Ok
1qxe
Ok
11
No
1
Yes
1
38
8
This assembly appears to be stable in solution.
30.140593579
44495.265535
28503.427495
1.8053637195
292.2153275
-441.12216486
3
2
2
2
A4B4a14b8c8
A[2]C[2]B[2]D[2][SO4][14][OXY][8][HEM][8]
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
[HEM]A:143
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
[OXY]A:5142
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
[HEM]B:148
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]B:1005
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]D:1013
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]B:1003
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]A:1009
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
[OXY]B:5147
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
[HEM]C:143
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]C:1011
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
[OXY]C:9142
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
[HEM]D:148
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]D:1007
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
[OXY]D:9147
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
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[HEM]C:143
1
0
0
7.1054273576e-15
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]C:1011
1
0
0
2.9295592514e-15
0
-1
0
5.0741454671e-15
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[OXY]C:9142
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
D
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[HEM]D:148
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]D:1007
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[OXY]D:9147
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]D:1001
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]D:1001
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
A
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[HEM]A:143
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[OXY]A:5142
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
B
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[HEM]B:148
1
0
0
7.1054273576e-15
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]B:1005
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]D:1013
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]B:1003
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]A:1009
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[OXY]B:5147
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
1
2
0
2
2
0
3
2
0
4
2
0
5
2
0
6
2
0
7
2
0
8
2
0
9
2
0
10
0
0
11
1
0
12
0
0
13
0
0
14
2
0
15
0
0
16
0
0
17
2
0
18
1
0
19
0
0
20
0
0
21
2
0
22
2
0
23
2
0
24
2
0
25
0
0
26
2
0
27
2
0
28
0
0
29
2
0
30
2
0
31
2
0
32
2
0
33
2
0
34
1
0
35
2
0
36
2
0
37
2
0
38
2
2
39
2
2
40
2
0
41
2
0
42
2
0
43
2
0
44
0
0
45
2
2
46
2
2
47
0
0
48
0
0
49
0
0
50
2
0
51
0
0
52
0
0
53
2
0
2
No
2
38
8
This assembly appears to be stable in solution.
27.872228175
49280.389395
23718.303636
42.61942025
2038.6497284
-405.9042382
3
5
2
3
A4B4a14b8c8
A[2]C[2]B[2]D[2][SO4][14][OXY][8][HEM][8]
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
[HEM]A:143
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
[OXY]A:5142
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
[HEM]B:148
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]B:1005
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]D:1013
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]B:1003
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]A:1009
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
[OXY]B:5147
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
-0.5
0.86602540378
0
45.9285
-0.86602540378
-0.5
0
79.550495515
0
0
1
47.843333333
-1
1
0
1
-1
0
0
1
0
0
1
0.33333333333
3_665
[HEM]C:143
-0.5
0.86602540378
0
45.9285
-0.86602540378
-0.5
0
79.550495515
0
0
1
47.843333333
-1
1
0
1
-1
0
0
1
0
0
1
0.33333333333
3_665
