| ## |
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 |
|
J |
323 |
74 |
11295 |
◊ |
I |
x,y,z |
1_555 |
323 |
72 |
11277 |
3198.6 |
-47.5 |
0.191 |
40 |
13 |
0 |
0.564 |
2 |
|
D |
318 |
73 |
11307 |
◊ |
A |
x,y,z |
1_555 |
324 |
72 |
11279 |
3185.4 |
-46.8 |
0.197 |
40 |
13 |
0 |
0.564 |
3 |
|
H |
317 |
73 |
11146 |
◊ |
C |
x,y,z |
1_555 |
316 |
72 |
11293 |
3184.9 |
-46.6 |
0.220 |
41 |
12 |
0 |
0.564 |
4 |
|
F |
314 |
73 |
11199 |
◊ |
B |
x,y,z |
1_555 |
321 |
72 |
11321 |
3184.4 |
-46.3 |
0.195 |
39 |
12 |
0 |
0.564 |
5 |
|
G |
325 |
72 |
11228 |
◊ |
E |
x,y,z |
1_555 |
313 |
73 |
11301 |
3180.4 |
-47.3 |
0.157 |
42 |
13 |
0 |
0.564 |
| Average: |
3186.8 |
-46.9 |
0.192 |
40 |
13 |
0 |
0.564 |
| 2 |
6 |
|
D |
139 |
39 |
11307 |
◊ |
B |
x,y,z |
1_555 |
141 |
39 |
11321 |
1416.5 |
-23.9 |
0.164 |
8 |
8 |
0 |
0.387 |
7 |
|
J |
142 |
39 |
11295 |
◊ |
A |
x,y,z |
1_555 |
143 |
39 |
11279 |
1411.1 |
-22.7 |
0.199 |
8 |
8 |
0 |
0.387 |
8 |
|
F |
144 |
39 |
11199 |
◊ |
E |
x,y,z |
1_555 |
143 |
39 |
11301 |
1407.5 |
-23.8 |
0.187 |
11 |
6 |
0 |
0.387 |
9 |
|
H |
145 |
39 |
11146 |
◊ |
G |
x,y,z |
1_555 |
140 |
40 |
11228 |
1393.5 |
-24.7 |
0.155 |
8 |
7 |
0 |
0.387 |
10 |
|
I |
140 |
39 |
11277 |
◊ |
C |
x,y,z |
1_555 |
140 |
39 |
11293 |
1374.1 |
-23.5 |
0.208 |
8 |
8 |
0 |
0.387 |
| Average: |
1400.5 |
-23.8 |
0.183 |
9 |
7 |
0 |
0.387 |
| 3 |
11 |
|
E |
81 |
25 |
11301 |
◊ |
B |
x,y,z |
1_555 |
91 |
28 |
11321 |
831.7 |
-7.2 |
0.653 |
8 |
5 |
0 |
0.315 |
12 |
|
G |
91 |
28 |
11228 |
◊ |
F |
x,y,z |
1_555 |
82 |
25 |
11199 |
827.3 |
-6.9 |
0.697 |
8 |
6 |
0 |
0.315 |
13 |
|
I |
91 |
28 |
11277 |
◊ |
A |
x,y,z |
1_555 |
80 |
25 |
11279 |
825.4 |
-7.4 |
0.641 |
9 |
4 |
0 |
0.315 |
14 |
|
G |
85 |
27 |
11228 |
◊ |
C |
x,y,z |
1_555 |
94 |
28 |
11293 |
823.8 |
-7.3 |
0.675 |
8 |
6 |
0 |
0.315 |
15 |
|
J |
94 |
28 |
11295 |
◊ |
C |
x,y,z |
1_555 |
83 |
25 |
11293 |
822.3 |
-7.1 |
0.698 |
8 |
6 |
0 |
0.315 |
16 |
|
I |
82 |
25 |
11277 |
◊ |
H |
x,y,z |
1_555 |
93 |
28 |
11146 |
818.6 |
-6.9 |
0.710 |
9 |
6 |
0 |
0.315 |
17 |
|
J |
81 |
25 |
11295 |
◊ |
D |
x,y,z |
1_555 |
91 |
28 |
11307 |
818.4 |
-7.5 |
0.643 |
8 |
6 |
0 |
0.315 |
18 |
|
F |
93 |
28 |
11199 |
◊ |
D |
x,y,z |
1_555 |
81 |
24 |
11307 |
818.1 |
-6.8 |
0.700 |
8 |
5 |
0 |
0.315 |
19 |
|
H |
81 |
26 |
11146 |
◊ |
E |
x,y,z |
1_555 |
92 |
27 |
11301 |
804.8 |
-6.8 |
0.694 |
8 |
6 |
0 |
0.315 |
20 |
|
B |
82 |
24 |
11321 |
◊ |
A |
x,y,z |
1_555 |
88 |
27 |
11279 |
803.2 |
-7.1 |
0.642 |
11 |
6 |
0 |
0.315 |
| Average: |
819.4 |
-7.1 |
0.675 |
9 |
6 |
0 |
0.315 |
| 4 |
21 |
|
D |
34 |
10 |
11307 |
◊ |
E |
x-1,y+1,z |
1_465 |
34 |
10 |
11301 |
326.4 |
-0.7 |
0.791 |
2 |
3 |
0 |
0.000 |
| 5 |
22 |
|
J |
33 |
9 |
11295 |
◊ |
H |
x,y,z |
1_555 |
33 |
9 |
11146 |
300.4 |
-0.8 |
0.830 |
4 |
8 |
0 |
0.019 |
23 |
|
F |
33 |
9 |
11199 |
◊ |
A |
x,y,z |
1_555 |
34 |
9 |
11279 |
298.0 |
-0.7 |
0.840 |
4 |
8 |
0 |
0.019 |
24 |
|
I |
33 |
9 |
11277 |
◊ |
D |
x,y,z |
1_555 |
33 |
9 |
11307 |
297.9 |
-0.9 |
0.834 |
4 |
8 |
0 |
0.019 |
25 |
|
E |
34 |
9 |
11301 |
◊ |
C |
x,y,z |
1_555 |
33 |
9 |
11293 |
296.4 |
-0.8 |
0.841 |
4 |
8 |
0 |
0.019 |
26 |
|
G |
34 |
9 |
11228 |
◊ |
B |
x,y,z |
1_555 |
34 |
9 |
11321 |
296.2 |
-0.8 |
0.829 |
4 |
8 |
0 |
0.019 |
| Average: |
297.8 |
-0.8 |
0.835 |
4 |
8 |
0 |
0.019 |
| 6 |
27 |
|
H |
16 |
5 |
11146 |
◊ |
B |
x,y,z-1 |
1_554 |
19 |
7 |
11321 |
151.1 |
-2.8 |
0.377 |
0 |
0 |
0 |
0.000 |
28 |
|
C |
21 |
9 |
11293 |
◊ |
F |
x,y,z-1 |
1_554 |
14 |
4 |
11199 |
148.2 |
-2.9 |
0.361 |
0 |
0 |
0 |
0.000 |
| Average: |
149.7 |
-2.8 |
0.369 |
0 |
0 |
0 |
0.000 |
| 7 |
29 |
|
H |
14 |
3 |
11146 |
◊ |
D |
x,y-1,z |
1_545 |
14 |
6 |
11307 |
143.3 |
-1.7 |
0.506 |
0 |
0 |
0 |
0.000 |
30 |
|
E |
17 |
6 |
11301 |
◊ |
J |
x,y-1,z |
1_545 |
14 |
3 |
11295 |
137.6 |
-1.6 |
0.544 |
1 |
0 |
0 |
0.000 |
| Average: |
140.4 |
-1.7 |
0.525 |
1 |
0 |
0 |
0.000 |
| 8 |
31 |
|
E |
15 |
5 |
11301 |
◊ |
A |
x,y-1,z |
1_545 |
15 |
6 |
11279 |
124.6 |
0.4 |
0.786 |
1 |
0 |
0 |
0.000 |
32 |
|
G |
9 |
4 |
11228 |
◊ |
D |
x,y-1,z |
1_545 |
13 |
5 |
11307 |
92.2 |
-0.3 |
0.683 |
1 |
0 |
0 |
0.000 |
| Average: |
108.4 |
0.0 |
0.734 |
1 |
0 |
0 |
0.000 |
| 9 |
33 |
|
H |
9 |
2 |
11146 |
◊ |
D |
x,y,z-1 |
1_554 |
12 |
3 |
11307 |
82.7 |
-1.5 |
0.462 |
0 |
0 |
0 |
0.000 |
34 |
|
I |
11 |
3 |
11277 |
◊ |
F |
x,y,z-1 |
1_554 |
7 |
2 |
11199 |
77.5 |
-1.5 |
0.425 |
0 |
0 |
0 |
0.000 |
| Average: |
80.1 |
-1.5 |
0.444 |
0 |
0 |
0 |
0.000 |
| 10 |
35 |
|
[SO4]H:1157 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
13 |
6 |
11146 |
81.3 |
-12.3 |
0.819 |
4 |
0 |
0 |
0.144 |
| 11 |
36 |
|
[SO4]J:1157 |
5 |
1 |
184 |
f |
J |
x,y,z |
1_555 |
