| ## |
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 |
|
C |
216 |
57 |
23797 |
◊ |
B |
x,y,z |
1_555 |
209 |
55 |
24102 |
2118.8 |
-9.4 |
0.452 |
28 |
6 |
0 |
0.116 |
2 |
|
D |
202 |
55 |
23744 |
◊ |
A |
x,y,z |
1_555 |
205 |
55 |
24199 |
2097.1 |
-11.1 |
0.328 |
30 |
4 |
0 |
0.116 |
| Average: |
2107.9 |
-10.3 |
0.390 |
29 |
5 |
0 |
0.116 |
| 2 |
3 |
|
D |
104 |
32 |
23744 |
◊ |
C |
x,y,z |
1_555 |
102 |
31 |
23797 |
926.7 |
2.1 |
0.848 |
14 |
6 |
0 |
0.000 |
4 |
|
B |
96 |
30 |
24102 |
◊ |
A |
x,y,z |
1_555 |
96 |
31 |
24199 |
875.2 |
1.8 |
0.818 |
12 |
1 |
0 |
0.000 |
| Average: |
901.0 |
2.0 |
0.833 |
13 |
4 |
0 |
0.000 |
| 3 |
5 |
|
D |
93 |
27 |
23744 |
◊ |
B |
x,y,z |
1_555 |
80 |
27 |
24102 |
786.3 |
3.3 |
0.852 |
6 |
2 |
0 |
0.000 |
6 |
|
C |
88 |
25 |
23797 |
◊ |
A |
x,y,z |
1_555 |
77 |
25 |
24199 |
754.8 |
1.3 |
0.753 |
5 |
2 |
0 |
0.000 |
| Average: |
770.6 |
2.3 |
0.802 |
6 |
2 |
0 |
0.000 |
| 4 |
7 |
|
[NAP]B:602 |
47 |
1 |
890 |
f |
B |
x,y,z |
1_555 |
88 |
31 |
24102 |
578.6 |
-3.3 |
0.438 |
22 |
0 |
0 |
0.063 |
8 |
|
[NAP]A:601 |
47 |
1 |
892 |
f |
A |
x,y,z |
1_555 |
80 |
30 |
24199 |
575.6 |
-4.2 |
0.347 |
21 |
0 |
0 |
0.063 |
| Average: |
577.1 |
-3.8 |
0.392 |
22 |
0 |
0 |
0.063 |
| 5 |
9 |
|
[NAP]C:603 |
47 |
1 |
888 |
f |
C |
x,y,z |
1_555 |
83 |
30 |
23797 |
572.3 |
-4.1 |
0.436 |
25 |
0 |
0 |
0.071 |
10 |
|
[NAP]D:604 |
47 |
1 |
884 |
f |
D |
x,y,z |
1_555 |
81 |
29 |
23744 |
571.7 |
-4.3 |
0.378 |
25 |
0 |
0 |
0.071 |
| Average: |
572.0 |
-4.2 |
0.407 |
25 |
0 |
0 |
0.071 |
| 6 |
11 |
|
[TMQ]C:613 |
27 |
1 |
574 |
f |
C |
x,y,z |
1_555 |
51 |
22 |
23797 |
398.3 |
1.8 |
0.163 |
4 |
0 |
0 |
0.016 |
12 |
|
[TMQ]B:612 |
27 |
1 |
566 |
f |
B |
x,y,z |
1_555 |
51 |
20 |
24102 |
393.5 |
1.5 |
0.176 |
3 |
0 |
0 |
0.016 |
13 |
|
[TMQ]A:611 |
27 |
1 |
573 |
f |
A |
x,y,z |
1_555 |
52 |
20 |
24199 |
387.7 |
1.0 |
0.125 |
5 |
0 |
0 |
0.016 |
14 |
|
[TMQ]D:614 |
27 |
1 |
567 |
f |
D |
x,y,z |
1_555 |
50 |
17 |
23744 |
386.7 |
0.1 |
0.122 |
5 |
0 |
0 |
0.016 |
| Average: |
391.6 |
1.1 |
0.147 |
4 |
0 |
0 |
0.016 |
| 7 |
15 |
|
D |
43 |
16 |
23744 |
◊ |
A |
-y+1/2,x-1/2,z-1/4 |
3_544 |
39 |
14 |
24199 |
385.1 |
-2.7 |
0.386 |
1 |
0 |
0 |
0.000 |
16 |
|
B |
32 |
12 |
24102 |
◊ |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
39 |
15 |
23797 |
329.7 |
-1.9 |
0.426 |
1 |
0 |
0 |
0.000 |
| Average: |
357.4 |
-2.3 |
0.406 |
1 |
0 |
0 |
0.000 |
| 8 |
17 |
|
D |
34 |
11 |
23744 |
x |
D |
-y+1/2,x-1/2,z-1/4 |
3_544 |
33 |
10 |
23744 |
306.5 |
-0.5 |
0.538 |
3 |
2 |
0 |
0.000 |
18 |
|
C |
33 |
10 |
23797 |
x |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
33 |
11 |
23797 |
273.3 |
-1.4 |
0.484 |
1 |
3 |
0 |
0.000 |
| Average: |
289.9 |
-0.9 |
0.511 |
2 |
3 |
0 |
0.000 |
| 9 |
19 |
|
B |
27 |
10 |
24102 |
◊ |
A |
y,x,-z |
7_555 |
28 |
10 |
24199 |
281.9 |
0.1 |
0.627 |
2 |
2 |
0 |
0.000 |
| 10 |
20 |
|
D |
29 |
10 |
23744 |
◊ |
B |
-y,-x,-z+1/2 |
8_555 |
22 |
9 |
24102 |
217.0 |
0.9 |
0.713 |
0 |
0 |
0 |
0.000 |
| 11 |
21 |
|
B |
21 |
10 |
24102 |
◊ |
A |
-y,-x,-z+1/2 |
8_555 |
20 |
5 |
24199 |
157.7 |
-0.9 |
0.496 |
1 |
0 |
0 |
0.000 |
| 12 |
22 |
|
[EDO]C:910 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
18 |
9 |
23797 |
117.9 |
3.4 |
0.455 |
2 |
0 |
0 |
0.000 |
| 13 |
23 |
|
[EDO]A:902 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
22 |
9 |
24199 |
102.1 |
2.8 |
0.461 |
0 |
0 |
0 |
0.000 |
| 14 |
24 |
|
[SO4]A:813 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
21 |
9 |
24102 |
100.5 |
-14.7 |
0.780 |
1 |
0 |
0 |
0.061 |
| 15 |
25 |
|
[SO4]C:702 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
15 |
7 |
23797 |
96.7 |
-12.0 |
0.799 |
2 |
0 |
0 |
0.052 |
| 16 |
26 |
|
[EDO]C:908 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
15 |
7 |
23797 |
93.0 |
2.0 |
0.246 |
1 |
0 |
0 |
0.000 |
| 17 |
27 |
|
[SO4]C:802 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
23797 |
91.3 |
-11.3 |
0.861 |
3 |
0 |
0 |
0.051 |
| 18 |
28 |
|
[SO4]A:701 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
16 |
7 |
23744 |
90.4 |
-11.2 |
0.789 |
2 |
0 |
0 |
0.056 |
| 19 |
29 |
|
[SO4]C:822 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
23797 |
90.2 |
-12.8 |
0.883 |
5 |
0 |
0 |
0.060 |
| 20 |
30 |
|
[SO4]C:703 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
24102 |
89.8 |
-11.5 |
0.820 |
1 |
0 |
0 |
0.048 |
| 21 |
31 |
|
[SO4]D:801 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
7 |
23744 |
89.4 |
-11.7 |
0.834 |
4 |
0 |
0 |
0.063 |
| 22 |
32 |
|
[SO4]D:704 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
24199 |
87.1 |
-10.5 |
0.812 |
3 |
0 |
0 |
0.055 |
| 23 |
33 |
|
[SO4]B:809 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
24102 |
86.9 |
-12.5 |
0.835 |
4 |
0 |
0 |
0.057 |
| 24 |
34 |
|
[EDO]D:907 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
17 |
6 |
23797 |
84.6 |
2.1 |
0.264 |
2 |
0 |
0 |
0.000 |
| 25 |
35 |
|
[EDO]C:909 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
23797 |
84.6 |
1.9 |
0.223 |
0 |
0 |
0 |
0.000 |
| 26 |
36 |
|
C |
5 |
3 |
23797 |
◊ |
A |
y,x,-z |
7_555 |
8 |
5 |
24199 |
83.5 |
0.1 |
0.555 |
0 |
0 |
0 |
0.000 |
| 27 |
37 |
|
[SO4]D:704 |
5 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
9 |
3 |
23744 |
83.3 |
-9.8 |
0.867 |
4 |
0 |
0 |
0.054 |
| 28 |
38 |
|
[EDO]D:903 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
18 |
7 |
23797 |
82.5 |
2.4 |
0.302 |
2 |
0 |
0 |
0.000 |
| 29 |
39 |
|
[EDO]D:901 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
13 |
5 |
23744 |
82.3 |
2.0 |
0.253 |
3 |
0 |
0 |
0.000 |
| 30 |
40 |
|
[EDO]D:911 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
16 |
7 |
23744 |
81.2 |
2.7 |
0.504 |
0 |
0 |
0 |
0.000 |
| 31 |
41 |
|
[EDO]A:904 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
24199 |
80.0 |
2.6 |
0.415 |
0 |
0 |
0 |
0.000 |
| 32 |
42 |
|
[SO4]C:703 |
5 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
10 |
2 |
23797 |
79.9 |
-9.2 |
0.900 |
5 |
0 |
0 |
0.046 |
| 33 |
43 |
|
[SO4]A:701 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
9 |
2 |
24199 |
79.8 |
-9.1 |
0.883 |
6 |
0 |
0 |
0.055 |
| 34 |
44 |
|
[SO4]C:808 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
23797 |
77.9 |
-11.5 |
0.658 |
2 |
0 |
0 |
0.050 |
| 35 |
45 |
|
[SO4]A:814 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
24199 |
77.8 |
-11.7 |
0.683 |
2 |
0 |
0 |
0.058 |
| 36 |
46 |
|
[SO4]A:805 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
24199 |
77.0 |
-9.0 |
0.965 |
5 |
0 |
0 |
0.052 |
| 37 |
47 |
|
[TMQ]B:612 |
13 |
1 |
566 |
f |
[NAP]B:602 |
x,y,z |
1_555 |
10 |
1 |
890 |
76.9 |
0.2 |
0.258 |
0 |
0 |
0 |
0.000 |
48 |
|
[TMQ]A:611 |
13 |
1 |
573 |
f |
[NAP]A:601 |
x,y,z |
1_555 |
9 |
1 |
892 |
73.3 |
0.3 |
0.242 |
0 |
0 |
0 |
0.000 |
| Average: |
75.1 |
0.2 |
0.250 |
0 |
0 |
0 |
0.000 |
| 38 |
49 |
|
[SO4]C:702 |
5 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
9 |
2 |
24102 |
76.3 |
-8.5 |
0.905 |
4 |
0 |
0 |
0.041 |
| 39 |
50 |
|
[SO4]D:811 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
9 |
4 |
23744 |
76.1 |
-11.5 |
0.636 |
1 |
0 |
0 |
0.056 |
| 40 |
51 |
|
[SO4]C:824 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
23797 |
75.2 |
-12.3 |
0.387 |
2 |
0 |
0 |
0.053 |
| 41 |
52 |
|
[SO4]B:806 |
5 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
24102 |
74.7 |
-12.0 |
0.441 |
2 |
0 |
0 |
0.051 |
| 42 |
53 |
|
[SO4]D:804 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
9 |
6 |
23744 |
73.5 |
-9.3 |
0.875 |
2 |
0 |
0 |
0.047 |
| 43 |
54 |
|
[SO4]C:808 |
5 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
24102 |
72.0 |
-10.1 |
0.697 |
1 |
0 |
0 |
0.042 |
| 44 |
55 |
|
[SO4]C:807 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
23797 |
71.5 |
-8.5 |
0.954 |
4 |
0 |
0 |
0.041 |
| 45 |
56 |
|
[EDO]B:906 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
9 |
6 |
24199 |
70.1 |
2.5 |
0.954 |
0 |
0 |
0 |
0.000 |
| 46 |
57 |
|
[EDO]D:901 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
23797 |
68.9 |
1.1 |
0.137 |
1 |
0 |
0 |
0.000 |
| 47 |
58 |
|
[EDO]D:907 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
8 |
5 |
23744 |
67.6 |
1.0 |
0.153 |
1 |
0 |
0 |
0.000 |
| 48 |
59 |
|
[EDO]A:904 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
24102 |
67.4 |
1.2 |
0.676 |
1 |
0 |
0 |
0.000 |
| 49 |
60 |
|
[SO4]B:818 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
24102 |
65.9 |
-9.5 |
0.741 |
2 |
0 |
0 |
0.042 |
| 50 |
61 |
|
[SO4]B:823 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
9 |
3 |
24102 |
64.0 |
-8.8 |
0.739 |
2 |
0 |
0 |
0.039 |
| 51 |
62 |
|
[SO4]A:815 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
24199 |
63.1 |
-8.8 |
0.688 |
3 |
0 |
0 |
0.047 |
| 52 |
63 |
|
[SO4]D:803 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
8 |
3 |
23744 |
62.2 |
-8.9 |
0.634 |
2 |
0 |
0 |
0.046 |
| 53 |
64 |
|
[SO4]D:819 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
8 |
3 |
23744 |
62.1 |
-7.1 |
0.860 |
2 |
0 |
0 |
0.037 |
| 54 |
65 |
|
[TMQ]C:613 |
13 |
1 |
574 |
f |
[NAP]C:603 |
x,y,z |
1_555 |
9 |
1 |
888 |
61.4 |
0.0 |
0.253 |
0 |
0 |
0 |
0.000 |
66 |
|
[TMQ]D:614 |
13 |
1 |
567 |
f |
[NAP]D:604 |
x,y,z |
1_555 |
6 |
1 |
884 |
58.5 |
-0.0 |
0.247 |
0 |
0 |
0 |
0.000 |
| Average: |
59.9 |
0.0 |
0.250 |
0 |
0 |
0 |
0.000 |
| 55 |
67 |
|
[EDO]C:912 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
11 |
7 |
23744 |
61.3 |
2.7 |
0.324 |
0 |
0 |
0 |
0.000 |
| 56 |
68 |
|
[SO4]A:817 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
24199 |
61.0 |
-6.5 |
0.968 |
5 |
0 |
0 |
0.040 |
| 57 |
69 |
|
[SO4]C:812 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
8 |
2 |
23797 |
59.4 |
-8.2 |
0.708 |
2 |
0 |
0 |
0.036 |
| 58 |
70 |
|
[SO4]B:821 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
5 |
3 |
24102 |
59.2 |
-6.5 |
0.964 |
4 |
0 |
0 |
0.033 |
| 59 |
71 |
|
[EDO]D:905 |
4 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
9 |
3 |
23744 |
58.9 |
1.5 |
0.800 |
3 |
0 |
0 |
0.000 |
| 60 |
72 |
|
[EDO]D:905 |
3 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
8 |
5 |
23797 |
57.8 |
2.9 |
0.334 |
0 |
0 |
0 |
0.000 |
| 61 |
73 |
|
[EDO]B:906 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
24102 |
57.2 |
1.3 |
0.811 |
1 |
0 |
0 |
0.000 |
| 62 |
74 |
|
[EDO]C:912 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
23797 |
57.2 |
1.4 |
0.786 |
2 |
0 |
0 |
0.000 |
| 63 |
75 |
|
[SO4]D:820 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
4 |
2 |
23744 |
57.2 |
-6.0 |
0.967 |
6 |
0 |
0 |
0.040 |
| 64 |
76 |
|
[SO4]C:816 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
4 |
2 |
23797 |
55.2 |
-5.9 |
0.965 |
3 |
0 |
0 |
0.029 |
| 65 |
77 |
|
[EDO]D:911 |
3 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
23797 |
51.6 |
1.8 |
0.301 |
0 |
0 |
0 |
0.000 |
| 66 |
78 |
|
[EDO]D:903 |
4 |
1 |
182 |
◊ |
D |
x,y,z |
1_555 |
10 |
4 |
23744 |
51.3 |
2.0 |
0.302 |
0 |
0 |
0 |
0.000 |
| 67 |
79 |
|
[SO4]D:810 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
5 |
3 |
23744 |
50.5 |
-5.7 |
0.928 |
2 |
0 |
0 |
0.030 |
| 68 |
80 |
|
[SO4]A:813 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
24199 |
49.4 |
-6.0 |
0.842 |
0 |
0 |
0 |
0.000 |
| 69 |
81 |
|
[EDO]A:902 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
24102 |
39.4 |
0.9 |
0.825 |
1 |
0 |
0 |
0.000 |
| 70 |
82 |
|
[SO4]C:816 |
3 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
23744 |
37.7 |
-4.5 |
0.853 |
0 |
0 |
0 |
0.000 |
| 71 |
83 |
|
[EDO]C:908 |
4 |
1 |
183 |
f |
[SO4]C:802 |
x,y,z |
1_555 |
3 |
1 |
184 |
33.0 |
-3.2 |
0.996 |
1 |
0 |
0 |
0.014 |
| 72 |
84 |
|
[EDO]B:906 |
2 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
23797 |
31.4 |
1.4 |
0.655 |
0 |
0 |
0 |
0.000 |
| 73 |
85 |
|
[EDO]D:905 |
2 |
1 |
183 |
◊ |
[EDO]D:903 |
x,y,z |
1_555 |
2 |
1 |
182 |
27.9 |
1.6 |
0.707 |
0 |
0 |
0 |
0.000 |
| 74 |
86 |
|
[SO4]B:818 |
3 |
1 |
183 |
◊ |
C |
-y+1/2,x-1/2,z-1/4 |
3_544 |
4 |
2 |
23797 |
27.8 |
-3.9 |
0.510 |
0 |
0 |
0 |
0.000 |
| 75 |
87 |
|
[EDO]C:912 |
2 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
24102 |
26.0 |
0.7 |
0.886 |
1 |
0 |
0 |
0.000 |
88 |
|
[EDO]D:905 |
2 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
5 |
2 |
24199 |
21.8 |
0.5 |
0.869 |
1 |
0 |
0 |
0.000 |
| Average: |
23.9 |
0.6 |
0.878 |
1 |
0 |
0 |
0.000 |
| 76 |
89 |
|
[EDO]D:911 |
2 |
1 |
184 |
f |
[EDO]C:912 |
x,y,z |
1_555 |
2 |
1 |
184 |
25.9 |
1.3 |
0.707 |
0 |
0 |
0 |
0.000 |
| 77 |
90 |
|
[EDO]C:909 |
3 |
1 |
185 |
f |
[SO4]C:812 |
x,y,z |
1_555 |
3 |
1 |
186 |
24.2 |
-2.4 |
0.996 |
1 |
0 |
0 |
0.012 |
| 78 |
91 |
|
[EDO]B:906 |
2 |
1 |
185 |
f |
[EDO]A:902 |
x,y,z |
1_555 |
2 |
1 |
184 |
19.7 |
0.5 |
1.000 |
1 |
0 |
0 |
0.000 |
| 79 |
92 |
|
[EDO]C:909 |
2 |
1 |
185 |
f |
[EDO]C:908 |
x,y,z |
1_555 |
2 |
1 |
183 |
15.1 |
0.8 |
1.000 |
0 |
0 |
0 |
0.000 |
| 80 |
93 |
|
[SO4]D:820 |
1 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
23797 |
13.0 |
-1.1 |
0.875 |
0 |
0 |
0 |
0.000 |
| 81 |
94 |
|
[SO4]C:807 |
1 |
1 |
185 |
f |
[NAP]C:603 |
x,y,z |
1_555 |
2 |
1 |
888 |
11.3 |
-1.5 |
0.578 |
0 |
0 |
0 |
0.006 |
| 82 |
95 |
|
B |
2 |
2 |
24102 |
◊ |
[TMQ]C:613 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
1 |
1 |
574 |
11.3 |
0.2 |
0.484 |
0 |
0 |
0 |
0.000 |
96 |
|
[TMQ]D:614 |
3 |
1 |
567 |
◊ |
A |
-y+1/2,x-1/2,z-1/4 |
3_544 |
3 |
2 |
24199 |
10.7 |
0.2 |
0.441 |
0 |
0 |
0 |
0.000 |
| Average: |
11.0 |
0.2 |
0.462 |
0 |
0 |
0 |
0.000 |
| 83 |
97 |
|
[SO4]A:805 |
1 |
1 |
185 |
f |
[NAP]A:601 |
x,y,z |
1_555 |
2 |
1 |
892 |
3.6 |
-0.4 |
0.687 |
0 |
0 |
0 |
0.002 |
| 84 |
98 |
|
[SO4]A:817 |
1 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
24102 |
1.2 |
-0.1 |
0.849 |
0 |
0 |
0 |
0.000 |
|