[SO4]C:1011
-0.5
0.86602540378
0
45.9285
-0.86602540378
-0.5
0
79.550495515
0
0
1
47.843333333
-1
1
0
1
-1
0
0
1
0
0
1
0.33333333333
3_665
[OXY]C:9142
-0.5
0.86602540378
0
45.9285
-0.86602540378
-0.5
0
79.550495515
0
0
1
47.843333333
-1
1
0
1
-1
0
0
1
0
0
1
0.33333333333
3_665
D
-0.5
0.86602540378
0
45.9285
-0.86602540378
-0.5
0
79.550495515
0
0
1
47.843333333
-1
1
0
1
-1
0
0
1
0
0
1
0.33333333333
3_665
[HEM]D:148
-0.5
0.86602540378
0
45.9285
-0.86602540378
-0.5
0
79.550495515
0
0
1
47.843333333
-1
1
0
1
-1
0
0
1
0
0
1
0.33333333333
3_665
[SO4]D:1007
-0.5
0.86602540378
0
45.9285
-0.86602540378
-0.5
0
79.550495515
0
0
1
47.843333333
-1
1
0
1
-1
0
0
1
0
0
1
0.33333333333
3_665
[OXY]D:9147
-0.5
0.86602540378
0
45.9285
-0.86602540378
-0.5
0
79.550495515
0
0
1
47.843333333
-1
1
0
1
-1
0
0
1
0
0
1
0.33333333333
3_665
C
-0.5
-0.86602540378
0
45.9285
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
1
-1
1
0
1
0
0
-1
0.66666666667
6_665
[HEM]C:143
-0.5
-0.86602540378
0
45.9285
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
1
-1
1
0
1
0
0
-1
0.66666666667
6_665
[SO4]C:1011
-0.5
-0.86602540378
0
45.9285
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
1
-1
1
0
1
0
0
-1
0.66666666667
6_665
[OXY]C:9142
-0.5
-0.86602540378
0
45.9285
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
1
-1
1
0
1
0
0
-1
0.66666666667
6_665
D
-0.5
-0.86602540378
0
45.9285
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
1
-1
1
0
1
0
0
-1
0.66666666667
6_665
[HEM]D:148
-0.5
-0.86602540378
0
45.9285
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
1
-1
1
0
1
0
0
-1
0.66666666667
6_665
[SO4]D:1007
-0.5
-0.86602540378
0
45.9285
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
1
-1
1
0
1
0
0
-1
0.66666666667
6_665
[OXY]D:9147
-0.5
-0.86602540378
0
45.9285
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
1
-1
1
0
1
0
0
-1
0.66666666667
6_665
[SO4]D:1001
-0.5
0.86602540378
0
45.9285
-0.86602540378
-0.5
0
79.550495515
0
0
1
47.843333333
-1
1
0
1
-1
0
0
1
0
0
1
0.33333333333
3_665
[SO4]D:1001
-0.5
-0.86602540378
0
45.9285
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
1
-1
1
0
1
0
0
-1
0.66666666667
6_665
A
-0.5
0.86602540378
0
8.7886777541e-15
0.86602540378
0.5
0
1.5222436401e-14
0
0
-1
143.53
0
1
0
0
1
0
0
0
0
0
-1
1
4_556
[HEM]A:143
-0.5
0.86602540378
0
8.7886777541e-15
0.86602540378
0.5
0
1.5222436401e-14
0
0
-1
143.53
0
1
0
0
1
0
0
0
0
0
-1
1
4_556
[OXY]A:5142
-0.5
0.86602540378
0
8.7886777541e-15
0.86602540378
0.5
0
1.5222436401e-14
0
0
-1
143.53
0
1
0
0
1
0
0
0
0
0
-1
1
4_556
B
-0.5
0.86602540378
0
8.7886777541e-15
0.86602540378
0.5
0
1.5222436401e-14
0
0
-1
143.53
0
1
0
0
1
0
0
0
0
0
-1
1
4_556
[HEM]B:148
-0.5
0.86602540378
0
8.7886777541e-15
0.86602540378
0.5
0
1.5222436401e-14
0
0
-1
143.53
0
1
0
0
1
0
0
0
0
0
-1
1
4_556
[SO4]B:1005
-0.5
0.86602540378
0
8.7886777541e-15
0.86602540378
0.5
0
1.5222436401e-14
0
0
-1
143.53
0
1
0
0
1
0
0
0
0
0
-1
1
4_556
[SO4]D:1013
-0.5
0.86602540378
0
8.7886777541e-15
0.86602540378
0.5
0
1.5222436401e-14
0
0
-1
143.53
0
1
0
0
1
0
0
0
0
0
-1
1
4_556
[SO4]B:1003
-0.5
0.86602540378
0
8.7886777541e-15
0.86602540378
0.5
0
1.5222436401e-14
0
0
-1
143.53
0
1
0
0
1
0
0
0
0
0
-1
1
4_556
[SO4]A:1009
-0.5
0.86602540378
0
8.7886777541e-15
0.86602540378
0.5
0
1.5222436401e-14
0
0
-1
143.53
0
1
0
0
1
0
0
0
0
0
-1
1
4_556
[OXY]B:5147
-0.5
0.86602540378
0
8.7886777541e-15
0.86602540378
0.5
0
1.5222436401e-14
0
0
-1
143.53
0
1
0
0
1
0
0
0
0
0
-1
1
4_556
1
2
0
2
2
0
3
2
0
4
2
0
5
2
0
6
2
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
2
2
17
2
2
18
1
1
19
2
2
20
0
0
21
2
0
22
2
0
23
2
0
24
2
0
25
2
2
26
0
0
27
2
2
28
0
0
29
2
0
30
2
0
31
2
0
32
2
0
33
2
0
34
1
0
35
2
0
36
0
0
37
2
0
38
2
2
39
2
2
40
2
0
41
2
0
42
2
0
43
2
0
44
0
0
45
2
2
46
2
2
47
0
0
48
2
2
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
3
Yes
3
18
4
This assembly appears to be stable in solution.
17.558410316
23345.740004
12966.393237
13.714001564
1599.0006901
-189.42181754
6
2
2
1
A2B2a6b4c4
ACBD[SO4][6][OXY][4][HEM][4]
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
[HEM]A:143
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
[OXY]A:5142
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
[HEM]B:148
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]B:1005
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]D:1013
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]B:1003
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]A:1009
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
[OXY]B:5147
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
[HEM]C:143
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]C:1011
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
[OXY]C:9142
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
[HEM]D:148
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]D:1007
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
[OXY]D:9147
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
0
2
1
0
3
1
0
4
1
0
5
1
0
6
1
0
7
1
1
8
1
1
9
1
1
10
0
0
11
0
0
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
0
0
21
1
0
22
1
0
23
1
0
24
1
0
25
0
0
26
1
1
27
0
0
28
0
0
29
1
0
30
1
0
31
1
0
32
1
0
33
1
0
34
0
0
35
1
0
36
1
1
37
1
0
38
0
0
39
0
0
40
1
0
41
1
0
42
1
0
43
1
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
1
1
51
0
0
52
0
0
53
1
1
4
2
0
This assembly appears to be stable in solution.
-0
270.20608355
104.22046604
0
0
-10.845237079
3
1
2
0
a2
[SO4][2]
[SO4]D:1001
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]D:1001
1
0
0
-2.9295592514e-15
0
-1
0
5.0741454671e-15
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_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
1
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
0
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
4
Yes
5
10
2
This assembly appears to be stable in solution.
7.551247665
13114.918169
5088.3220755
11.569273709
922.32790838
-92.966771844
6
2
1
0
ABa4b2c2
AB[SO4][4][OXY][2][HEM][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
[HEM]A:143
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
[OXY]A:5142
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
[HEM]B:148
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]B:1005
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]D:1013
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]B:1003
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]A:1009
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
[OXY]B:5147
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
1
0
4
0
0
5
1
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
1
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
1
0
30
0
0
31
0
0
32
1
0
33
1
1
34
0
0
35
1
0
36
0
0
37
1
0
38
0
0
39
0
0
40
1
0
41
1
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
5
8
2
This assembly appears to be stable in solution.
2.3246773708
13428.823215
4680.0697808
11.541639037
865.05031534
-74.807469495
6
2
1
0
ABa2b2c2
CD[SO4][2][OXY][2][HEM][2]
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
[HEM]C:143
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]C:1011
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
[OXY]C:9142
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
[HEM]D:148
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]D:1007
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
[OXY]D:9147
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
1
0
5
0
0
6
1
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
1
0
23
0
0
24
1
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
1
0
31
1
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
0
0
42
1
0
43
1
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
4
2
0
This assembly appears to be stable in solution.
-0
270.20608355
104.22046604
0
0
-10.845237079
3
1
2
0
a2
[SO4][2]
[SO4]D:1001
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]D:1001
1
0
0
-2.9295592514e-15
0
-1
0
5.0741454671e-15
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_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
1
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
0
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
5
Yes
6
18
4
This assembly appears to be stable in solution.
30.141889436
24661.431958
11930.780584
1.8040678623
292.2153275
-211.89346877
3
2
2
0
A2B2a6b4c4
C[2]D[2][SO4][6][OXY][4][HEM][4]
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
[HEM]C:143
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]C:1011
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
[OXY]C:9142
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
[HEM]D:148
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]D:1007
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
[OXY]D:9147
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
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[HEM]C:143
1
0
0
7.1054273576e-15
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]C:1011
1
0
0
2.9295592514e-15
0
-1
0
5.0741454671e-15
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[OXY]C:9142
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
D
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[HEM]D:148
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]D:1007
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[OXY]D:9147
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]D:1001
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]D:1001
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
1
0
0
2
2
0
3
0
0
4
2
0
5
0
0
6
2
0
7
0
0
8
0
0
9
0
0
10
0
0
11
1
0
12
0
0
13
0
0
14
0
0
15
0
0
16
0
0
17
2
0
18
1
0
19
0
0
20
0
0
21
0
0
22
2
0
23
0
0
24
2
0
25
0
0
26
0
0
27
2
0
28
0
0
29
0
0
30
2
0
31
2
0
32
0
0
33
0
0
34
1
0
35
0
0
36
0
0
37
0
0
38
2
2
39
2
2
40
0
0
41
0
0
42
2
0
43
2
0
44
0
0
45
2
2
46
2
2
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
5
10
2
This assembly appears to be stable in solution.
7.551247665
13114.918169
5088.3220755
11.569273709
922.32790838
-92.966771844
6
2
1
0
ABa4b2c2
AB[SO4][4][OXY][2][HEM][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
[HEM]A:143
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
[OXY]A:5142
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
[HEM]B:148
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]B:1005
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]D:1013
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]B:1003
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]A:1009
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
[OXY]B:5147
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
1
0
4
0
0
5
1
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
1
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
1
0
30
0
0
31
0
0
32
1
0
33
1
1
34
0
0
35
1
0
36
0
0
37
1
0
38
0
0
39
0
0
40
1
0
41
1
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
6
No
7
15
3
This assembly appears to be stable in solution.
1.3236003126
21903.535327
5909.8486484
11.407207642
220.53440864
-145.02121687
6
2
1
0
AB2a6b3c3
CBD[SO4][6][OXY][3][HEM][3]
C
1
0
0
5.8591185027e-15
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[HEM]C:143
1
0
0
5.8591185027e-15
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]C:1011
1
0
0
5.8591185027e-15
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[OXY]C:9142
1
0
0
5.8591185027e-15
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
D
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[HEM]D:148
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]D:1007
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[OXY]D:9147
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
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
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[HEM]B:148
1
0
0
7.1054273576e-15
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]B:1005
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]D:1013
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]B:1003
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]A:1009
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[OXY]B:5147
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
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
0
5
1
0
6
1
0
7
0
0
8
0
0
9
0
0
10
0
0
11
0
0
12
0
0
13
0
0
14
1
0
15
0
0
16
0
0
17
1
1
18
0
0
19
0
0
20
0
0
21
1
0
22
1
0
23
1
0
24
1
0
25
0
0
26
1
0
27
1
1
28
0
0
29
1
0
30
1
0
31
1
0
32
0
0
33
0
0
34
0
0
35
1
0
36
1
0
37
1
0
38
0
0
39
0
0
40
1
0
41
0
0
42
1
0
43
1
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
1
0
51
0
0
52
0
0
53
1
0
8
3
1
This assembly appears to be stable in solution.
-0
7140.8898901
1357.8593746
0
0
-20.204652522
6
1
1
0
Aab
A[OXY][HEM]
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
[HEM]A:143
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
[OXY]A:5142
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
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
1
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
1
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
4
2
0
This assembly appears to be stable in solution.
-0
270.20608355
104.22046604
0
0
-10.845237079
3
1
2
0
a2
[SO4][2]
[SO4]D:1001
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]D:1001
1
0
0
-2.9295592514e-15
0
-1
0
5.0741454671e-15
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_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
1
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
0
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
7
Yes
9
11
2
This assembly appears to be stable in solution.
4.2192580668
14899.68638
4022.1825468
11.712251158
316.50189839
-104.62438692
6
2
2
0
A2a5b2c2
BD[SO4][5][OXY][2][HEM][2]
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
[HEM]B:148
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]B:1005
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]D:1013
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]B:1003
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]A:1009
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
[OXY]B:5147
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
[HEM]D:148
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]D:1007
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
[OXY]D:9147
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
1
0
6
1
0
7
0
0
8
0
0
9
0
0
10
0
0
11
0
0
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
0
0
21
1
0
22
1
0
23
1
0
24
0
0
25
0
0
26
1
1
27
0
0
28
0
0
29
1
0
30
1
0
31
0
0
32
0
0
33
0
0
34
0
0
35
1
0
36
1
1
37
1
0
38
0
0
39
0
0
40
1
0
41
0
0
42
1
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
1
1
51
0
0
52
0
0
53
1
1
8
4
1
This assembly appears to be stable in solution.
-0
7444.9177647
1446.5972843
0
0
-29.442170646
6
1
1
0
Aabc
C[SO4][OXY][HEM]
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
[HEM]C:143
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]C:1011
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
[OXY]C:9142
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
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
1
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
1
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
0
0
42
0
0
43
1
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
8
3
1
This assembly appears to be stable in solution.
-0
7140.8898901
1357.8593746
0
0
-20.204652522
6
1
1
0
Aab
A[OXY][HEM]
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
[HEM]A:143
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
[OXY]A:5142
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
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
1
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
1
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
4
2
0
This assembly appears to be stable in solution.
-0
270.20608355
104.22046604
0
0
-10.845237079
3
1
2
0
a2
[SO4][2]
[SO4]D:1001
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]D:1001
1
0
0
-2.9295592514e-15
0
-1
0
5.0741454671e-15
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_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
1
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
0
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
8
No
10
8
2
This assembly appears to be stable in solution.
1.6293327256
14717.855029
3391.0379674
11.101475229
220.53440864
-75.004072533
6
2
1
0
ABa2b2c2
CD[SO4][2][OXY][2][HEM][2]
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
[HEM]C:143
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]C:1011
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
[OXY]C:9142
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
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[HEM]D:148
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]D:1007
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[OXY]D:9147
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
1
0
0
2
0
0
3
0
0
4
1
0
5
0
0
6
1
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
1
18
0
0
19
0
0
20
0
0
21
0
0
22
1
0
23
0
0
24
1
0
25
0
0
26
0
0
27
1
1
28
0
0
29
0
0
30
1
0
31
1
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
0
0
42
1
0
43
1
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
8
3
1
This assembly appears to be stable in solution.
-0
7140.8898901
1357.8593746
0
0
-20.204652522
6
1
1
0
Aab
A[OXY][HEM]
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
[HEM]A:143
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
[OXY]A:5142
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
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
1
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
1
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
11
7
1
This assembly appears to be stable in solution.
-0
7818.6840955
1885.8068842
0
0
-57.637932419
6
1
1
0
Aa4bc
B[SO4][4][OXY][HEM]
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
[HEM]B:148
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]B:1005
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]D:1013
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]B:1003
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]A:1009
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
[OXY]B:5147
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
1
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
1
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
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
0
36
0
0
37
1
0
38
0
0
39
0
0
40
1
0
41
0
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
4
2
0
This assembly appears to be stable in solution.
-0
270.20608355
104.22046604
0
0
-10.845237079
3
1
2
0
a2
[SO4][2]
[SO4]D:1001
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]D:1001
1
0
0
-2.9295592514e-15
0
-1
0
5.0741454671e-15
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_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
1
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
0
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
9
Yes
12
10
2
This assembly appears to be stable in solution.
10.482107541
14479.557076
3677.8995717
13.150215041
340.2422685
-93.361900953
3
3
2
0
A2a4b2c2
C[2][SO4][4][OXY][2][HEM][2]
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
[HEM]C:143
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]C:1011
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
[OXY]C:9142
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]D:1001
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]D:1001
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
C
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[HEM]C:143
1
0
0
7.1054273576e-15
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]C:1011
1
0
0
2.9295592514e-15
0
-1
0
5.0741454671e-15
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[OXY]C:9142
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
1
0
0
2
0
0
3
0
0
4
2
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
1
1
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
2
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
2
0
32
0
0
33
0
0
34
1
0
35
0
0
36
0
0
37
0
0
38
2
2
39
2
2
40
0
0
41
0
0
42
0
0
43
2
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
8
3
1
This assembly appears to be stable in solution.
-0
7140.8898901
1357.8593746
0
0
-20.204652522
6
1
1
0
Aab
A[OXY][HEM]
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
[HEM]A:143
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
[OXY]A:5142
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
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
1
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
1
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
11
7
1
This assembly appears to be stable in solution.
-0
7818.6840955
1885.8068842
0
0
-57.637932419
6
1
1
0
Aa4bc
B[SO4][4][OXY][HEM]
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
[HEM]B:148
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]B:1005
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]D:1013
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]B:1003
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]A:1009
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
[OXY]B:5147
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
1
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
1
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
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
0
36
0
0
37
1
0
38
0
0
39
0
0
40
1
0
41
0
0
42
0
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
11
4
1
This assembly appears to be stable in solution.
-0
7714.0060811
1503.3718659
0
0
-34.607242585
6
1
1
0
Aabc
D[SO4][OXY][HEM]
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
[HEM]D:148
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]D:1007
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
[OXY]D:9147
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
1
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
1
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
1
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
0
0
42
1
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
10
No
13
20
4
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-18.397271196
27883.947667
8522.5328218
36.107044261
1017.6001521
-169.24253515
3
4
2
0
A2B2a8b4c4
A[2]B[2][SO4][8][OXY][4][HEM][4]
A
1
0
0
45.9285
0
-1
0
79.550495515
0
0
-1
47.843333333
1
-1
0
1
0
-1
0
1
0
0
-1
0.33333333333
5_665
[HEM]A:143
1
0
0
45.9285
0
-1
0
79.550495515
0
0
-1
47.843333333
1
-1
0
1
0
-1
0
1
0
0
-1
0.33333333333
5_665
[OXY]A:5142
1
0
0
45.9285
0
-1
0
79.550495515
0
0
-1
47.843333333
1
-1
0
1
0
-1
0
1
0
0
-1
0.33333333333
5_665
B
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[HEM]B:148
1
0
0
2.0396351275e-14
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]B:1005
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]D:1013
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]B:1003
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]A:1009
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[OXY]B:5147
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
A
-0.5
0.86602540378
0
45.9285
-0.86602540378
-0.5
0
79.550495515
0
0
1
47.843333333
-1
1
0
1
-1
0
0
1
0
0
1
0.33333333333
3_665
[HEM]A:143
-0.5
0.86602540378
0
45.9285
-0.86602540378
-0.5
0
79.550495515
0
0
1
47.843333333
-1
1
0
1
-1
0
0
1
0
0
1
0.33333333333
3_665
[OXY]A:5142
-0.5
0.86602540378
0
45.9285
-0.86602540378
-0.5
0
79.550495515
0
0
1
47.843333333
-1
1
0
1
-1
0
0
1
0
0
1
0.33333333333
3_665
B
-0.5
-0.86602540378
0
137.7855
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
2
-1
1
0
1
0
0
-1
0.66666666667
6_765
[HEM]B:148
-0.5
-0.86602540378
0
137.7855
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
2
-1
1
0
1
0
0
-1
0.66666666667
6_765
[SO4]B:1005
-0.5
-0.86602540378
0
137.7855
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
2
-1
1
0
1
0
0
-1
0.66666666667
6_765
[SO4]D:1013
-0.5
-0.86602540378
0
137.7855
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
2
-1
1
0
1
0
0
-1
0.66666666667
6_765
[SO4]B:1003
-0.5
-0.86602540378
0
137.7855
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
2
-1
1
0
1
0
0
-1
0.66666666667
6_765
[SO4]A:1009
-0.5
-0.86602540378
0
137.7855
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
2
-1
1
0
1
0
0
-1
0.66666666667
6_765
[OXY]B:5147
-0.5
-0.86602540378
0
137.7855
-0.86602540378
0.5
0
79.550495515
0
0
-1
95.686666667
-1
0
0
2
-1
1
0
1
0
0
-1
0.66666666667
6_765
1
0
0
2
0
0
3
2
0
4
0
0
5
2
0
6
0
0
7
0
0
8
0
0
9
0
0
10
0
0
11
0
0
12
0
0
13
2
2
14
0
0
15
0
0
16
0
0
17
0
0
18
0
0
19
0
0
20
2
2
21
2
0
22
0
0
23
2
0
24
0
0
25
0
0
26
0
0
27
0
0
28
2
2
29
2
0
30
0
0
31
0
0
32
2
0
33
0
0
34
0
0
35
2
0
36
0
0
37
2
0
38
0
0
39
0
0
40
2
0
41
2
0
42
0
0
43
0
0
44
2
2
45
0
0
46
0
0
47
2
2
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
12
10
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
10.482107541
14479.557076
3677.8995717
13.150215041
340.2422685
-93.361900953
3
3
2
0
A2a4b2c2
C[2][SO4][4][OXY][2][HEM][2]
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
[HEM]C:143
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]C:1011
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
[OXY]C:9142
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]D:1001
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]D:1001
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
C
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[HEM]C:143
1
0
0
7.1054273576e-15
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]C:1011
1
0
0
2.9295592514e-15
0
-1
0
5.0741454671e-15
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[OXY]C:9142
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
1
0
0
2
0
0
3
0
0
4
2
