## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
1 |
|
M |
469 |
118 |
18718 |
◊ |
L |
x,y,z |
1_555 |
459 |
107 |
17537 |
4112.1 |
-63.5 |
0.903 |
50 |
13 |
0 |
0.000 |
2 |
|
M |
258 |
64 |
18718 |
◊ |
H |
x,y,z |
1_555 |
284 |
81 |
14552 |
2609.6 |
-19.9 |
0.874 |
37 |
14 |
0 |
0.458 |
3 |
|
L |
154 |
38 |
17537 |
◊ |
H |
x,y,z |
1_555 |
177 |
57 |
14552 |
1493.3 |
-17.5 |
0.624 |
15 |
2 |
0 |
0.374 |
4 |
|
[SPO]M:1313 |
41 |
1 |
1153 |
f |
M |
x,y,z |
1_555 |
99 |
29 |
18718 |
733.0 |
-7.6 |
0.534 |
1 |
0 |
0 |
0.141 |
5 |
|
[BCL]M:1304 |
58 |
1 |
1375 |
f |
M |
x,y,z |
1_555 |
78 |
30 |
18718 |
564.6 |
-10.0 |
0.492 |
1 |
0 |
0 |
0.182 |
6 |
|
[BCL]L:1289 |
58 |
1 |
1328 |
f |
L |
x,y,z |
1_555 |
87 |
28 |
17537 |
533.6 |
-8.4 |
0.648 |
2 |
0 |
0 |
0.142 |
7 |
|
[BPH]L:1287 |
52 |
1 |
1352 |
◊ |
L |
x,y,z |
1_555 |
85 |
28 |
17537 |
511.6 |
-6.3 |
0.747 |
1 |
0 |
0 |
0.000 |
8 |
|
[CDL]M:1314 |
50 |
1 |
1712 |
◊ |
M |
x,y,z |
1_555 |
63 |
15 |
18718 |
506.9 |
-9.9 |
0.646 |
5 |
0 |
0 |
0.213 |
9 |
|
[BPH]M:1311 |
45 |
1 |
1337 |
◊ |
M |
x,y,z |
1_555 |
68 |
20 |
18718 |
479.6 |
-6.2 |
0.604 |
1 |
0 |
0 |
0.000 |
10 |
|
[U10]M:1312 |
36 |
1 |
1172 |
f |
M |
x,y,z |
1_555 |
67 |
20 |
18718 |
428.6 |
-6.0 |
0.796 |
2 |
0 |
0 |
0.120 |
11 |
|
[BCL]M:1303 |
41 |
1 |
1190 |
f |
M |
x,y,z |
1_555 |
41 |
17 |
18718 |
369.5 |
-9.5 |
0.170 |
0 |
0 |
0 |
0.166 |
12 |
|
L |
36 |
12 |
17537 |
◊ |
L |
y,x,-z-1 |
7_554 |
35 |
12 |
17537 |
315.4 |
-2.3 |
0.910 |
2 |
0 |
0 |
0.000 |
13 |
|
[BCL]L:1282 |
39 |
1 |
1191 |
f |
L |
x,y,z |
1_555 |
41 |
12 |
17537 |
296.1 |
-7.6 |
0.316 |
0 |
0 |
0 |
0.116 |
14 |
|
[UQ2]L:1288 |
21 |
1 |
590 |
f |
L |
x,y,z |
1_555 |
47 |
16 |
17537 |
295.3 |
-3.6 |
0.694 |
1 |
0 |
0 |
0.062 |
15 |
|
[CDL]M:1314 |
30 |
1 |
1712 |
◊ |
H |
x,y,z |
1_555 |
42 |
10 |
14552 |
291.2 |
-5.1 |
0.546 |
0 |
0 |
0 |
0.051 |
16 |
|
M |
29 |
8 |
18718 |
◊ |
H |
-x-1/2,y-1/2,-z-5/4 |
5_443 |
