## |
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 |
|
Q |
215 |
62 |
12909 |
◊ |
P |
x,y,z |
1_555 |
203 |
53 |
12879 |
2115.0 |
-17.9 |
0.317 |
32 |
12 |
0 |
1.000 |
2 |
|
S |
216 |
59 |
12846 |
◊ |
R |
x,y,z |
1_555 |
206 |
52 |
12921 |
2112.1 |
-17.6 |
0.327 |
29 |
12 |
0 |
1.000 |
3 |
|
R |
215 |
61 |
12921 |
◊ |
Q |
x,y,z |
1_555 |
198 |
49 |
12909 |
2080.9 |
-19.4 |
0.253 |
29 |
10 |
0 |
1.000 |
4 |
|
T |
220 |
63 |
12840 |
◊ |
S |
x,y,z |
1_555 |
203 |
51 |
12846 |
2071.2 |
-19.6 |
0.265 |
28 |
12 |
0 |
1.000 |
5 |
|
P |
207 |
62 |
12879 |
◊ |
O |
x,y,z |
1_555 |
204 |
51 |
12868 |
2053.2 |
-19.4 |
0.266 |
27 |
10 |
0 |
1.000 |
6 |
|
U |
195 |
50 |
12796 |
◊ |
O |
x,y,z |
1_555 |
211 |
60 |
12868 |
2046.2 |
-16.8 |
0.341 |
31 |
13 |
0 |
1.000 |
7 |
|
U |
206 |
58 |
12796 |
◊ |
T |
x,y,z |
1_555 |
200 |
50 |
12840 |
2028.7 |
-20.3 |
0.207 |
29 |
12 |
0 |
1.000 |
Average: |
2072.5 |
-18.7 |
0.282 |
29 |
12 |
0 |
1.000 |
2 |
8 |
|
F |
134 |
33 |
12176 |
◊ |
E |
x,y,z |
1_555 |
154 |
42 |
11972 |
1434.1 |
-6.0 |
0.387 |
26 |
3 |
0 |
0.375 |
9 |
|
B |
139 |
33 |
12200 |
◊ |
A |
x,y,z |
1_555 |
161 |
41 |
12239 |
1433.1 |
-5.8 |
0.398 |
26 |
5 |
0 |
0.375 |
10 |
|
C |
139 |
34 |
12116 |
◊ |
B |
x,y,z |
1_555 |
156 |
41 |
12200 |
1426.2 |
-4.3 |
0.510 |
27 |
3 |
0 |
0.375 |
11 |
|
D |
137 |
33 |
12096 |
◊ |
C |
x,y,z |
1_555 |
163 |
41 |
12116 |
1424.2 |
-5.6 |
0.461 |
27 |
3 |
0 |
0.375 |
12 |
|
G |
136 |
32 |
12100 |
◊ |
F |
x,y,z |
1_555 |
160 |
41 |
12176 |
1424.1 |
-5.9 |
0.450 |
27 |
3 |
0 |
0.375 |
13 |
|
E |
139 |
35 |
11972 |
◊ |
D |
x,y,z |
1_555 |
155 |
42 |
12096 |
1393.5 |
-3.8 |
0.505 |
25 |
4 |
0 |
0.375 |
14 |
|
G |
154 |
41 |
12100 |
◊ |
A |
x,y,z |
1_555 |
134 |
35 |
12239 |
1382.4 |
-3.9 |
0.517 |
25 |
3 |
0 |
0.375 |
Average: |
1416.8 |
-5.0 |
0.461 |
26 |
3 |
0 |
0.375 |
3 |
15 |
|
J |
77 |
25 |
10005 |
◊ |
I |
x,y,z |
1_555 |
68 |
20 |
10071 |
722.1 |
-5.8 |
0.324 |
12 |
5 |
0 |
0.288 |
16 |
|
I |
76 |
24 |
10071 |
◊ |
H |
x,y,z |
1_555 |
65 |
20 |
10175 |
716.6 |
-4.6 |
0.407 |
11 |
5 |
0 |
0.288 |
17 |
|
N |
67 |
21 |
10010 |
◊ |
H |
x,y,z |
1_555 |
69 |
24 |
10175 |
693.1 |
-4.4 |
0.435 |
12 |
5 |
0 |
0.288 |
18 |
|
N |
73 |
24 |
10010 |
◊ |
M |
x,y,z |
1_555 |
74 |
20 |
9958 |
686.1 |
-4.8 |
0.486 |
9 |
4 |
0 |
0.288 |
19 |
|
M |
74 |
22 |
9958 |
◊ |
L |
x,y,z |
1_555 |
66 |
20 |
10111 |
680.0 |
-4.4 |
0.470 |
11 |
5 |
0 |
0.288 |
20 |
|
K |
69 |
22 |
10121 |
◊ |
J |
x,y,z |
1_555 |
68 |
20 |
10005 |
674.2 |
-3.5 |
0.544 |
10 |
5 |
0 |
0.288 |
21 |
|
L |
69 |
22 |
10111 |
◊ |
K |
x,y,z |
1_555 |
69 |
21 |
10121 |
673.8 |
-4.1 |
0.519 |
10 |
5 |
0 |
0.288 |
Average: |
692.3 |
-4.5 |
0.455 |
11 |
5 |
0 |
0.288 |
4 |
22 |
|
L |
69 |
18 |
10111 |
◊ |
H |
-x+1,y,-z+1 |
2_656 |
69 |
19 |
10175 |
623.5 |
-1.7 |
0.690 |
12 |
0 |
0 |
0.098 |
23 |
|
N |
69 |
19 |
10010 |
◊ |
M |
-x+1,y,-z+1 |
2_656 |
70 |
19 |
9958 |
615.7 |
-1.6 |
0.714 |
12 |
0 |
0 |
0.098 |
24 |
|
J |
66 |
17 |
10005 |
◊ |
J |
-x+1,y,-z+1 |
2_656 |
66 |
17 |
10005 |
602.9 |
-1.1 |
0.705 |
12 |
0 |
0 |
0.098 |
25 |
|
K |
67 |
18 |
10121 |
◊ |
I |
-x+1,y,-z+1 |
2_656 |
67 |
17 |
10071 |
601.7 |
-1.3 |
0.711 |
12 |
0 |
0 |
0.098 |
Average: |
610.9 |
-1.4 |
0.705 |
12 |
0 |
0 |
0.098 |
5 |
26 |
|
K |
70 |
15 |
10121 |
◊ |
J |
-x+1,y,-z+1 |
2_656 |
71 |
15 |
10005 |
590.9 |
-3.5 |
0.557 |
12 |
4 |
0 |
0.130 |
27 |
|
M |
67 |
15 |
9958 |
◊ |
H |
-x+1,y,-z+1 |
2_656 |
67 |
15 |
10175 |
580.7 |
-4.1 |
0.487 |
9 |
4 |
0 |
0.130 |
28 |
|
N |
67 |
15 |
10010 |
◊ |
N |
-x+1,y,-z+1 |
2_656 |
65 |
15 |
10010 |
580.2 |
-4.2 |
0.495 |
12 |
4 |
0 |
0.130 |
29 |
|
L |
69 |
14 |
10111 |
◊ |
I |
-x+1,y,-z+1 |
2_656 |
66 |
15 |
10071 |
567.0 |
-4.6 |
0.470 |
7 |
4 |
0 |
0.130 |
Average: |
579.7 |
-4.1 |
0.502 |
10 |
4 |
0 |
0.130 |
6 |
30 |
|
J |
49 |
16 |
10005 |
◊ |
C |
x,y,z |
1_555 |
45 |
15 |
12116 |
486.1 |
-1.8 |
0.558 |
6 |
4 |
0 |
0.113 |
31 |
|
M |
48 |
13 |
9958 |
◊ |
F |
x,y,z |
1_555 |
46 |
14 |
12176 |
451.3 |
-2.8 |
0.458 |
6 |
3 |
0 |
0.113 |
32 |
|
N |
46 |
13 |
10010 |
◊ |
G |
x,y,z |
1_555 |
47 |
14 |
12100 |
447.1 |
-2.5 |
0.503 |
6 |
3 |
0 |
0.113 |
33 |
|
I |
45 |
12 |
10071 |
◊ |
B |
x,y,z |
1_555 |
44 |
14 |
12200 |
446.4 |
-2.2 |
0.498 |
6 |
3 |
0 |
0.113 |
34 |
|
H |
46 |
13 |
10175 |
◊ |
A |
x,y,z |
1_555 |
41 |
14 |
12239 |
444.4 |
-2.7 |
0.418 |
6 |
3 |
0 |
0.113 |
35 |
|
L |
45 |
13 |
10111 |
◊ |
E |
x,y,z |
1_555 |
44 |
14 |
11972 |
435.8 |
-2.9 |
0.416 |
6 |
3 |
0 |
0.113 |
36 |
|
K |
45 |
13 |
10121 |
◊ |
D |
x,y,z |
1_555 |
43 |
14 |
12096 |
435.6 |
-2.4 |
0.495 |
6 |
3 |
0 |
0.113 |
Average: |
449.5 |
-2.5 |
0.478 |
6 |
3 |
0 |
0.113 |
7 |
37 |
|
H |
41 |
10 |
10175 |
◊ |
B |
x,y,z |
1_555 |
52 |
18 |
12200 |
447.3 |
-0.8 |
0.604 |
6 |
5 |
0 |
0.120 |
38 |
|
K |
40 |
10 |
10121 |
◊ |
E |
x,y,z |
1_555 |
51 |
14 |
11972 |
445.1 |
-1.2 |
0.577 |
8 |
5 |
0 |
0.120 |
39 |
|
M |
43 |
10 |
9958 |
◊ |
G |
x,y,z |
1_555 |
55 |
16 |
12100 |
438.0 |
-2.7 |
0.477 |
6 |
6 |
0 |
0.120 |
40 |
|
I |
42 |
10 |
10071 |
◊ |
C |
x,y,z |
1_555 |
57 |
16 |
12116 |
435.0 |
-1.4 |
0.573 |
8 |
5 |
0 |
0.120 |
41 |
|
L |
41 |
10 |
10111 |
◊ |
F |
x,y,z |
1_555 |
50 |
17 |
12176 |
434.4 |
-1.5 |
0.562 |
5 |
6 |
0 |
0.120 |
42 |
|
J |
41 |
10 |
10005 |
◊ |
D |
x,y,z |
1_555 |
48 |
14 |
12096 |
433.7 |
-1.6 |
0.540 |
7 |
6 |
0 |
0.120 |
43 |
|
N |
39 |
10 |
10010 |
◊ |
A |
x,y,z |
1_555 |
53 |
16 |
12239 |
428.6 |
-1.7 |
0.522 |
6 |
4 |
0 |
0.120 |
Average: |
437.4 |
-1.6 |
0.551 |
7 |
5 |
0 |
0.120 |
8 |
44 |
|
O |
44 |
11 |
12868 |
◊ |
E |
x,y,z |
1_555 |
52 |
21 |
11972 |
438.1 |
-1.3 |
0.498 |
3 |
2 |
0 |
0.046 |
45 |
|
T |
45 |
11 |
12840 |
◊ |
C |
x,y,z |
1_555 |
50 |
18 |
12116 |
427.0 |
-1.0 |
0.594 |
4 |
3 |
0 |
0.046 |
46 |
|
P |
43 |
11 |
12879 |
◊ |
F |
x,y,z |
1_555 |
51 |
19 |
12176 |
426.8 |
-2.7 |
0.351 |
4 |
2 |
0 |
0.046 |
47 |
|
R |
38 |
11 |
12921 |
◊ |
A |
x,y,z |
1_555 |
50 |
18 |
12239 |
412.6 |
-1.9 |
0.402 |
5 |
3 |
0 |
0.046 |
48 |
|
Q |
40 |
11 |
12909 |
◊ |
G |
x,y,z |
1_555 |
54 |
19 |
12100 |
412.5 |
-2.2 |
0.415 |
4 |
4 |
0 |
0.046 |
49 |
|
S |
39 |
11 |
12846 |
◊ |
B |
x,y,z |
1_555 |
50 |
18 |
12200 |
410.8 |
-2.1 |
0.449 |
4 |
4 |
0 |
0.046 |
50 |
|
U |
44 |
12 |
12796 |
◊ |
D |
x,y,z |
1_555 |
49 |
19 |
12096 |
408.9 |
-1.7 |
0.488 |
5 |
2 |
0 |
0.046 |
Average: |
419.5 |
-1.8 |
0.457 |
4 |
3 |
0 |
0.046 |
9 |
51 |
|
O |
35 |
7 |
12868 |
◊ |
F |
x,y,z |
1_555 |
41 |
15 |
12176 |
361.7 |
-1.3 |
0.546 |
6 |
0 |
0 |
0.052 |
52 |
|
P |
34 |
7 |
12879 |
◊ |
G |
x,y,z |
1_555 |
38 |
14 |
12100 |
320.6 |
-0.8 |
0.562 |
7 |
1 |
0 |
0.052 |
53 |
|
S |
23 |
6 |
12846 |
◊ |
C |
x,y,z |
1_555 |
43 |
14 |
12116 |
302.7 |
-1.7 |
0.459 |
7 |
1 |
0 |
0.052 |
54 |
|
R |
24 |
5 |
12921 |
◊ |
B |
x,y,z |
1_555 |
37 |
15 |
12200 |
282.8 |
-2.5 |
0.381 |
6 |
0 |
0 |
0.052 |
55 |
|
U |
21 |
5 |
12796 |
◊ |
E |
x,y,z |
1_555 |
35 |
12 |
11972 |
280.3 |
-2.4 |
0.353 |
5 |
0 |
0 |
0.052 |
56 |
|
T |
23 |
6 |
12840 |
◊ |
D |
x,y,z |
1_555 |
32 |
12 |
12096 |
277.8 |
-2.5 |
0.346 |
6 |
1 |
0 |
0.052 |
57 |
|
Q |
21 |
4 |
12909 |
◊ |
A |
x,y,z |
1_555 |
36 |
14 |
12239 |
261.9 |
-2.2 |
0.384 |
5 |
0 |
0 |
0.052 |
Average: |
298.3 |
-1.9 |
0.433 |
6 |
0 |
0 |
0.052 |
10 |
58 |
|
E |
30 |
9 |
11972 |
◊ |
M |
-x+1/2,y-1/2,-z+1 |
4_546 |
27 |
9 |
9958 |
284.5 |
1.2 |
0.722 |
3 |
3 |
0 |
0.000 |
11 |
59 |
|
T |
23 |
6 |
12840 |
◊ |
S |
-x+1/2,y-1/2,-z |
4_545 |
22 |
6 |
12846 |
169.8 |
-1.0 |
0.536 |
1 |
0 |
0 |
0.000 |
60 |
|
U |
22 |
6 |
12796 |
◊ |
R |
-x+1/2,y-1/2,-z |
4_545 |
19 |
5 |
12921 |
168.3 |
-0.6 |
0.575 |
0 |
0 |
0 |
0.000 |
Average: |
169.1 |
-0.8 |
0.555 |
1 |
0 |
0 |
0.000 |
12 |
61 |
|
[GOL]I:2005 |
6 |
1 |
220 |
f |
I |
x,y,z |
1_555 |
15 |
5 |
10071 |
121.4 |
-0.5 |
0.492 |
2 |
0 |
0 |
0.028 |
62 |
|
[GOL]K:2007 |
6 |
1 |
219 |
f |
K |
x,y,z |
1_555 |
16 |
5 |
10121 |
120.3 |
0.2 |
0.633 |
2 |
0 |
0 |
0.028 |
63 |
|
[GOL]N:2003 |
6 |
1 |
218 |
f |
N |
x,y,z |
1_555 |
15 |
5 |
10010 |
119.6 |
-0.6 |
0.521 |
2 |
0 |
0 |
0.028 |
64 |
|
[GOL]H:2004 |
6 |
1 |
217 |
f |
H |
x,y,z |
1_555 |
15 |
5 |
10175 |
119.0 |
-0.4 |
0.523 |
2 |
0 |
0 |
0.028 |
65 |
|
[GOL]M:2002 |
6 |
1 |
217 |
f |
M |
x,y,z |
1_555 |
15 |
5 |
9958 |
119.0 |
-0.3 |
0.540 |
2 |
0 |
0 |
0.028 |
66 |
|
[GOL]J:2006 |
6 |
1 |
218 |
f |
J |
x,y,z |
1_555 |
15 |
5 |
10005 |
118.6 |
0.1 |
0.621 |
2 |
0 |
0 |
0.028 |
Average: |
119.7 |
-0.3 |
0.555 |
2 |
0 |
0 |
0.028 |
13 |
67 |
|
[GOL]L:2001 |
6 |
1 |
217 |
f |
L |
x,y,z |
1_555 |
15 |
5 |
10111 |
120.4 |
-0.4 |
0.534 |
2 |
0 |
0 |
0.024 |
14 |
68 |
|
U |
13 |
5 |
12796 |
◊ |
S |
-x+1/2,y-1/2,-z |
4_545 |
14 |
5 |
12846 |
112.7 |
1.0 |
0.780 |
2 |
0 |
0 |
0.000 |
15 |
69 |
|
[SO4]L:3014 |
5 |
1 |
186 |
f |
L |
x,y,z |
1_555 |
14 |
7 |
10111 |
94.4 |
-14.2 |
0.772 |
4 |
0 |
0 |
0.302 |
70 |
|
[SO4]N:3009 |
5 |
1 |
185 |
f |
N |
x,y,z |
1_555 |
15 |
7 |
10010 |
93.3 |
-14.1 |
0.756 |
4 |
0 |
0 |
0.302 |
71 |
|
[SO4]M:3010 |
5 |
1 |
185 |
f |
M |
x,y,z |
1_555 |
15 |
7 |
9958 |
91.5 |
-13.9 |
0.758 |
4 |
0 |
0 |
0.302 |
Average: |
93.1 |
-14.1 |
0.762 |
4 |
0 |
0 |
0.302 |
16 |
72 |
|
[SO4]J:3012 |
5 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
15 |
7 |
10005 |
93.7 |
-13.9 |
0.761 |
4 |
0 |
0 |
0.299 |
73 |
|
[SO4]I:3011 |
5 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
13 |
6 |
10071 |
91.1 |
-13.8 |
0.726 |
4 |
0 |
0 |
0.299 |
Average: |
92.4 |
-13.8 |
0.743 |
4 |
0 |
0 |
0.299 |
17 |
74 |
|
[SO4]K:3013 |
5 |
1 |
186 |
f |
K |
x,y,z |
1_555 |
16 |
7 |
10121 |
93.0 |
-14.2 |
0.769 |
4 |
0 |
0 |
0.303 |
18 |
75 |
|
[SO4]H:3008 |
5 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
15 |
7 |
10175 |
91.7 |
-13.9 |
0.757 |
4 |
0 |
0 |
0.297 |
19 |
76 |
|
C |
9 |
1 |
12116 |
◊ |
S |
-x+1/2,y-1/2,-z |
4_545 |
13 |
6 |
12846 |
83.3 |
-0.9 |
0.470 |
0 |
0 |
0 |
0.000 |
77 |
|
U |
13 |
6 |
12796 |
◊ |
A |
-x+1/2,y-1/2,-z |
4_545 |
8 |
1 |
12239 |
77.4 |
-0.8 |
0.472 |
0 |
0 |
0 |
0.000 |
Average: |
80.3 |
-0.9 |
0.471 |
0 |
0 |
0 |
0.000 |
20 |
78 |
|
E |
7 |
2 |
11972 |
◊ |
G |
-x+1/2,y-1/2,-z+1 |
4_546 |
10 |
3 |
12100 |
82.7 |
0.3 |
0.662 |
1 |
0 |
0 |
0.000 |
21 |
79 |
|
[SO4]L:3019 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
13 |
4 |
11972 |
81.1 |
-11.5 |
0.548 |
2 |
0 |
0 |
0.234 |
22 |
80 |
|
[SO4]D:3003 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
14 |
5 |
12096 |
80.1 |
-10.9 |
0.779 |
2 |
0 |
0 |
0.225 |
23 |
81 |
|
[SO4]F:3005 |
5 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
14 |
4 |
12176 |
79.0 |
-10.8 |
0.771 |
4 |
0 |
0 |
0.230 |
24 |
82 |
|
[SO4]G:3007 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
12239 |
79.0 |
-10.5 |
0.788 |
1 |
0 |
0 |
0.207 |
25 |
83 |
|
[SO4]M:3020 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
13 |
4 |
12176 |
77.6 |
-10.8 |
0.545 |
2 |
0 |
0 |
0.215 |
26 |
84 |
|
[SO4]G:3006 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
13 |
5 |
12100 |
77.6 |
-10.1 |
0.811 |
2 |
0 |
0 |
0.211 |
27 |
85 |
|
[SO4]H:3015 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
13 |
4 |
12239 |
77.2 |
-11.1 |
0.501 |
2 |
0 |
0 |
0.227 |
28 |
86 |
|
[SO4]J:3017 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
12116 |
76.3 |
-10.8 |
0.526 |
2 |
0 |
0 |
0.222 |
29 |
87 |
|
[SO4]C:3002 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
12116 |
76.2 |
-10.8 |
0.722 |
3 |
0 |
0 |
0.231 |
30 |
88 |
|
[SO4]N:3021 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
13 |
4 |
12100 |
76.0 |
-10.8 |
0.523 |
2 |
0 |
0 |
0.224 |
31 |
89 |
|
[SO4]I:3016 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
12200 |
75.4 |
-10.6 |
0.534 |
2 |
0 |
0 |
0.217 |
32 |
90 |
|
[SO4]B:3001 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
12200 |
75.4 |
-10.7 |
0.709 |
3 |
0 |
0 |
0.226 |
33 |
91 |
|
[SO4]E:3004 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
11 |
4 |
11972 |
75.2 |
-9.7 |
0.856 |
2 |
0 |
0 |
0.200 |
34 |
92 |
|
[SO4]K:3018 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
12096 |
75.2 |
-10.7 |
0.525 |
2 |
0 |
0 |
0.221 |
35 |
93 |
|
K |
6 |
2 |
10121 |
◊ |
F |
-x+1/2,y-1/2,-z+1 |
4_546 |
7 |
3 |
12176 |
60.0 |
1.8 |
0.899 |
2 |
1 |
0 |
0.000 |
36 |
94 |
|
[SO4]M:3020 |
4 |
1 |
186 |
◊ |
M |
x,y,z |
1_555 |
7 |
4 |
9958 |
59.3 |
-6.6 |
0.951 |
2 |
0 |
0 |
0.136 |
37 |
95 |
|
[SO4]I:3016 |
4 |
1 |
184 |
◊ |
I |
x,y,z |
1_555 |
7 |
4 |
10071 |
57.7 |
-6.5 |
0.947 |
2 |
0 |
0 |
0.139 |
38 |
96 |
|
[SO4]N:3021 |
4 |
1 |
185 |
◊ |
N |
x,y,z |
1_555 |
9 |
4 |
10010 |
57.7 |
-6.3 |
0.944 |
2 |
0 |
0 |
0.135 |
39 |
97 |
|
[SO4]H:3015 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
8 |
4 |
10175 |
56.9 |
-6.2 |
0.942 |
2 |
0 |
0 |
0.134 |
40 |
98 |
|
[SO4]K:3018 |
4 |
1 |
184 |
◊ |
K |
x,y,z |
1_555 |
8 |
4 |
10121 |
56.8 |
-6.1 |
0.944 |
2 |
0 |
0 |
0.134 |
41 |
99 |
|
[SO4]L:3019 |
4 |
1 |
185 |
◊ |
L |
x,y,z |
1_555 |
9 |
4 |
10111 |
55.7 |
-6.0 |
0.944 |
2 |
0 |
0 |
0.129 |
42 |
100 |
|
[SO4]J:3017 |
4 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
6 |
3 |
10005 |
54.2 |
-6.3 |
0.950 |
2 |
0 |
0 |
0.136 |
43 |
101 |
|
[SO4]G:3006 |
4 |
1 |
185 |
◊ |
M |
x,y,z |
1_555 |
7 |
3 |
9958 |
49.3 |
-4.8 |
0.916 |
3 |
0 |
0 |
0.118 |
44 |
102 |
|
F |
5 |
1 |
12176 |
◊ |
M |
-x+1/2,y-1/2,-z+1 |
4_546 |
4 |
1 |
9958 |
48.3 |
-0.4 |
0.318 |
0 |
0 |
0 |
0.000 |
45 |
103 |
|
R |
2 |
1 |
12921 |
◊ |
G |
x,y,z |
1_555 |
4 |
2 |
12100 |
47.9 |
-1.3 |
0.109 |
0 |
0 |
0 |
0.014 |
104 |
|
U |
2 |
1 |
12796 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
12116 |
46.5 |
-1.2 |
0.114 |
0 |
0 |
0 |
0.014 |
105 |
|
P |
2 |
1 |
12879 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
11972 |
46.4 |
-1.3 |
0.123 |
0 |
0 |
0 |
0.014 |
106 |
|
S |
2 |
1 |
12846 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
12239 |
45.6 |
-1.2 |
0.118 |
0 |
0 |
0 |
0.014 |
107 |
|
O |
2 |
1 |
12868 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
12096 |
45.6 |
-1.2 |
0.132 |
0 |
0 |
0 |
0.014 |
108 |
|
Q |
2 |
1 |
12909 |
◊ |
F |
x,y,z |
1_555 |
4 |
2 |
12176 |
45.4 |
-1.2 |
0.123 |
0 |
0 |
0 |
0.014 |
109 |
|
T |
2 |
1 |
12840 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
12200 |
45.0 |
-1.2 |
0.120 |
0 |
0 |
0 |
0.014 |
Average: |
46.1 |
-1.2 |
0.120 |
0 |
0 |
0 |
0.014 |
46 |
110 |
|
[SO4]B:3001 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
8 |
3 |
10175 |
46.6 |
-4.8 |
0.893 |
2 |
0 |
0 |
0.008 |
47 |
111 |
|
[SO4]F:3005 |
4 |
1 |
184 |
◊ |
L |
x,y,z |
1_555 |
7 |
3 |
10111 |
45.8 |
-4.2 |
0.922 |
2 |
0 |
0 |
0.008 |
48 |
112 |
|
[SO4]E:3004 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
12096 |
45.4 |
-4.9 |
0.944 |
1 |
0 |
0 |
0.017 |
49 |
113 |
|
[SO4]C:3002 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
12200 |
44.8 |
-4.8 |
0.933 |
2 |
0 |
0 |
0.018 |
50 |
114 |
|
[SO4]G:3007 |
4 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
5 |
2 |
12100 |
44.1 |
-4.6 |
0.938 |
2 |
0 |
0 |
0.017 |
51 |
115 |
|
[SO4]G:3007 |
4 |
1 |
186 |
◊ |
N |
x,y,z |
1_555 |
7 |
3 |
10010 |
43.7 |
-4.9 |
0.825 |
2 |
0 |
0 |
0.011 |
52 |
116 |
|
[SO4]F:3005 |
4 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
11972 |
43.3 |
-4.4 |
0.935 |
1 |
0 |
0 |
0.015 |
53 |
117 |
|
[SO4]C:3002 |
4 |
1 |
186 |
◊ |
I |
x,y,z |
1_555 |
6 |
3 |
10071 |
42.9 |
-4.8 |
0.780 |
1 |
0 |
0 |
0.010 |
54 |
118 |
|
[SO4]B:3001 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
12239 |
42.7 |
-4.5 |
0.928 |
1 |
0 |
0 |
0.015 |
55 |
119 |
|
[SO4]G:3006 |
4 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
5 |
2 |
12176 |
41.6 |
-4.6 |
0.941 |
1 |
0 |
0 |
0.016 |
56 |
120 |
|
[SO4]D:3003 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
12116 |
41.6 |
-4.4 |
0.933 |
1 |
0 |
0 |
0.015 |
57 |
121 |
|
[SO4]D:3003 |
4 |
1 |
184 |
◊ |
J |
x,y,z |
1_555 |
7 |
3 |
10005 |
41.0 |
-4.5 |
0.854 |
0 |
0 |
0 |
0.009 |
58 |
122 |
|
[SO4]E:3004 |
4 |
1 |
186 |
◊ |
K |
x,y,z |
1_555 |
5 |
2 |
10121 |
37.0 |
-4.5 |
0.740 |
1 |
0 |
0 |
0.010 |
59 |
123 |
|
[GOL]K:2007 |
4 |
1 |
219 |
◊ |
L |
x,y,z |
1_555 |
4 |
3 |
10111 |
27.4 |
0.2 |
0.627 |
0 |
0 |
0 |
0.000 |
124 |
|
[GOL]H:2004 |
3 |
1 |
217 |
◊ |
I |
x,y,z |
1_555 |
4 |
3 |
10071 |
21.3 |
0.1 |
0.560 |
0 |
0 |
0 |
0.000 |
125 |
|
[GOL]I:2005 |
3 |
1 |
220 |
◊ |
J |
x,y,z |
1_555 |
4 |
3 |
10005 |
19.8 |
0.2 |
0.570 |
0 |
0 |
0 |
0.000 |
126 |
|
[GOL]N:2003 |
3 |
1 |
218 |
◊ |
H |
x,y,z |
1_555 |
4 |
3 |
10175 |
19.6 |
0.2 |
0.559 |
0 |
0 |
0 |
0.000 |
127 |
|
[GOL]M:2002 |
3 |
1 |
217 |
◊ |
N |
x,y,z |
1_555 |
4 |
3 |
10010 |
18.2 |
0.1 |
0.593 |
0 |
0 |
0 |
0.000 |
Average: |
21.3 |
0.2 |
0.582 |
0 |
0 |
0 |
0.000 |
60 |
128 |
|
E |
8 |
3 |
11972 |
◊ |
F |
-x+1/2,y-1/2,-z+1 |
4_546 |
4 |
2 |
12176 |
27.1 |
0.5 |
0.721 |
0 |
0 |
0 |
0.000 |
61 |
129 |
|
[GOL]J:2006 |
2 |
1 |
218 |
◊ |
K |
x,y,z |
1_555 |
3 |
2 |
10121 |
16.7 |
0.1 |
0.622 |
0 |
0 |
0 |
0.000 |
62 |
130 |
|
[GOL]L:2001 |
3 |
1 |
217 |
◊ |
M |
x,y,z |
1_555 |
4 |
3 |
9958 |
16.0 |
0.1 |
0.546 |
0 |
0 |
0 |
0.000 |
63 |
131 |
|
T |
1 |
1 |
12840 |
◊ |
A |
-x+1/2,y-1/2,-z |
4_545 |
2 |
1 |
12239 |
15.8 |
1.0 |
0.931 |
0 |
0 |
0 |
0.000 |
64 |
132 |
|
O |
2 |
1 |
12868 |
◊ |
B |
-x+1/2,y-1/2,-z |
4_545 |
2 |
2 |
12200 |
9.8 |
-0.0 |
0.556 |
0 |
0 |
0 |
0.000 |
65 |
133 |
|
[GOL]J:2006 |
2 |
1 |
218 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
12096 |
5.4 |
-0.1 |
0.420 |
0 |
0 |
0 |
0.000 |
134 |
|
[GOL]K:2007 |
1 |
1 |
219 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
11972 |
2.6 |
-0.0 |
0.465 |
0 |
0 |
0 |
0.000 |
135 |
|
[GOL]I:2005 |
1 |
1 |
220 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
12116 |
1.1 |
-0.0 |
0.504 |
0 |
0 |
0 |
0.000 |
136 |
|
[GOL]M:2002 |
1 |
1 |
217 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
12100 |
0.8 |
-0.0 |
0.505 |
0 |
0 |
0 |
0.000 |
137 |
|
[GOL]N:2003 |
1 |
1 |
218 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
12239 |
0.7 |
-0.0 |
0.511 |
0 |
0 |
0 |
0.000 |
138 |
|
[GOL]H:2004 |
1 |
1 |
217 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
12200 |
0.5 |
-0.0 |
0.532 |
0 |
0 |
0 |
0.000 |
Average: |
1.8 |
-0.0 |
0.489 |
0 |
0 |
0 |
0.000 |
66 |
139 |
|
L |
2 |
1 |
10111 |
◊ |
G |
-x+1/2,y-1/2,-z+1 |
4_546 |
1 |
1 |
12100 |
1.7 |
-0.0 |
0.542 |
0 |
0 |
0 |
0.000 |
67 |
140 |
|
[GOL]L:2001 |
1 |
1 |
217 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
12176 |
0.1 |
-0.0 |
0.562 |
0 |
0 |
0 |
0.000 |
|