## |
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 |
237 |
61 |
15334 |
◊ |
B |
x,y,z |
1_555 |
270 |
74 |
37077 |
2429.5 |
-12.0 |
0.192 |
39 |
23 |
0 |
0.000 |
2 |
|
L |
236 |
59 |
15427 |
◊ |
K |
x,y,z |
1_555 |
258 |
74 |
37182 |
2410.5 |
-11.4 |
0.189 |
35 |
23 |
0 |
0.000 |
3 |
|
I |
234 |
60 |
15316 |
◊ |
H |
x,y,z |
1_555 |
265 |
73 |
37264 |
2400.8 |
-12.9 |
0.148 |
32 |
24 |
0 |
0.000 |
4 |
|
F |
235 |
60 |
15447 |
◊ |
E |
x,y,z |
1_555 |
263 |
72 |
36754 |
2397.1 |
-10.8 |
0.194 |
36 |
22 |
0 |
0.000 |
Average: |
2409.5 |
-11.8 |
0.181 |
36 |
23 |
0 |
0.000 |
2 |
5 |
|
H |
67 |
16 |
37264 |
◊ |
E |
x,y,z |
1_555 |
69 |
16 |
36754 |
583.0 |
-6.1 |
0.108 |
2 |
4 |
0 |
0.000 |
6 |
|
K |
64 |
16 |
37182 |
◊ |
B |
x,y,z |
1_555 |
67 |
16 |
37077 |
572.6 |
-5.5 |
0.142 |
2 |
3 |
0 |
0.000 |
Average: |
577.8 |
-5.8 |
0.125 |
2 |
4 |
0 |
0.000 |
3 |
7 |
|
B |
69 |
20 |
37077 |
◊ |
K |
x-1/2,-y+1/2,-z |
4_455 |
64 |
23 |
37182 |
535.7 |
-0.2 |
0.520 |
4 |
2 |
0 |
0.000 |
4 |
8 |
|
K |
58 |
19 |
37182 |
◊ |
E |
x,y,z |
1_555 |
56 |
17 |
36754 |
502.2 |
-3.9 |
0.216 |
9 |
0 |
0 |
0.000 |
9 |
|
H |
52 |
17 |
37264 |
◊ |
B |
x,y,z |
1_555 |
55 |
16 |
37077 |
491.6 |
-3.9 |
0.200 |
8 |
0 |
0 |
0.000 |
Average: |
496.9 |
-3.9 |
0.208 |
9 |
0 |
0 |
0.000 |
5 |
10 |
|
E |
57 |
15 |
36754 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
51 |
15 |
37077 |
453.2 |
2.7 |
0.790 |
2 |
1 |
0 |
0.000 |
6 |
11 |
|
K |
44 |
14 |
37182 |
◊ |
H |
x,y-1,z |
1_545 |
42 |
14 |
37264 |
363.6 |
2.3 |
0.776 |
10 |
3 |
0 |
0.000 |
7 |
12 |
|
L |
45 |
16 |
15427 |
◊ |
E |
-x+1,y-1/2,-z+1/2 |
3_645 |
54 |
15 |
36754 |
361.2 |
0.3 |
0.604 |
4 |
6 |
0 |
0.000 |
8 |
13 |
|
[ADP]H:1093 |
27 |
1 |
543 |
◊ |
H |
x,y,z |
1_555 |
48 |
20 |
37264 |
354.9 |
-2.8 |
0.645 |
7 |
0 |
0 |
0.000 |
14 |
|
[ADP]B:1094 |
27 |
1 |
540 |
◊ |
B |
x,y,z |
1_555 |
50 |
20 |
37077 |
351.1 |
-2.7 |
0.613 |
7 |
0 |
0 |
0.000 |
15 |
|
[ADP]K:1096 |
27 |
1 |
541 |
◊ |
K |
x,y,z |
1_555 |
50 |
20 |
37182 |
345.2 |
-2.5 |
0.670 |
5 |
0 |
0 |
0.000 |
16 |
|
[ADP]E:1096 |
27 |
1 |
543 |
◊ |
E |
x,y,z |
1_555 |
49 |
21 |
36754 |
343.1 |
-3.2 |
0.595 |
6 |
0 |
0 |
0.000 |
Average: |
348.6 |
-2.8 |
0.631 |
6 |
0 |
0 |
0.000 |
9 |
17 |
|
[ADP]B:1093 |
27 |
1 |
549 |
◊ |
B |
x,y,z |
1_555 |
63 |
24 |
37077 |
300.0 |
-6.3 |
0.317 |
13 |
0 |
0 |
0.000 |
18 |
|
[ADP]E:1095 |
27 |
1 |
548 |
◊ |
E |
x,y,z |
1_555 |
61 |
23 |
36754 |
299.2 |
-6.3 |
0.305 |
12 |
0 |
0 |
0.000 |
19 |
|
[ADP]H:1092 |
27 |
1 |
548 |
◊ |
H |
x,y,z |
1_555 |
63 |
24 |
37264 |
298.7 |
-6.3 |
0.301 |
12 |
0 |
0 |
0.000 |
20 |
|
[ADP]K:1095 |
27 |
1 |
549 |
◊ |
K |
x,y,z |
1_555 |
60 |
23 |
37182 |
297.4 |
-6.4 |
0.295 |
12 |
0 |
0 |
0.000 |
Average: |
298.8 |
-6.3 |
0.304 |
12 |
0 |
0 |
0.000 |
10 |
21 |
|
C |
32 |
8 |
15334 |
◊ |
E |
-x+1/2,-y+1,z-1/2 |
2_564 |
36 |
9 |
36754 |
262.0 |
-1.8 |
0.368 |
2 |
2 |
0 |
0.000 |
11 |
22 |
|
[NET]B:1096 |
8 |
1 |
310 |
f |
B |
x,y,z |
1_555 |
27 |
12 |
37077 |
180.3 |
6.5 |
0.127 |
0 |
0 |
0 |
0.000 |
23 |
|
[NET]K:1098 |
8 |
1 |
308 |
f |
K |
x,y,z |
1_555 |
26 |
11 |
37182 |
176.9 |
6.5 |
0.076 |
0 |
0 |
0 |
0.000 |
24 |
|
[NET]E:1098 |
8 |
1 |
311 |
f |
E |
x,y,z |
1_555 |
27 |
11 |
36754 |
174.4 |
6.4 |
0.062 |
0 |
0 |
0 |
0.000 |
Average: |
177.2 |
6.5 |
0.088 |
0 |
0 |
0 |
0.000 |
12 |
25 |
|
[NET]H:1095 |
8 |
1 |
311 |
f |
H |
x,y,z |
1_555 |
27 |
11 |
37264 |
172.7 |
6.2 |
0.060 |
0 |
0 |
0 |
0.000 |
13 |
26 |
|
I |
21 |
8 |
15316 |
◊ |
F |
-x+1/2,-y+1,z-1/2 |
2_564 |
20 |
9 |
15447 |
164.7 |
1.4 |
0.757 |
1 |
1 |
0 |
0.000 |
14 |
27 |
|
E |
16 |
6 |
36754 |
◊ |
C |
x-1/2,-y+1/2,-z |
4_455 |
17 |
8 |
15334 |
121.1 |
0.7 |
0.689 |
0 |
0 |
0 |
0.000 |
15 |
28 |
|
[K]H:1083 |
1 |
1 |
216 |
f |
H |
x,y,z |
1_555 |
20 |
7 |
37264 |
118.8 |
-77.7 |
0.000 |
0 |
0 |
0 |
0.000 |
29 |
|
[K]B:1083 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
21 |
8 |
37077 |
118.5 |
-78.2 |
0.000 |
0 |
0 |
0 |
0.000 |