12 |
5 |
11295 |
80.5 |
-11.9 |
0.815 |
3 |
0 |
0 |
0.187 |
| 12 |
37 |
|
[SO4]D:1160 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
11307 |
80.3 |
-12.3 |
0.758 |
3 |
0 |
0 |
0.142 |
| 13 |
38 |
|
[SO4]I:1159 |
5 |
1 |
185 |
f |
I |
x,y,z |
1_555 |
14 |
5 |
11277 |
79.3 |
-11.4 |
0.829 |
3 |
0 |
0 |
0.136 |
| 14 |
39 |
|
[SO4]G:1158 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
12 |
5 |
11228 |
79.0 |
-11.5 |
0.822 |
4 |
0 |
0 |
0.136 |
| 15 |
40 |
|
[SO4]F:1158 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
13 |
5 |
11199 |
78.9 |
-11.7 |
0.828 |
3 |
0 |
0 |
0.167 |
| 16 |
41 |
|
[SO4]A:1157 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
11279 |
76.7 |
-11.0 |
0.852 |
2 |
0 |
0 |
0.167 |
| 17 |
42 |
|
[SO4]E:1157 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
13 |
5 |
11301 |
76.2 |
-11.4 |
0.752 |
3 |
0 |
0 |
0.163 |
| 18 |
43 |
|
[CL]B:1158 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
11321 |
72.4 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.251 |
44 |
|
[CL]G:1159 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
11 |
4 |
11228 |
71.5 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.251 |
45 |
|
[CL]I:1160 |
1 |
1 |
125 |
f |
I |
x,y,z |
1_555 |
12 |
4 |
11277 |
69.7 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.251 |
46 |
|
[CL]A:1158 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
11279 |
68.2 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.251 |
47 |
|
[CL]J:1158 |
1 |
1 |
125 |
f |
J |
x,y,z |
1_555 |
13 |
5 |
11295 |
67.6 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.251 |
48 |
|
[CL]C:1157 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
11293 |
65.9 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.251 |
49 |
|
[CL]H:1158 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
14 |
7 |
11146 |
63.1 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.251 |
50 |
|
[CL]F:1159 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
13 |
6 |
11199 |
61.0 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.251 |
| Average: |
67.4 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.251 |
| 19 |
51 |
|
[SO4]F:1157 |
5 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
13 |
6 |
11199 |
71.9 |
-9.9 |
0.847 |
2 |
0 |
0 |
0.139 |
| 20 |
52 |
|
C |
11 |
5 |
11293 |
◊ |
I |
x-1,y,z |
1_455 |
