Ok
3ax2
Ok
11
No
1
No
1
14
8
This assembly appears to be stable in solution.
4.8513129497
16136.592237
9911.2188352
21.674401638
1484.9262242
-73.433278882
3
3
1
0
A4B4a4b2
ACEGBDFH[NH2][4][PO4][2]
A
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
B
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
[PO4]B:2
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
[NH2]B:27
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
E
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
F
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
[NH2]F:27
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
C
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
D
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
[PO4]D:1
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
[NH2]D:27
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
G
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
0
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
H
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
0
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
[NH2]H:27
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
0
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
1
1
0
2
1
0
3
1
0
4
1
0
5
1
1
6
0
0
7
0
0
8
1
1
9
1
0
10
1
0
11
1
1
12
0
0
13
0
0
14
0
0
15
1
0
16
1
1
17
1
0
18
1
0
19
1
0
20
1
0
21
1
0
22
1
0
23
1
0
24
1
0
25
1
0
26
1
0
27
1
0
28
1
0
29
1
0
30
1
1
31
1
1
32
0
0
33
1
1
34
1
1
35
1
0
36
0
0
37
1
1
2
Yes
2
4
2
This assembly appears to be stable in solution.
7.4034384727
5380.9795789
1383.5106607
7.80852553
566.58670325
-11.739516244
3
2
1
1
ABab
AB[NH2][PO4]
A
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
B
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
[PO4]B:2
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
[NH2]B:27
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
0
0
10
0
0
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
1
0
18
0
0
19
0
0
20
0
0
21
1
0
22
0
0
23
0
0
24
0
0
25
1
1
26
0
0
27
0
0
28
0
0
29
1
1
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
2
4
2
This assembly appears to be stable in solution.
6.9784487325
5428.7243974
1392.779151
7.8024636883
578.10705637
-9.6066405159
3
2
1
2
ABab
CD[NH2][PO4]
C
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
D
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
[PO4]D:1
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
[NH2]D:27
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
1
1
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
1
0
20
0
0
21
0
0
22
1
0
23
0
0
24
0
0
25
0
0
26
0
0
27
1
1
28
1
1
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
2
3
2
This assembly appears to be stable in solution.
6.1033873964
5034.3313458
1153.6312999
7.5627633108
519.21910641
-6.7301456332
3
2
1
3
ABa
EF[NH2]
E
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
F
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
[NH2]F:27
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
1
1
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
1
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
1
1
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
2
3
2
This assembly appears to be stable in solution.
5.2777023696
5147.4900546
1126.3645835
7.3356585628
519.33103791
-6.6373197988
3
2
1
4
ABa
GH[NH2]
G
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
H
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
[NH2]H:27
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
1
1
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
1
0
24
1
1
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
3
No
3
7
4
This assembly appears to be stable in solution.
9.2513137885
8797.1971414
4298.1610451
10.709322935
889.5086553
-33.540374058
3
2
2
0
A2B2a2b
CGDH[NH2][2][PO4]
C
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
D
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
[PO4]D:1
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
[NH2]D:27
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
G
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
-3.476600985e-15
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
H
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
-3.476600985e-15
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
[NH2]H:27
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
-3.476600985e-15
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
1
1
0
2
0
0
3
0
0
4
1
0
5
0
0
6
0
0
7
0
0
8
1
1
9
0
0
10
0
0
11
1
1
12
0
0
13
0
0
14
0
0
15
0
0
16
1
1
17
0
0
18
0
0
19
1
0
20
0
0
21
0
0
22
1
0
23
1
0
24
1
0
25
0
0
26
0
0
27
1
0
28
1
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
1
1
4
7
4
This assembly appears to be stable in solution.
8.3976300867
8530.230233
4422.2226522
10.756924713
942.54034582
-33.327826961
3
2
2
0
A2B2a2b
AEBF[NH2][2][PO4]
A
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
B
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
[PO4]B:2
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
[NH2]B:27
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
E
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
F
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
[NH2]F:27
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
0
3
1
0
4
0
0
5
0
0
6
0
0
7
0
0
8
0
0
9
1
1
10
1
1
11
0
0
12
0
0
13
0
0
14
0
0
15
1
1
16
0
0
17
1
0
18
1
1
19
0
0
20
1
0
21
1
0
22
0
0
23
0
0
24
0
0
25
1
0
26
1
0
27
0
0
28
0
0
29
1
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
1
1
36
0
0
37
0
0
4
No
5
4
2
This assembly appears to be stable in solution.
1.0218670587
5626.3711008
953.25814734
7.6815796447
358.34655452
-9.7554063199
3
2
1
0
ABab
GD[NH2][PO4]
G
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
-3.476600985e-15
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
D
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
[PO4]D:1
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
[NH2]D:27
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
1
1
9
0
0
10
0
0
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
1
0
20
0
0
21
0
0
22
1
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
6
1
1
Analysis of crystal interfaces has not revealed any strong
indications that this assembly may form stable complexes in
solution.
-0
4974.6341258
0
0
0
0
3
1
1
0
A
C
C
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
6
1
1
Analysis of crystal interfaces has not revealed any strong
indications that this assembly may form stable complexes in
solution.
-0
4529.3564633
0
0
0
0
3
1
1
0
A
E
E
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
6
1
1
Analysis of crystal interfaces has not revealed any strong
indications that this assembly may form stable complexes in
solution.
-0
4931.0035455
0
0
0
0
3
1
1
0
A
A
A
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
7
3
1
This assembly appears to be stable in solution.
-0
1583.1494399
250.3372542
0
0
-2.7477380586
3
1
1
0
Aab
B[NH2][PO4]
B
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
[PO4]B:2
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
[NH2]B:27
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
14
0
0
15
0
0
16
0
0
17
1
0
18
0
0
19
0
0
20
0
0
21
1
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
7
2
1
This assembly appears to be stable in solution.
-0
1543.4130953
115.19308708
0
0
0.71581925672
3
1
1
0
Aa
F[NH2]
F
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
[NH2]F:27
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
1
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
7
2
1
This assembly appears to be stable in solution.
-0
1453.3923049
87.702507669
0
0
0.19989247965
3
1
1
0
Aa
H[NH2]
H
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
[NH2]H:27
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
5
No
5
3
2
This assembly falls into a grey region of complex formation
criteria. It may or may not be stable in solution.
-0.0097520628294
5733.4327513
782.29618711
7.3113358223
347.29683972
-6.2136169529
3
2
1
0
ABa
CH[NH2]
C
-0.5
-0.86602540378
0
30.745
0.86602540378
-0.5
0
-53.251902079
0
0
1
32.780333333
0
-1
0
0
1
-1
0
-1
0
0
1
0.33333333333
2_545
H
1
0
0
-1.0240142068e-14
0
1
0
-5.9121487793e-15
0
0
1
-1.0918044246e-14
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[NH2]H:27
1
0
0
-1.0240142068e-14
0
1
0
-5.9121487793e-15
0
0
1
-1.0918044246e-14
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
1
1
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
8
3
2
This assembly falls into a grey region of complex formation
criteria. It may or may not be stable in solution.
-0.77483616486
5778.8292852
810.78044272
7.5655552434
347.79367782
-4.4427330864
3
2
1
0
ABa
AF[NH2]
A
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
F
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
[NH2]F:27
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
1
1
10
0
0
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
1
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
5
4
2
This assembly falls into a grey region of complex formation
criteria. It may or may not be stable in solution.
1.0218670587
5626.3711008
953.25814734
7.6815796447
358.34655452
-9.7554063199
3
2
1
0
ABab
GD[NH2][PO4]
G
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
-3.476600985e-15
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
D
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
[PO4]D:1
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
[NH2]D:27
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
1
1
9
0
0
10
0
0
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
1
0
20
0
0
21
0
0
22
1
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
8
4
2
This assembly falls into a grey region of complex formation
criteria. It may or may not be stable in solution.
0.24093987927
5427.2927538
935.55040353
7.6818877815
342.60657466
-8.8944170655
3
2
1
0
ABab
EB[NH2][PO4]
E
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
B
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
[PO4]B:2
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
[NH2]B:27
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
1
1
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
1
0
18
0
0
19
0
0
20
0
0
21
1
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
1
1
36
0
0
37
0
0
6
No
9
7
5
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-12.062187654
14848.113831
2989.9846607
35.570228356
1393.544533
-19.62805074
3
5
1
0
A3B2a2
ACGFH[NH2][2]
A
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
F
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
[NH2]F:27
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
C
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
H
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
0
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
[NH2]H:27
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
0
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
G
1
0
0
-30.745
0
1
0
53.251902079
0
0
1
0
1
0
0
0
0
1
0
1
0
0
1
0
1_565
1
0
0
2
0
0
3
0
0
4
0
0
5
1
1
6
0
0
7
0
0
8
0
0
9
1
1
10
0
0
11
1
1
12
0
0
13
0
0
14
1
1
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
1
0
21
0
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
8
4
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
0.24093987927
5427.2927538
935.55040353
7.6818877815
342.60657466
-8.8944170655
3
2
1
0
ABab
EB[NH2][PO4]
E
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
B
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
[PO4]B:2
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
[NH2]B:27
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
1
1
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
1
0
18
0
0
19
0
0
20
0
0
21
1
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
1
1
36
0
0
37
0
0
7
3
1
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0
1610.3043844
236.5650383
0
0
-2.3840711069
3
1
1
0
Aab
D[NH2][PO4]
D
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
[PO4]D:1
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
[NH2]D:27
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
1
0
20
0
0
21
0
0
22
1
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
7
No
10
6
4
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-4.2398360377
10489.113245
2616.2254215
25.620999351
1206.6649134
-17.945210514
3
4
2
0
A2B2a2
ACFH[NH2][2]
A
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
F
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
[NH2]F:27
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
C
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
H
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
0
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
[NH2]H:27
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
0
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
1
0
0
2
0
0
3
0
0
4
0
0
5
1
1
6
0
0
7
0
0
8
0
0
9
1
1
10
0
0
11
1
1
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
1
0
21
0
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
8
4
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
0.24093987927
5427.2927538
935.55040353
7.6818877815
342.60657466
-8.8944170655
3
2
1
0
ABab
EB[NH2][PO4]
E
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
B
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
[PO4]B:2
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
[NH2]B:27
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
1
1
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
1
0
18
0
0
19
0
0
20
0
0
21
1
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
1
1
36
0
0
37
0
0
6
1
1
Analysis of crystal interfaces has not revealed any strong
indications that this assembly may form stable complexes in
solution.
-0
4732.7598255
0
0
0
0
3
1
1
0
A
G
G
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
7
3
1
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0
1610.3043844
236.5650383
0
0
-2.3840711069
3
1
1
0
Aab
D[NH2][PO4]
D
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
[PO4]D:1
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
[NH2]D:27
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
1
0
20
0
0
21
0
0
22
1
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
8
No
8
3
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0.77483616486
5778.8292852
810.78044272
7.5655552434
347.79367782
-4.4427330864
3
2
1
0
ABa
AF[NH2]
A
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
F
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
[NH2]F:27
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
1
1
10
0
0
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
1
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
5
4
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
1.0218670587
5626.3711008
953.25814734
7.6815796447
358.34655452
-9.7554063199
3
2
1
0
ABab
GD[NH2][PO4]
G
-0.5
0.86602540378
0
61.49
-0.86602540378
-0.5
0
-3.476600985e-15
0
0
1
-32.780333333
-1
1
0
1
-1
0
0
0
0
0
1
-0.33333333333
3_654
D
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
[PO4]D:1
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
[NH2]D:27
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
1
1
9
0
0
10
0
0
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
1
0
20
0
0
21
0
0
22
1
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
8
4
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
0.24093987927
5427.2927538
935.55040353
7.6818877815
342.60657466
-8.8944170655
3
2
1
0
ABab
EB[NH2][PO4]
E
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
B
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
[PO4]B:2
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
[NH2]B:27
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
1
1
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
1
0
18
0
0
19
0
0
20
0
0
21
1
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
1
1
36
0
0
37
0
0
6
1
1
Analysis of crystal interfaces has not revealed any strong
indications that this assembly may form stable complexes in
solution.
-0
4974.6341258
0
0
0
0
3
1
1
0
A
C
C
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
7
2
1
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0
1453.3923049
87.702507669
0
0
0.19989247965
3
1
1
0
Aa
H[NH2]
H
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
[NH2]H:27
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
9
No
5
3
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0.0097520628294
5733.4327513
782.29618711
7.3113358223
347.29683972
-6.2136169529
3
2
1
0
ABa
CH[NH2]
C
-0.5
-0.86602540378
0
30.745
0.86602540378
-0.5
0
-53.251902079
0
0
1
32.780333333
0
-1
0
0
1
-1
0
-1
0
0
1
0.33333333333
2_545
H
1
0
0
-1.0240142068e-14
0
1
0
-5.9121487793e-15
0
0
1
-1.0918044246e-14
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[NH2]H:27
1
0
0
-1.0240142068e-14
0
1
0
-5.9121487793e-15
0
0
1
-1.0918044246e-14
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
1
1
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
8
3
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0.77483616486
5778.8292852
810.78044272
7.5655552434
347.79367782
-4.4427330864
3
2
1
0
ABa
AF[NH2]
A
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
F
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
[NH2]F:27
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
1
1
10
0
0
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
1
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
8
4
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
0.24093987927
5427.2927538
935.55040353
7.6818877815
342.60657466
-8.8944170655
3
2
1
0
ABab
EB[NH2][PO4]
E
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
B
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
[PO4]B:2
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
[NH2]B:27
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
1
1
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
1
0
18
0
0
19
0
0
20
0
0
21
1
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
1
1
36
0
0
37
0
0
6
1
1
Analysis of crystal interfaces has not revealed any strong
indications that this assembly may form stable complexes in
solution.
-0
4732.7598255
0
0
0
0
3
1
1
0
A
G
G
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
7
3
1
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0
1610.3043844
236.5650383
0
0
-2.3840711069
3
1
1
0
Aab
D[NH2][PO4]
D
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
[PO4]D:1
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
[NH2]D:27
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
1
0
20
0
0
21
0
0
22
1
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
10
Yes
8
3
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0.77483616486
5778.8292852
810.78044272
7.5655552434
347.79367782
-4.4427330864
3
2
1
0
ABa
AF[NH2]
A
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
F
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
[NH2]F:27
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
1
1
10
0
0
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
1
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
8
4
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
0.24093987927
5427.2927538
935.55040353
7.6818877815
342.60657466
-8.8944170655
3
2
1
0
ABab
EB[NH2][PO4]
E
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
B
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
[PO4]B:2
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
[NH2]B:27
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
1
1
11
0
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
1
0
18
0
0
19
0
0
20
0
0
21
1
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
1
1
36
0
0
37
0
0
6
1
1
Analysis of crystal interfaces has not revealed any strong
indications that this assembly may form stable complexes in
solution.
-0
4974.6341258
0
0
0
0
3
1
1
0
A
C
C
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
6
1
1
Analysis of crystal interfaces has not revealed any strong
indications that this assembly may form stable complexes in
solution.
-0
4732.7598255
0
0
0
0
3
1
1
0
A
G
G
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
7
3
1
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0
1610.3043844
236.5650383
0
0
-2.3840711069
3
1
1
0
Aab
D[NH2][PO4]
D
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
[PO4]D:1
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
[NH2]D:27
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
1
0
20
0
0
21
0
0
22
1
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
7
2
1
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0
1453.3923049
87.702507669
0
0
0.19989247965
3
1
1
0
Aa
H[NH2]
H
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
[NH2]H:27
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
11
No
5
3
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0.0097520628294
5733.4327513
782.29618711
7.3113358223
347.29683972
-6.2136169529
3
2
1
0
ABa
CH[NH2]
C
-0.5
-0.86602540378
0
30.745
0.86602540378
-0.5
0
-53.251902079
0
0
1
32.780333333
0
-1
0
0
1
-1
0
-1
0
0
1
0.33333333333
2_545
H
1
0
0
-1.0240142068e-14
0
1
0
-5.9121487793e-15
0
0
1
-1.0918044246e-14
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[NH2]H:27
1
0
0
-1.0240142068e-14
0
1
0
-5.9121487793e-15
0
0
1
-1.0918044246e-14
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
1
1
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
6
1
1
Analysis of crystal interfaces has not revealed any strong
indications that this assembly may form stable complexes in
solution.
-0
4931.0035455
0
0
0
0
3
1
1
0
A
A
A
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
6
1
1
Analysis of crystal interfaces has not revealed any strong
indications that this assembly may form stable complexes in
solution.
-0
4529.3564633
0
0
0
0
3
1
1
0
A
E
E
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
6
1
1
Analysis of crystal interfaces has not revealed any strong
indications that this assembly may form stable complexes in
solution.
-0
4732.7598255
0
0
0
0
3
1
1
0
A
G
G
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
7
3
1
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0
1583.1494399
250.3372542
0
0
-2.7477380586
3
1
1
0
Aab
B[NH2][PO4]
B
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
[PO4]B:2
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
[NH2]B:27
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
14
0
0
15
0
0
16
0
0
17
1
0
18
0
0
19
0
0
20
0
0
21
1
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
7
3
1
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0
1610.3043844
236.5650383
0
0
-2.3840711069
3
1
1
0
Aab
D[NH2][PO4]
D
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
[PO4]D:1
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
[NH2]D:27
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
1
0
20
0
0
21
0
0
22
1
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
7
2
1
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0
1543.4130953
115.19308708
0
0
0.71581925672
3
1
1
0
Aa
F[NH2]
F
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
[NH2]F:27
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
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
1
0
21
0
0
22
0
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0