30 |
|
[K]K:1083 |
1 |
1 |
216 |
f |
K |
x,y,z |
1_555 |
22 |
8 |
37182 |
116.3 |
-76.2 |
0.000 |
0 |
0 |
0 |
0.000 |
31 |
|
[K]E:1083 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
21 |
8 |
36754 |
109.8 |
-73.3 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
115.9 |
-76.3 |
0.000 |
0 |
0 |
0 |
0.000 |
16 |
32 |
|
[K]K:1084 |
1 |
1 |
216 |
f |
K |
x,y,z |
1_555 |
14 |
7 |
37182 |
114.2 |
-87.1 |
0.000 |
0 |
0 |
0 |
0.034 |
33 |
|
[K]E:1085 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
15 |
8 |
36754 |
108.3 |
-82.5 |
0.000 |
0 |
0 |
0 |
0.034 |
Average: |
111.3 |
-84.8 |
0.000 |
0 |
0 |
0 |
0.034 |
17 |
34 |
|
[K]B:1084 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
16 |
7 |
37077 |
114.2 |
-75.4 |
0.000 |
0 |
0 |
0 |
0.000 |
35 |
|
[K]E:1084 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
16 |
7 |
36754 |
113.6 |
-75.5 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
113.9 |
-75.4 |
0.000 |
0 |
0 |
0 |
0.000 |
18 |
36 |
|
[PO4]K:1082 |
5 |
1 |
186 |
f |
K |
x,y,z |
1_555 |
16 |
9 |
37182 |
109.3 |
-7.2 |
0.769 |
7 |
0 |
0 |
0.007 |
37 |
|
[PO4]B:1082 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
16 |
9 |
37077 |
108.1 |
-7.4 |
0.753 |
7 |
0 |
0 |
0.007 |
38 |
|
[PO4]H:1082 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
16 |
9 |
37264 |
106.8 |
-7.1 |
0.765 |
7 |
0 |
0 |
0.007 |
39 |
|
[PO4]E:1082 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
11 |
8 |
36754 |
104.3 |
-7.4 |
0.765 |
6 |
0 |
0 |
0.007 |
Average: |
107.1 |
-7.3 |
0.763 |
7 |
0 |
0 |
0.007 |
19 |
40 |
|
[K]E:1076 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
23 |
11 |
36754 |
97.0 |
-80.8 |
0.000 |
0 |
0 |
0 |
0.000 |
41 |
|
[K]B:1076 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
22 |
10 |
37077 |
96.0 |
-79.2 |
0.000 |
0 |
0 |
0 |
0.000 |
42 |
|
[K]K:1076 |
1 |
1 |
216 |
f |
K |
x,y,z |
1_555 |
22 |
11 |
37182 |
94.7 |
-80.0 |
0.000 |
0 |
0 |
0 |
0.000 |
43 |
|
[K]H:1076 |
1 |
1 |
216 |
f |
H |
x,y,z |
1_555 |
22 |
12 |
37264 |
93.8 |
-80.3 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
95.4 |
-80.1 |
0.000 |
0 |
0 |
0 |
0.000 |
20 |
44 |
|
[K]E:1075 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
1 |
1 |
36754 |
94.6 |
-94.5 |
0.000 |
0 |
0 |
0 |
0.028 |
21 |
45 |
|
[K]K:1085 |
1 |
1 |
216 |
f |
K |
x,y,z |
1_555 |
10 |
4 |
37182 |
93.7 |
-58.5 |
0.000 |
0 |
0 |
0 |
0.000 |
22 |
46 |
|
[K]B:1077 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
20 |
11 |
37077 |
89.4 |
-67.4 |
0.000 |
0 |
0 |
0 |
0.046 |
47 |
|
[K]E:1077 |
1 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
19 |
12 |
36754 |
88.3 |
-67.0 |
0.000 |
0 |
0 |
0 |
0.046 |
48 |
|
[K]K:1077 |
1 |
1 |
216 |
f |
K |
x,y,z |
1_555 |
18 |
11 |
37182 |
87.2 |
-66.7 |
0.000 |
0 |
0 |
0 |
0.046 |
49 |
|
[K]H:1077 |
1 |
1 |
216 |
f |
H |
x,y,z |
1_555 |
17 |
11 |
37264 |
84.4 |
-66.2 |
0.000 |
0 |
0 |
0 |
0.046 |
Average: |
87.3 |
-66.8 |
0.000 |
0 |
0 |
0 |
0.046 |
23 |
50 |
|
[K]I:383 |
1 |
1 |
216 |
f |
I |
x,y,z |
1_555 |
15 |
7 |
15316 |
86.8 |
-55.5 |
0.000 |
0 |
0 |
0 |
0.070 |
51 |
|
[K]C:383 |
1 |
1 |
216 |
f |
C |
x,y,z |
1_555 |
15 |
6 |
15334 |
86.8 |
-54.0 |
0.000 |
0 |
0 |
0 |
0.070 |
52 |
|
[K]F:383 |
1 |
1 |
216 |
f |
F |
x,y,z |
1_555 |
14 |
5 |
15447 |
86.0 |
-52.9 |
0.000 |
0 |
0 |
0 |
0.070 |
53 |
|
[K]L:383 |
1 |
1 |
216 |
f |
L |
x,y,z |
1_555 |
16 |
6 |
15427 |
85.9 |
-54.0 |
0.000 |
0 |
0 |
0 |
0.070 |
Average: |
86.4 |
-54.1 |
0.000 |
0 |
0 |
0 |
0.070 |
24 |
54 |
|
H |
9 |
3 |
37264 |
◊ |
K |
x-1/2,-y+1/2,-z |
4_455 |
9 |
5 |
37182 |
85.6 |
1.6 |
0.831 |
1 |
1 |
0 |
0.000 |
25 |
55 |
|
[PO4]K:1092 |
5 |
1 |
189 |
f |
K |
x,y,z |
1_555 |
17 |
4 |
37182 |
79.7 |
-4.4 |
0.711 |
0 |
0 |
0 |
0.002 |
26 |
56 |
|
[CL]E:1087 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
12 |
7 |
36754 |
74.6 |
-11.6 |
0.000 |
0 |
0 |
0 |
0.008 |
57 |
|
[CL]H:1085 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
13 |
7 |
37264 |