11 |
4 |
11277 |
68.1 |
0.1 |
0.753 |
0 |
0 |
0 |
0.000 |
| 21 |
53 |
|
[CL]G:1160 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
11 |
7 |
11228 |
67.6 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.133 |
54 |
|
[CL]I:1161 |
1 |
1 |
125 |
f |
I |
x,y,z |
1_555 |
11 |
7 |
11277 |
67.3 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.133 |
| Average: |
67.5 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.133 |
| 22 |
55 |
|
J |
7 |
2 |
11295 |
◊ |
H |
x-1,y+1,z |
1_465 |
7 |
2 |
11146 |
64.5 |
0.2 |
0.743 |
0 |
0 |
0 |
0.000 |
| 23 |
56 |
|
[SO4]B:1157 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
11321 |
64.3 |
-8.8 |
0.781 |
2 |
0 |
0 |
0.102 |
| 24 |
57 |
|
E |
7 |
2 |
11301 |
◊ |
D |
x,y-1,z |
1_545 |
7 |
3 |
11307 |
62.7 |
0.3 |
0.746 |
0 |
0 |
0 |
0.000 |
| 25 |
58 |
|
[SO4]D:1157 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
11 |
4 |
11307 |
59.1 |
-8.5 |
0.787 |
1 |
0 |
0 |
0.094 |
| 26 |
59 |
|
[AZI]C:1158 |
3 |
1 |
162 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
11293 |
53.8 |
-0.3 |
0.330 |
0 |
0 |
0 |
0.003 |
| 27 |
60 |
|
[AZI]D:1161 |
3 |
1 |
160 |
◊ |
A |
x,y,z |
1_555 |
8 |
5 |
11279 |
53.5 |
-0.1 |
0.402 |
0 |
0 |
0 |
0.000 |
| 28 |
61 |
|
[AZI]E:1158 |
3 |
1 |
160 |
◊ |
G |
x,y,z |
1_555 |
8 |
5 |
11228 |
53.0 |
-0.0 |
0.408 |
0 |
0 |
0 |
0.000 |
| 29 |
62 |
|
[SO4]I:1157 |
5 |
1 |
181 |
f |
I |
x,y,z |
1_555 |
8 |
3 |
11277 |
52.1 |
-6.3 |
0.776 |
1 |
0 |
0 |
0.072 |
63 |
|
[SO4]G:1157 |
4 |
1 |
181 |
f |
G |
x,y,z |
1_555 |
8 |
3 |
11228 |
50.3 |
-6.2 |
0.752 |
1 |
0 |
0 |
0.072 |
| Average: |
51.2 |
-6.3 |
0.764 |
1 |
0 |
0 |
0.072 |
| 30 |
64 |
|
[AZI]G:1161 |
3 |
1 |
160 |
f |
E |
x,y,z |
1_555 |
9 |
5 |
11301 |
51.1 |
-0.4 |
0.250 |
0 |
0 |
0 |
0.005 |
| 31 |
65 |
|
[SO4]I:1158 |
5 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
8 |
3 |
11293 |
50.6 |
-6.2 |
0.772 |
1 |
0 |
0 |
0.071 |
| 32 |
66 |
|
[SO4]D:1159 |
5 |
1 |
183 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
11199 |
50.5 |
-6.1 |
0.783 |
1 |
0 |
0 |
0.046 |
| 33 |
67 |
|
[SO4]D:1158 |
4 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
8 |
3 |
11307 |
49.9 |
-6.2 |
0.763 |
1 |
0 |
0 |
0.069 |
| 34 |
68 |
|
[AZI]F:1160 |
3 |
1 |
160 |
◊ |
D |
x,y,z |
1_555 |
8 |
5 |
11307 |
49.7 |
-0.0 |
0.416 |
0 |
0 |
0 |
0.000 |
| 35 |
69 |
|
