FMODB ID: NNGNQ
Calculation Name: 2A35-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2A35
Chain ID: A
UniProt ID: Q9HX10
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
Optimization | MOE:Amber10:EHT |
---|---|
Restraint | OptHSide |
Protonation | MOE:Protonate 3D |
Complement | MOE:Structure Preparation |
Water | No |
Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 212 |
LigandCharge | CYM=-1 |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -2425374.666109 |
---|---|
FMO2-HF: Nuclear repulsion | 2345964.471406 |
FMO2-HF: Total energy | -79410.194703 |
FMO2-MP2: Total energy | -79645.58312 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)
Summations of interaction energy for
fragment #1(A:4:THR)
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-7.267 | -2.336 | 6.738 | -4.026 | -7.641 | -0.02 |
Interaction energy analysis for fragmet #1(A:4:THR)
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | A | 6 | LYS | 1 | 0.801 | 0.894 | 2.518 | -2.080 | 0.619 | 1.161 | -1.600 | -2.260 | -0.013 |
4 | A | 7 | ARG | 1 | 0.932 | 0.967 | 5.219 | 1.668 | 1.756 | -0.001 | -0.002 | -0.084 | 0.000 |
5 | A | 8 | VAL | 0 | 0.037 | 0.016 | 6.348 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | LEU | 0 | 0.020 | 0.028 | 9.089 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | LEU | 0 | -0.008 | -0.010 | 12.262 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | ALA | 0 | 0.031 | 0.019 | 13.909 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | GLY | 0 | 0.035 | -0.010 | 17.438 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | ALA | 0 | 0.005 | -0.001 | 16.596 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | THR | 0 | 0.025 | 0.015 | 17.875 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | GLY | 0 | -0.029 | 0.006 | 20.670 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | LEU | 0 | -0.006 | -0.005 | 20.070 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | THR | 0 | 0.024 | -0.023 | 15.936 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | GLY | 0 | -0.022 | -0.008 | 15.897 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | GLU | -1 | -0.883 | -0.942 | 15.559 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | HIS | 0 | -0.027 | -0.047 | 15.448 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | LEU | 0 | -0.043 | -0.017 | 9.571 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | LEU | 0 | -0.003 | -0.006 | 11.051 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | ASP | -1 | -0.913 | -0.951 | 11.815 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | ARG | 1 | 0.839 | 0.912 | 6.820 | -0.963 | -0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | ILE | 0 | 0.010 | 0.005 | 7.148 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | LEU | 0 | -0.006 | -0.008 | 7.462 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | SER | 0 | -0.058 | -0.024 | 9.293 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | GLU | -1 | -0.793 | -0.880 | 4.092 | 2.267 | 2.398 | 0.000 | -0.016 | -0.115 | 0.000 |
26 | A | 29 | PRO | 0 | 0.021 | 0.008 | 5.879 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 30 | THR | 0 | -0.034 | -0.013 | 1.945 | -2.476 | -2.544 | 2.930 | -1.041 | -1.821 | -0.001 |
28 | A | 31 | LEU | 0 | 0.048 | 0.043 | 4.514 | -1.323 | -1.188 | -0.001 | -0.011 | -0.123 | 0.000 |
29 | A | 32 | ALA | 0 | -0.084 | -0.047 | 5.247 | 0.406 | 0.425 | -0.001 | -0.001 | -0.017 | 0.000 |
30 | A | 33 | LYS | 1 | 0.833 | 0.903 | 8.071 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | VAL | 0 | 0.000 | 0.012 | 8.968 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | ILE | 0 | 0.022 | 0.019 | 11.001 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | ALA | 0 | 0.011 | -0.004 | 14.306 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | PRO | 0 | -0.003 | 0.026 | 16.233 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | ALA | 0 | -0.001 | 0.001 | 19.810 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | ARG | 1 | 0.973 | 0.987 | 21.977 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | LYS | 1 | 0.915 | 0.942 | 24.058 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | ALA | 0 | 0.036 | 0.023 | 23.120 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | LEU | 0 | -0.018 | -0.004 | 17.753 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | ALA | 0 | -0.005 | -0.004 | 19.601 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | GLU | -1 | -0.917 | -0.957 | 18.823 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | HIS | 0 | 0.058 | 0.009 | 12.668 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | PRO | 0 | 0.004 | 0.000 | 15.525 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | ARG | 1 | 0.764 | 0.884 | 7.950 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | LEU | 0 | -0.031 | -0.012 | 12.445 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | ASP | -1 | -0.806 | -0.882 | 14.615 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | ASN | 0 | 0.012 | -0.023 | 16.795 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | PRO | 0 | 0.035 | 0.038 | 19.125 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | VAL | 0 | 0.008 | -0.011 | 22.167 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | GLY | 0 | -0.008 | -0.010 | 24.760 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | PRO | 0 | -0.044 | -0.028 | 25.633 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | LEU | 0 | 0.043 | 0.018 | 20.688 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ALA | 0 | 0.014 | 0.003 | 24.458 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | GLU | -1 | -0.873 | -0.946 | 26.747 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | LEU | 0 | -0.015 | -0.009 | 22.818 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | LEU | 0 | -0.029 | -0.008 | 20.182 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | PRO | 0 | -0.019 | -0.022 | 22.483 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | GLN | 0 | -0.043 | -0.013 | 24.503 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | LEU | 0 | -0.050 | -0.002 | 18.063 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | ASP | -1 | -0.864 | -0.919 | 19.589 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | GLY | 0 | 0.007 | -0.008 | 16.520 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | SER | 0 | -0.061 | -0.032 | 13.814 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | ILE | 0 | -0.031 | -0.031 | 11.245 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | ASP | -1 | -0.802 | -0.869 | 6.873 | -2.715 | -2.715 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | THR | 0 | 0.000 | -0.021 | 6.721 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | ALA | 0 | 0.004 | 0.008 | 9.148 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | PHE | 0 | 0.034 | 0.010 | 7.137 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | CYS | 0 | -0.039 | -0.001 | 13.154 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | CYS | 0 | -0.014 | -0.007 | 15.302 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | LEU | 0 | 0.008 | 0.002 | 18.113 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | GLY | 0 | 0.035 | 0.009 | 21.758 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | THR | 0 | -0.035 | -0.019 | 24.728 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | THR | 0 | -0.021 | -0.035 | 28.307 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | ILE | 0 | 0.058 | 0.017 | 31.602 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | LYS | 1 | 0.827 | 0.907 | 34.994 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | GLU | -1 | -0.812 | -0.898 | 32.052 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | ALA | 0 | -0.042 | -0.003 | 32.420 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | GLY | 0 | -0.001 | 0.001 | 34.157 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | SER | 0 | -0.037 | -0.052 | 36.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | GLU | -1 | -0.892 | -0.953 | 35.988 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | GLU | -1 | -0.842 | -0.903 | 34.847 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | ALA | 0 | -0.005 | 0.003 | 34.165 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | PHE | 0 | -0.019 | -0.021 | 29.295 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | ARG | 1 | 0.849 | 0.921 | 30.182 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | ALA | 0 | 0.036 | 0.037 | 29.582 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | VAL | 0 | -0.051 | -0.032 | 26.213 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | ASP | -1 | -0.778 | -0.904 | 25.577 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | PHE | 0 | -0.016 | -0.009 | 25.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ASP | -1 | -0.858 | -0.942 | 25.702 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | LEU | 0 | -0.013 | -0.005 | 24.018 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | PRO | 0 | 0.019 | -0.003 | 20.951 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | LEU | 0 | 0.054 | 0.059 | 20.864 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | ALA | 0 | -0.004 | -0.003 | 22.475 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | VAL | 0 | -0.005 | -0.013 | 17.627 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | GLY | 0 | 0.021 | 0.010 | 17.869 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | LYS | 1 | 0.893 | 0.932 | 18.794 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | ARG | 1 | 0.854 | 0.918 | 19.791 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | ALA | 0 | 0.044 | 0.004 | 15.122 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | LEU | 0 | -0.005 | -0.001 | 16.357 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | GLU | -1 | -0.884 | -0.912 | 17.833 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | MET | 0 | -0.077 | -0.023 | 16.381 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | GLY | 0 | -0.007 | -0.005 | 