## |
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 |
458 |
116 |
18287 |
◊ |
A |
x,y,z |
1_555 |
460 |
115 |
18195 |
4383.8 |
-48.8 |
0.006 |
66 |
14 |
0 |
0.442 |
2 |
|
D |
464 |
114 |
18357 |
◊ |
C |
x,y,z |
1_555 |
447 |
117 |
18163 |
4361.4 |
-49.1 |
0.004 |
64 |
13 |
0 |
0.442 |
Average: |
4372.6 |
-48.9 |
0.005 |
65 |
14 |
0 |
0.442 |
2 |
3 |
|
C |
115 |
35 |
18163 |
◊ |
A |
x,y,z |
1_555 |
116 |
35 |
18195 |
1127.9 |
-4.5 |
0.531 |
13 |
8 |
0 |
0.115 |
4 |
|
D |
117 |
35 |
18357 |
◊ |
B |
x,y,z |
1_555 |
115 |
35 |
18287 |
1120.5 |
-3.5 |
0.581 |
18 |
8 |
0 |
0.115 |
Average: |
1124.2 |
-4.0 |
0.556 |
16 |
8 |
0 |
0.115 |
3 |
5 |
|
C |
38 |
8 |
18163 |
◊ |
B |
x-y,-y+1,-z+1/3 |
5_565 |
38 |
9 |
18287 |
330.3 |
0.4 |
0.695 |
3 |
0 |
0 |
0.000 |
6 |
|
D |
40 |
11 |
18357 |
◊ |
A |
x-y,-y+1,-z+1/3 |
5_565 |
29 |
7 |
18195 |
292.8 |
0.6 |
0.717 |
3 |
0 |
0 |
0.000 |
Average: |
311.5 |
0.5 |
0.706 |
3 |
0 |
0 |
0.000 |
4 |
7 |
|
B |
35 |
9 |
18287 |
◊ |
D |
x-y,-y+1,-z+1/3 |
5_565 |
37 |
9 |
18357 |
281.3 |
-4.8 |
0.183 |
1 |
0 |
0 |
0.000 |
5 |
8 |
|
A |
24 |
6 |
18195 |
◊ |
D |
-y+1,x-y,z-1/3 |
2_654 |
33 |
10 |
18357 |
225.8 |
-0.5 |
0.605 |
5 |
4 |
0 |
0.000 |
6 |
9 |
|
D |
27 |
10 |
18357 |
◊ |
B |
x-y,-y+1,-z+1/3 |
5_565 |
24 |
9 |
18287 |
207.8 |
-2.3 |
0.348 |
2 |
0 |
0 |
0.000 |
7 |
10 |
|
[PMP]D:1274 |
16 |
1 |
402 |
◊ |
D |
x,y,z |
1_555 |
41 |
16 |
18357 |
157.1 |
1.0 |
0.633 |
5 |
0 |
0 |
0.013 |
11 |
|
[PMP]B:1272 |
16 |
1 |
399 |
◊ |
B |
x,y,z |
1_555 |
41 |
16 |
18287 |
156.8 |
1.0 |
0.652 |
5 |
0 |
0 |
0.013 |
12 |
|
[PMP]C:1273 |
16 |
1 |
401 |
◊ |
C |
x,y,z |
1_555 |
43 |
16 |
18163 |
156.1 |
0.7 |
0.591 |
3 |
0 |
0 |
0.013 |
13 |
|
[PMP]A:1271 |
16 |
1 |
401 |
◊ |
A |
x,y,z |
1_555 |
40 |
16 |
18195 |
153.3 |
0.7 |
0.605 |
4 |
0 |
0 |
0.013 |
Average: |
155.8 |
0.9 |
0.620 |
4 |
0 |
0 |
0.013 |
8 |
14 |
|
[PLP]B:1262 |
15 |
1 |
386 |
cf |
B |
x,y,z |
1_555 |
39 |
16 |
18287 |
147.3 |
1.1 |
0.640 |
4 |
0 |
0 |
0.013 |
15 |
|
[PLP]A:1261 |
15 |
1 |
389 |
cf |
A |
x,y,z |
1_555 |
42 |
18 |
18195 |
144.9 |
0.8 |
0.610 |
3 |
0 |
0 |
0.013 |
16 |
|
[PLP]C:1263 |
15 |
1 |
390 |
cf |
C |
x,y,z |
1_555 |
39 |
15 |
18163 |
143.4 |
0.7 |
0.583 |
3 |
0 |
0 |