73.5 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.008 |
58 |
|
[CL]B:1086 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
37077 |
73.1 |
-11.6 |
0.000 |
0 |
0 |
0 |
0.008 |
59 |
|
[CL]K:1087 |
1 |
1 |
125 |
f |
K |
x,y,z |
1_555 |
13 |
7 |
37182 |
72.5 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.008 |
Average: |
73.4 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.008 |
27 |
60 |
|
[CL]K:1091 |
1 |
1 |
125 |
f |
K |
x,y,z |
1_555 |
11 |
6 |
37182 |
72.8 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.008 |
61 |
|
[CL]E:1092 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
10 |
5 |
36754 |
72.0 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.008 |
62 |
|
[CL]B:1090 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
37077 |
71.7 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.008 |
63 |
|
[CL]H:1089 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
10 |
5 |
37264 |
70.9 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.008 |
Average: |
71.8 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.008 |
28 |
64 |
|
[K]C:383 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
37077 |
72.5 |
-36.2 |
0.000 |
0 |
0 |
0 |
0.000 |
65 |
|
[K]F:383 |
1 |
1 |
216 |
◊ |
E |
x,y,z |
1_555 |
9 |
4 |
36754 |
64.8 |
-32.5 |
0.000 |
0 |
0 |
0 |
0.000 |
66 |
|
[K]I:383 |
1 |
1 |
216 |
◊ |
H |
x,y,z |
1_555 |
10 |
4 |
37264 |
59.0 |
-28.8 |
0.000 |
0 |
0 |
0 |
0.000 |
67 |
|
[K]L:383 |
1 |
1 |
216 |
◊ |
K |
x,y,z |
1_555 |
10 |
4 |
37182 |
56.0 |
-27.8 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
63.1 |
-31.3 |
0.000 |
0 |
0 |
0 |
0.000 |
29 |
68 |
|
F |
9 |
3 |
15447 |
◊ |
H |
-x+1,y-1/2,-z+1/2 |
3_645 |
8 |
4 |
37264 |
70.5 |
1.6 |
0.837 |
2 |
1 |
0 |
0.000 |
30 |
69 |
|
[PO4]B:1078 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
22 |
12 |
37077 |
68.3 |
-3.7 |
0.765 |
5 |
0 |
0 |
0.004 |
70 |
|
[PO4]K:1078 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
21 |
12 |
37182 |
66.8 |
-3.7 |
0.753 |
6 |
0 |
0 |
0.004 |
71 |
|
[PO4]E:1078 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
18 |
11 |
36754 |
66.2 |
-3.8 |
0.763 |
5 |
0 |
0 |
0.004 |
72 |
|
[PO4]H:1078 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
21 |
12 |
37264 |
65.9 |
-3.8 |
0.746 |
5 |
0 |
0 |
0.004 |
Average: |
66.8 |
-3.7 |
0.757 |
5 |
0 |
0 |
0.004 |
31 |
73 |
|
[CL]H:1087 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
15 |
6 |
37264 |
66.7 |
-10.0 |
0.000 |
0 |
0 |
0 |
0.007 |
74 |
|
[CL]B:1088 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
37077 |
65.9 |
-10.0 |
0.000 |
0 |
0 |
0 |
0.007 |
75 |
|
[CL]K:1089 |
1 |
1 |
125 |
f |
K |
x,y,z |
1_555 |
14 |
6 |
37182 |
65.8 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.007 |
76 |
|
[CL]E:1089 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
12 |
5 |
36754 |
65.6 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.007 |
Average: |
66.0 |
-10.0 |
0.000 |
0 |
0 |
0 |
0.007 |
32 |
77 |
|
[CL]K:1086 |
1 |
1 |
125 |
f |
K |
x,y,z |
1_555 |
6 |
4 |
37182 |
66.1 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.000 |
78 |
|
[CL]E:1086 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
5 |
4 |
36754 |
64.7 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.000 |
79 |
|
[CL]H:1084 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
5 |
4 |
37264 |
64.7 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.000 |
80 |
|
[CL]B:1085 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
5 |
4 |
37077 |
64.5 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
65.0 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.000 |
33 |
81 |
|
[CL]H:1088 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
11 |
5 |
37264 |
63.4 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.000 |
82 |
|
[CL]E:1090 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
7 |
4 |
36754 |
62.7 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.000 |
83 |
|
