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Amino20x4 results

Density functional: MPW1B95

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 ALA_xag ALA_xac -1 1 1.169 0.91 0.36 0.51
2 ALA_xag ALA_xak -1 1 3.049 0.40 -0.25 -0.13
3 ALA_xag ALA_xai -1 1 3.319 0.97 0.40 0.51
4 ALA_xag ALA_xab -1 1 5.044 0.81 0.57 0.68
5 ARG_xci ARG_xak -1 1 1.576 -0.79 0.00 0.01
6 ARG_xci ARG_xbv -1 1 2.529 -0.46 -0.10 -0.06
7 ARG_xci ARG_xbx -1 1 2.800 -0.76 -0.33 -0.38
8 ARG_xci ARG_xby -1 1 6.459 0.81 0.24 0.40
9 ASN_xaf ASN_xaj -1 1 0.388 -0.53 -0.37 -0.42
10 ASN_xaf ASN_xae -1 1 4.109 0.00 0.14 0.22
11 ASN_xaf ASN_xab -1 1 4.760 -0.26 0.10 0.04
12 ASN_xaf ASN_xah -1 1 6.532 -0.07 0.41 0.19
13 ASP_xaz ASP_xad -1 1 0.157 0.26 0.82 0.60
14 ASP_xaz ASP_xay -1 1 1.974 0.74 1.01 0.88
15 ASP_xaz ASP_xau -1 1 2.897 0.81 0.71 0.58
16 ASP_xaz ASP_xbc -1 1 3.113 1.14 1.22 1.14
17 CYS_xai CYS_xah -1 1 0.277 0.33 -0.11 0.28
18 CYS_xai CYS_xag -1 1 0.979 -0.23 -0.40 -0.40
19 CYS_xai CYS_xao -1 1 0.992 0.25 0.02 0.23
20 CYS_xai CYS_xal -1 1 2.373 0.11 -0.38 -0.15
21 GLN_xai GLN_xan -1 1 0.424 0.27 -0.03 0.09
22 GLN_xai GLN_xat -1 1 3.272 0.08 0.25 0.39
23 GLN_xai GLN_xap -1 1 4.045 1.07 1.01 1.13
24 GLN_xai GLN_xal -1 1 4.152 0.94 0.73 0.85
25 GLU_xbi GLU_xav -1 1 1.335 -0.17 0.06 0.13
26 GLU_xbi GLU_xal -1 1 1.545 -0.38 0.19 0.23
27 GLU_xbi GLU_xar -1 1 2.939 -0.14 0.44 0.44
28 GLU_xbi GLU_xad -1 1 5.216 1.26 0.39 0.42
29 GLY_xac GLY_xae -1 1 1.091 -1.10 -0.47 -0.67
30 GLY_xac GLY_xad -1 1 2.627 -0.48 -0.15 -0.36
31 GLY_xac GLY_xab -1 1 2.743 -1.08 -0.71 -0.82
32 GLY_xac GLY_xag -1 1 4.086 -0.49 -0.69 -0.72
33 HIS_xa HIS_xam -1 1 2.769 -0.92 -0.69 -0.72
34 HIS_xa HIS_xah -1 1 2.992 -0.21 0.14 0.23
35 HIS_xa HIS_xau -1 1 7.318 0.15 0.22 -0.08
36 HIS_xa HIS_xav -1 1 7.370 0.12 0.35 0.40
37 ILE_xae ILE_xaj -1 1 0.187 -0.35 0.07 0.02
38 ILE_xae ILE_xa -1 1 0.595 -0.66 -0.30 -0.39
39 ILE_xae ILE_xag -1 1 0.963 -0.67 -0.21 -0.43
40 ILE_xae ILE_xak -1 1 0.995 -0.68 -0.24 -0.44
41 LEU_xap LEU_xad -1 1 0.338 -0.17 -0.14 -0.18
42 LEU_xap LEU_xae -1 1 1.524 -0.10 -0.45 -0.44
43 LEU_xap LEU_xbb -1 1 1.686 -0.36 -0.35 -0.43
44 LEU_xap LEU_xa -1 1 1.952 0.28 -0.11 -0.05
45 LYS_xap LYS_xao -1 1 0.058 -0.06 -0.13 -0.08
46 LYS_xap LYS_xan -1 1 0.199 -0.03 -0.03 -0.03
47 LYS_xap LYS_xas -1 1 0.456 0.20 -0.02 -0.05
48 LYS_xap LYS_xat -1 1 0.540 0.34 -0.21 -0.15
49 MET_xbf MET_xag -1 1 1.814 0.77 1.55 1.27
50 MET_xbf MET_xbm -1 1 2.459 0.58 1.53 1.50
51 MET_xbf MET_xav -1 1 2.466 0.18 0.91 0.63
52 MET_xbf MET_xbo -1 1 2.896 0.56 1.50 1.35
53 PHE_xaw PHE_xab -1 1 0.872 -0.38 0.06 0.17
54 PHE_xaw PHE_xar -1 1 1.719 0.22 -0.10 0.08
55 PHE_xaw PHE_xan -1 1 1.840 -0.36 -0.13 -0.33
56 PHE_xaw PHE_xal -1 1 1.889 0.14 -0.10 -0.13
57 PRO_xae PRO_xad -1 1 1.396 -0.02 0.38 0.08
58 PRO_xae PRO_xac -1 1 3.211 0.00 -0.03 -0.26
59 PRO_xae PRO_xaf -1 1 4.187 0.13 0.24 -0.08
60 PRO_xae PRO_xab -1 1 6.014 0.12 0.31 0.02
61 SER_xad SER_xah -1 1 3.026 0.01 0.19 0.09
62 SER_xad SER_xaf -1 1 3.103 -0.21 0.01 -0.12
63 SER_xad SER_xak -1 1 3.513 -0.05 0.39 0.20
64 SER_xad SER_xar -1 1 4.183 -0.58 -0.04 -0.35
65 THR_xa THR_xab -1 1 1.339 0.10 0.34 0.14
66 THR_xa THR_xag -1 1 3.080 -0.16 -0.35 -0.38
67 THR_xa THR_xah -1 1 3.506 0.07 -0.28 -0.19
68 THR_xa THR_xal -1 1 4.224 0.29 -0.08 0.05
69 TRP_xao TRP_xag -1 1 1.293 -0.19 0.15 0.16
70 TRP_xao TRP_xah -1 1 2.828 0.68 -0.51 -0.28
71 TRP_xao TRP_xaf -1 1 3.244 0.86 -0.16 -0.06
72 TRP_xao TRP_xac -1 1 4.057 0.13 -0.35 -0.32
73 TYR_xag TYR_xar -1 1 0.093 0.12 0.07 0.08
74 TYR_xag TYR_xab -1 1 0.903 -0.16 0.24 0.36
75 TYR_xag TYR_xah -1 1 1.707 -0.23 -0.03 -0.23
76 TYR_xag TYR_xan -1 1 1.772 0.39 0.05 0.23
77 VAL_xad VAL_xaj -1 1 0.849 -0.39 -0.37 -0.44
78 VAL_xad VAL_xah -1 1 0.860 -0.45 -0.32 -0.53
79 VAL_xad VAL_xaf -1 1 1.355 -0.08 -0.14 -0.13
80 VAL_xad VAL_xak -1 1 1.484 0.66 0.34 0.30
MD 0.05 0.10 0.07
MAD 0.41 0.35 0.36
RMSD 0.52 0.49 0.48