0.013 |
17 |
|
[PLP]D:1264 |
15 |
1 |
387 |
cf |
D |
x,y,z |
1_555 |
40 |
17 |
18357 |
142.6 |
1.0 |
0.630 |
4 |
0 |
0 |
0.013 |
Average: |
144.6 |
0.9 |
0.616 |
4 |
0 |
0 |
0.013 |
9 |
18 |
|
[PMP]C:1273 |
16 |
1 |
401 |
◊ |
[PLP]C:1263 |
x,y,z |
1_555 |
15 |
1 |
390 |
117.4 |
-0.2 |
0.489 |
0 |
0 |
0 |
0.003 |
19 |
|
[PMP]D:1274 |
16 |
1 |
402 |
◊ |
[PLP]D:1264 |
x,y,z |
1_555 |
15 |
1 |
387 |
115.0 |
-0.3 |
0.518 |
0 |
0 |
0 |
0.003 |
20 |
|
[PMP]A:1271 |
16 |
1 |
401 |
◊ |
[PLP]A:1261 |
x,y,z |
1_555 |
15 |
1 |
389 |
113.8 |
-0.1 |
0.529 |
0 |
0 |
0 |
0.003 |
Average: |
115.4 |
-0.2 |
0.512 |
0 |
0 |
0 |
0.003 |
10 |
21 |
|
[PMP]B:1272 |
16 |
1 |
399 |
◊ |
[PLP]B:1262 |
x,y,z |
1_555 |
15 |
1 |
386 |
117.3 |
-0.1 |
0.518 |
0 |
0 |
0 |
0.000 |
11 |
22 |
|
[EDO]D:1222 |
4 |
1 |
180 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
18357 |
101.7 |
2.8 |
0.408 |
3 |
0 |
0 |
0.000 |
12 |
23 |
|
[EDO]B:1217 |
4 |
1 |
181 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
18287 |
101.1 |
3.0 |
0.428 |
3 |
0 |
0 |
0.000 |
13 |
24 |
|
[EDO]A:1225 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
17 |
8 |
18195 |
99.6 |
2.4 |
0.443 |
3 |
0 |
0 |
0.000 |
14 |
25 |
|
[EDO]C:1226 |
4 |
1 |
181 |
f |
C |
x,y,z |
1_555 |
14 |
6 |
18163 |
97.9 |
2.4 |
0.424 |
3 |
0 |
0 |
0.000 |
15 |
26 |
|
[EDO]B:1229 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
18 |
7 |
18287 |
97.3 |
3.6 |
0.745 |
2 |
0 |
0 |
0.000 |
16 |
27 |
|
[EDO]C:1230 |
4 |
1 |
180 |
◊ |
C |
x,y,z |
1_555 |
20 |
8 |
18163 |
92.1 |
3.4 |
0.524 |
3 |
0 |
0 |
0.000 |
17 |
28 |
|
[EDO]D:1231 |
4 |
1 |
181 |
◊ |
D |
x,y,z |
1_555 |
17 |
7 |
18357 |
88.8 |
3.4 |
0.729 |
4 |
0 |
0 |
0.000 |
18 |
29 |
|
[EDO]A:1232 |
4 |
1 |
182 |
◊ |
A |
x,y,z |
1_555 |
19 |
7 |
18195 |
86.4 |
3.2 |
0.718 |
0 |
0 |
0 |
0.000 |
19 |
30 |
|
[SO4]D:1206 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
18357 |
84.5 |
-7.9 |
0.979 |
3 |
0 |
0 |
0.082 |
20 |
31 |
|
D |
12 |
6 |
18357 |
◊ |
[EDO]A:1228 |
x-y,-y+1,-z+1/3 |
5_565 |
4 |
1 |
182 |
82.1 |
2.7 |
0.461 |
0 |
0 |
0 |
0.000 |
21 |
32 |
|
[SO4]B:1202 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
6 |
4 |
18287 |
77.4 |
-6.7 |
0.987 |
4 |
0 |
0 |
0.076 |
22 |
33 |
|
A |