[CL]B:1089 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
37077 |
62.0 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.000 |
84 |
|
[CL]K:1090 |
1 |
1 |
125 |
f |
K |
x,y,z |
1_555 |
11 |
5 |
37182 |
61.3 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
62.3 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.000 |
34 |
85 |
|
[CL]H:1086 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
17 |
8 |
37264 |
59.7 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.000 |
86 |
|
[CL]B:1087 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
37077 |
58.9 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.000 |
87 |
|
[CL]E:1088 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
16 |
8 |
36754 |
58.5 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.000 |
88 |
|
[CL]K:1088 |
1 |
1 |
125 |
f |
K |
x,y,z |
1_555 |
16 |
8 |
37182 |
58.2 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
58.8 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.000 |
35 |
89 |
|
[CL]E:1091 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
36754 |
59.7 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.000 |
36 |
90 |
|
[CL]L:384 |
1 |
1 |
125 |
f |
L |
x,y,z |
1_555 |
12 |
6 |
15427 |
56.2 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.010 |
91 |
|
[CL]F:384 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
14 |
7 |
15447 |
55.0 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.010 |
92 |
|
[CL]C:384 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
12 |
7 |
15334 |
54.5 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.010 |
93 |
|
[CL]I:384 |
1 |
1 |
125 |
f |
I |
x,y,z |
1_555 |
12 |
7 |
15316 |
52.9 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.010 |
Average: |
54.6 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.010 |
37 |
94 |
|
[MN]H:1079 |
1 |
1 |
123 |
cf |
H |
x,y,z |
1_555 |
13 |
7 |
37264 |
52.4 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.000 |
95 |
|
[MN]B:1079 |
1 |
1 |
123 |
cf |
B |
x,y,z |
1_555 |
12 |
7 |
37077 |
52.2 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.000 |
96 |
|
[MN]H:1080 |
1 |
1 |
123 |
f |
H |
x,y,z |
1_555 |
11 |
5 |
37264 |
50.9 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
97 |
|
[MN]B:1080 |
1 |
1 |
123 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
37077 |
50.7 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.000 |
98 |
|
[MN]K:1079 |
1 |
1 |
123 |
cf |
K |
x,y,z |
1_555 |
13 |
8 |
37182 |
49.7 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.000 |
99 |
|
[MN]E:1079 |
1 |
1 |
123 |
f |
E |
x,y,z |
1_555 |
14 |
8 |
36754 |
48.0 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.000 |
100 |
|
[MN]K:1080 |
1 |
1 |
123 |
f |
K |
x,y,z |
1_555 |
9 |
4 |
37182 |
41.6 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.000 |
101 |
|
[MN]E:1080 |
1 |
1 |
123 |
f |
E |
x,y,z |
1_555 |
9 |
4 |
36754 |
40.0 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
48.2 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.001 |
38 |
102 |
|
[ADP]B:1094 |
4 |
1 |
540 |
◊ |
[MN]B:1079 |
x,y,z |
1_555 |
1 |
1 |
123 |
40.8 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.000 |
103 |
|
[ADP]H:1093 |
6 |
1 |
543 |
◊ |
[MN]H:1079 |
x,y,z |
1_555 |
1 |
1 |
123 |
40.4 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.000 |
104 |
|
[ADP]K:1096 |
6 |
1 |
541 |
◊ |
[MN]K:1079 |
x,y,z |
1_555 |
1 |
1 |
123 |
39.6 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.000 |
105 |
|
[ADP]E:1096 |
6 |
1 |
543 |
◊ |
[MN]E:1079 |
x,y,z |
1_555 |
1 |
1 |
123 |
39.5 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.000 |
106 |
|
[ADP]K:1095 |
7 |
1 |
549 |
◊ |
[MN]K:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
28.3 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.000 |
107 |
|
[ADP]H:1092 |
7 |
1 |
548 |
◊ |
[MN]H:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
28.1 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.000 |
108 |
|
[ADP]B:1093 |
7 |
1 |
