FMODB ID: 2NRZR
Calculation Name: 2E8G-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2E8G
Chain ID: A
UniProt ID: O58271
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 | OptH |
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 | 240 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -3045608.467634 |
---|---|
FMO2-HF: Nuclear repulsion | 2952530.467011 |
FMO2-HF: Total energy | -93078.000623 |
FMO2-MP2: Total energy | -93353.556209 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
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. |
-8.876 | -5.156 | 7.345 | -4.215 | -6.845 | -0.024 |
Interaction energy analysis for fragmet #1(A:1:MET)
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 | 3 | ASP | -1 | -0.794 | -0.894 | 2.840 | -2.843 | -0.275 | 0.517 | -1.141 | -1.943 | -0.005 |
4 | A | 4 | THR | 0 | 0.000 | -0.018 | 4.356 | 0.518 | 0.694 | -0.001 | -0.015 | -0.160 | 0.000 |
5 | A | 5 | SER | 0 | -0.078 | -0.030 | 6.767 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 6 | LYS | 1 | 0.922 | 0.953 | 8.164 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 7 | ASP | -1 | -0.730 | -0.816 | 9.106 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 8 | TYR | 0 | 0.044 | 0.000 | 10.736 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 9 | ARG | 1 | 0.761 | 0.850 | 11.014 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 10 | LEU | 0 | 0.015 | 0.006 | 10.724 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 11 | LEU | 0 | -0.013 | 0.010 | 13.485 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 12 | VAL | 0 | 0.004 | 0.000 | 15.938 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 13 | ALA | 0 | 0.002 | 0.004 | 17.410 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 14 | GLU | -1 | -0.818 | -0.907 | 16.706 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 15 | LYS | 1 | 0.887 | 0.952 | 19.220 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 16 | SER | 0 | -0.050 | -0.037 | 21.749 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 17 | VAL | 0 | 0.023 | 0.014 | 21.953 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 18 | GLU | -1 | -0.888 | -0.946 | 21.970 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 19 | LEU | 0 | -0.045 | -0.014 | 25.663 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 20 | PHE | 0 | 0.026 | 0.017 | 27.339 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 21 | ILE | 0 | 0.001 | -0.001 | 26.655 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 22 | ARG | 1 | 0.990 | 1.005 | 29.897 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 23 | THR | 0 | -0.061 | -0.047 | 31.496 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 24 | ILE | 0 | -0.023 | -0.014 | 32.947 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 25 | GLU | -1 | -0.961 | -0.993 | 33.043 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 26 | GLY | 0 | -0.022 | 0.001 | 36.012 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
27 | A | 27 | ALA | 0 | -0.022 | 0.012 | 37.912 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
28 | A | 28 | LYS | 1 | 0.932 | 0.962 | 39.624 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 29 | PHE | 0 | 0.040 | 0.013 | 41.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 30 | ARG | 1 | 0.867 | 0.947 | 43.277 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 31 | GLY | 0 | 0.037 | 0.022 | 44.283 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 32 | GLN | 0 | -0.006 | -0.005 | 45.482 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 33 | TRP | 0 | 0.025 | -0.002 | 36.798 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 34 | ASP | -1 | -0.809 | -0.887 | 38.107 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 35 | LYS | 1 | 0.842 | 0.925 | 37.262 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 36 | LYS | 1 | 0.919 | 0.955 | 34.109 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 37 | ARG | 1 | 1.025 | 1.015 | 32.114 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 38 | SER | 0 | 0.019 | 0.002 | 32.848 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 39 | ILE | 0 | -0.018 | -0.019 | 31.120 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 40 | GLN | 0 | -0.072 | -0.040 | 29.958 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 41 | LEU | 0 | -0.008 | 0.001 | 28.750 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 42 | ALA | 0 | 0.036 | 0.017 | 26.577 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 43 | LYS | 1 | 0.939 | 0.955 | 25.161 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 44 | GLU | -1 | -0.840 | -0.914 | 24.536 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 45 | MET | 0 | -0.031 | 0.012 | 22.070 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 46 | ILE | 0 | 0.037 | 0.023 | 20.027 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 47 | PRO | 0 | -0.006 | -0.008 | 18.609 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 48 | ASH | 0 | -0.045 | -0.057 | 17.270 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 49 | ILE | 0 | 0.010 | -0.002 | 15.531 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 50 | GLN | 0 | 0.029 | 0.011 | 14.160 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 51 | ALA | 0 | -0.008 | -0.007 | 12.878 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 52 | LEU | 0 | -0.001 | 0.005 | 11.159 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 53 | ARG | 1 | 0.830 | 0.908 | 9.478 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 54 | TYR | 0 | -0.065 | -0.017 | 8.573 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 55 | SER | 0 | -0.028 | -0.009 | 7.789 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 56 | TYR | 0 | -0.038 | -0.031 | 2.635 | 0.419 | -1.213 | 6.434 | -1.739 | -3.062 | -0.005 |
