Chemistry Reference
In-Depth Information
TABLE 2.8
Water Molecule Coordination for the A53T Mutant at 4, 5, 6, and 7 Å for Each ns of Our MD 
Simulations for the Most and Least Hydrated Residues
1ns
2ns
3ns
4ns
4 Å 
CN
5 Å 
CN
6 Å 
CN
7 Å 
CN
4 Å 
CN
5 Å 
CN
6 Å 
CN
7 Å 
CN
4 Å 
CN
5 Å 
CN
6 Å 
CN
7 Å 
CN
4 Å 
CN
5 Å 
CN
6 Å 
CN
7 Å 
CN
Residue
1.M
4.5
10.6
20.6
34.8
4.3
9.9
19.3
32.7
4.5
10.1
19.4
32.6
4.4
10.1
19.6
33.0
9.S
3.0
6.7
12.6
21.7
2.5
5.6
10.7
19.0
2.2
5.2
10.2
18.5
2.2
5.2
10.1
18.4
31.G
2.6
6.5
12.8
23.2
2.4
5.6
11.1
21.3
2.4
5.7
11.6
21.8
2.2
5.5
11.2
21.2
35.E
3.3
8.3
16.2
27.6
2.6
6.7
13.5
23.5
2.5
6.3
12.8
22.3
2.3
5.8
12.1
21.7
38.L
3.0
7.6
15.4
27.2
2.3
5.7
11.9
21.9
2.3
5.8
12.2
22.5
2.3
5.9
12.3
22.5
47.G
2.2
5.3
10.7
20.4
2.1
5.0
10.0
18.8
2.0
4.9
10.0
18.8
2.1
4.7
9.4
18.3
48.V
2.4
6.5
13.4
23.8
2.1
5.8
12.3
22.2
2.4
6.4
13.1
23.1
2.1
5.8
12.0
21.3
53.A
2.7
6.6
13.3
23.7
2.8
6.9
13.7
24.2
2.8
6.8
13.6
24.2
2.8
6.9
13.7
24.2
59.T
2.2
5.5
11.5
21.1
2.4
6.0
12.5
22.6
2.4
5.9
12.1
22.2
2.4
6.0
12.3
22.5
63.T
2.3
6.0
12.6
23.6
2.3
6.2
12.9
24.0
2.3
6.3
13.1
24.2
2.3
6.1
12.6
23.6
67.G
2.4
5.9
11.8
21.9
2.5
6.1
12.1
22.1
2.5
6.2
12.2
22.5
2.3
5.7
11.5
21.5
90.A
3.0
7.7
15.5
27.4
2.1
5.7
12.3
23.6
2.0
5.5
12.0
23.2
2.1
5.7
12.1
23.0
96.K
4.7
11.4
22.1
36.8
4.8
11.7
22.6
37.5
4.6
11.1
21.6
35.8
4.5
10.9
21.0
34.7
101.G
4.3
10.4
19.6
33.6
4.5
10.9
20.4
34.1
4.5
10.8
20.1
33.2
4.5
10.6
19.5
32.5
102.K
4.5
11.0
21.7
36.6
4.5
10.9
21.6
36.7
4.6
11.2
21.9
36.9
4.5
11.1
21.6
36.4
105.E
4.4
11.2
21.9
37.1
4.6
11.4
22.2
37.6
4.6
11.7
22.8
38.2
4.6
11.6
22.6
37.7
106.G
4.1
10.1
19.5
34.4
4.6
11.0
20.8
36.1
4.7
11.5
21.5
36.5
4.6
11.1
20.7
35.2
115.D
4.3
10.3
19.6
32.9
4.6
11.0
21.4
35.7
4.8
11.4
21.8
36.0
4.6
10.8
21.0
35.1
129.S
4.6
11.3
21.4
35.8
4.5
11.2
21.8
36.8
4.6
11.3
22.0
37.1
4.8
11.7
22.3
37.2
139.E
4.5
11.3
21.9
37.2
4.6
11.6
22.6
38.0
4.7
11.7
22.6
37.8
4.8
11.8
23.0
38.6
140.A
5.0
12.0
23.1
38.7
4.7
11.5
22.4
38.0
4.6
11.5
22.3
37.8
5.0
12.1
23.1
38.6
The.underlined.values.are.the.most.hydrated.residues.
 
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