15.246 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | ALA | 0 | -0.066 | -0.011 | 12.289 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | ARG | 1 | 0.951 | 0.953 | 7.055 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | HIS | 0 | -0.014 | 0.004 | 7.256 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | TYR | 0 | -0.037 | -0.016 | 10.830 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | LEU | 0 | -0.002 | 0.004 | 8.602 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | VAL | 0 | -0.001 | -0.002 | 12.851 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | VAL | 0 | -0.005 | 0.003 | 16.414 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | SER | 0 | -0.047 | -0.048 | 18.518 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | ALA | 0 | -0.017 | -0.032 | 21.595 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | LEU | 0 | 0.033 | 0.013 | 23.944 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | GLY | 0 | -0.011 | -0.015 | 25.584 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | ALA | 0 | -0.046 | 0.006 | 25.080 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | ASP | -1 | -0.765 | -0.893 | 27.158 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | ALA | 0 | 0.003 | 0.020 | 29.587 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | LYS | 1 | 0.839 | 0.900 | 31.236 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | SER | 0 | -0.001 | 0.019 | 32.824 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | SER | 0 | 0.046 | 0.008 | 34.704 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | ILE | 0 | -0.029 | -0.006 | 34.057 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | PHE | 0 | 0.041 | 0.021 | 33.942 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | TYR | 0 | 0.021 | 0.008 | 26.776 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | ASN | 0 | -0.012 | -0.023 | 29.432 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | ARG | 1 | 0.903 | 0.967 | 29.530 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | VAL | 0 | 0.016 | 0.015 | 28.683 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | LYS | 1 | 0.872 | 0.947 | 23.251 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | GLY | 0 | 0.043 | 0.021 | 25.472 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | GLU | -1 | -0.874 | -0.947 | 26.916 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | LEU | 0 | -0.033 | -0.009 | 21.845 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | GLU | -1 | -0.728 | -0.826 | 21.843 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | GLN | 0 | -0.043 | -0.013 | 23.026 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | ALA | 0 | 0.028 | 0.017 | 25.232 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | LEU | 0 | -0.008 | -0.018 | 19.184 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | GLN | 0 | -0.076 | -0.059 | 20.904 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | GLU | -1 | -0.930 | -0.950 | 22.212 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | GLN | 0 | -0.101 | -0.046 | 20.427 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | GLY | 0 | 0.017 | 0.017 | 20.807 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | TRP | 0 | -0.057 | -0.024 | 13.532 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | PRO | 0 | -0.056 | -0.016 | 13.193 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | GLN | 0 | -0.008 | -0.017 | 9.195 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | LEU | 0 | 0.006 | 0.011 | 13.341 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | THR | 0 | -0.020 | -0.022 | 11.323 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | ILE | 0 | -0.010 | -0.003 | 14.019 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | ALA | 0 | 0.018 | 0.017 | 15.561 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | ARG | 1 | 0.782 | 0.850 | 17.413 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | PRO | 0 | 0.024 | 0.012 | 19.483 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | SER | 0 | 0.048 | 0.021 | 21.804 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | LEU | 0 | -0.007 | 0.008 | 25.320 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | LEU | 0 | -0.038 | -0.004 | 27.801 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | PHE | 0 | 0.024 | 0.007 | 26.233 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | GLY | 0 | 0.030 | 0.018 | 28.457 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | PRO | 0 | -0.066 | -0.032 | 30.437 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | ARG | 1 | 0.835 | 0.893 | 33.197 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | GLU | -1 | -0.939 | -0.950 | 31.368 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | GLU | -1 | -0.806 | -0.915 | 32.848 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | PHE | 0 | -0.028 | -0.006 | 29.414 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | ARG | 1 | 0.957 | 0.970 | 29.471 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | LEU | 0 | 0.032 | 0.014 | 21.993 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | ALA | 0 | 0.008 | -0.012 | 24.633 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | GLU | -1 | -0.834 | -0.889 | 25.955 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | ILE | 0 | -0.023 | -0.006 | 20.718 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | LEU | 0 | -0.054 | -0.005 | 20.039 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | ALA | 0 | -0.024 | -0.021 | 22.628 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | ALA | 0 | -0.033 | -0.008 | 25.096 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | PRO | 0 | -0.004 | 0.017 | 26.510 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | ILE | 0 | 0.029 | 0.016 | 28.659 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | ALA | 0 | 0.017 | 0.003 | 31.450 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | ARG | 1 | 0.848 | 0.904 | 32.846 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | ILE | 0 | 0.040 | 0.027 | 35.196 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | LEU | 0 | 0.041 | 0.025 | 31.018 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | PRO | 0 | -0.046 | 0.003 | 32.187 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | GLY | 0 | 0.045 | 0.018 | 28.638 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | LYS | 1 | 0.931 | 0.959 | 27.110 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | TYR | 0 | 0.046 | -0.002 | 26.223 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | HIS | 0 | 0.004 | 0.002 | 24.991 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | GLY | 0 | 0.057 | 0.031 | 22.440 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | ILE | 0 | -0.042 | -0.014 | 20.984 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | GLU | -1 | -0.835 | -0.911 | 20.386 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | ALA | 0 | -0.001 | 0.004 | 19.210 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | CYM | -1 | -0.840 | -0.844 | 16.753 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | ASP | -1 | -0.832 | -0.913 | 15.439 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | LEU | 0 | -0.003 | -0.005 | 15.354 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | ALA | 0 | 0.014 | 0.009 | 13.143 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | ARG | 1 | 0.813 | 0.858 | 11.072 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | ALA | 0 | -0.017 | -0.018 | 10.501 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | LEU | 0 | 0.008 | 0.004 | 11.123 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | TRP | 0 | 0.024 | -0.003 | 2.694 | -1.266 | -0.464 | 0.528 | -0.316 | -1.014 | -0.002 |
188 | A | 191 | ARG | 1 | 0.835 | 0.888 | 6.252 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | LEU | 0 | 0.001 | 0.003 | 7.423 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | ALA | 0 | -0.017 | -0.007 | 5.729 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | LEU | 0 | -0.065 | -0.028 | 2.467 | -1.219 | -0.244 | 2.123 | -1.024 | -2.074 | -0.004 |
192 | A | 195 | GLU | -1 | -0.923 | -0.940 | 4.108 | 0.507 | 0.657 | -0.001 | -0.015 | -0.133 | 0.000 |
193 | A | 196 | GLU | -1 | -0.969 | -0.964 | 5.910 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | GLY | 0 | 0.018 | -0.002 | 7.502 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | LYS | 1 | 0.842 | 0.925 | 11.201 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | GLY | 0 | 0.015 | 0.009 | 14.149 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | VAL | 0 | 0.014 | 0.002 | 15.523 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | ARG | 1 | 0.825 | 0.905 | 12.553 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | PHE | 0 | 0.009 | 0.006 | 16.628 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | VAL | 0 | -0.027 | -0.007 | 14.348 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | GLU | -1 | -0.795 | -0.905 | 17.824 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | SER | 0 | 0.029 | -0.016 | 20.030 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | ASP | -1 | -0.842 | -0.928 | 21.325 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | GLU | -1 | -0.870 | -0.920 | 17.372 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | LEU | 0 | 0.013 | -0.001 | 15.560 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | ARG | 1 | 0.922 | 0.970 | 17.188 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | LYS | 1 | 0.934 | 0.970 | 17.685 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | LEU | 0 | -0.016 | -0.009 | 12.193 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | GLY | 0 | 0.023 | 0.026 | 13.849 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | LYS | 1 | 0.755 | 0.854 | 15.604 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | GLY | 0 | -0.001 | 0.020 | 17.426 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | SER | 0 | -0.021 | 0.002 | 14.518 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |