## |
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 |
|
B |
216 |
43 |
8603 |
◊ |
A |
x,y,z |
1_555 |
214 |
51 |
8389 |
1977.7 |
-21.5 |
0.107 |
34 |
7 |
1 |
0.810 |
2 |
|
E |
218 |
47 |
8678 |
◊ |
D |
x,y,z |
1_555 |
209 |
52 |
8473 |
1967.7 |
-21.1 |
0.104 |
39 |
8 |
1 |
0.810 |
3 |
|
K |
218 |
43 |
8590 |
◊ |
J |
x,y,z |
1_555 |
209 |
51 |
8411 |
1966.8 |
-21.8 |
0.101 |
33 |
7 |
1 |
0.810 |
4 |
|
H |
217 |
46 |
8628 |
◊ |
G |
x,y,z |
1_555 |
205 |
51 |
8481 |
1955.3 |
-22.5 |
0.073 |
35 |
10 |
1 |
0.810 |
5 |
|
Q |
216 |
45 |
8436 |
◊ |
P |
x,y,z |
1_555 |
211 |
51 |
8496 |
1946.8 |
-21.4 |
0.102 |
29 |
9 |
1 |
0.810 |
6 |
|
N |
214 |
45 |
8570 |
◊ |
M |
x,y,z |
1_555 |
204 |
51 |
8488 |
1941.2 |
-23.1 |
0.081 |
29 |
5 |
1 |
0.810 |
Average: |
1959.3 |
-21.9 |
0.095 |
33 |
8 |
1 |
0.810 |
2 |
7 |
|
O |
70 |
20 |
9127 |
◊ |
C |
x,y,z |
1_555 |
59 |
17 |
9222 |
664.1 |
-5.1 |
0.327 |
1 |
3 |
0 |
0.037 |
3 |
8 |
|
C |
69 |
19 |
9222 |
◊ |
B |
x,y,z |
1_555 |
75 |
21 |
8603 |
658.8 |
-0.4 |
0.693 |
10 |
1 |
0 |
0.087 |
9 |
|
L |
67 |
19 |
9171 |
◊ |
K |
x,y,z |
1_555 |
73 |
21 |
8590 |
634.3 |
-0.3 |
0.677 |
10 |
1 |
0 |
0.087 |
10 |
|
O |
62 |
17 |
9127 |
◊ |
N |
x,y,z |
1_555 |
73 |
21 |
8570 |
629.1 |
-1.0 |
0.672 |
9 |
1 |
0 |
0.087 |
11 |
|
F |
66 |
18 |
9043 |
◊ |
E |
x,y,z |
1_555 |
69 |
20 |
8678 |
619.3 |
-0.9 |
0.629 |
11 |
1 |
0 |
0.087 |
12 |
|
I |
64 |
18 |
9009 |
◊ |
H |
x,y,z |
1_555 |
70 |
20 |
8628 |
616.0 |
-0.5 |
0.649 |
11 |
1 |
0 |
0.087 |
13 |
|
R |
59 |
17 |
9178 |
◊ |
Q |
x,y,z |
1_555 |
75 |
22 |
8436 |
608.2 |
-0.2 |
0.700 |
10 |
2 |
0 |
0.087 |
Average: |
627.6 |
-0.5 |
0.670 |
10 |
1 |
0 |
0.087 |
4 |
14 |
|
R |
60 |
18 |
9178 |
◊ |
O |
x,y,z |
1_555 |
57 |
20 |
9127 |
570.6 |
-2.1 |
0.548 |
8 |
0 |
0 |
0.001 |
5 |
15 |
|
I |
50 |
18 |
9009 |
◊ |
A |
x,y,z |
1_555 |
56 |
18 |
8389 |
515.3 |
-0.3 |
0.607 |
10 |
0 |
0 |
0.001 |
16 |
|
C |
45 |
17 |
9222 |
◊ |
G |
x,y,z |
1_555 |
54 |
18 |
8481 |
491.1 |
0.3 |
0.649 |
7 |
0 |
0 |
0.001 |
Average: |
503.2 |
-0.0 |
0.628 |
9 |
0 |
0 |
0.001 |
6 |
17 |
|
J |
59 |
16 |
8411 |
◊ |
D |
x,y,z |
1_555 |
49 |
16 |
8473 |
449.6 |
0.4 |
0.640 |
3 |
3 |
0 |
0.000 |
7 |
18 |
|
O |
37 |
12 |
9127 |
◊ |
P |
x,y,z |
1_555 |
48 |
14 |
8496 |
426.3 |
0.6 |
0.578 |
10 |
1 |
0 |
0.025 |
19 |
|
R |
42 |
13 |
9178 |
◊ |
M |
x,y,z |
1_555 |
52 |
13 |
8488 |
418.8 |
-0.5 |
0.542 |
7 |
0 |
0 |
0.025 |
Average: |
422.6 |
0.1 |
0.560 |
9 |
1 |
0 |
0.025 |
8 |
20 |
|
H |
42 |
13 |
8628 |
◊ |
R |
x,y-1,z |
1_545 |
42 |
12 |
9178 |
383.0 |
-0.2 |
0.636 |
5 |
2 |
0 |
0.022 |
21 |
|
O |
41 |
13 |
9127 |
◊ |
E |
x,y,z |
1_555 |
42 |
14 |
8678 |
373.5 |
-0.6 |
0.615 |
7 |
4 |
0 |
0.022 |
Average: |
378.2 |
-0.4 |
0.625 |
6 |
3 |
0 |
0.022 |
9 |
22 |
|
E |
32 |
8 |
8678 |
◊ |
J |
x,y,z |
1_555 |
26 |
9 |
8411 |
282.1 |
-1.4 |
0.464 |
0 |
0 |
0 |
0.000 |
10 |
23 |
|
O |
39 |
10 |
9127 |
◊ |
M |
x,y,z |
1_555 |
31 |
8 |
8488 |
278.3 |
-3.1 |
0.264 |
1 |
0 |
0 |
0.035 |
24 |
|
C |
38 |
9 |
9222 |
◊ |
A |
x,y,z |
1_555 |
33 |
10 |
8389 |
277.4 |
-3.1 |
0.253 |
3 |
0 |
0 |
0.035 |
25 |
|
R |
39 |
9 |
9178 |
◊ |
P |
x,y,z |
1_555 |
29 |
8 |
8496 |
275.8 |
-2.8 |
0.269 |
1 |
0 |
0 |
0.035 |
26 |
|
L |
36 |
9 |
9171 |
◊ |
J |
x,y,z |
1_555 |
33 |
10 |
8411 |
269.8 |
-3.1 |
0.255 |
3 |
0 |
0 |
0.035 |
27 |
|
F |
38 |
9 |
9043 |
◊ |
D |
x,y,z |
1_555 |
29 |
8 |
8473 |
258.6 |
-3.1 |
0.231 |
2 |
0 |
0 |
0.035 |
28 |
|
I |
38 |
9 |
9009 |
◊ |
G |
x,y,z |
1_555 |
26 |
7 |
8481 |
231.3 |
-2.9 |
0.221 |
2 |
0 |
0 |
0.035 |
Average: |
265.2 |
-3.0 |
0.249 |
2 |
0 |
0 |
0.035 |
11 |
29 |
|
G |
15 |
4 |
8481 |
◊ |
A |
x,y,z |
1_555 |
14 |
4 |
8389 |
143.0 |
2.5 |
0.843 |
0 |
4 |
0 |
0.000 |
12 |
30 |
|
E |
16 |
5 |
8678 |
◊ |
P |
x,y,z |
1_555 |
19 |
5 |
8496 |
133.2 |
0.6 |
0.663 |
0 |
0 |
0 |
0.000 |
31 |
|
H |
16 |
5 |
8628 |
◊ |
M |
x,y-1,z |
1_545 |
15 |
5 |
8488 |
130.8 |
0.9 |
0.690 |
1 |
0 |
0 |
0.000 |
Average: |
132.0 |
0.8 |
0.676 |
1 |
0 |
0 |
0.000 |
13 |
32 |
|
K |
8 |
2 |
8590 |
◊ |
D |
x,y,z |
1_555 |
12 |
5 |
8473 |
86.2 |
2.0 |
0.832 |
2 |
1 |
0 |
0.000 |
14 |
33 |
|
[SO4]B:201 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
22 |
10 |
9222 |
81.1 |
-10.1 |
0.749 |
2 |
0 |
0 |
0.087 |
15 |
34 |
|
[SO4]G:202 |
5 |
1 |
183 |
f |
G |
x,y,z |
1_555 |
10 |
5 |
8481 |
80.9 |
-12.0 |
0.674 |
3 |
0 |
0 |
0.201 |
16 |
35 |
|
[SO4]A:201 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
8389 |
80.8 |
-12.2 |
0.629 |
4 |
0 |
0 |
0.216 |
17 |
36 |
|
[SO4]K:202 |
5 |
1 |
184 |
f |
L |
x,y,z |
1_555 |
23 |
10 |
9171 |
80.2 |
-10.1 |
0.716 |
1 |
0 |
0 |
0.084 |
18 |
37 |
|
[SO4]H:202 |
5 |
1 |
183 |
f |
I |
x,y,z |
1_555 |
21 |
9 |
9009 |
79.8 |
-9.8 |
0.724 |
2 |
0 |
0 |
0.168 |
19 |
38 |
|
[SO4]E:203 |
5 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
20 |
10 |
9043 |
79.8 |
-9.7 |
0.732 |
2 |
0 |
0 |
0.143 |
20 |
39 |
|
[SO4]N:201 |
5 |
1 |
185 |
f |
O |
x,y,z |
1_555 |
22 |
10 |
9127 |
79.6 |
-10.0 |
0.762 |
1 |
0 |
0 |
0.089 |
21 |
40 |
|
[SO4]Q:202 |
5 |
1 |
183 |
f |
R |
x,y,z |
1_555 |
23 |
10 |
9178 |
79.6 |
-10.0 |
0.758 |
1 |
0 |
0 |
0.199 |
22 |
41 |
|
[SO4]J:201 |
5 |
1 |
184 |
f |
J |
x,y,z |
1_555 |
12 |
4 |
8411 |
78.5 |
-12.0 |
0.624 |
4 |
0 |
0 |
0.213 |
23 |
42 |
|
[SO4]O:403 |
5 |
1 |
185 |
f |
O |
x,y,z |
1_555 |
8 |
3 |
9127 |
78.3 |
-10.2 |
0.916 |
2 |
0 |
0 |
0.095 |
24 |
43 |
|
[SO4]R:402 |
5 |
1 |
182 |
f |
R |
x,y,z |
1_555 |
10 |
4 |
9178 |
78.0 |
-9.0 |
0.957 |
2 |
0 |
0 |
0.188 |
25 |
44 |
|
[SO4]D:201 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
8473 |
77.7 |
-11.5 |
0.669 |
3 |
0 |
0 |
0.168 |
26 |
45 |
|
[SO4]E:201 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
10 |
3 |
8678 |
70.8 |
-7.5 |
0.952 |
3 |
0 |
0 |
0.119 |
27 |
46 |
|
I |
10 |
4 |
9009 |
◊ |
F |
x,y-1,z |
1_545 |
10 |
4 |
9043 |
70.1 |
0.4 |
0.675 |
0 |
0 |
0 |
0.000 |
28 |
47 |
|
[SO4]A:202 |
5 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
8389 |
68.1 |
-8.6 |
0.853 |
1 |
0 |
0 |
0.140 |
29 |
48 |
|
[CL]H:201 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
13 |
6 |
8628 |
67.9 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.148 |
49 |
|
[CL]E:202 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
12 |
6 |
8678 |
66.1 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.148 |
Average: |
67.0 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.148 |
30 |
50 |
|
[SO4]Q:201 |
4 |
1 |
183 |
f |
Q |
x,y,z |
1_555 |
9 |
3 |
8436 |
63.9 |
-8.7 |
0.750 |
2 |
0 |
0 |
0.194 |
31 |
51 |
|
[NH4]D:202 |
1 |
1 |
117 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
8473 |
57.9 |
1.1 |
0.825 |
0 |
0 |
0 |
0.000 |
32 |
52 |
|
[NA]C:402 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
17 |
7 |
9222 |
55.3 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.142 |
53 |
|
[NA]I:402 |
1 |
1 |
125 |
f |
I |
x,y,z |
1_555 |
16 |
8 |
9009 |
54.5 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.142 |
54 |
|
[NA]R:404 |
1 |
1 |
125 |
f |
R |
x,y,z |
1_555 |
14 |
7 |
9178 |
54.1 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.142 |
55 |
|
[NA]F:402 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
15 |
8 |
9043 |
54.1 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.142 |
56 |
|
[NA]L:402 |
1 |
1 |
125 |
f |
L |
x,y,z |
1_555 |
16 |
7 |
9171 |
53.8 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.142 |
57 |
|
[NA]O:402 |
1 |
1 |
125 |
f |
O |
x,y,z |
1_555 |
16 |
7 |
9127 |
53.7 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.142 |
Average: |
54.3 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.142 |
33 |
58 |
|
[SO4]N:201 |
4 |
1 |
185 |
◊ |
N |
x,y,z |
1_555 |
8 |
4 |
8570 |
53.5 |
-4.8 |
0.920 |
3 |
0 |
0 |
0.052 |
34 |
59 |
|
[SO4]E:203 |
5 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
9 |
5 |
8678 |
52.5 |
-5.0 |
0.874 |
0 |
0 |
0 |
0.083 |
60 |
|
[SO4]H:202 |
5 |
1 |
183 |
◊ |
H |
x,y,z |
1_555 |
9 |
5 |
8628 |
51.3 |
-4.8 |
0.886 |
1 |
0 |
0 |
0.083 |
Average: |
51.9 |
-4.9 |
0.880 |
1 |
0 |
0 |
0.083 |
35 |
61 |
|
[SO4]Q:202 |
5 |
1 |
183 |
◊ |
Q |
x,y,z |
1_555 |
8 |
4 |
8436 |
52.2 |
-4.4 |
0.936 |
2 |
0 |
0 |
0.047 |
36 |
62 |
|
[SO4]K:202 |
5 |
1 |
184 |
◊ |
K |
x,y,z |
1_555 |
7 |
4 |
8590 |
50.8 |
-4.6 |
0.935 |
1 |
0 |
0 |
0.045 |
63 |
|
[SO4]B:201 |
5 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
8603 |
50.8 |
-4.7 |
0.921 |
2 |
0 |
0 |
0.045 |
Average: |
50.8 |
-4.7 |
0.928 |
2 |
0 |
0 |
0.045 |
37 |
64 |
|
[CO]O:401 |
1 |
1 |
125 |
f |
O |
x,y,z |
1_555 |
10 |
6 |
9127 |
49.8 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.156 |
65 |
|
[CO]R:401 |
1 |
1 |
125 |
f |
R |
x,y,z |
1_555 |
10 |
6 |
9178 |
49.6 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.156 |
66 |
|
[CO]I:401 |
1 |
1 |
125 |
f |
I |
x,y,z |
1_555 |
11 |
7 |
9009 |
49.0 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.156 |
67 |
|
[CO]F:401 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
11 |
7 |
9043 |
48.7 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.156 |
68 |
|
[CO]C:401 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
9 |
6 |
9222 |
48.5 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.156 |
69 |
|
[CO]L:401 |
1 |
1 |
125 |
f |
L |
x,y,z |
1_555 |
10 |
6 |
9171 |
48.0 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.156 |
Average: |
48.9 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.156 |
38 |
70 |
|
[CL]M:201 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
8 |
4 |
8570 |
45.7 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.100 |
39 |
71 |
|
[CL]L:403 |
1 |
1 |
125 |
f |
L |
x,y,z |
1_555 |
5 |
3 |
9171 |
45.5 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.040 |
72 |
|
[CL]G:201 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
9222 |
43.8 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.040 |
Average: |
44.6 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.040 |
40 |
73 |
|
[CL]M:201 |
1 |
1 |
125 |
◊ |
M |
x,y,z |
1_555 |
6 |
3 |
8488 |
43.6 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.093 |
41 |
74 |
|
[CL]J:202 |
1 |
1 |
125 |
f |
J |
x,y,z |
1_555 |
6 |
2 |
8411 |
43.2 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.079 |
42 |
75 |
|
[CL]K:201 |
1 |
1 |
125 |
f |
K |
x,y,z |
1_555 |
4 |
2 |
8590 |
41.6 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.100 |
43 |
76 |
|
A |
4 |
1 |
8389 |
◊ |
Q |
x,y-1,z |
1_545 |
5 |
2 |
8436 |
40.1 |
0.8 |
0.785 |
1 |
0 |
0 |
0.000 |
44 |
77 |
|
[CL]G:201 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
7 |
3 |
8481 |
39.4 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.000 |
45 |
78 |
|
[CL]C:403 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
2 |
2 |
9222 |
32.4 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.030 |
79 |
|
[CL]C:403 |
1 |
1 |
125 |
◊ |
O |
x,y,z |
1_555 |
3 |
1 |
9127 |
26.2 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.030 |
80 |
|
[CL]R:403 |
1 |
1 |
125 |
◊ |
R |
x,y,z |
1_555 |
2 |
1 |
9178 |
24.5 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.030 |
Average: |
27.7 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.030 |
46 |
81 |
|
[NH4]D:202 |
1 |
1 |
117 |
f |
[SO4]D:201 |
x,y,z |
1_555 |
3 |
1 |
184 |
31.6 |
-2.9 |
0.996 |
0 |
0 |
0 |
0.038 |
47 |
82 |
|
C |
4 |
1 |
9222 |
◊ |
K |
x,y,z |
1_555 |
4 |
2 |
8590 |
31.3 |
0.2 |
0.699 |
0 |
0 |
0 |
0.000 |
83 |
|
B |
3 |
2 |
8603 |
◊ |
L |
x-1,y,z |
1_455 |
4 |
1 |
9171 |
25.3 |
0.3 |
0.726 |
0 |
0 |
0 |
0.000 |
Average: |
28.3 |
0.2 |
0.713 |
0 |
0 |
0 |
0.000 |
48 |
84 |
|
[NA]I:402 |
1 |
1 |
125 |
f |
[SO4]H:202 |
x,y,z |
1_555 |
4 |
1 |
183 |
28.3 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.114 |
85 |
|
[NA]F:402 |
1 |
1 |
125 |
f |
[SO4]E:203 |
x,y,z |
1_555 |
4 |
1 |
184 |
28.1 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.114 |
86 |
|
[NA]L:402 |
1 |
1 |
125 |
f |
[SO4]K:202 |
x,y,z |
1_555 |
4 |
1 |
184 |
27.4 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.114 |
87 |
|
[NA]C:402 |
1 |
1 |
125 |
f |
[SO4]B:201 |
x,y,z |
1_555 |
4 |
1 |
185 |
27.4 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.114 |
88 |
|
[NA]R:404 |
1 |
1 |
125 |
f |
[SO4]Q:202 |
x,y,z |
1_555 |
3 |
1 |
183 |
27.4 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.114 |
Average: |
27.7 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.114 |
49 |
89 |
|
[NA]O:402 |
1 |
1 |
125 |
f |
[SO4]N:201 |
x,y,z |
1_555 |
4 |
1 |
185 |
28.3 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.051 |
50 |
90 |
|
[CO]I:401 |
1 |
1 |
125 |
f |
[SO4]H:202 |
x,y,z |
1_555 |
4 |
1 |
183 |
25.9 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.086 |
91 |
|
[CO]F:401 |
1 |
1 |
125 |
f |
[SO4]E:203 |
x,y,z |
1_555 |
4 |
1 |
184 |
25.7 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.086 |
Average: |
25.8 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.086 |
51 |
92 |
|
K |
4 |
2 |
8590 |
◊ |
E |
x,y,z |
1_555 |
4 |
2 |
8678 |
24.0 |
1.2 |
0.861 |
0 |
0 |
0 |
0.000 |
52 |
93 |
|
[CO]L:401 |
1 |
1 |
125 |
f |
[SO4]K:202 |
x,y,z |
1_555 |
4 |
1 |
184 |
23.9 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.091 |
94 |
|
[CO]C:401 |
1 |
1 |
125 |
f |
[SO4]B:201 |
x,y,z |
1_555 |
4 |
1 |
185 |
23.3 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.091 |
95 |
|
[CO]R:401 |
1 |
1 |
125 |
f |
[SO4]Q:202 |
x,y,z |
1_555 |
4 |
1 |
183 |
23.0 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.091 |
Average: |
23.4 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.091 |
53 |
96 |
|
[CO]O:401 |
1 |
1 |
125 |
f |
[SO4]N:201 |
x,y,z |
1_555 |
4 |
1 |
185 |
23.3 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.042 |
54 |
97 |
|
[NA]L:402 |
1 |
1 |
125 |
f |
[CO]L:401 |
x,y,z |
1_555 |
1 |
1 |
125 |
22.6 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.036 |
55 |
98 |
|
[NA]C:402 |
1 |
1 |
125 |
f |
[CO]C:401 |
x,y,z |
1_555 |
1 |
1 |
125 |
21.6 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.034 |
56 |
99 |
|
[NA]I:402 |
1 |
1 |
125 |
f |
[CO]I:401 |
x,y,z |
1_555 |
1 |
1 |
125 |
21.6 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.068 |
57 |
100 |
|
[NA]F:402 |
1 |
1 |
125 |
f |
[CO]F:401 |
x,y,z |
1_555 |
1 |
1 |
125 |
21.5 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.058 |
58 |
101 |
|
[NA]R:404 |
1 |
1 |
125 |
f |
[CO]R:401 |
x,y,z |
1_555 |
1 |
1 |
125 |
20.9 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.080 |
59 |
102 |
|
[NA]O:402 |
1 |
1 |
125 |
f |
[CO]O:401 |
x,y,z |
1_555 |
1 |
1 |
125 |
20.4 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.035 |
60 |
103 |
|
[CL]H:201 |
1 |
1 |
125 |
◊ |
I |
x,y,z |
1_555 |
3 |
1 |
9009 |
18.8 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.025 |
104 |
|
[CL]E:202 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
9043 |
16.8 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.025 |
Average: |
17.8 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.025 |
61 |
105 |
|
[SO4]E:201 |
2 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
5 |
1 |
9043 |
18.7 |
-2.4 |
0.744 |
0 |
0 |
0 |
0.032 |
62 |
106 |
|
B |
3 |
2 |
8603 |
◊ |
G |
x,y,z |
1_555 |
2 |
2 |
8481 |
17.0 |
0.3 |
0.706 |
0 |
0 |
0 |
0.000 |
107 |
|
H |
3 |
2 |
8628 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
8389 |
12.5 |
0.0 |
0.609 |
0 |
0 |
0 |
0.000 |
Average: |
14.7 |
0.2 |
0.658 |
0 |
0 |
0 |
0.000 |
63 |
108 |
|
[NA]O:402 |
1 |
1 |
125 |
◊ |
N |
x,y,z |
1_555 |
1 |
1 |
8570 |
5.2 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.003 |
109 |
|
[NA]R:404 |
1 |
1 |
125 |
◊ |
Q |
x,y,z |
1_555 |
1 |
1 |
8436 |
4.4 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.003 |
110 |
|
[NA]C:402 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
8603 |
3.4 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.003 |
111 |
|
[NA]F:402 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
8678 |
3.3 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.003 |
112 |
|
[NA]I:402 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
8628 |
2.9 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.003 |
113 |
|
[NA]L:402 |
1 |
1 |
125 |
◊ |
K |
x,y,z |
1_555 |
1 |
1 |
8590 |
2.6 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.003 |
Average: |
3.6 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.003 |
64 |
114 |
|
[SO4]E:201 |
1 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
8473 |
0.2 |
-0.0 |
0.803 |
0 |
0 |
0 |
0.000 |
|