549 |
◊ |
[MN]B:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
28.0 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.000 |
109 |
|
[ADP]E:1095 |
7 |
1 |
548 |
◊ |
[MN]E:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
27.8 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
34.1 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.000 |
39 |
110 |
|
[ADP]B:1094 |
5 |
1 |
540 |
◊ |
[MN]B:1080 |
x,y,z |
1_555 |
1 |
1 |
123 |
36.1 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.000 |
111 |
|
[ADP]H:1093 |
6 |
1 |
543 |
◊ |
[MN]H:1080 |
x,y,z |
1_555 |
1 |
1 |
123 |
33.9 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.000 |
112 |
|
[ADP]K:1096 |
5 |
1 |
541 |
◊ |
[MN]K:1080 |
x,y,z |
1_555 |
1 |
1 |
123 |
30.0 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.000 |
113 |
|
[ADP]E:1096 |
5 |
1 |
543 |
◊ |
[MN]E:1080 |
x,y,z |
1_555 |
1 |
1 |
123 |
29.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.000 |
114 |
|
[ADP]E:1095 |
5 |
1 |
548 |
◊ |
[MN]E:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
23.4 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
115 |
|
[ADP]K:1095 |
5 |
1 |
549 |
◊ |
[MN]K:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
23.1 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.000 |
116 |
|
[ADP]B:1093 |
5 |
1 |
549 |
◊ |
[MN]B:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
23.1 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
117 |
|
[ADP]H:1092 |
5 |
1 |
548 |
◊ |
[MN]H:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
23.1 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
27.8 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.000 |
40 |
118 |
|
[MN]B:1074 |
1 |
1 |
123 |
f |
B |
x,y,z |
1_555 |
16 |
9 |
37077 |
35.9 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.001 |
119 |
|
[MN]H:1074 |
1 |
1 |
123 |
f |
H |
x,y,z |
1_555 |
15 |
8 |
37264 |
34.6 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.001 |
120 |
|
[MN]E:1074 |
1 |
1 |
123 |
f |
E |
x,y,z |
1_555 |
15 |
8 |
36754 |
34.5 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.001 |
121 |
|
[MN]K:1074 |
1 |
1 |
123 |
f |
K |
x,y,z |
1_555 |
15 |
8 |
37182 |
33.7 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.001 |
Average: |
34.7 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.001 |
41 |
122 |
|
[NET]K:1098 |
4 |
1 |
308 |
f |
[CL]K:1088 |
x,y,z |
1_555 |
1 |
1 |
125 |
34.9 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.100 |
123 |
|
[NET]E:1098 |
3 |
1 |
311 |
f |
[CL]E:1088 |
x,y,z |
1_555 |
1 |
1 |
125 |
33.7 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.100 |
124 |
|
[NET]B:1096 |
4 |
1 |
310 |
f |
[CL]B:1087 |
x,y,z |
1_555 |
1 |
1 |
125 |
32.8 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.100 |
125 |
|
[NET]H:1095 |
3 |
1 |
311 |
f |
[CL]H:1086 |
x,y,z |
1_555 |
1 |
1 |
125 |
31.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.100 |
Average: |
33.2 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.100 |
42 |
126 |
|
[MN]H:1073 |
1 |
1 |
123 |
f |
H |
x,y,z |
1_555 |
15 |
9 |
37264 |
34.3 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
127 |
|
[MN]K:1073 |
1 |
1 |
123 |
f |
K |
x,y,z |
1_555 |
14 |
9 |
37182 |
33.6 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
128 |
|
[MN]B:1073 |
1 |
1 |
123 |
f |
B |
x,y,z |
1_555 |
16 |
9 |
37077 |
32.8 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.000 |
129 |
|
[MN]E:1073 |
1 |
1 |
123 |
f |
E |
x,y,z |
1_555 |
14 |
9 |
36754 |
32.6 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
33.3 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
43 |
130 |
|
I |
5 |
2 |
15316 |
◊ |
E |
-x+1/2,-y+1,z-1/2 |
2_564 |
5 |
2 |
36754 |
33.6 |
0.9 |
0.784 |
0 |
0 |
0 |
0.000 |
44 |
131 |
|
[ADP]B:1094 |
3 |
1 |
540 |
◊ |
[K]B:1081 |
x,y,z |
1_555 |
1 |
1 |
216 |
32.2 |
-17.4 |
0.000 |
0 |
0 |
0 |
0.000 |
132 |
|
[ADP]H:1093 |
3 |
1 |
543 |
◊ |
[K]H:1081 |
x,y,z |
1_555 |
1 |
1 |
216 |
32.0 |
-16.9 |
0.000 |
0 |
0 |
0 |
0.000 |
133 |
|
[ADP]E:1096 |
3 |
1 |
543 |
◊ |
[K]E:1081 |
x,y,z |
1_555 |
1 |
1 |
216 |
31.4 |
-17.2 |
0.000 |
0 |
0 |
0 |
0.000 |
134 |
|
[ADP]K:1096 |
3 |
1 |
541 |
◊ |
[K]K:1081 |
x,y,z |
1_555 |
1 |
1 |
216 |
30.5 |
-16.2 |
0.000 |
0 |
0 |
0 |
0.000 |
135 |
|
[ADP]B:1093 |
3 |
1 |
549 |
◊ |
[K]B:1075 |
x,y,z |
1_555 |
1 |
1 |
216 |
28.9 |
-17.5 |
0.000 |
0 |
0 |
0 |
0.000 |
136 |
|
[ADP]K:1095 |
3 |
1 |
549 |
◊ |
[K]K:1075 |
x,y,z |
1_555 |
1 |
1 |
216 |
28.4 |
-17.1 |
0.000 |
0 |
0 |
0 |
0.000 |
137 |
|
[ADP]H:1092 |
3 |
1 |
548 |
◊ |
[K]H:1075 |
x,y,z |
1_555 |
1 |
1 |
216 |
28.0 |
-16.5 |
0.000 |
0 |
0 |
0 |
0.000 |
138 |
|
[ADP]E:1095 |
3 |
1 |
548 |
◊ |
[K]E:1075 |
x,y,z |
1_555 |
1 |
1 |
216 |
26.2 |
-14.8 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
29.7 |
-16.7 |
0.000 |
0 |
0 |
0 |
0.000 |
45 |
139 |
|
[PO4]H:1078 |
5 |
1 |
185 |
f |
[K]H:1077 |
x,y,z |
1_555 |
1 |
1 |
216 |
28.8 |
-15.9 |
0.000 |
0 |
0 |
0 |
0.011 |
140 |
|
[PO4]E:1078 |
4 |
1 |
186 |
f |
[K]E:1077 |
x,y,z |
1_555 |
1 |
1 |
216 |
28.8 |
-15.9 |
0.000 |
0 |
0 |
0 |
0.011 |
141 |
|
[PO4]K:1078 |
4 |
1 |
185 |
f |
[K]K:1077 |
x,y,z |
1_555 |
1 |
1 |
216 |
28.6 |
-16.0 |
0.000 |
0 |
0 |
0 |
0.011 |
142 |
|
[PO4]B:1078 |
4 |
1 |
187 |
f |
[K]B:1077 |
x,y,z |
1_555 |
1 |
1 |
216 |
28.6 |
-15.8 |
0.000 |
0 |
0 |
0 |
0.011 |
Average: |
28.7 |
-15.9 |
0.000 |
0 |
0 |
0 |
0.011 |
46 |
143 |
|
[CL]C:384 |
1 |
1 |
125 |
f |
[K]C:383 |
x,y,z |
1_555 |
1 |
1 |
216 |
28.6 |
-17.4 |
0.000 |
0 |
0 |
0 |
0.022 |
47 |
144 |
|
[K]E:1085 |
1 |
1 |
216 |
f |
[MN]E:1080 |
x,y,z |
1_555 |
1 |
1 |
123 |
26.8 |
-15.0 |
0.000 |
0 |
0 |
0 |
0.004 |
48 |
145 |
|
[ADP]B:1093 |
4 |
1 |
549 |
◊ |
[PO4]B:1078 |
x,y,z |
1_555 |
4 |
1 |
187 |
26.8 |
-2.6 |
0.504 |
0 |
0 |
0 |
0.000 |
146 |
|
[ADP]H:1092 |
5 |
1 |
548 |
◊ |
[PO4]H:1078 |
x,y,z |
1_555 |
4 |
1 |
185 |
26.3 |
-2.4 |
0.576 |
0 |
0 |
0 |
0.000 |
147 |
|
[ADP]E:1095 |
5 |
1 |
548 |
◊ |
[PO4]E:1078 |
x,y,z |
1_555 |
4 |
1 |
186 |
26.2 |
-2.4 |
0.577 |
0 |
0 |
0 |
0.000 |
Average: |
26.4 |
-2.5 |
0.553 |
0 |
0 |
0 |
0.000 |
49 |
148 |
|
[ADP]K:1095 |
5 |
1 |
549 |
◊ |
[PO4]K:1078 |
x,y,z |
1_555 |
4 |
1 |
185 |
26.4 |
-2.4 |
0.577 |
0 |
0 |
0 |
0.000 |
50 |
149 |
|
[CL]F:384 |
1 |
1 |
125 |
f |
[K]F:383 |
x,y,z |
1_555 |
1 |
1 |
216 |
26.3 |
-16.3 |
0.000 |
0 |
0 |
0 |
0.021 |
51 |
150 |
|
[K]K:1084 |
1 |
1 |
216 |
f |
[MN]K:1080 |
x,y,z |
1_555 |
1 |
1 |
123 |
25.8 |
-14.5 |
0.000 |
0 |
0 |
0 |
0.006 |
52 |
151 |
|
[CL]L:384 |
1 |
1 |
125 |
f |
[K]L:383 |
x,y,z |
1_555 |
1 |
1 |
216 |
25.6 |
-15.8 |
0.000 |
0 |
0 |
0 |
0.020 |
53 |
152 |
|
[CL]I:384 |
1 |
1 |
125 |
f |
[K]I:383 |
x,y,z |
1_555 |
1 |
1 |
216 |
25.6 |
-15.8 |
0.000 |
0 |
0 |
0 |
0.020 |
54 |
153 |
|
[CL]F:384 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
3 |
2 |
36754 |
24.3 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.000 |
154 |
|
[CL]I:384 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
37264 |
24.2 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.000 |
155 |
|
[CL]C:384 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
37077 |
23.8 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.000 |
156 |
|
[CL]L:384 |
1 |
1 |
125 |
◊ |
K |
x,y,z |
1_555 |
5 |
2 |
37182 |
23.4 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
23.9 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.000 |
55 |
157 |
|
[ADP]B:1093 |
3 |
1 |
549 |
◊ |
[K]B:1077 |
x,y,z |
1_555 |
1 |
1 |
216 |
22.8 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.000 |
158 |
|
[ADP]E:1095 |
3 |
1 |
548 |
◊ |
[K]E:1077 |
x,y,z |
1_555 |
1 |
1 |
216 |
22.3 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.000 |
159 |
|
[ADP]H:1092 |
3 |
1 |
548 |
◊ |
[K]H:1077 |
x,y,z |
1_555 |
1 |
1 |
216 |
22.3 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.000 |
160 |
|
[ADP]K:1095 |
3 |
1 |
549 |
◊ |
[K]K:1077 |
x,y,z |
1_555 |
1 |
1 |
216 |
21.9 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
22.3 |
-11.6 |
0.000 |
0 |
0 |
0 |
0.000 |
56 |
161 |
|
[K]K:1076 |
1 |
1 |
216 |
f |
[MN]K:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
22.1 |
-13.6 |
0.000 |
0 |
0 |
0 |
0.100 |
57 |
162 |
|
[K]B:1076 |
1 |
1 |
216 |
f |
[MN]B:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
22.0 |
-13.4 |
0.000 |
0 |
0 |
0 |
0.100 |
58 |
163 |
|
[K]H:1076 |
1 |
1 |
216 |
f |
[MN]H:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
21.5 |
-13.2 |
0.000 |
0 |
0 |
0 |
0.100 |
59 |
164 |
|
[K]E:1076 |
1 |
1 |
216 |
f |
[MN]E:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
21.2 |
-13.1 |
0.000 |
0 |
0 |
0 |
0.100 |
60 |
165 |
|
[K]H:1077 |
1 |
1 |
216 |
f |
[MN]H:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
21.1 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.008 |
61 |
166 |
|
[K]K:1077 |
1 |
1 |
216 |
f |
[MN]K:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
20.7 |
-11.8 |
0.000 |
0 |
0 |
0 |
0.005 |
62 |
167 |
|
[K]B:1077 |
1 |
1 |
216 |
f |
[MN]B:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
20.4 |
-11.8 |
0.000 |
0 |
0 |
0 |
0.008 |
63 |
168 |
|
[MN]H:1080 |
1 |
1 |
123 |
f |
[MN]H:1079 |
x,y,z |
1_555 |
1 |
1 |
123 |
20.3 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.000 |
64 |
169 |
|
[K]E:1077 |
1 |
1 |
216 |
f |
[MN]E:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
20.3 |
-11.6 |
0.000 |
0 |
0 |
0 |
0.003 |
65 |
170 |
|
[ADP]B:1093 |
3 |
1 |
549 |
◊ |
[K]B:1076 |
x,y,z |
1_555 |
1 |
1 |
216 |
20.2 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.000 |
171 |
|
[ADP]H:1092 |
3 |
1 |
548 |
◊ |
[K]H:1076 |
x,y,z |
1_555 |
1 |
1 |
216 |
19.1 |
-10.2 |
0.000 |
0 |
0 |
0 |
0.000 |
172 |
|
[ADP]K:1095 |
3 |
1 |
549 |
◊ |
[K]K:1076 |
x,y,z |
1_555 |
1 |
1 |
216 |
19.1 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.000 |
173 |
|
[ADP]E:1095 |
3 |
1 |
548 |
◊ |
[K]E:1076 |
x,y,z |
1_555 |
1 |
1 |
216 |
18.2 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.000 |
174 |
|
[ADP]E:1096 |
6 |
1 |
543 |
◊ |
[K]E:1085 |
x,y,z |
1_555 |
1 |
1 |
216 |
16.5 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.000 |
175 |
|
[ADP]K:1096 |
1 |
1 |
541 |
◊ |
[K]K:1084 |
x,y,z |
1_555 |
1 |
1 |
216 |
10.3 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
17.2 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.000 |
66 |
176 |
|
[PO4]K:1078 |
4 |
1 |
185 |
f |
[MN]K:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
18.4 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.001 |
177 |
|
[PO4]B:1078 |
4 |
1 |
187 |
f |
[MN]B:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
18.2 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.001 |
178 |
|
[PO4]E:1078 |
4 |
1 |
186 |
f |
[MN]E:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
18.2 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.001 |
179 |
|
[PO4]H:1078 |
4 |
1 |
185 |
f |
[MN]H:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
17.8 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.001 |
Average: |
18.2 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.001 |
67 |
180 |
|
[PO4]E:1078 |
3 |
1 |
186 |
f |
[MN]E:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
18.4 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.000 |
181 |
|
[PO4]H:1078 |
3 |
1 |
185 |
f |
[MN]H:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
18.0 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.000 |
182 |
|
[PO4]B:1078 |
3 |
1 |
187 |
f |
[MN]B:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
18.0 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.000 |
183 |
|
[PO4]K:1078 |
3 |
1 |
185 |
f |
[MN]K:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
17.9 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
18.1 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.000 |
68 |
184 |
|
[MN]B:1080 |
1 |
1 |
123 |
f |
[MN]B:1079 |
x,y,z |
1_555 |
1 |
1 |
123 |
18.1 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.000 |
69 |
185 |
|
[MN]K:1080 |
1 |
1 |
123 |
f |
[MN]K:1079 |
x,y,z |
1_555 |
1 |
1 |
123 |
17.0 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.000 |
70 |
186 |
|
[MN]E:1080 |
1 |
1 |
123 |
f |
[MN]E:1079 |
x,y,z |
1_555 |
1 |
1 |
123 |
16.1 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.000 |
71 |
187 |
|
[MN]B:1074 |
1 |
1 |
123 |
f |
[MN]B:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
11.1 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.000 |
72 |
188 |
|
[MN]E:1074 |
1 |
1 |
123 |
f |
[MN]E:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
11.1 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.000 |
73 |
189 |
|
[MN]H:1074 |
1 |
1 |
123 |
f |
[MN]H:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
10.9 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.000 |
74 |
190 |
|
[MN]K:1074 |
1 |
1 |
123 |
f |
[MN]K:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
10.9 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.000 |
75 |
191 |
|
[K]H:1077 |
1 |
1 |
216 |
f |
[MN]H:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
9.0 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.000 |
76 |
192 |
|
[PO4]E:1078 |
1 |
1 |
186 |
f |
[K]E:1076 |
x,y,z |
1_555 |
1 |
1 |
216 |
8.7 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.000 |
193 |
|
[PO4]B:1078 |
1 |
1 |
187 |
f |
[K]B:1076 |
x,y,z |
1_555 |
1 |
1 |
216 |
8.4 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.000 |
194 |
|
[PO4]K:1078 |
1 |
1 |
185 |
f |
[K]K:1076 |
x,y,z |
1_555 |
1 |
1 |
216 |
8.3 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.000 |
195 |
|
[PO4]H:1078 |
1 |
1 |
185 |
f |
[K]H:1076 |
x,y,z |
1_555 |
1 |
1 |
216 |
8.3 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
8.4 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.000 |
77 |
196 |
|
C |
2 |
1 |
15334 |
◊ |
I |
-x+1,y-1/2,-z-1/2 |
3_644 |
1 |
1 |
15316 |
8.4 |
0.2 |
0.577 |
0 |
0 |
0 |
0.000 |
78 |
197 |
|
[K]K:1077 |
1 |
1 |
216 |
f |
[MN]K:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
8.1 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.000 |
79 |
198 |
|
[K]E:1077 |
1 |
1 |
216 |
f |
[MN]E:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
7.9 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.000 |
80 |
199 |
|
[K]B:1077 |
1 |
1 |
216 |
f |
[MN]B:1073 |
x,y,z |
1_555 |
1 |
1 |
123 |
7.3 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.000 |
81 |
200 |
|
[K]E:1085 |
1 |
1 |
216 |
f |
[MN]E:1079 |
x,y,z |
1_555 |
1 |
1 |
123 |
5.3 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.000 |
82 |
201 |
|
[K]K:1084 |
1 |
1 |
216 |
f |
[MN]K:1079 |
x,y,z |
1_555 |
1 |
1 |
123 |
5.0 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.000 |
83 |
202 |
|
[K]B:1076 |
1 |
1 |
216 |
f |
[MN]B:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
3.5 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.000 |
84 |
203 |
|
K |
4 |
3 |
37182 |
◊ |
H |
x-1/2,-y+1/2,-z |
4_455 |
3 |
2 |
37264 |
3.3 |
-0.1 |
0.537 |
0 |
0 |
0 |
0.000 |
85 |
204 |
|
[CL]H:1089 |
1 |
1 |
125 |
f |
[MN]H:1080 |
x,y,z |
1_555 |
1 |
1 |
123 |
3.2 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.000 |
86 |
205 |
|
[K]K:1076 |
1 |
1 |
216 |
f |
[MN]K:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
2.9 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.000 |
87 |
206 |
|
[K]E:1076 |
1 |
1 |
216 |
f |
[MN]E:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
2.9 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.000 |
88 |
207 |
|
[K]H:1076 |
1 |
1 |
216 |
f |
[MN]H:1074 |
x,y,z |
1_555 |
1 |
1 |
123 |
2.7 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.000 |
89 |
208 |
|
[CL]K:1091 |
1 |
1 |
125 |
f |
[MN]K:1080 |
x,y,z |
1_555 |
1 |
1 |
123 |
1.5 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
90 |
209 |
|
[CL]E:1092 |
1 |
1 |
125 |
f |
[MN]E:1080 |
x,y,z |
1_555 |
1 |
1 |
123 |
1.0 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
|