36 |
14 |
14552 |
291.1 |
-2.6 |
0.709 |
5 |
0 |
0 |
0.000 |
17 |
|
H |
25 |
11 |
14552 |
◊ |
M |
-y-1/2,x+1/2,z-1/4 |
3_454 |
30 |
8 |
18718 |
263.9 |
-3.8 |
0.417 |
3 |
0 |
0 |
0.000 |
18 |
|
[BPH]M:1311 |
34 |
1 |
1337 |
f |
L |
x,y,z |
1_555 |
31 |
9 |
17537 |
247.2 |
-7.9 |
0.274 |
0 |
0 |
0 |
0.121 |
19 |
|
[U10]M:1312 |
16 |
1 |
1172 |
◊ |
L |
x,y,z |
1_555 |
38 |
11 |
17537 |
239.3 |
-6.4 |
0.506 |
0 |
0 |
0 |
0.000 |
20 |
|
[LDA]M:1306 |
14 |
1 |
518 |
◊ |
M |
x,y,z |
1_555 |
35 |
8 |
18718 |
230.7 |
1.2 |
0.447 |
0 |
0 |
0 |
0.000 |
21 |
|
[BPH]L:1287 |
24 |
1 |
1352 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
33 |
1 |
1191 |
228.1 |
-0.6 |
0.674 |
0 |
0 |
0 |
0.000 |
22 |
|
[BCL]M:1303 |
30 |
1 |
1190 |
◊ |
L |
x,y,z |
1_555 |
34 |
8 |
17537 |
223.2 |
-4.1 |
0.593 |
2 |
0 |
0 |
0.000 |
23 |
|
[BPH]L:1287 |
35 |
1 |
1352 |
f |
M |
x,y,z |
1_555 |
36 |
10 |
18718 |
219.4 |
-7.3 |
0.257 |
0 |
0 |
0 |
0.127 |
24 |
|
L |
20 |
8 |
17537 |
◊ |
M |
-x-1/2,y-1/2,-z-5/4 |
5_443 |
24 |
11 |
18718 |
214.7 |
-3.6 |
0.520 |
1 |
0 |
0 |
0.000 |
25 |
|
[BPH]M:1311 |
36 |
1 |
1337 |
◊ |
[BCL]M:1304 |
x,y,z |
1_555 |
21 |
1 |
1375 |
213.8 |
0.4 |
0.779 |
0 |
0 |
0 |
0.000 |
26 |
|
[BCL]L:1282 |
27 |
1 |
1191 |
◊ |
M |
x,y,z |
1_555 |
29 |
9 |
18718 |
207.2 |
-2.7 |
0.508 |
0 |
0 |
0 |
0.000 |
27 |
|
[HTO]L:1291 |
10 |
1 |
324 |
f |
L |
x,y,z |
1_555 |
32 |
12 |
17537 |
194.9 |
4.2 |
0.298 |
0 |
0 |
0 |
0.000 |
28 |
|
[LDA]M:1305 |
13 |
1 |
523 |
f |
M |
x,y,z |
1_555 |
28 |
10 |
18718 |
187.0 |
-1.5 |
0.198 |
0 |
0 |
0 |
0.027 |
29 |
|
[LDA]L:1283 |
14 |
1 |
503 |
◊ |
L |
x,y,z |
1_555 |
25 |
8 |
17537 |
178.2 |
0.2 |
0.298 |
0 |
0 |
0 |
0.000 |
30 |
|
[BCL]L:1289 |
25 |
1 |
1328 |
f |
[BCL]L:1282 |
x,y,z |
1_555 |
23 |
1 |
1191 |
174.3 |
0.1 |
0.700 |
0 |
0 |
0 |
0.000 |
31 |
|
[BCL]L:1289 |
20 |
1 |
1328 |
◊ |
[BPH]L:1287 |
x,y,z |
1_555 |
35 |
1 |
1352 |
172.6 |
0.2 |
0.752 |
0 |
0 |
0 |
0.000 |
32 |
|
[BCL]M:1304 |
27 |
1 |
1375 |
f |
[BCL]M:1303 |
x,y,z |
1_555 |
24 |
1 |
1190 |
171.3 |
-0.7 |
0.699 |
0 |
0 |
0 |
0.012 |
33 |
|
[LDA]M:1307 |
14 |
1 |
505 |
f |
H |
x,y,z |
1_555 |
24 |
9 |
14552 |
167.8 |
-0.3 |
0.238 |
1 |
0 |
0 |
0.019 |
34 |
|
[LDA]L:1286 |
13 |
1 |
499 |
f |
L |
x,y,z |
1_555 |
24 |
9 |
17537 |
167.3 |
0.9 |
0.398 |
0 |
0 |
0 |
0.000 |
35 |
|
[SPO]M:1313 |
21 |
1 |
1153 |
f |
[BCL]M:1303 |
x,y,z |
1_555 |
22 |
1 |
1190 |
163.6 |
0.3 |
0.637 |
0 |
0 |
0 |
0.000 |
36 |
|
[BCL]M:1304 |
27 |
1 |
1375 |
◊ |
[BCL]L:1289 |
x,y,z |
1_555 |
28 |
1 |
1328 |
150.5 |
-3.6 |
0.515 |
0 |
0 |
0 |
0.000 |
37 |
|
[LDA]M:1309 |
13 |
1 |
518 |
f |
M |
x,y,z |
1_555 |
13 |
5 |
18718 |
148.9 |
1.0 |
0.163 |
0 |
0 |
0 |
0.000 |
38 |
|
L |
18 |
6 |
17537 |
◊ |
H |
-x-1/2,y-1/2,-z-5/4 |
5_443 |
18 |
6 |
14552 |
146.7 |
-1.4 |
0.710 |
0 |
0 |
0 |
0.000 |
39 |
|
[BCL]M:1304 |
17 |
1 |
1375 |
◊ |
L |
x,y,z |
1_555 |
21 |
8 |
17537 |
138.3 |
-2.1 |
0.606 |
0 |
0 |
0 |
0.000 |
40 |
|
[LDA]L:1284 |
10 |
1 |
517 |
◊ |
M |
x,y,z |
1_555 |
19 |
8 |
18718 |
135.6 |
0.7 |
0.384 |
0 |
0 |
0 |
0.000 |
41 |
|
[LDA]L:1285 |
12 |
1 |
477 |
f |
L |
x,y,z |
1_555 |
15 |
7 |
17537 |
134.0 |
-0.1 |
0.253 |
0 |
0 |
0 |
0.001 |
42 |
|
[BPH]M:1311 |
11 |
1 |
1337 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
25 |
1 |
1190 |
131.8 |
-0.1 |
0.686 |
0 |
0 |
0 |
0.000 |
43 |
|
[LDA]M:1307 |
13 |
1 |
505 |
◊ |
M |
x,y,z |
1_555 |
14 |
5 |
18718 |
114.0 |
1.8 |
0.423 |
1 |
0 |
0 |
0.000 |
44 |
|
[LDA]M:1305 |
12 |
1 |
523 |
◊ |
H |
x,y,z |
1_555 |
12 |
6 |
14552 |
111.6 |
-0.7 |
0.127 |
0 |
0 |
0 |
0.008 |
45 |
|
[LDA]M:1308 |
11 |
1 |
511 |
f |
[LDA]M:1307 |
x,y,z |
1_555 |
11 |
1 |
505 |
107.4 |
2.9 |
0.187 |
0 |
0 |
0 |
0.000 |
46 |
|
[BCL]L:1289 |
14 |
1 |
1328 |
◊ |
M |
x,y,z |
1_555 |
13 |
6 |
18718 |
105.5 |
-2.1 |
0.454 |
0 |
0 |
0 |
0.000 |
47 |
|
[U10]M:1312 |
14 |
1 |
1172 |
f |
[BPH]L:1287 |
x,y,z |
1_555 |
8 |
1 |
1352 |
96.8 |
-2.0 |
0.624 |
0 |
0 |
0 |
0.035 |
48 |
|
[GOL]L:1293 |
6 |
1 |
219 |
f |
L |
x,y,z |
1_555 |
15 |
8 |
17537 |
95.6 |
-0.3 |
0.751 |
4 |
0 |
0 |
0.031 |
49 |
|
[LDA]L:1284 |
9 |
1 |
517 |
f |
L |
x,y,z |
1_555 |
10 |
4 |
17537 |
90.0 |
1.3 |
0.409 |
0 |
0 |
0 |
0.000 |
50 |
|
[GOL]H:1252 |
6 |
1 |
219 |
f |
H |
x,y,z |
1_555 |
16 |
5 |
14552 |
89.6 |
-0.7 |
0.585 |
1 |
0 |
0 |
0.032 |
51 |
|
[BPH]M:1311 |
12 |
1 |
1337 |
◊ |
[LDA]M:1309 |
x,y,z |
1_555 |
9 |
1 |
518 |
89.4 |
0.5 |
0.334 |
0 |
0 |
0 |
0.000 |
52 |
|
[LDA]M:1309 |
9 |
1 |
518 |
◊ |
[LDA]L:1284 |
x,y,z |
1_555 |
10 |
1 |
517 |
85.8 |
3.5 |
0.248 |
0 |
0 |
0 |
0.000 |
53 |
|
[LDA]M:1305 |
11 |
1 |
523 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
11 |
1 |
1191 |
83.3 |
1.2 |
0.352 |
0 |
0 |
0 |
0.000 |
54 |
|
[GOL]H:1253 |
6 |
1 |
217 |
f |
H |
x,y,z |
1_555 |
13 |
5 |
14552 |
83.3 |
-0.5 |
0.558 |
1 |
0 |
0 |
0.025 |
55 |
|
[LDA]L:1285 |
8 |
1 |
477 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
12 |
1 |
1190 |
82.8 |
1.5 |
0.468 |
0 |
0 |
0 |
0.000 |
56 |
|
[CDL]M:1314 |
10 |
1 |
1712 |
◊ |
L |
x,y,z |
1_555 |
15 |
5 |
17537 |
77.7 |
0.2 |
0.858 |
0 |
0 |
0 |
0.000 |
57 |
|
[PO4]L:1290 |
5 |
1 |
187 |
f |
L |
x,y,z |
1_555 |
11 |
5 |
17537 |
77.2 |
-4.5 |
0.877 |
0 |
0 |
0 |
0.068 |
58 |
|
[UQ2]L:1288 |
7 |
1 |
590 |
f |
[LDA]L:1284 |
x,y,z |
1_555 |
6 |
1 |
517 |
71.9 |
0.2 |
0.345 |
0 |
0 |
0 |
0.000 |
59 |
|
[LDA]M:1308 |
7 |
1 |
511 |
◊ |
M |
x,y,z |
1_555 |
10 |
4 |
18718 |
71.5 |
1.5 |
0.508 |
0 |
0 |
0 |
0.000 |
60 |
|
[GOL]L:1292 |
5 |
1 |
219 |
f |
L |
x,y,z |
1_555 |
12 |
8 |
17537 |
71.3 |
-0.1 |
0.680 |
2 |
0 |
0 |
0.015 |
61 |
|
[GOL]H:1251 |
6 |
1 |
219 |
f |
H |
x,y,z |
1_555 |
9 |
4 |
14552 |
70.6 |
0.5 |
0.744 |
3 |
0 |
0 |
0.021 |
62 |
|
[LDA]L:1286 |
8 |
1 |
499 |
f |
[LDA]L:1285 |
x,y,z |
1_555 |
8 |
1 |
477 |
65.9 |
2.4 |
0.223 |
0 |
0 |
0 |
0.000 |
63 |
|
[U10]M:1312 |
7 |
1 |
1172 |
◊ |
[LDA]M:1308 |
x,y,z |
1_555 |
7 |
1 |
511 |
63.6 |
1.7 |
0.492 |
0 |
0 |
0 |
0.000 |
64 |
|
[GOL]L:1292 |
5 |
1 |
219 |
◊ |
H |
x,y,z |
1_555 |
8 |
4 |
14552 |
61.2 |
-0.6 |
0.485 |
0 |
0 |
0 |
0.009 |
65 |
|
[GOL]M:1315 |
5 |
1 |
218 |
f |
L |
x,y,z |
1_555 |
10 |
3 |
17537 |
59.8 |
-1.2 |
0.489 |
1 |
0 |
0 |
0.025 |
66 |
|
[UQ2]L:1288 |
5 |
1 |
590 |
◊ |
M |
x,y,z |
1_555 |
6 |
2 |
18718 |
58.9 |
-1.6 |
0.352 |
0 |
0 |
0 |
0.000 |
67 |
|
[LDA]L:1283 |
8 |
1 |
503 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
6 |
1 |
1191 |
58.5 |
0.5 |
0.281 |
0 |
0 |
0 |
0.000 |
68 |
|
[U10]M:1312 |
8 |
1 |
1172 |
◊ |
[LDA]M:1307 |
x,y,z |
1_555 |
5 |
1 |
505 |
54.2 |
-0.1 |
0.348 |
0 |
0 |
0 |
0.002 |
69 |
|
[LDA]M:1305 |
7 |
1 |
523 |
◊ |
[GOL]M:1315 |
x,y,z |
1_555 |
5 |
1 |
218 |
51.5 |
0.6 |
0.334 |
0 |
0 |
0 |
0.000 |
70 |
|
[LDA]M:1308 |
5 |
1 |
511 |
◊ |
L |
x,y,z |
1_555 |
5 |
2 |
17537 |
50.6 |
-0.5 |
0.231 |
0 |
0 |
0 |
0.008 |
71 |
|
[GOL]H:1254 |
4 |
1 |
217 |
f |
H |
x,y,z |
1_555 |
10 |
1 |
14552 |
49.0 |
-0.8 |
0.496 |
0 |
0 |
0 |
0.021 |
72 |
|
[FE]M:1310 |
1 |
1 |
137 |
◊ |
M |
x,y,z |
1_555 |
9 |
5 |
18718 |
48.0 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.000 |
73 |
|
[U10]M:1312 |
7 |
1 |
1172 |
◊ |
[BCL]L:1289 |
x,y,z |
1_555 |
3 |
1 |
1328 |
46.2 |
-0.4 |
0.714 |
0 |
0 |
0 |
0.000 |
74 |
|
[FE]M:1310 |
1 |
1 |
137 |
cf |
L |
x,y,z |
1_555 |
8 |
3 |
17537 |
45.6 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.104 |
75 |
|
[BCL]L:1282 |
9 |
1 |
1191 |
f |
[GOL]M:1315 |
x,y,z |
1_555 |
3 |
1 |
218 |
45.5 |
-1.1 |
0.382 |
0 |
0 |
0 |
0.017 |
76 |
|
[CDL]M:1314 |
7 |
1 |
1712 |
◊ |
[GOL]H:1251 |
x,y,z |
1_555 |
4 |
1 |
219 |
44.6 |
0.4 |
0.703 |
1 |
0 |
0 |
0.000 |
77 |
|
[BCL]L:1289 |
7 |
1 |
1328 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
6 |
1 |
1190 |
44.4 |
-1.3 |
0.461 |
0 |
0 |
0 |
0.000 |
78 |
|
[PO4]L:1290 |
4 |
1 |
187 |
◊ |
M |
-x-1/2,y-1/2,-z-5/4 |
5_443 |
7 |
4 |
18718 |
36.8 |
-1.9 |
0.878 |
1 |
0 |
0 |
0.000 |
79 |
|
[U10]M:1312 |
4 |
1 |
1172 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
5 |
1 |
1191 |
35.7 |
0.4 |
0.709 |
0 |
0 |
0 |
0.000 |
80 |
|
[UQ2]L:1288 |
7 |
1 |
590 |
f |
[LDA]L:1286 |
x,y,z |
1_555 |
3 |
1 |
499 |
34.9 |
-0.2 |
0.341 |
0 |
0 |
0 |
0.004 |
81 |
|
[LDA]M:1309 |
4 |
1 |
518 |
◊ |
L |
x,y,z |
1_555 |
6 |
2 |
17537 |
34.4 |
0.3 |
0.461 |
0 |
0 |
0 |
0.000 |
82 |
|
[BCL]M:1304 |
7 |
1 |
1375 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
5 |
1 |
1191 |
34.0 |
-0.9 |
0.500 |
0 |
0 |
0 |
0.000 |
83 |
|
[LDA]L:1283 |
4 |
1 |
503 |
◊ |
[GOL]M:1315 |
x,y,z |
1_555 |
4 |
1 |
218 |
34.0 |
1.2 |
0.476 |
0 |
0 |
0 |
0.000 |
84 |
|
[GOL]H:1251 |
3 |
1 |
219 |
◊ |
M |
x,y,z |
1_555 |
8 |
2 |
18718 |
33.1 |
-0.0 |
0.669 |
0 |
0 |
0 |
0.000 |
85 |
|
[LDA]M:1307 |
2 |
1 |
505 |
◊ |
[LDA]M:1305 |
x,y,z |
1_555 |
4 |
1 |
523 |
32.7 |
-0.2 |
0.148 |
0 |
0 |
0 |
0.003 |
86 |
|
[LDA]L:1283 |
4 |
1 |
503 |
f |
[GOL]H:1254 |
x,y,z |
1_555 |
3 |
1 |
217 |
32.6 |
-0.5 |
0.243 |
0 |
0 |
0 |
0.014 |
87 |
|
[PO4]L:1290 |
4 |
1 |
187 |
◊ |
H |
-x-1/2,y-1/2,-z-5/4 |
5_443 |
2 |
1 |
14552 |
31.9 |
-1.4 |
0.890 |
0 |
0 |
0 |
0.000 |
88 |
|
[GOL]L:1292 |
3 |
1 |
219 |
◊ |
[GOL]H:1251 |
x,y,z |
1_555 |
2 |
1 |
219 |
30.0 |
-0.3 |
0.517 |
0 |
0 |
0 |
0.004 |
89 |
|
[GOL]H:1254 |
3 |
1 |
217 |
f |
[GOL]H:1253 |
x,y,z |
1_555 |
4 |
1 |
217 |
29.1 |
-0.4 |
0.478 |
0 |
0 |
0 |
0.010 |
90 |
|
[BPH]L:1287 |
3 |
1 |
1352 |
◊ |
[LDA]L:1283 |
x,y,z |
1_555 |
2 |
1 |
503 |
28.6 |
-0.4 |
0.259 |
0 |
0 |
0 |
0.005 |
91 |
|
[LDA]M:1308 |
2 |
1 |
511 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
4 |
1 |
1191 |
27.1 |
0.2 |
0.300 |
0 |
0 |
0 |
0.000 |
92 |
|
[BCL]L:1289 |
2 |
1 |
1328 |
◊ |
[LDA]M:1308 |
x,y,z |
1_555 |
3 |
1 |
511 |
26.3 |
0.6 |
0.447 |
0 |
0 |
0 |
0.000 |
93 |
|
[GOL]H:1253 |
3 |
1 |
217 |
f |
[GOL]H:1252 |
x,y,z |
1_555 |
3 |
1 |
219 |
24.9 |
-0.6 |
0.479 |
0 |
0 |
0 |
0.017 |
94 |
|
[BPH]M:1311 |
2 |
1 |
1337 |
f |
[LDA]L:1284 |
x,y,z |
1_555 |
1 |
1 |
517 |
23.3 |
-0.7 |
0.335 |
0 |
0 |
0 |
0.011 |
95 |
|
[CDL]M:1314 |
3 |
1 |
1712 |
◊ |
[GOL]L:1292 |
x,y,z |
1_555 |
2 |
1 |
219 |
23.0 |
0.4 |
0.723 |
1 |
0 |
0 |
0.000 |
96 |
|
[LDA]M:1306 |
2 |
1 |
518 |
f |
L |
x,y,z |
1_555 |
3 |
3 |
17537 |
22.8 |
-0.7 |
0.220 |
0 |
0 |
0 |
0.011 |
97 |
|
[LDA]M:1305 |
2 |
1 |
523 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
17537 |
22.1 |
-0.7 |
0.188 |
0 |
0 |
0 |
0.000 |
98 |
|
[LDA]L:1286 |
3 |
1 |
499 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
3 |
1 |
1190 |
21.6 |
0.2 |
0.395 |
0 |
0 |
0 |
0.000 |
99 |
|
[GOL]H:1251 |
3 |
1 |
219 |
◊ |
L |
x,y,z |
1_555 |
4 |
1 |
17537 |
21.4 |
0.2 |
0.669 |
1 |
0 |
0 |
0.004 |
100 |
|
[LDA]M:1308 |
2 |
1 |
511 |
f |
H |
x,y,z |
1_555 |
5 |
4 |
14552 |
20.9 |
-0.7 |
0.251 |
0 |
0 |
0 |
0.018 |
101 |
|
[LDA]L:1285 |
3 |
1 |
477 |
◊ |
M |
x,y,z |
1_555 |
2 |
1 |
18718 |
20.0 |
0.3 |
0.344 |
0 |
0 |
0 |
0.000 |
102 |
|
[UQ2]L:1288 |
1 |
1 |
590 |
f |
[LDA]M:1306 |
x,y,z |
1_555 |
1 |
1 |
518 |
19.6 |
0.3 |
0.505 |
0 |
0 |
0 |
0.000 |
103 |
|
[CDL]M:1314 |
2 |
1 |
1712 |
◊ |
[GOL]H:1252 |
x,y,z |
1_555 |
2 |
1 |
219 |
19.6 |
0.7 |
0.769 |
0 |
0 |
0 |
0.000 |
104 |
|
H |
6 |
3 |
14552 |
◊ |
H |
-y,-x,-z-3/2 |
8_553 |
6 |
3 |
14552 |
19.1 |
0.5 |
0.823 |
0 |
0 |
0 |
0.000 |
105 |
|
[BCL]M:1304 |
1 |
1 |
1375 |
f |
[LDA]M:1309 |
x,y,z |
1_555 |
1 |
1 |
518 |
17.3 |
0.2 |
0.488 |
0 |
0 |
0 |
0.000 |
106 |
|
[U10]M:1312 |
1 |
1 |
1172 |
f |
[LDA]M:1305 |
x,y,z |
1_555 |
3 |
1 |
523 |
15.5 |
-0.2 |
0.308 |
0 |
0 |
0 |
0.003 |
107 |
|
[LDA]M:1308 |
1 |
1 |
511 |
◊ |
[LDA]M:1305 |
x,y,z |
1_555 |
5 |
1 |
523 |
15.1 |
0.2 |
0.248 |
0 |
0 |
0 |
0.000 |
108 |
|
H |
3 |
2 |
14552 |
◊ |
L |
-y-1/2,x+1/2,z-1/4 |
3_454 |
2 |
2 |
17537 |
13.1 |
-0.0 |
0.664 |
0 |
0 |
0 |
0.000 |
109 |
|
[HTO]L:1291 |
3 |
1 |
324 |
f |
[GOL]L:1293 |
x,y,z |
1_555 |
2 |
1 |
219 |
9.3 |
0.2 |
0.764 |
0 |
0 |
0 |
0.000 |
110 |
|
[LDA]M:1307 |
1 |
1 |
505 |
◊ |
[BCL]L:1282 |
x,y,z |
1_555 |
3 |
1 |
1191 |
9.2 |
0.1 |
0.445 |
0 |
0 |
0 |
0.000 |
111 |
|
[LDA]L:1286 |
1 |
1 |
499 |
f |
[LDA]L:1284 |
x,y,z |
1_555 |
2 |
1 |
517 |
7.6 |
-0.2 |
0.243 |
0 |
0 |
0 |
0.004 |
112 |
|
[LDA]L:1284 |
1 |
1 |
517 |
◊ |
[BCL]M:1303 |
x,y,z |
1_555 |
1 |
1 |
1190 |
7.3 |
0.1 |
0.479 |
0 |
0 |
0 |
0.000 |
113 |
|
[GOL]M:1315 |
1 |
1 |
218 |
◊ |
[GOL]H:1254 |
x,y,z |
1_555 |
2 |
1 |
217 |
7.2 |
-0.0 |
0.540 |
0 |
0 |
0 |
0.000 |
114 |
|
L |
2 |
1 |
17537 |
◊ |
M |
-y-1/2,x+1/2,z-1/4 |
3_454 |
2 |
2 |
18718 |
5.1 |
-0.0 |
0.704 |
0 |
0 |
0 |
0.000 |
115 |
|
[LDA]M:1307 |
2 |
1 |
505 |
◊ |
L |
x,y,z |
1_555 |
2 |
2 |
17537 |
3.2 |
-0.0 |
0.496 |
0 |
0 |
0 |
0.000 |
116 |
|
[LDA]M:1306 |
1 |
1 |
518 |
f |
[LDA]L:1286 |
x,y,z |
1_555 |
1 |
1 |
499 |
3.1 |
0.1 |
0.267 |
0 |
0 |
0 |
0.000 |
117 |
|
[LDA]M:1306 |
1 |
1 |
518 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
14552 |
2.6 |
-0.1 |
0.347 |
0 |
0 |
0 |
0.001 |
118 |
|
[BPH]M:1311 |
1 |
1 |
1337 |
f |
[UQ2]L:1288 |
x,y,z |
1_555 |
1 |
1 |
590 |
2.5 |
-0.1 |
0.540 |
0 |
0 |
0 |
0.001 |
119 |
|
[U10]M:1312 |
1 |
1 |
1172 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
14552 |
2.1 |
0.1 |
0.675 |
0 |
0 |
0 |
0.000 |
120 |
|
[U10]M:1312 |
1 |
1 |
1172 |
◊ |
[FE]M:1310 |
x,y,z |
1_555 |
1 |
1 |
137 |
1.5 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
121 |
|
[GOL]M:1315 |
1 |
1 |
218 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
14552 |
0.8 |
-0.0 |
0.537 |
0 |
0 |
0 |
0.000 |
122 |
|
[SPO]M:1313 |
1 |
1 |
1153 |
f |
[BCL]M:1304 |
x,y,z |
1_555 |
1 |
1 |
1375 |
0.4 |
0.0 |
0.691 |
0 |
0 |
0 |
0.000 |
123 |
|
[LDA]M:1307 |
1 |
1 |
505 |
f |
[GOL]H:1252 |
x,y,z |
1_555 |
1 |
1 |
219 |
0.1 |
0.0 |
0.365 |
0 |
0 |
0 |
0.000 |
|