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
1
1
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
2
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
2
0
32
0
0
33
0
0
34
1
0
35
0
0
36
0
0
37
0
0
38
2
2
39
2
2
40
0
0
41
0
0
42
0
0
43
2
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
11
4
1
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0
7714.0060811
1503.3718659
0
0
-34.607242585
6
1
1
0
Aabc
D[SO4][OXY][HEM]
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
[HEM]D:148
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]D:1007
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
[OXY]D:9147
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
1
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
1
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
1
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
0
0
42
1
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
11
No
14
10
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-6.1401437646
14647.928279
3555.3119652
11.18958882
155.82285321
-82.447992833
6
2
1
0
ABa4b2c2
AB[SO4][4][OXY][2][HEM][2]
A
1
0
0
45.9285
0
-1
0
79.550495515
0
0
-1
47.843333333
1
-1
0
1
0
-1
0
1
0
0
-1
0.33333333333
5_665
[HEM]A:143
1
0
0
45.9285
0
-1
0
79.550495515
0
0
-1
47.843333333
1
-1
0
1
0
-1
0
1
0
0
-1
0.33333333333
5_665
[OXY]A:5142
1
0
0
45.9285
0
-1
0
79.550495515
0
0
-1
47.843333333
1
-1
0
1
0
-1
0
1
0
0
-1
0.33333333333
5_665
B
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[HEM]B:148
1
0
0
2.0396351275e-14
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]B:1005
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]D:1013
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]B:1003
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[SO4]A:1009
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
[OXY]B:5147
1
0
0
0
0
1
0
0
0
0
1
-7.9675155362e-15
1
0
0
0
0
1
0
0
0
0
1
0
1_555
1
0
0
2
0
0
3
1
0
4
0
0
5
1
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
1
21
1
0
22
0
0
23
1
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
1
0
30
0
0
31
0
0
32
1
0
33
0
0
34
0
0
35
1
0
36
0
0
37
1
0
38
0
0
39
0
0
40
1
0
41
1
0
42
0
0
43
0
0
44
1
1
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
12
10
2
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
10.482107541
14479.557076
3677.8995717
13.150215041
340.2422685
-93.361900953
3
3
2
0
A2a4b2c2
C[2][SO4][4][OXY][2][HEM][2]
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
[HEM]C:143
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]C:1011
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
[OXY]C:9142
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]D:1001
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]D:1001
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
C
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[HEM]C:143
1
0
0
7.1054273576e-15
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[SO4]C:1011
1
0
0
2.9295592514e-15
0
-1
0
5.0741454671e-15
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
[OXY]C:9142
1
0
0
0
0
-1
0
0
0
0
-1
47.843333333
1
-1
0
0
0
-1
0
0
0
0
-1
0.33333333333
5_555
1
0
0
2
0
0
3
0
0
4
2
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
1
1
19
0
0
20
0
0
21
0
0
22
0
0
23
0
0
24
2
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
0
0
31
2
0
32
0
0
33
0
0
34
1
0
35
0
0
36
0
0
37
0
0
38
2
2
39
2
2
40
0
0
41
0
0
42
0
0
43
2
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0
11
4
1
This assembly may be formed from crystallographic
considerations, however it does not appear to be stable in
solution.
-0
7714.0060811
1503.3718659
0
0
-34.607242585
6
1
1
0
Aabc
D[SO4][OXY][HEM]
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
[HEM]D:148
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]D:1007
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
[OXY]D:9147
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
1
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
1
0
23
0
0
24
0
0
25
0
0
26
0
0
27
0
0
28
0
0
29
0
0
30
1
0
31
0
0
32
0
0
33
0
0
34
0
0
35
0
0
36
0
0
37
0
0
38
0
0
39
0
0
40
0
0
41
0
0
42
1
0
43
0
0
44
0
0
45
0
0
46
0
0
47
0
0
48
0
0
49
0
0
50
0
0
51
0
0
52
0
0
53
0
0