
0 |
0 |
0 |
0.011 |
12 |
31 |
|
K |
23 |
8 |
23879 |
◊ |
B |
-x,y-1/2,-z-1/2 |
3_544 |
18 |
6 |
23937 |
171.8 |
-1.7 |
0.382 |
0 |
0 |
0 |
0.000 |
13 |
32 |
|
L |
21 |
9 |
23732 |
◊ |
B |
x,y,z |
1_555 |
21 |
9 |
23937 |
170.7 |
-2.8 |
0.227 |
0 |
0 |
0 |
0.011 |
33 |
|
I |
21 |
9 |
23729 |
◊ |
E |
x,y,z |
1_555 |
22 |
9 |
23830 |
169.2 |
-2.9 |
0.223 |
0 |
0 |
0 |
0.011 |
34 |
|
K |
21 |
9 |
23879 |
◊ |
C |
x,y,z |
1_555 |
22 |
9 |
23627 |
167.9 |
-2.8 |
0.227 |
0 |
0 |
0 |
0.011 |
35 |
|
J |
21 |
9 |
23744 |
◊ |
D |
x,y,z |
1_555 |
22 |
9 |
23724 |
166.2 |
-2.8 |
0.229 |
0 |
0 |
0 |
0.011 |
36 |
|
N |
20 |
9 |
23589 |
◊ |
G |
x,y,z |
1_555 |
21 |
9 |
23775 |
165.7 |
-2.6 |
0.236 |
0 |
0 |
0 |
0.011 |
37 |
|
M |
21 |
9 |
23875 |
◊ |
A |
x,y,z |
1_555 |
21 |
9 |
23845 |
154.6 |
-2.7 |
0.245 |
0 |
0 |
0 |
0.011 |
38 |
|
H |
19 |
8 |
23654 |
◊ |
F |
x,y,z |
1_555 |
20 |
8 |
23653 |
150.5 |
-2.7 |
0.229 |
0 |
0 |
0 |
0.011 |
Average: |
163.5 |
-2.7 |
0.231 |
0 |
0 |
0 |
0.011 |
14 |
39 |
|
[MPD]B:1510 |
7 |
1 |
278 |
f |
B |
x,y,z |
1_555 |
27 |
9 |
23937 |
166.1 |
-11.5 |
0.530 |
1 |
0 |
0 |
0.011 |
15 |
40 |
|
[MPD]F:1522 |
7 |
1 |
278 |
f |
F |
x,y,z |
1_555 |
21 |
8 |
23653 |
161.2 |
-11.2 |
0.475 |
1 |
0 |
0 |
0.011 |
16 |
41 |
|
D |
20 |
5 |
23724 |
◊ |
M |
x-1/2,-y+1/2,-z |
4_455 |
23 |
6 |
23875 |
153.8 |
-0.8 |
0.498 |
0 |
0 |
0 |
0.000 |
42 |
|
J |
22 |
6 |
23744 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
18 |
4 |
23845 |
152.6 |
-0.8 |
0.476 |
0 |
0 |
0 |
0.000 |
Average: |
153.2 |
-0.8 |
0.487 |
0 |
0 |
0 |
0.000 |
17 |
43 |
|
K |
21 |
9 |
23879 |
f |
[MPD]H:1525 |
x,y,z-1 |
1_554 |
7 |
1 |
281 |
146.8 |
-7.4 |
0.874 |
0 |
0 |
0 |
0.029 |
18 |
44 |
|
[MPD]D:1508 |
7 |
1 |
280 |
f |
D |
x,y,z |
1_555 |
19 |
9 |
23724 |
140.9 |
-7.9 |
0.772 |
4 |
0 |
0 |
0.009 |
19 |
45 |
|
[MPD]I:1524 |
6 |
1 |
280 |
f |
I |
x,y,z |
1_555 |
20 |
8 |
23729 |
138.1 |
-6.9 |
0.858 |
0 |
0 |
0 |
0.007 |
20 |
46 |
|
[MPD]E:1502 |
7 |
1 |
278 |
f |
E |
x,y,z |
1_555 |
20 |
8 |
23830 |
136.5 |
-6.9 |
0.871 |
1 |
0 |
0 |
0.007 |
21 |
47 |
|
[MPD]B:1513 |
6 |
1 |
281 |
f |
B |
x,y,z |
1_555 |
20 |
6 |
23937 |
131.1 |
-7.4 |
0.748 |
1 |
0 |
0 |
0.007 |
22 |
48 |
|
[MPD]L:1500 |
6 |
1 |
280 |
f |
L |
x,y,z |
1_555 |
15 |
7 |
23732 |
129.3 |
-8.1 |
0.683 |
0 |
0 |
0 |
0.008 |
23 |
49 |
|
[MPD]A:1507 |
7 |
1 |
281 |
f |
A |
x,y,z |
1_555 |
20 |
6 |
23845 |
128.9 |
-7.5 |
0.728 |
1 |
0 |
0 |
0.007 |
24 |
50 |
|
[MPD]N:1517 |
7 |
1 |
280 |
f |
N |
x,y,z |
1_555 |
14 |
6 |
23589 |
126.1 |
-8.1 |
0.735 |
1 |
0 |
0 |
0.009 |
25 |
51 |
|
[SO4]I:1119 |
5 |
1 |
186 |
f |
I |
x,y,z |
1_555 |
15 |
10 |
23729 |
123.8 |
-17.8 |
0.515 |
1 |
0 |
0 |
0.019 |
26 |
52 |
|
[MPD]N:1515 |
6 |
1 |
279 |
f |
N |
x,y,z |
1_555 |
17 |
7 |
23589 |
123.4 |
-8.7 |
0.533 |
0 |
0 |
0 |
0.009 |
27 |
53 |
|
[SO4]H:1120 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
14 |
10 |
23654 |
123.3 |
-17.6 |
0.507 |
2 |
0 |
0 |
0.019 |
28 |
54 |
|
[SO4]M:1105 |
5 |
1 |
186 |
f |
M |
x,y,z |
1_555 |
15 |
10 |
23875 |
122.8 |
-18.1 |
0.521 |
1 |
0 |
0 |
0.019 |
29 |
55 |
|
[SO4]D:1112 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
15 |
10 |
23724 |
121.9 |
-17.6 |
0.496 |
1 |
0 |
0 |
0.017 |
30 |
56 |
|
[SO4]C:1101 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
16 |
10 |
23627 |
121.5 |
-17.4 |
0.553 |
1 |
0 |
0 |
0.069 |
31 |
57 |
|
[SO4]J:1118 |
5 |
1 |
186 |
f |
J |
x,y,z |
1_555 |
14 |
10 |
23744 |
120.7 |
-17.0 |
0.582 |
1 |
0 |
0 |
0.018 |
32 |
58 |
|
[SO4]A:1121 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
16 |
10 |
23845 |
120.2 |
-17.6 |
0.509 |
0 |
0 |
0 |
0.016 |
33 |
59 |
|
[MPD]H:1516 |
7 |
1 |
276 |
f |
H |
x,y,z |
1_555 |
13 |
5 |
23654 |
118.3 |
-7.3 |
0.789 |
0 |
0 |
0 |
0.008 |
34 |
60 |
|
[SO4]L:1116 |
5 |
1 |
187 |
f |
L |
x,y,z |
1_555 |
14 |
10 |
23732 |
117.3 |
-17.0 |
0.591 |
1 |
0 |
0 |
0.018 |
35 |
61 |
|
N |
10 |
4 |
23589 |
◊ |
E |
-x,y-1/2,-z+1/2 |
3_545 |
14 |
4 |
23830 |
116.6 |
1.2 |
0.796 |
1 |
0 |
0 |
0.000 |
36 |
62 |
|
[MPD]B:1512 |
6 |
1 |
278 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
23937 |
116.6 |
-7.0 |
0.695 |
1 |
0 |
0 |
0.007 |
37 |
63 |
|
[MPD]F:1520 |
7 |
1 |
279 |
f |
F |
x,y,z |
1_555 |
13 |
6 |
23653 |
116.5 |
-7.1 |
0.666 |
1 |
0 |
0 |
0.007 |
38 |
64 |
|
[MPD]M:1518 |
6 |
1 |
277 |
f |
M |
x,y,z |
1_555 |
14 |
6 |
23875 |
116.1 |
-7.4 |
0.698 |
0 |
0 |
0 |
0.008 |
39 |
65 |
|
[MPD]I:1530 |
6 |
1 |
276 |
f |
I |
x,y,z |
1_555 |
14 |
6 |
23729 |
114.4 |
-7.0 |
0.714 |
1 |
0 |
0 |
0.008 |
40 |
66 |
|
[MPD]E:1504 |
6 |
1 |
280 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
23724 |
114.3 |
-6.8 |
0.752 |
1 |
0 |
0 |
0.007 |
41 |
67 |
|
[MPD]J:1529 |
6 |
1 |
279 |
f |
J |
x,y,z |
1_555 |
15 |
6 |
23744 |
113.2 |
-6.9 |
0.773 |
1 |
0 |
0 |
0.008 |
42 |
68 |
|
[MPD]A:1511 |
7 |
1 |
275 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
23845 |
112.6 |
-6.6 |
0.796 |
2 |
0 |
0 |
0.007 |
43 |
69 |
|
[MPD]C:1514 |
6 |
1 |
279 |
f |
C |
x,y,z |
1_555 |
14 |
6 |
23627 |
112.6 |
-7.0 |
0.771 |
1 |
0 |
0 |
0.029 |
44 |
70 |
|
[MPD]K:1506 |
7 |
1 |
279 |
f |
K |
x,y,z |
1_555 |
14 |
6 |
23879 |
112.3 |
-7.2 |
0.731 |
0 |
0 |
0 |
0.028 |
45 |
71 |
|
[MPD]E:1528 |
7 |
1 |
278 |
f |
E |
x,y,z |
1_555 |
13 |
6 |
23830 |
111.7 |
-6.7 |
0.755 |
1 |
0 |
0 |
0.007 |
46 |
72 |
|
[MPD]I:1505 |
7 |
1 |
280 |
f |
I |
x,y,z |
1_555 |
16 |
4 |
23729 |
109.8 |
-5.8 |
0.791 |
0 |
0 |
0 |
0.006 |
47 |
73 |
|
[MPD]G:1519 |
7 |
1 |
281 |
f |
G |
x,y,z |
1_555 |
12 |
5 |
23775 |
109.2 |
-6.4 |
0.785 |
1 |
0 |
0 |
0.006 |
48 |
74 |
|
[K]C:3100 |
1 |
1 |
216 |
f |
C |
x,y,z |
1_555 |
17 |
8 |
23627 |
105.9 |
-69.6 |
0.000 |
0 |
0 |
0 |
0.504 |
75 |
|
[K]H:3030 |
1 |
1 |
216 |
f |
H |
x,y,z |
1_555 |
17 |
6 |
23654 |
103.6 |
-66.2 |
0.000 |
0 |
0 |
0 |
0.504 |
76 |
|
[K]L:3070 |
1 |
1 |
216 |
f |
L |
x,y,z |
1_555 |
17 |
6 |
23732 |
103.1 |
-67.3 |
0.000 |
0 |
0 |
0 |
0.504 |
77 |
|
[K]N:3090 |
1 |
1 |
216 |
f |
N |
x,y,z |
1_555 |
21 |
8 |
23589 |
103.0 |
-66.5 |
0.000 |
0 |
0 |
0 |
0.504 |
78 |
|
[K]A:3010 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
19 |
7 |
23845 |
102.0 |
-65.1 |
0.000 |
0 |
0 |
0 |
0.504 |
79 |
|
[K]D:3020 |
1 |
1 |
216 |
f |
D |
x,y,z |
1_555 |
18 |
8 |
23724 |
101.3 |
-65.4 |
0.000 |
0 |
0 |
0 |
0.504 |
80 |
|
[K]B:3140 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
21 |
8 |
23937 |
100.9 |
-63.8 |
0.000 |
0 |
0 |
0 |
0.504 |
81 |
|
[K]G:3130 |
1 |
1 |
216 |
f |
G |
x,y,z |
1_555 |
20 |
8 |
23775 |
100.0 |
-62.2 |
0.000 |
0 |
0 |
0 |
0.504 |
82 |
|
[K]E:3110 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
20 |
8 |
23830 |
99.8 |
-63.7 |
0.000 |
0 |
0 |
0 |
0.504 |
83 |
|
[K]F:3120 |
1 |
1 |
216 |
f |
F |
x,y,z |
1_555 |
21 |
9 |
23653 |
99.7 |
-63.5 |
0.000 |
0 |
0 |
0 |
0.504 |
84 |
|
[K]M:3080 |
1 |
1 |
216 |
f |
M |
x,y,z |
1_555 |
17 |
6 |
23875 |
99.5 |
-63.0 |
0.000 |
0 |
0 |
0 |
0.504 |
85 |
|
[K]J:3060 |
1 |
1 |
216 |
f |
J |
x,y,z |
1_555 |
18 |
8 |
23744 |
99.4 |
-62.4 |
0.000 |
0 |
0 |
0 |
0.504 |
86 |
|
[K]K:3050 |
1 |
1 |
216 |
f |
K |
x,y,z |
1_555 |
20 |
8 |
23879 |
97.7 |
-61.0 |
0.000 |
0 |
0 |
0 |
0.504 |
87 |
|
[K]I:3040 |
1 |
1 |
216 |
f |
I |
x,y,z |
1_555 |
20 |
8 |
23729 |
94.7 |
-57.6 |
0.000 |
0 |
0 |
0 |
0.504 |
Average: |
100.8 |
-64.1 |
0.000 |
0 |
0 |
0 |
0.504 |
49 |
88 |
|
[SO4]N:1104 |
5 |
1 |
185 |
f |
N |
x,y,z |
1_555 |
19 |
8 |
23589 |
99.5 |
-12.4 |
0.834 |
0 |
0 |
0 |
0.013 |
50 |
89 |
|
[SO4]H:1103 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
19 |
8 |
23654 |
97.6 |
-12.1 |
0.832 |
0 |
0 |
0 |
0.013 |
51 |
90 |
|
[SO4]D:1110 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
17 |
8 |
23724 |
97.5 |
-14.1 |
0.721 |
3 |
0 |
0 |
0.014 |
52 |
91 |
|
[MPD]N:1526 |
6 |
1 |
280 |
f |
N |
x,y,z |
1_555 |
14 |
4 |
23589 |
96.5 |
-4.3 |
0.902 |
0 |
0 |
0 |
0.004 |
53 |
92 |
|
[SO4]J:1111 |
5 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
17 |
8 |
23744 |
96.1 |
-14.4 |
0.536 |
2 |
0 |
0 |
0.016 |
54 |
93 |
|
[SO4]K:1134 |
5 |
1 |
187 |
f |
K |
x,y,z |
1_555 |
16 |
8 |
23879 |
95.9 |
-14.7 |
0.530 |
2 |
0 |
0 |
0.060 |
55 |
94 |
|
[SO4]F:1125 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
18 |
9 |
23653 |
95.2 |
-12.2 |
0.814 |
0 |
0 |
0 |
0.011 |
56 |
95 |
|
[SO4]C:1133 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
16 |
7 |
23627 |
95.1 |
-13.6 |
0.743 |
2 |
0 |
0 |
0.056 |
57 |
96 |
|
[SO4]M:1126 |
5 |
1 |
186 |
f |
M |
x,y,z |
1_555 |
16 |
7 |
23875 |
94.4 |
-13.5 |
0.769 |
1 |
0 |
0 |
0.015 |
58 |
97 |
|
[SO4]A:1107 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
19 |
8 |
23845 |
92.6 |
-12.6 |
0.630 |
0 |
0 |
0 |
0.012 |
59 |
98 |
|
[SO4]B:1113 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
23937 |
92.2 |
-12.8 |
0.752 |
2 |
0 |
0 |
0.012 |
60 |
99 |
|
[SO4]B:1114 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
23937 |
91.1 |
-11.5 |
0.816 |
0 |
0 |
0 |
0.011 |
61 |
100 |
|
[SO4]G:1108 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
13 |
8 |
23775 |
89.1 |
-10.7 |
0.841 |
0 |
0 |
0 |
0.010 |
62 |
101 |
|
[SO4]E:1140 |
5 |
1 |
187 |
f |
E |
x,y,z |
1_555 |
16 |
4 |
23830 |
89.0 |
-12.9 |
0.686 |
0 |
0 |
0 |
0.012 |
63 |
102 |
|
[SO4]D:1138 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
17 |
5 |
23724 |
88.9 |
-12.1 |
0.740 |
1 |
0 |
0 |
0.012 |
64 |
103 |
|
[SO4]F:1141 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
18 |
4 |
23653 |
88.7 |
-12.8 |
0.676 |
1 |
0 |
0 |
0.012 |
65 |
104 |
|
[SO4]J:1144 |
5 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
16 |
5 |
23744 |
88.5 |
-12.2 |
0.728 |
0 |
0 |
0 |
0.013 |
66 |
105 |
|
[SO4]I:1143 |
5 |
1 |
186 |
f |
I |
x,y,z |
1_555 |
13 |
3 |
23729 |
88.1 |
-12.1 |
0.739 |
1 |
0 |
0 |
0.013 |
67 |
106 |
|
[SO4]H:1142 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
16 |
5 |
23654 |
87.9 |
-12.0 |
0.696 |
0 |
0 |
0 |
0.013 |
68 |
107 |
|
[SO4]C:1137 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
15 |
4 |
23627 |
87.9 |
-12.5 |
0.727 |
1 |
0 |
0 |
0.050 |
69 |
108 |
|
[MPD]E:1521 |
5 |
1 |
279 |
f |
E |
x,y,z |
1_555 |
12 |
5 |
23830 |
86.4 |
-4.4 |
0.772 |
0 |
0 |
0 |
0.004 |
70 |
109 |
|
[SO4]A:1139 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
15 |
4 |
23845 |
85.7 |
-12.0 |
0.710 |
1 |
0 |
0 |
0.011 |
71 |
110 |
|
[SO4]G:1132 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
17 |
4 |
23775 |
85.5 |
-11.6 |
0.725 |
1 |
0 |
0 |
0.011 |
72 |
111 |
|
[SO4]N:1146 |
5 |
1 |
186 |
f |
N |
x,y,z |
1_555 |
13 |
3 |
23589 |
85.4 |
-11.8 |
0.745 |
1 |
0 |
0 |
0.013 |
73 |
112 |
|
[PEG]E:2100 |
7 |
1 |
267 |
◊ |
I |
x,y,z |
1_555 |
13 |
5 |
23729 |
84.6 |
2.5 |
0.291 |
1 |
0 |
0 |
0.000 |
74 |
113 |
|
[PEG]E:2100 |
5 |
1 |
267 |
f |
E |
x,y,z |
1_555 |
17 |
7 |
23830 |
84.0 |
0.0 |
0.182 |
0 |
0 |
0 |
0.000 |
75 |
114 |
|
[SO4]K:1145 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
12 |
3 |
23879 |
83.3 |
-11.2 |
0.764 |
1 |
0 |
0 |
0.045 |
76 |
115 |
|
[SO4]D:1128 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
23724 |
79.2 |
-10.9 |
0.786 |
0 |
0 |
0 |
0.010 |
77 |
116 |
|
[SO4]D:1129 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
5 |
23724 |
78.7 |
-10.6 |
0.684 |
0 |
0 |
0 |
0.010 |
78 |
117 |
|
N |
9 |
5 |
23589 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
9 |
4 |
23724 |
76.0 |
0.1 |
0.631 |
1 |
1 |
0 |
0.000 |
79 |
118 |
|
[SO4]J:1127 |
5 |
1 |
186 |
f |
K |
x,y,z |
1_555 |
11 |
5 |
23879 |
74.4 |
-7.1 |
0.944 |
2 |
0 |
0 |
0.031 |
80 |
119 |
|
[SO4]B:1136 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
23937 |
74.3 |
-11.3 |
0.661 |
1 |
0 |
0 |
0.011 |
81 |
120 |
|
[SO4]G:1109 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
13 |
6 |
23775 |
72.1 |
-9.4 |
0.765 |
0 |
0 |
0 |
0.009 |
82 |
121 |
|
[MPD]N:1515 |
6 |
1 |
279 |
◊ |
G |
x,y,z |
1_555 |
10 |
4 |
23775 |
72.0 |
-4.0 |
0.733 |
0 |
0 |
0 |
0.002 |
83 |
122 |
|
[SO4]D:1128 |
5 |
1 |
186 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
14 |
4 |
23845 |
70.0 |
-9.8 |
0.718 |
0 |
0 |
0 |
0.000 |
84 |
123 |
|
[SO4]E:1123 |
5 |
1 |
187 |
f |
E |
x,y,z |
1_555 |
10 |
5 |
23830 |
67.1 |
-9.3 |
0.759 |
1 |
0 |
0 |
0.009 |
85 |
124 |
|
[SO4]J:1127 |
4 |
1 |
186 |
◊ |
J |
x,y,z |
1_555 |
8 |
4 |
23744 |
65.4 |
-7.9 |
0.862 |
0 |
0 |
0 |
0.008 |
86 |
125 |
|
[SO4]L:1117 |
4 |
1 |
186 |
f |
L |
x,y,z |
1_555 |
10 |
5 |
23732 |
61.9 |
-8.4 |
0.695 |
0 |
0 |
0 |
0.009 |
87 |
126 |
|
[MPD]K:1527 |
5 |
1 |
280 |
f |
K |
x,y,z |
1_555 |
8 |
3 |
23879 |
60.9 |
-2.3 |
0.928 |
3 |
0 |
0 |
0.014 |
88 |
127 |
|
[SO4]B:1135 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
9 |
3 |
23937 |
60.3 |
-7.8 |
0.716 |
0 |
0 |
0 |
0.007 |
89 |
128 |
|
[SO4]B:1130 |
4 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
9 |
2 |
23937 |
60.0 |
-7.8 |
0.782 |
0 |
0 |
0 |
0.007 |
90 |
129 |
|
I |
8 |
3 |
23729 |
◊ |
[SO4]G:1109 |
-x,y-1/2,-z+1/2 |
3_545 |
4 |
1 |
186 |
57.8 |
-7.3 |
0.782 |
1 |
0 |
0 |
0.000 |
91 |
130 |
|
[SO4]A:1115 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
10 |
4 |
23845 |
57.6 |
-6.8 |
0.820 |
1 |
0 |
0 |
0.007 |
92 |
131 |
|
[SO4]M:1106 |
5 |
1 |
186 |
f |
M |
x,y,z |
1_555 |
11 |
4 |
23875 |
57.4 |
-6.8 |
0.850 |
1 |
0 |
0 |
0.008 |
93 |
132 |
|
[SO4]C:1124 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
8 |
2 |
23627 |
54.0 |
-7.5 |
0.770 |
0 |
0 |
0 |
0.029 |
94 |
133 |
|
[SO4]C:1133 |
4 |
1 |
186 |
◊ |
K |
x,y,z |
1_555 |
9 |
3 |
23879 |
49.8 |
-6.5 |
0.725 |
0 |
0 |
0 |
0.025 |
95 |
134 |
|
[SO4]B:1113 |
4 |
1 |
186 |
◊ |
L |
x,y,z |
1_555 |
8 |
3 |
23732 |
49.7 |
-6.5 |
0.720 |
0 |
0 |
0 |
0.003 |
96 |
135 |
|
J |
6 |
5 |
23744 |
◊ |
F |
-x,y-1/2,-z+1/2 |
3_545 |
9 |
5 |
23653 |
49.7 |
-0.4 |
0.408 |
0 |
0 |
0 |
0.000 |
97 |
136 |
|
[SO4]M:1126 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
23845 |
48.9 |
-6.3 |
0.706 |
0 |
0 |
0 |
0.003 |
98 |
137 |
|
C |
7 |
2 |
23627 |
◊ |
G |
x-1/2,-y+1/2,-z |
4_455 |
6 |
2 |
23775 |
48.5 |
0.9 |
0.801 |
2 |
2 |
0 |
0.000 |
99 |
138 |
|
[SO4]J:1111 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
23724 |
47.6 |
-6.2 |
0.709 |
0 |
0 |
0 |
0.003 |
100 |
139 |
|
[SO4]K:1134 |
5 |
1 |
187 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
23627 |
45.8 |
-5.7 |
0.721 |
0 |
0 |
0 |
0.022 |
101 |
140 |
|
[SO4]D:1110 |
4 |
1 |
186 |
◊ |
J |
x,y,z |
1_555 |
9 |
3 |
23744 |
45.8 |
-5.9 |
0.736 |
0 |
0 |
0 |
0.003 |
102 |
141 |
|
[MPD]N:1526 |
4 |
1 |
280 |
◊ |
H |
x,y,z |
1_555 |
8 |
2 |
23654 |
45.2 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.003 |
103 |
142 |
|
[MPD]G:1519 |
6 |
1 |
281 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
23845 |
45.2 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.002 |
104 |
143 |
|
[MPD]C:1514 |
5 |
1 |
279 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
23724 |
43.5 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.002 |
105 |
144 |
|
[MPD]E:1528 |
4 |
1 |
278 |
◊ |
F |
x,y,z |
1_555 |
7 |
3 |
23653 |
43.0 |
-2.1 |
0.792 |
0 |
0 |
0 |
0.004 |
145 |
|
[MPD]A:1511 |
4 |
1 |
275 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
23937 |
40.5 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.004 |
Average: |
41.8 |
-2.0 |
0.396 |
0 |
0 |
0 |
0.004 |
106 |
146 |
|
[MPD]N:1517 |
5 |
1 |
280 |
◊ |
H |
x,y,z |
1_555 |
5 |
1 |
23654 |
43.0 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.002 |
107 |
147 |
|
K |
8 |
5 |
23879 |
◊ |
N |
x,y,z-1 |
1_554 |
10 |
6 |
23589 |
41.8 |
0.6 |
0.722 |
0 |
0 |
0 |
0.000 |
108 |
148 |
|
[MPD]E:1504 |
3 |
1 |
280 |
◊ |
E |
x,y,z |
1_555 |
6 |
2 |
23830 |
41.6 |
-2.2 |
0.730 |
0 |
0 |
0 |
0.002 |
149 |
|
[MPD]K:1506 |
5 |
1 |
279 |
◊ |
L |
x,y,z |
1_555 |
5 |
1 |
23732 |
39.4 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.002 |
Average: |
40.5 |
-2.1 |
0.365 |
0 |
0 |
0 |
0.002 |
109 |
150 |
|
[MPD]I:1530 |
4 |
1 |
276 |
◊ |
J |
x,y,z |
1_555 |
5 |
1 |
23744 |
41.2 |
-2.2 |
0.734 |
1 |
0 |
0 |
0.003 |
110 |
151 |
|
[MPD]J:1529 |
5 |
1 |
279 |
◊ |
K |
x,y,z |
1_555 |
5 |
1 |
23879 |
40.8 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.002 |
111 |
152 |
|
[MPD]H:1516 |
4 |
1 |
276 |
◊ |
I |
x,y,z |
1_555 |
6 |
2 |
23729 |
40.5 |
-2.2 |
0.670 |
0 |
0 |
0 |
0.002 |
112 |
153 |
|
[MPD]F:1520 |
3 |
1 |
279 |
◊ |
G |
x,y,z |
1_555 |
5 |
1 |
23775 |
39.5 |
-2.0 |
0.768 |
0 |
0 |
0 |
0.002 |
113 |
154 |
|
[MPD]B:1523 |
4 |
1 |
280 |
◊ |
F |
x,y,z-1 |
1_554 |
5 |
2 |
23653 |
39.5 |
-1.6 |
0.000 |
2 |
0 |
0 |
0.000 |
114 |
155 |
|
[MPD]B:1512 |
3 |
1 |
278 |
◊ |
C |
x,y,z |
1_555 |
5 |
1 |
23627 |
38.6 |
-2.0 |
0.761 |
0 |
0 |
0 |
0.002 |
115 |
156 |
|
[MPD]L:1500 |
4 |
1 |
280 |
◊ |
M |
x,y,z |
1_555 |
5 |
1 |
23875 |
37.7 |
-2.1 |
0.000 |
1 |
0 |
0 |
0.003 |
116 |
157 |
|
[MPD]M:1518 |
4 |
1 |
277 |
◊ |
N |
x,y,z |
1_555 |
5 |
1 |
23589 |
34.9 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.002 |
117 |
158 |
|
[MPD]K:1527 |
3 |
1 |
280 |
◊ |
L |
x,y,z |
1_555 |
6 |
4 |
23732 |
34.4 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.002 |
118 |
159 |
|
L |
4 |
2 |
23732 |
◊ |
M |
-x+1/2,-y,z-1/2 |
2_554 |
2 |
2 |
23875 |
26.6 |
0.9 |
0.710 |
0 |
0 |
0 |
0.000 |
119 |
160 |
|
[SO4]B:1135 |
3 |
1 |
186 |
◊ |
F |
x,y,z-1 |
1_554 |
3 |
2 |
23653 |
24.0 |
-3.3 |
0.508 |
0 |
0 |
0 |
0.000 |
120 |
161 |
|
[SO4]I:1143 |
3 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
23724 |
15.5 |
-1.6 |
0.890 |
0 |
0 |
0 |
0.000 |
121 |
162 |
|
[SO4]K:1145 |
1 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
23937 |
14.0 |
-1.6 |
0.779 |
0 |
0 |
0 |
0.000 |
122 |
163 |
|
[SO4]A:1139 |
1 |
1 |
186 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
23732 |
11.3 |
-1.2 |
0.798 |
0 |
0 |
0 |
0.000 |
123 |
164 |
|
[SO4]J:1144 |
1 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
23627 |
10.7 |
-1.1 |
0.793 |
0 |
0 |
0 |
0.000 |
124 |
165 |
|
[SO4]E:1140 |
1 |
1 |
187 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
23654 |
9.8 |
-1.0 |
0.791 |
0 |
0 |
0 |
0.000 |
125 |
166 |
|
[SO4]D:1138 |
2 |
1 |
185 |
◊ |
I |
x,y,z |
1_555 |
2 |
1 |
23729 |
9.3 |
-1.0 |
0.860 |
0 |
0 |
0 |
0.000 |
126 |
167 |
|
[SO4]M:1106 |
3 |
1 |
186 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
23732 |
7.8 |
-0.7 |
0.839 |
0 |
0 |
0 |
0.000 |
127 |
168 |
|
[SO4]C:1137 |
3 |
1 |
187 |
◊ |
J |
x,y,z |
1_555 |
2 |
1 |
23744 |
7.0 |
-0.7 |
0.856 |
0 |
0 |
0 |
0.000 |
128 |
169 |
|
[SO4]N:1146 |
1 |
1 |
186 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
23653 |
6.1 |
-0.6 |
0.768 |
0 |
0 |
0 |
0.000 |
129 |
170 |
|
[SO4]G:1132 |
2 |
1 |
185 |
◊ |
M |
x,y,z |
1_555 |
2 |
1 |
23875 |
5.0 |
-0.5 |
0.834 |
0 |
0 |
0 |
0.000 |
130 |
171 |
|
[SO4]F:1141 |
1 |
1 |
186 |
◊ |
N |
x,y,z |
1_555 |
1 |
1 |
23589 |
3.5 |
-0.4 |
0.888 |
0 |
0 |
0 |
0.000 |
131 |
172 |
|
[MPD]F:1522 |
1 |
1 |
278 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
23654 |
3.0 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
132 |
173 |
|
K |
3 |
3 |
23879 |
◊ |
F |
-x,y-1/2,-z+1/2 |
3_545 |
3 |
2 |
23653 |
2.0 |
-0.0 |
0.601 |
0 |
0 |
0 |
0.000 |
133 |
174 |
|
[MPD]H:1525 |
1 |
1 |
281 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
23654 |
0.2 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
|