[SO4]D:1159 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
8 |
3 |
11321 |
49.6 |
-6.1 |
0.767 |
1 |
0 |
0 |
0.068 |
| 36 |
70 |
|
[SO4]D:1158 |
5 |
1 |
182 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
11279 |
49.4 |
-6.1 |
0.772 |
1 |
0 |
0 |
0.050 |
| 37 |
71 |
|
[SO4]G:1157 |
5 |
1 |
181 |
◊ |
E |
x,y,z |
1_555 |
8 |
3 |
11301 |
49.3 |
-5.8 |
0.778 |
1 |
0 |
0 |
0.047 |
72 |
|
[SO4]I:1157 |
4 |
1 |
181 |
◊ |
J |
x,y,z |
1_555 |
8 |
3 |
11295 |
48.4 |
-5.9 |
0.770 |
1 |
0 |
0 |
0.047 |
| Average: |
48.9 |
-5.9 |
0.774 |
1 |
0 |
0 |
0.047 |
| 38 |
73 |
|
[SO4]I:1158 |
5 |
1 |
182 |
◊ |
H |
x,y,z |
1_555 |
8 |
3 |
11146 |
49.3 |
-6.0 |
0.784 |
1 |
0 |
0 |
0.055 |
| 39 |
74 |
|
F |
7 |
2 |
11199 |
◊ |
B |
x-1,y,z |
1_455 |
5 |
1 |
11321 |
48.9 |
-0.6 |
0.541 |
0 |
0 |
0 |
0.000 |
| 40 |
75 |
|
[AZI]G:1161 |
3 |
1 |
160 |
◊ |
F |
x,y,z |
1_555 |
8 |
5 |
11199 |
42.9 |
-0.2 |
0.401 |
0 |
0 |
0 |
0.002 |
| 41 |
76 |
|
[CL]C:1157 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
4 |
2 |
11146 |
40.9 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.065 |
77 |
|
[CL]A:1158 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
11307 |
35.7 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.065 |
78 |
|
[CL]J:1158 |
1 |
1 |
125 |
◊ |
I |
x,y,z |
1_555 |
3 |
2 |
11277 |
35.2 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.065 |
79 |
|
[CL]I:1160 |
1 |
1 |
125 |
◊ |
J |
x,y,z |
1_555 |
3 |
2 |
11295 |
34.3 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.065 |
80 |
|
[CL]G:1159 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
3 |
2 |
11301 |
33.5 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.065 |
81 |
|
[CL]B:1158 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
4 |
2 |
11199 |
32.3 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.065 |
82 |
|
[CL]H:1158 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
11293 |
31.7 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.065 |
83 |
|
[CL]F:1159 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
11321 |
31.1 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.065 |
| Average: |
34.3 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.065 |
| 42 |
84 |
|
[AZI]F:1160 |
3 |
1 |
160 |
f |
B |
x,y,z |
1_555 |
7 |
5 |
11321 |
40.4 |
-0.4 |
0.231 |
0 |
0 |
0 |
0.004 |
| 43 |
85 |
|
[AZI]C:1158 |
3 |
1 |
162 |
◊ |
I |
x,y,z |
1_555 |
8 |
5 |
11277 |
39.5 |
-0.2 |
0.330 |
0 |
0 |
0 |
0.002 |
| 44 |
86 |
|
[AZI]D:1161 |
3 |
1 |
160 |
f |
J |
x,y,z |
1_555 |
7 |
5 |
11295 |
39.1 |
-0.5 |
0.231 |
0 |
0 |
0 |
0.007 |
| 45 |
87 |
|
[SO4]G:1158 |
5 |
1 |
185 |
◊ |
D |
x,y-1,z |
1_545 |
5 |
2 |
11307 |
37.6 |
-4.1 |
0.950 |
1 |
0 |
0 |
0.000 |
| 46 |
88 |
|
[AZI]E:1158 |
3 |
1 |
160 |
f |
H |
x,y,z |
1_555 |
7 |
5 |
11146 |
37.1 |
-0.4 |
0.240 |
0 |
0 |
0 |
0.004 |
| 47 |
89 |
|
[AZI]D:1161 |
3 |
1 |
160 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
11307 |
32.9 |
0.7 |
0.364 |
0 |
0 |
0 |
0.000 |
| 48 |
90 |
|
[AZI]G:1161 |
3 |
1 |
160 |
◊ |
G |
x,y,z |
1_555 |
5 |
2 |
11228 |
32.8 |
0.7 |
0.366 |
0 |
0 |
0 |
0.000 |
| 49 |
91 |
|
[SO4]I:1158 |
3 |
1 |
182 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
11228 |
32.5 |
-2.6 |
0.980 |
2 |
0 |
0 |
0.016 |
| 50 |
92 |
|
[AZI]C:1158 |
3 |
1 |
162 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
11146 |
32.5 |
0.7 |
0.481 |
0 |
0 |
0 |
0.000 |
| 51 |
93 |
|
[AZI]E:1158 |
3 |
1 |
160 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
11301 |
32.2 |
0.7 |
0.364 |
0 |
0 |
0 |
0.000 |
| 52 |
94 |
|
[SO4]D:1159 |
4 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
11307 |
32.2 |
-2.5 |
0.982 |
2 |
0 |
0 |
0.036 |
| 53 |
95 |
|
[AZI]F:1160 |
3 |
1 |
160 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
11279 |
32.2 |
0.7 |
0.366 |
0 |
0 |
0 |
0.000 |
| 54 |
96 |
|
[SO4]I:1158 |
3 |
1 |
182 |
◊ |
I |
x,y,z |
1_555 |
2 |
1 |
11277 |
32.1 |
-2.4 |
0.980 |
2 |
0 |
0 |
0.035 |
| 55 |
97 |
|
[SO4]D:1159 |
4 |
1 |
183 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
11301 |
32.1 |
-2.5 |
0.983 |
2 |
0 |
0 |
0.018 |
| 56 |
98 |
|
[SO4]G:1157 |
3 |
1 |
181 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
11199 |
32.1 |
-2.5 |
0.982 |
2 |
0 |
0 |
0.017 |
99 |
|
[SO4]I:1157 |
3 |
1 |
181 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
11279 |
31.9 |
-2.4 |
0.979 |
2 |
0 |
0 |
0.017 |
| Average: |
32.0 |
-2.4 |
0.980 |
2 |
0 |
0 |
0.017 |
| 57 |
100 |
|
[SO4]D:1158 |
3 |
1 |
182 |
◊ |
J |
x,y,z |
1_555 |
2 |
1 |
11295 |
31.8 |
-2.6 |
0.979 |
2 |
0 |
0 |
0.016 |
| 58 |
101 |
|
[SO4]D:1158 |
3 |
1 |
182 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
11321 |
31.6 |
-2.5 |
0.979 |
2 |
0 |
0 |
0.036 |
| 59 |
102 |
|
[SO4]G:1157 |