57 | A | 57 | ILE | 0 | 0.005 | 0.015 | 2.781 | -5.578 | -3.289 | 0.396 | -1.257 | -1.427 | -0.014 |
58 | A | 58 | ASP | -1 | -0.857 | -0.936 | 4.164 | -0.363 | -0.156 | 0.000 | -0.044 | -0.161 | 0.000 |
59 | A | 59 | PRO | 0 | -0.041 | -0.026 | 6.481 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 60 | GLU | -1 | -0.848 | -0.957 | 9.305 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 61 | GLU | -1 | -0.930 | -0.966 | 8.748 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 62 | LEU | 0 | -0.083 | -0.023 | 8.713 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 63 | VAL | 0 | -0.040 | -0.024 | 11.889 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 64 | ASP | -1 | -0.969 | -0.982 | 14.989 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 65 | THR | 0 | -0.001 | 0.005 | 13.626 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 66 | PRO | 0 | 0.025 | -0.016 | 15.724 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 67 | GLN | 0 | 0.080 | 0.053 | 14.582 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 68 | MET | 0 | -0.001 | 0.016 | 15.334 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 69 | LYS | 1 | 0.918 | 0.954 | 18.011 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 70 | ASP | -1 | -0.780 | -0.844 | 20.795 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 71 | LEU | 0 | -0.006 | -0.005 | 17.819 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 72 | LYS | 1 | 0.910 | 0.952 | 21.886 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 73 | GLU | -1 | -0.948 | -0.970 | 24.117 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 74 | LYS | 1 | 0.874 | 0.935 | 24.408 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 75 | ALA | 0 | 0.007 | 0.002 | 25.839 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 76 | LYS | 1 | 0.938 | 0.963 | 26.804 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 77 | GLY | 0 | 0.058 | 0.030 | 29.861 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 78 | ILE | 0 | -0.028 | -0.026 | 28.275 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 79 | ILE | 0 | -0.034 | -0.003 | 31.054 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 80 | GLU | -1 | -0.926 | -0.959 | 33.792 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 81 | ALA | 0 | -0.027 | -0.002 | 34.913 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 82 | LEU | 0 | -0.069 | -0.047 | 33.657 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 83 | GLY | 0 | -0.001 | -0.001 | 37.514 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 84 | GLY | 0 | -0.013 | -0.003 | 37.871 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 85 | GLU | -1 | -0.903 | -0.965 | 36.675 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 86 | ASP | -1 | -0.855 | -0.924 | 37.967 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 87 | TRP | 0 | -0.041 | -0.020 | 34.056 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 88 | HIS | 0 | -0.026 | -0.033 | 36.757 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 89 | HIS | 0 | 0.038 | 0.014 | 39.510 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 90 | LYS | 1 | 0.914 | 0.966 | 42.608 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 91 | PHE | 0 | -0.051 | 0.003 | 38.406 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 92 | LEU | 0 | -0.006 | -0.005 | 41.233 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 93 | SER | 0 | -0.039 | -0.032 | 44.289 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 94 | GLN | 0 | -0.032 | -0.019 | 45.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 95 | ALA | 0 | 0.017 | -0.003 | 45.869 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 96 | SER | 0 | -0.043 | -0.022 | 47.843 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 97 | ARG | 1 | 0.939 | 0.974 | 51.074 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 98 | GLU | -1 | -0.896 | -0.950 | 46.819 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 99 | ASP | -1 | -0.892 | -0.936 | 46.912 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 100 | ARG | 1 | 0.859 | 0.913 | 44.868 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 101 | GLU | -1 | -0.772 | -0.876 | 42.909 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 102 | LYS | 1 | 0.988 | 1.002 | 41.618 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 103 | VAL | 0 | -0.056 | -0.039 | 40.310 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 104 | GLU | -1 | -0.824 | -0.919 | 39.781 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 105 | GLU | -1 | -0.925 | -0.957 | 36.390 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 106 | GLN | 0 | -0.026 | -0.027 | 35.707 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 107 | VAL | 0 | -0.021 | -0.011 | 35.013 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 108 | ALA | 0 | 0.038 | 0.022 | 34.624 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 109 | ARG | 1 | 0.928 | 0.959 | 31.335 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 110 | ILE | 0 | -0.004 | 0.001 | 30.257 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 111 | LYS | 1 | 0.940 | 0.977 | 30.463 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 112 | PHE | 0 | -0.010 | 0.009 | 24.107 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 113 | PHE | 0 | 0.021 | 0.004 | 24.733 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 114 | LEU | 0 | 0.009 | 0.003 | 25.655 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 115 | ASN | 0 | 0.001 | -0.010 | 26.224 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 116 | THR | 0 | -0.022 | -0.003 | 21.277 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 117 | ILE | 0 | 0.005 | 0.006 | 21.277 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 118 | LEU | 0 | -0.055 | -0.038 | 22.033 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 119 | ASN | 0 | -0.004 | -0.001 | 23.031 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 120 | LEU | 0 | -0.004 | 0.004 | 16.008 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 121 | ASP | -1 | -0.833 | -0.934 | 17.411 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 122 | ARG | 1 | 0.899 | 0.948 | 17.754 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 123 | ARG | 1 | 0.777 | 0.869 | 17.693 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 124 | LEU | 0 | 0.000 | -0.005 | 12.190 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 125 | LYS | 1 | 0.972 | 0.986 | 13.486 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 126 | LEU | 0 | -0.083 | -0.023 | 15.483 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 127 | GLY | 0 | 0.060 | 0.045 | 11.478 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 128 | LYS | 1 | 0.887 | 0.959 | 4.575 | -1.787 | -1.675 | -0.001 | -0.019 | -0.092 | 0.000 |
129 | A | 129 | ILE | 0 | -0.001 | -0.006 | 9.628 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 130 | ASN | 0 | 0.013 | 0.003 | 10.552 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 131 | ASP | -1 | -0.746 | -0.843 | 12.658 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 132 | PRO | 0 | 0.018 | 0.005 | 16.326 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 133 | VAL | 0 | 0.006 | -0.002 | 18.310 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 134 | ILE | 0 | -0.030 | -0.001 | 14.926 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 135 | ALA | 0 | -0.036 | -0.021 | 17.282 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 136 | VAL | 0 | -0.022 | -0.012 | 18.755 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 137 | ASP | -1 | -0.795 | -0.860 | 22.515 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 138 | ILE | 0 | 0.007 | -0.009 | 24.831 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 139 | VAL | 0 | -0.007 | 0.001 | 27.172 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 140 | VAL | 0 | -0.051 | -0.013 | 30.216 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 141 | GLY | 0 | 0.037 | 0.017 | 33.352 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 142 | GLU | -1 | -0.955 | -0.982 | 36.502 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 143 | VAL | 0 | -0.063 | -0.028 | 40.229 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 144 | MET | 0 | 0.006 | 0.015 | 41.723 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 145 | SER | 0 | 0.007 | 0.000 | 44.652 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 146 | VAL | 0 | -0.005 | -0.008 | 44.307 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 147 | GLY | 0 | 0.019 | 0.013 | 46.424 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 148 | LYS | 1 | 0.919 | 0.964 | 46.788 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 149 | HIS | 0 | 0.001 | -0.001 | 43.228 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 150 | PRO | 0 | -0.018 | -0.024 | 46.915 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 151 | SER | 0 | -0.048 | -0.027 | 47.651 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 152 | ALA | 0 | 0.052 | 0.038 | 44.948 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 153 | ASP | -1 | -0.916 | -0.957 | 46.950 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 154 | ARG | 1 | 0.893 | 0.941 | 44.566 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 155 | LEU | 0 | 0.008 | -0.002 | 40.207 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 156 | LEU | 0 | -0.026 | 0.004 | 42.765 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 157 | VAL | 0 | 0.009 | -0.003 | 42.168 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 158 | THR | 0 | -0.027 | -0.023 | 40.136 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 159 | ASN | 0 | 0.064 | 0.035 | 41.241 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 160 | VAL | 0 | 0.012 | 0.000 | 37.047 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 161 | ASN | 0 | 0.058 | 0.028 | 38.853 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 162 | ILE | 0 | -0.014 | -0.033 | 32.632 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 163 | GLY | 0 | 0.029 | 0.010 | 34.704 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 164 | GLU | -1 | -0.952 | -0.963 | 33.007 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 165 | ARG | 1 | 0.865 | 0.931 | 31.078 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 166 | ALA | 0 | 0.009 | 0.008 | 37.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 167 | VAL | 0 | -0.068 | -0.029 | 34.163 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 168 | THR | 0 | 0.046 | 0.032 | 37.611 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 169 | VAL | 0 | -0.056 | -0.016 | 35.389 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 170 | VAL | 0 | 0.008 | 0.013 | 37.473 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 171 | THR | 0 | -0.011 | -0.003 | 37.370 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 172 | ASN | 0 | 0.048 | 0.014 | 37.665 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 173 | ASP | -1 | -0.720 | -0.822 | 39.870 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 174 | LEU | 0 | -0.024 | -0.024 | 41.607 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 175 | THR | 0 | -0.093 | -0.066 | 43.825 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 176 | VAL | 0 | 0.011 | 0.004 | 40.341 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 177 | LYS | 1 | 0.877 | 0.930 | 43.524 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 178 | GLU | -1 | -0.953 | -0.975 | 44.571 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 179 | GLY | 0 | 0.091 | 0.053 | 45.003 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 180 | ASN | 0 | -0.053 | -0.027 | 41.044 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 181 | ARG | 1 | 0.956 | 0.997 | 37.804 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 182 | VAL | 0 | 0.013 | 0.003 | 36.096 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 183 | ALA | 0 | 0.022 | 0.012 | 30.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 184 | VAL | 0 | 0.001 | 0.004 | 31.626 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 185 | ALA | 0 | 0.019 | 0.009 | 27.036 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 186 | LEU | 0 | -0.025 | -0.012 | 27.408 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 187 | LEU | 0 | 0.003 | -0.010 | 25.293 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 188 | PRO | 0 | -0.023 | -0.009 | 25.719 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 189 | PRO | 0 | 0.011 | 0.006 | 28.655 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 190 | ARG | 1 | 0.897 | 0.957 | 32.087 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 191 | ASN | 0 | 0.015 | 0.017 | 34.742 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 192 | PHE | 0 | 0.000 | -0.006 | 36.224 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 193 | PHE | 0 | -0.036 | -0.026 | 40.513 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 194 | GLY | 0 | 0.103 | 0.059 | 42.570 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 195 | ILE | 0 | -0.065 | -0.015 | 41.435 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 196 | VAL | 0 | -0.005 | -0.007 | 37.114 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 197 | SER | 0 | -0.007 | 0.002 | 35.144 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 198 | GLU | -1 | -0.840 | -0.955 | 33.705 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 199 | GLY | 0 | 0.002 | 0.001 | 31.256 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 200 | MET | 0 | -0.047 | -0.008 | 29.183 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 201 | PHE | 0 | 0.020 | 0.001 | 31.534 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 202 | LEU | 0 | 0.028 | 0.008 | 27.756 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 203 | GLY | 0 | 0.010 | -0.004 | 31.728 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 204 | ALA | 0 | 0.053 | 0.024 | 31.878 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 205 | GLY | 0 | 0.000 | -0.001 | 33.643 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 206 | GLU | -1 | -0.966 | -0.959 | 36.481 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 207 | GLY | 0 | -0.033 | -0.008 | 37.478 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 208 | VAL | 0 | -0.049 | -0.033 | 36.438 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 209 | LEU | 0 | 0.021 | 0.003 | 32.010 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 210 | LYS | 1 | 0.840 | 0.914 | 36.481 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 211 | ASN | 0 | 0.006 | -0.001 | 38.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 212 | VAL | 0 | -0.007 | 0.004 | 32.918 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 213 | LYS | 1 | 0.901 | 0.953 | 33.744 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 214 | GLY | 0 | 0.023 | -0.030 | 33.007 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 215 | GLU | -1 | -0.933 | -0.956 | 33.577 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 216 | ILE | 0 | 0.000 | -0.005 | 34.018 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 217 | GLY | 0 | 0.031 | 0.019 | 33.059 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 218 | GLY | 0 | -0.026 | 0.003 | 30.300 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 219 | LEU | 0 | -0.002 | -0.013 | 23.726 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 220 | PRO | 0 | -0.001 | 0.005 | 27.353 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 221 | LYS | 1 | 0.925 | 0.970 | 28.178 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 222 | GLY | 0 | -0.018 | -0.018 | 29.118 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 223 | ILE | 0 | -0.026 | -0.003 | 27.729 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 224 | PRO | 0 | 0.055 | 0.035 | 27.941 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 225 | LEU | 0 | 0.057 | 0.016 | 23.034 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 226 | GLU | -1 | -0.874 | -0.942 | 26.249 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 227 | ALA | 0 | -0.085 | -0.039 | 28.620 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 228 | LEU | 0 | -0.002 | -0.005 | 23.079 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 229 | ASN | 0 | -0.011 | -0.006 | 25.428 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 230 | GLU | -1 | -0.906 | -0.952 | 26.239 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 231 | THR | 0 | 0.013 | -0.006 | 24.110 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 232 | ARG | 1 | 0.823 | 0.885 | 19.905 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 233 | ASN | 0 | 0.052 | 0.024 | 22.820 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 234 | ALA | 0 | -0.017 | -0.007 | 25.247 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 235 | VAL | 0 | -0.034 | -0.012 | 19.807 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 236 | GLU | -1 | -0.913 | -0.969 | 19.817 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 237 | ALA | 0 | -0.021 | -0.007 | 21.882 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 238 | PHE | 0 | -0.073 | -0.040 | 22.429 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 239 | LEU | 0 | -0.036 | -0.019 | 17.510 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 240 | LYS | 1 | 0.918 | 0.978 | 21.404 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |