Ok
3rub
Ok
7
No
1
Yes
1
40
16
This assembly appears to be stable in solution.
147.39434846
120453.28633
95283.719477
53.160791116
17955.920322
-695.81163147
2
4
8
1
A8B8a24
L[8]S[8][SO4][24]
L
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:492
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:490
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:491
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
L
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
[SO4]L:492
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
[SO4]L:490
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
[SO4]L:491
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
S
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
S
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
L
0
-1
0
148.7
1
0
0
0
0
0
1
0
0
-1
0
1
1
0
0
0
0
0
1
0
3_655
[SO4]L:492
0
-1
0
148.7
1
0
0
0
0
0
1
0
0
-1
0
1
1
0
0
0
0
0
1
0
3_655
[SO4]L:490
0
-1
0
148.7
1
0
0
0
0
0
1
0
0
-1
0
1
1
0
0
0
0
0
1
0
3_655
[SO4]L:491
0
-1
0
148.7
1
0
0
0
0
0
1
0
0
-1
0
1
1
0
0
0
0
0
1
0
3_655
L
-1
0
0
148.7
0
1
0
8.4194467441e-15
0
0
-1
137.5
-1
0
0
1
0
1
0
0
0
0
-1
1
5_656
[SO4]L:492
-1
0
0
148.7
0
1
0
8.4194467441e-15
0
0
-1
137.5
-1
0
0
1
0
1
0
0
0
0
-1
1
5_656
[SO4]L:490
-1
0
0
148.7
0
1
0
8.4194467441e-15
0
0
-1
137.5
-1
0
0
1
0
1
0
0
0
0
-1
1
5_656
[SO4]L:491
-1
0
0
148.7
0
1
0
8.4194467441e-15
0
0
-1
137.5
-1
0
0
1
0
1
0
0
0
0
-1
1
5_656
S
0
-1
0
148.7
1
0
0
0
0
0
1
0
0
-1
0
1
1
0
0
0
0
0
1
0
3_655
S
-1
0
0
148.7
0
1
0
8.4194467441e-15
0
0
-1
137.5
-1
0
0
1
0
1
0
0
0
0
-1
1
5_656
L
0
1
0
9.1052489517e-15
-1
0
0
148.7
0
0
1
0
0
1
0
0
-1
0
0
1
0
0
1
0
4_565
[SO4]L:492
0
1
0
9.1052489517e-15
-1
0
0
148.7
0
0
1
0
0
1
0
0
-1
0
0
1
0
0
1
0
4_565
[SO4]L:490
0
1
0
9.1052489517e-15
-1
0
0
148.7
0
0
1
0
0
1
0
0
-1
0
0
1
0
0
1
0
4_565
[SO4]L:491
0
1
0
9.1052489517e-15
-1
0
0
148.7
0
0
1
0
0
1
0
0
-1
0
0
1
0
0
1
0
4_565
L
1
0
0
1.7524695696e-14
0
-1
0
148.7
0
0
-1
137.5
1
0
0
0
0
-1
0
1
0
0
-1
1
6_566
[SO4]L:492
1
0
0
1.7524695696e-14
0
-1
0
148.7
0
0
-1
137.5
1
0
0
0
0
-1
0
1
0
0
-1
1
6_566
[SO4]L:490
1
0
0
1.7524695696e-14
0
-1
0
148.7
0
0
-1
137.5
1
0
0
0
0
-1
0
1
0
0
-1
1
6_566
[SO4]L:491
1
0
0
1.7524695696e-14
0
-1
0
148.7
0
0
-1
137.5
1
0
0
0
0
-1
0
1
0
0
-1
1
6_566
S
0
1
0
9.1052489517e-15
-1
0
0
148.7
0
0
1
0
0
1
0
0
-1
0
0
1
0
0
1
0
4_565
S
1
0
0
1.7524695696e-14
0
-1
0
148.7
0
0
-1
137.5
1
0
0
0
0
-1
0
1
0
0
-1
1
6_566
L
-1
0
0
148.7
0
-1
0
148.7
0
0
1
0
-1
0
0
1
0
-1
0
1
0
0
1
0
2_665
[SO4]L:492
-1
0
0
148.7
0
-1
0
148.7
0
0
1
0
-1
0
0
1
0
-1
0
1
0
0
1
0
2_665
[SO4]L:490
-1
0
0
148.7
0
-1
0
148.7
0
0
1
0
-1
0
0
1
0
-1
0
1
0
0
1
0
2_665
[SO4]L:491
-1
0
0
148.7
0
-1
0
148.7
0
0
1
0
-1
0
0
1
0
-1
0
1
0
0
1
0
2_665
L
0
-1
0
148.7
-1
0
0
148.7
0
0
-1
137.5
0
-1
0
1
-1
0
0
1
0
0
-1
1
8_666
[SO4]L:492
0
-1
0
148.7
-1
0
0
148.7
0
0
-1
137.5
0
-1
0
1
-1
0
0
1
0
0
-1
1
8_666
[SO4]L:490
0
-1
0
148.7
-1
0
0
148.7
0
0
-1
137.5
0
-1
0
1
-1
0
0
1
0
0
-1
1
8_666
[SO4]L:491
0
-1
0
148.7
-1
0
0
148.7
0
0
-1
137.5
0
-1
0
1
-1
0
0
1
0
0
-1
1
8_666
S
-1
0
0
148.7
0
-1
0
148.7
0
0
1
0
-1
0
0
1
0
-1
0
1
0
0
1
0
2_665
S
0
-1
0
148.7
-1
0
0
148.7
0
0
-1
137.5
0
-1
0
1
-1
0
0
1
0
0
-1
1
8_666
1
4
0
2
8
0
3
8
8
4
0
0
5
8
8
6
4
4
7
8
8
8
8
8
9
8
0
10
8
0
11
8
0
12
8
0
13
0
0
2
Yes
2
20
8
This assembly appears to be stable in solution.
15.193507357
77387.203617
30481.299286
47.156075818
6821.9006294
-251.36407081
4
4
4
0
A4B4a12
L[4]S[4][SO4][12]
L
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:492
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:490
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:491
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
S
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
L
0
-1
0
148.7
1
0
0
0
0
0
1
0
0
-1
0
1
1
0
0
0
0
0
1
0
3_655
[SO4]L:492
0
-1
0
148.7
1
0
0
0
0
0
1
0
0
-1
0
1
1
0
0
0
0
0
1
0
3_655
[SO4]L:490
0
-1
0
148.7
1
0
0
0
0
0
1
0
0
-1
0
1
1
0
0
0
0
0
1
0
3_655
[SO4]L:491
0
-1
0
148.7
1
0
0
0
0
0
1
0
0
-1
0
1
1
0
0
0
0
0
1
0
3_655
S
0
-1
0
148.7
1
0
0
0
0
0
1
0
0
-1
0
1
1
0
0
0
0
0
1
0
3_655
L
0
1
0
9.1052489517e-15
-1
0
0
148.7
0
0
1
0
0
1
0
0
-1
0
0
1
0
0
1
0
4_565
[SO4]L:492
0
1
0
9.1052489517e-15
-1
0
0
148.7
0
0
1
0
0
1
0
0
-1
0
0
1
0
0
1
0
4_565
[SO4]L:490
0
1
0
9.1052489517e-15
-1
0
0
148.7
0
0
1
0
0
1
0
0
-1
0
0
1
0
0
1
0
4_565
[SO4]L:491
0
1
0
9.1052489517e-15
-1
0
0
148.7
0
0
1
0
0
1
0
0
-1
0
0
1
0
0
1
0
4_565
S
0
1
0
9.1052489517e-15
-1
0
0
148.7
0
0
1
0
0
1
0
0
-1
0
0
1
0
0
1
0
4_565
L
-1
0
0
148.7
0
-1
0
148.7
0
0
1
0
-1
0
0
1
0
-1
0
1
0
0
1
0
2_665
[SO4]L:492
-1
0
0
148.7
0
-1
0
148.7
0
0
1
0
-1
0
0
1
0
-1
0
1
0
0
1
0
2_665
[SO4]L:490
-1
0
0
148.7
0
-1
0
148.7
0
0
1
0
-1
0
0
1
0
-1
0
1
0
0
1
0
2_665
[SO4]L:491
-1
0
0
148.7
0
-1
0
148.7
0
0
1
0
-1
0
0
1
0
-1
0
1
0
0
1
0
2_665
S
-1
0
0
148.7
0
-1
0
148.7
0
0
1
0
-1
0
0
1
0
-1
0
1
0
0
1
0
2_665
1
0
0
2
4
0
3
4
4
4
0
0
5
4
4
6
0
0
7
4
4
8
0
0
9
4
0
10
4
0
11
4
0
12
0
0
13
0
0
3
Yes
3
10
4
This assembly appears to be stable in solution.
16.78088322
39091.281743
14842.969708
25.765682163
3551.8894954
-150.50471841
8
3
2
0
A2B2a6
L[2]S[2][SO4][6]
L
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:492
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:490
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:491
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
L
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
[SO4]L:492
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
[SO4]L:490
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
[SO4]L:491
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
S
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
S
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
1
1
0
2
2
2
3
0
0
4
0
0
5
0
0
6
0
0
7
0
0
8
0
0
9
2
0
10
2
0
11
2
0
12
2
0
13
0
0
4
Yes
4
10
4
This assembly appears to be stable in solution.
3.9762688596
43359.442906
10574.808545
14.987724448
1078.0297658
-127.1286815
8
2
2
0
A2B2a6
L[2]S[2][SO4][6]
L
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:492
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:490
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:491
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
S
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
L
-1
0
0
148.7
0
1
0
8.4194467441e-15
0
0
-1
137.5
-1
0
0
1
0
1
0
0
0
0
-1
1
5_656
[SO4]L:492
-1
0
0
148.7
0
1
0
8.4194467441e-15
0
0
-1
137.5
-1
0
0
1
0
1
0
0
0
0
-1
1
5_656
[SO4]L:490
-1
0
0
148.7
0
1
0
8.4194467441e-15
0
0
-1
137.5
-1
0
0
1
0
1
0
0
0
0
-1
1
5_656
[SO4]L:491
-1
0
0
148.7
0
1
0
8.4194467441e-15
0
0
-1
137.5
-1
0
0
1
0
1
0
0
0
0
-1
1
5_656
S
-1
0
0
148.7
0
1
0
8.4194467441e-15
0
0
-1
137.5
-1
0
0
1
0
1
0
0
0
0
-1
1
5_656
1
0
0
2
2
0
3
0
0
4
0
0
5
0
0
6
1
1
7
0
0
8
2
2
9
2
0
10
2
0
11
2
0
12
0
0
13
0
0
5
No
5
10
4
This assembly appears to be stable in solution.
2.0520956564
41443.895273
12490.356178
25.462918348
2375.5827302
-140.21359392
8
3
2
0
A2B2a6
L[2]S[2][SO4][6]
L
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:492
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:490
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:491
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
L
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
[SO4]L:492
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
[SO4]L:490
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
[SO4]L:491
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
S
0
1
0
9.1052489517e-15
-1
0
0
148.7
0
0
1
0
0
1
0
0
-1
0
0
1
0
0
1
0
4_565
S
-1
0
0
148.7
0
1
0
8.4194467441e-15
0
0
-1
137.5
-1
0
0
1
0
1
0
0
0
0
-1
1
5_656
1
1
0
2
0
0
3
2
2
4
0
0
5
0
0
6
0
0
7
0
0
8
2
2
9
2
0
10
2
0
11
2
0
12
2
0
13
0
0
6
Yes
6
5
2
This assembly appears to be stable in solution.
8.620700044
22757.751219
4209.3745068
12.652582647
1775.9447477
-57.340631862
16
2
1
0
ABa3
LS[SO4][3]
L
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:492
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:490
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:491
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
S
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
1
0
0
2
1
1
3
0
0
4
0
0
5
0
0
6
0
0
7
0
0
8
0
0
9
1
0
10
1
0
11
1
0
12
0
0
13
0
0
7
Yes
7
8
2
This assembly appears to be stable in solution.
55.551961184
29354.455557
7739.1907175
15.090313929
3212.1103474
-129.29611969
8
2
2
0
A2a6
L[2][SO4][6]
L
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:492
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:490
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]L:491
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
L
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
[SO4]L:492
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
[SO4]L:490
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
[SO4]L:491
0
1
0
8.4194467441e-15
1
0
0
8.4194467441e-15
0
0
-1
137.5
0
1
0
0
1
0
0
0
0
0
-1
1
7_556
1
1
1
2
0
0
3
0
0
4
0
0
5
0
0
6
0
0
7
0
0
8
0
0
9
2
0
10
2
0
11
2
0
12
2
2
13
0
0
8
1
1
Analysis of crystal interfaces has not revealed any strong
indications that this assembly may form stable complexes in
solution.
-0
8420.3025886
0
0
0
0
16
1
1
0
A
S
S
1
0
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1_555
1
0
0
2
0
0
3
0
0
4
0
0
5
0
0
6
0
0
7
0
0
8
0
0
9
0
0
10
0
0
11
0
0
12
0
0
13
0
0