3 |
1 |
181 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
11146 |
31.4 |
-2.5 |
0.981 |
2 |
0 |
0 |
0.035 |
103 |
|
[SO4]I:1157 |
4 |
1 |
181 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
11293 |
31.0 |
-2.4 |
0.984 |
2 |
0 |
0 |
0.035 |
| Average: |
31.2 |
-2.4 |
0.982 |
2 |
0 |
0 |
0.035 |
| 60 |
104 |
|
E |
6 |
2 |
11301 |
◊ |
[SO4]A:1157 |
x,y-1,z |
1_545 |
4 |
1 |
184 |
30.0 |
-3.2 |
0.861 |
0 |
0 |
0 |
0.000 |
| 61 |
105 |
|
[AZI]F:1160 |
3 |
1 |
160 |
◊ |
F |
x,y,z |
1_555 |
4 |
2 |
11199 |
29.5 |
0.8 |
0.376 |
0 |
0 |
0 |
0.000 |
| 62 |
106 |
|
[AZI]G:1161 |
3 |
1 |
160 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
11321 |
28.9 |
0.9 |
0.374 |
0 |
0 |
0 |
0.000 |
| 63 |
107 |
|
[AZI]C:1158 |
3 |
1 |
162 |
◊ |
J |
x,y,z |
1_555 |
4 |
2 |
11295 |
28.1 |
1.0 |
0.376 |
0 |
0 |
0 |
0.000 |
| 64 |
108 |
|
[AZI]E:1158 |
3 |
1 |
160 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
11293 |
27.9 |
0.9 |
0.377 |
0 |
0 |
0 |
0.000 |
| 65 |
109 |
|
[AZI]D:1161 |
3 |
1 |
160 |
◊ |
I |
x,y,z |
1_555 |
4 |
2 |
11277 |
27.2 |
0.8 |
0.377 |
0 |
0 |
0 |
0.000 |
| 66 |
110 |
|
[SO4]G:1157 |
1 |
1 |
181 |
◊ |
[SO4]D:1159 |
x,y,z |
1_555 |
1 |
1 |
183 |
10.4 |
-2.5 |
0.800 |
0 |
0 |
0 |
0.003 |
| 67 |
111 |
|
[SO4]I:1158 |
1 |
1 |
182 |
◊ |
[SO4]G:1157 |
x,y,z |
1_555 |
1 |
1 |
181 |
10.2 |
-2.5 |
0.800 |
0 |
0 |
0 |
0.011 |
| 68 |
112 |
|
[SO4]I:1158 |
1 |
1 |
182 |
◊ |
[SO4]I:1157 |
x,y,z |
1_555 |
1 |
1 |
181 |
10.0 |
-2.4 |
0.800 |
0 |
0 |
0 |
0.026 |
| 69 |
113 |
|
[SO4]D:1159 |
1 |
1 |
183 |
◊ |
[SO4]D:1158 |
x,y,z |
1_555 |
1 |
1 |
182 |
9.9 |
-2.4 |
0.800 |
0 |
0 |
0 |
0.025 |
| 70 |
114 |
|
[SO4]I:1157 |
1 |
1 |
181 |
◊ |
[SO4]D:1158 |
x,y,z |
1_555 |
1 |
1 |
182 |
9.8 |
-2.3 |
0.800 |
0 |
0 |
0 |
0.002 |
| 71 |
115 |
|
[CL]F:1159 |
1 |
1 |
125 |
f |
[SO4]F:1157 |
x,y,z |
1_555 |
3 |
1 |
184 |
8.6 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.021 |
| 72 |
116 |
|
[CL]B:1158 |
1 |
1 |
125 |
f |
[SO4]B:1157 |
x,y,z |
1_555 |
1 |
1 |
185 |
7.6 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.018 |
| 73 |
117 |
|
[SO4]D:1160 |
3 |
1 |
185 |
f |
[SO4]D:1157 |
x,y,z |
1_555 |
1 |
1 |
186 |
7.4 |
-1.6 |
0.891 |
0 |
0 |
0 |
0.017 |
| 74 |
118 |
|
[SO4]F:1158 |
2 |
1 |
185 |
f |
[SO4]F:1157 |
x,y,z |
1_555 |
1 |
1 |
184 |
3.0 |
-0.7 |
1.000 |
0 |
0 |
0 |
0.009 |
|