10 |
3 |
18195 |
◊ |
A |
y,x,-z |
4_555 |
11 |
3 |
18195 |
75.9 |
-2.0 |
0.200 |
0 |
0 |
0 |
0.000 |
23 |
34 |
|
[EDO]D:1227 |
4 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
18357 |
75.5 |
1.6 |
0.256 |
1 |
0 |
0 |
0.000 |
24 |
35 |
|
[EDO]D:1220 |
4 |
1 |
181 |
f |
D |
x,y,z |
1_555 |
15 |
9 |
18357 |
75.4 |
1.4 |
0.329 |
3 |
0 |
0 |
0.000 |
25 |
36 |
|
[EDO]C:1224 |
4 |
1 |
181 |
f |
C |
x,y,z |
1_555 |
14 |
8 |
18163 |
75.3 |
1.5 |
0.319 |
4 |
0 |
0 |
0.003 |
26 |
37 |
|
[SO4]A:1201 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
18195 |
74.2 |
-10.5 |
0.734 |
3 |
0 |
0 |
0.118 |
27 |
38 |
|
[EDO]B:1216 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
14 |
8 |
18287 |
74.1 |
1.5 |
0.333 |
4 |
0 |
0 |
0.003 |
28 |
39 |
|
[SO4]A:1212 |
5 |
1 |
187 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
18195 |
73.7 |
-7.7 |
0.933 |
3 |
0 |
0 |
0.050 |
29 |
40 |
|
[EDO]A:1218 |
4 |
1 |
181 |
◊ |
A |
x,y,z |
1_555 |
9 |
6 |
18195 |
73.1 |
1.7 |
0.242 |
1 |
0 |
0 |
0.000 |
41 |
|
[EDO]B:1219 |
4 |
1 |
181 |
◊ |
D |
x,y,z |
1_555 |
11 |
6 |
18357 |
67.5 |
1.5 |
0.248 |
2 |
0 |
0 |
0.000 |
Average: |
70.3 |
1.6 |
0.245 |
2 |
0 |
0 |
0.000 |
30 |
42 |
|
[EDO]A:1223 |
4 |
1 |
181 |
f |
A |
x,y,z |
1_555 |
13 |
7 |
18195 |
73.0 |
1.4 |
0.314 |
2 |
0 |
0 |
0.000 |
31 |
43 |
|
[SO4]C:1210 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
18163 |
72.6 |
-9.8 |
0.844 |
4 |
0 |
0 |
0.115 |
32 |
44 |
|
[EDO]A:1218 |
4 |
1 |
181 |
f |
C |
x,y,z |
1_555 |
9 |
6 |
18163 |
72.6 |
1.6 |
0.238 |
2 |
0 |
0 |
0.000 |
45 |
|
[EDO]B:1219 |
4 |
1 |
181 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
18287 |
66.8 |
1.4 |
0.235 |
2 |
0 |
0 |
0.000 |
Average: |
69.7 |
1.5 |
0.237 |
2 |
0 |
0 |
0.000 |
33 |
46 |
|
[EDO]D:1221 |
4 |
1 |
181 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
18163 |
72.1 |
1.4 |
0.208 |
1 |
0 |
0 |
0.000 |
34 |
47 |
|
[SO4]B:1208 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
18287 |
72.1 |
-9.5 |
0.874 |
4 |
0 |
0 |
0.100 |
35 |
48 |
|
[SO4]A:1207 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
18195 |
71.9 |
-9.9 |
0.862 |
4 |
0 |
0 |
0.116 |
36 |
49 |
|
[SO4]C:1204 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
13 |
4 |
18163 |
71.6 |
-10.2 |
0.761 |
4 |
0 |
0 |
0.120 |
37 |
50 |
|
[EDO]D:1221 |
4 |
1 |
181 |
◊ |
D |
x,y,z |
1_555 |
14 |
5 |
18357 |
71.5 |
1.5 |
0.215 |
1 |
0 |
0 |
0.000 |
38 |
51 |
|
[SO4]D:1205 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
18357 |
71.2 |
-9.7 |
0.768 |
3 |
0 |
0 |
0.099 |
39 |
52 |
|
[SO4]D:1209 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
18357 |
71.0 |
-9.1 |
0.850 |
4 |
0 |
0 |
0.097 |
40 |
53 |
|
[SO4]C:1215 |
5 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
10 |
4 |
18357 |
70.4 |
-7.7 |
0.922 |
4 |
0 |
0 |
0.049 |
41 |
54 |
|
[SO4]B:1203 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
18287 |
69.9 |
-10.1 |
0.702 |
2 |
0 |
0 |
0.098 |
42 |
55 |
|
[SO4]A:1213 |
5 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
10 |
3 |
18287 |
66.9 |
-6.9 |
0.936 |
5 |
0 |
0 |
0.050 |
43 |
56 |
|
[SO4]D:1214 |
5 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
18163 |
66.1 |
-6.4 |
0.928 |
3 |
0 |
0 |
0.040 |
44 |
57 |
|
[EDO]D:1227 |
4 |
1 |
182 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
18287 |
64.8 |
1.4 |
0.249 |
0 |
0 |
0 |
0.000 |
45 |
58 |
|
[SO4]A:1213 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
13 |
7 |
18195 |
63.5 |
-10.1 |
0.653 |
3 |
0 |
0 |
0.114 |
46 |
59 |
|
[SO4]C:1215 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
14 |
7 |
18163 |
62.6 |
-9.7 |
0.650 |
4 |
0 |
0 |
0.114 |
47 |
60 |
|
[EDO]A:1223 |
4 |
1 |
181 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
18287 |
62.2 |
1.7 |
0.349 |
0 |
0 |
0 |
0.000 |
48 |
61 |
|
[EDO]C:1224 |
4 |
1 |
181 |
◊ |
D |
x,y,z |
1_555 |
8 |
4 |
18357 |
61.0 |
1.6 |
0.187 |
0 |
0 |
0 |
0.000 |
49 |
62 |
|
[EDO]B:1216 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
18195 |
61.0 |
1.8 |
0.365 |
0 |
0 |
0 |
0.000 |
50 |
63 |
|
[EDO]D:1220 |
4 |
1 |
181 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
18163 |
59.7 |
1.7 |
0.370 |
0 |
0 |
0 |
0.000 |
51 |
64 |
|
[SO4]D:1214 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
14 |
7 |
18357 |
59.2 |
-9.1 |
0.676 |
4 |
0 |
0 |
0.097 |
52 |
65 |
|
[SO4]A:1212 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
18287 |
58.4 |
-9.1 |
0.641 |
4 |
0 |
0 |
0.097 |
53 |
66 |
|
[PMP]B:1272 |
7 |
1 |
399 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
18195 |
52.4 |
-1.9 |
0.335 |
2 |
0 |
0 |
0.057 |
67 |
|
[PMP]C:1273 |
7 |
1 |
401 |
f |
D |
x,y,z |
1_555 |
9 |
4 |
18357 |
52.0 |
-2.0 |
0.320 |
2 |
0 |
0 |
0.057 |
68 |
|
[PMP]D:1274 |
7 |
1 |
402 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
18163 |
51.6 |
-2.0 |
0.334 |
2 |
0 |
0 |
0.057 |
69 |
|
[PMP]A:1271 |
7 |
1 |
401 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
18287 |
50.6 |
-1.9 |
0.329 |
2 |
0 |
0 |
0.057 |
Average: |
51.7 |
-2.0 |
0.329 |
2 |
0 |
0 |
0.057 |
54 |
70 |
|
[PLP]C:1263 |
6 |
1 |
390 |
◊ |
D |
x,y,z |
1_555 |
9 |
4 |
18357 |
52.3 |
-1.9 |
0.334 |
2 |
0 |
0 |
0.032 |
71 |
|
[PLP]A:1261 |
6 |
1 |
389 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
18287 |
50.4 |
-2.0 |
0.321 |
2 |
0 |
0 |
0.032 |
72 |
|
[PLP]D:1264 |
5 |
1 |
387 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
18163 |
49.9 |
-1.9 |
0.322 |
2 |
0 |
0 |
0.032 |
73 |
|
[PLP]B:1262 |
5 |
1 |
386 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
18195 |
49.9 |
-1.9 |
0.312 |
2 |
0 |
0 |
0.032 |
Average: |
50.6 |
-2.0 |
0.322 |
2 |
0 |
0 |
0.032 |
55 |
74 |
|
[EDO]A:1225 |
3 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
18287 |
50.3 |
1.9 |
0.323 |
1 |
0 |
0 |
0.000 |
56 |
75 |
|
[EDO]C:1226 |
3 |
1 |
181 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
18357 |
48.7 |
1.7 |
0.319 |
1 |
0 |
0 |
0.000 |
57 |
76 |
|
[EDO]A:1228 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
8 |
2 |
18195 |
46.2 |
0.9 |
0.761 |
1 |
0 |
0 |
0.000 |
58 |
77 |
|
[SO4]A:1207 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
5 |
1 |
18163 |
45.8 |
-4.4 |
0.943 |
0 |
0 |
0 |
0.044 |
59 |
78 |
|
[SO4]D:1211 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
6 |
1 |
18163 |
44.6 |
-5.7 |
0.650 |
0 |
0 |
0 |
0.057 |
60 |
79 |
|
[SO4]C:1210 |
4 |
1 |
187 |
◊ |
A |
x,y,z |
1_555 |
6 |
1 |
18195 |
42.9 |
-3.6 |
0.961 |
1 |
0 |
0 |
0.040 |
61 |
80 |
|
[SO4]D:1209 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
18287 |
39.7 |
-3.9 |
0.932 |
1 |
0 |
0 |
0.039 |
62 |
81 |
|
[SO4]B:1208 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
18357 |
39.3 |
-3.6 |
0.964 |
2 |
0 |
0 |
0.040 |
63 |
82 |
|
A |
5 |
3 |
18195 |
◊ |
[SO4]D:1211 |
-y+1,x-y,z-1/3 |
2_654 |
4 |
1 |
186 |
34.4 |
-3.8 |
0.865 |
1 |
0 |
0 |
0.000 |
64 |
83 |
|
[SO4]D:1211 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
18357 |
32.1 |
-3.3 |
0.972 |
1 |
0 |
0 |
0.019 |
65 |
84 |
|
D |
4 |
3 |
18357 |
◊ |
A |
x,y,z |
1_555 |
4 |
3 |
18195 |
29.4 |
-0.0 |
0.621 |
0 |
0 |
0 |
0.000 |
85 |
|
C |
3 |
2 |
18163 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
18287 |
25.8 |
-0.0 |
0.601 |
0 |
0 |
0 |
0.000 |
Average: |
27.6 |
-0.0 |
0.611 |
0 |
0 |
0 |
0.000 |
66 |
86 |
|
[PMP]A:1271 |
2 |
1 |
401 |
f |
[EDO]A:1232 |
x,y,z |
1_555 |
4 |
1 |
182 |
24.3 |
0.8 |
0.763 |
1 |
0 |
0 |
0.000 |
67 |
87 |
|
[EDO]D:1227 |
2 |
1 |
182 |
◊ |
[EDO]B:1219 |
x,y,z |
1_555 |
2 |
1 |
181 |
23.9 |
1.6 |
0.500 |
0 |
0 |
0 |
0.000 |
68 |
88 |
|
B |
5 |
2 |
18287 |
◊ |
B |
y,x,-z |
4_555 |
5 |
2 |
18287 |
23.2 |
0.2 |
0.705 |
0 |
0 |
0 |
0.000 |
69 |
89 |
|
[PMP]D:1274 |
2 |
1 |
402 |
f |
[EDO]D:1231 |
x,y,z |
1_555 |
3 |
1 |
181 |
23.2 |
0.9 |
0.763 |
0 |
0 |
0 |
0.000 |
70 |
90 |
|
[PMP]C:1273 |
2 |
1 |
401 |
f |
[EDO]C:1230 |
x,y,z |
1_555 |
2 |
1 |
180 |
19.9 |
0.7 |
0.715 |
1 |
0 |
0 |
0.000 |
71 |
91 |
|
[EDO]C:1230 |
2 |
1 |
180 |
f |
[SO4]D:1214 |
x,y,z |
1_555 |
3 |
1 |
186 |
18.6 |
-1.6 |
0.996 |
1 |
0 |
0 |
0.019 |
72 |
92 |
|
[PLP]A:1261 |
4 |
1 |
389 |
◊ |
[EDO]A:1232 |
x,y,z |
1_555 |
2 |
1 |
182 |
18.1 |
0.8 |
0.778 |
0 |
0 |
0 |
0.000 |
73 |
93 |
|
[PMP]B:1272 |
2 |
1 |
399 |
f |
[EDO]B:1229 |
x,y,z |
1_555 |
3 |
1 |
183 |
17.2 |
0.7 |
0.715 |
0 |
0 |
0 |
0.000 |
74 |
94 |
|
[PLP]D:1264 |
4 |
1 |
387 |
◊ |
[EDO]D:1231 |
x,y,z |
1_555 |
2 |
1 |
181 |
16.2 |
0.8 |
0.761 |
0 |
0 |
0 |
0.000 |
75 |
95 |
|
[PMP]A:1271 |
3 |
1 |
401 |
f |
[SO4]A:1212 |
x,y,z |
1_555 |
4 |
1 |
187 |
15.3 |
-2.0 |
0.672 |
0 |
0 |
0 |
0.018 |
76 |
96 |
|
[EDO]B:1229 |
2 |
1 |
183 |
f |
[SO4]A:1213 |
x,y,z |
1_555 |
3 |
1 |
186 |
15.3 |
-1.3 |
0.996 |
0 |
0 |
0 |
0.013 |
77 |
97 |
|
[PMP]C:1273 |
3 |
1 |
401 |
f |
[SO4]D:1214 |
x,y,z |
1_555 |
1 |
1 |
186 |
14.3 |
-2.2 |
0.613 |
0 |
0 |
0 |
0.020 |
78 |
98 |
|
[PMP]D:1274 |
3 |
1 |
402 |
f |
[SO4]C:1215 |
x,y,z |
1_555 |
3 |
1 |
185 |
13.5 |
-1.9 |
0.687 |
0 |
0 |
0 |
0.019 |
79 |
99 |
|
[EDO]D:1222 |
1 |
1 |
180 |
f |
[SO4]D:1206 |
x,y,z |
1_555 |
3 |
1 |
186 |
12.2 |
-1.2 |
0.996 |
0 |
0 |
0 |
0.011 |
80 |
100 |
|
[PMP]B:1272 |
3 |
1 |
399 |
f |
[SO4]A:1213 |
x,y,z |
1_555 |
3 |
1 |
186 |
9.9 |
-1.5 |
0.687 |
0 |
0 |
0 |
0.015 |
81 |
101 |
|
[PLP]C:1263 |
2 |
1 |
390 |
◊ |
[SO4]D:1214 |
x,y,z |
1_555 |
1 |
1 |
186 |
9.7 |
-1.6 |
0.559 |
0 |
0 |
0 |
0.008 |
82 |
102 |
|
[PLP]C:1263 |
2 |
1 |
390 |
◊ |
[EDO]C:1230 |
x,y,z |
1_555 |
2 |
1 |
180 |
9.5 |
0.4 |
0.730 |
0 |
0 |
0 |
0.000 |
83 |
103 |
|
[PLP]B:1262 |
4 |
1 |
386 |
◊ |
[EDO]B:1229 |
x,y,z |
1_555 |
2 |
1 |
183 |
9.5 |
0.4 |
0.735 |
0 |
0 |
0 |
0.000 |
84 |
104 |
|
B |
3 |
2 |
18287 |
◊ |
A |
y,x,-z |
4_555 |
3 |
3 |
18195 |
9.3 |
0.1 |
0.696 |
0 |
0 |
0 |
0.000 |
85 |
105 |
|
[PLP]A:1261 |
2 |
1 |
389 |
◊ |
[SO4]A:1212 |
x,y,z |
1_555 |
2 |
1 |
187 |
9.2 |
-1.6 |
0.613 |
0 |
0 |
0 |
0.009 |
86 |
106 |
|
[SO4]B:1202 |
1 |
1 |
186 |
◊ |
D |
x-y,-y+1,-z+1/3 |
5_565 |
2 |
1 |
18357 |
8.6 |
-1.2 |
0.605 |
0 |
0 |
0 |
0.000 |
87 |
107 |
|
A |
3 |
1 |
18195 |
◊ |
D |
x-y,-y+1,-z+1/3 |
5_565 |
2 |
1 |
18357 |
7.7 |
0.1 |
0.706 |
0 |
0 |
0 |
0.000 |
108 |
|
B |
2 |
2 |
18287 |
◊ |
C |
x-y,-y+1,-z+1/3 |
5_565 |
3 |
2 |
18163 |
5.4 |
0.1 |
0.682 |
0 |
0 |
0 |
0.000 |
Average: |
6.6 |
0.1 |
0.694 |
0 |
0 |
0 |
0.000 |
88 |
109 |
|
[PLP]D:1264 |
1 |
1 |
387 |
◊ |
[SO4]C:1215 |
x,y,z |
1_555 |
2 |
1 |
185 |
7.5 |
-1.4 |
0.506 |
0 |
0 |
0 |
0.007 |
89 |
110 |
|
[EDO]A:1232 |
3 |
1 |
182 |
f |
[SO4]A:1212 |
x,y,z |
1_555 |
2 |
1 |
187 |
6.2 |
-0.7 |
0.980 |
0 |
0 |
0 |
0.006 |
90 |
111 |
|
[PLP]B:1262 |
1 |
1 |
386 |
◊ |
[SO4]A:1213 |
x,y,z |
1_555 |
2 |
1 |
186 |
5.9 |
-1.1 |
0.506 |
0 |
0 |
0 |
0.006 |
91 |
112 |
|
[EDO]D:1231 |
1 |
1 |
181 |
f |
[SO4]C:1215 |
x,y,z |
1_555 |
1 |
1 |
185 |
4.5 |
-0.5 |
0.894 |
0 |
0 |
0 |
0.005 |
92 |
113 |
|
[EDO]B:1217 |
1 |
1 |
181 |
f |
[SO4]B:1202 |
x,y,z |
1_555 |
1 |
1 |
186 |
3.7 |
-0.4 |
1.000 |
0 |
0 |
0 |
0.003 |
93 |
114 |
|
B |
2 |
1 |
18287 |
◊ |
[SO4]D:1206 |
x-y,-y+1,-z+1/3 |
5_565 |
1 |
1 |
186 |
3.7 |
-0.4 |
0.816 |
0 |
0 |
0 |
0.000 |
94 |
115 |
|
C |
1 |
1 |
18163 |
◊ |
A |
x-y,-y,-z+1/3 |
5_555 |
2 |
1 |
18195 |
1.8 |
0.0 |
0.713 |
0 |
0 |
0 |
0.000 |
|