![FMODB](./images/FMODB-Logo_20190201-0_300ppi.png)
FMODB ID: YV352
Calculation Name: 3EQ2-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3EQ2
Chain ID: A
UniProt ID: Q9I045
Base Structure: X-ray
Registration Date: 2023-09-24
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 | OptAll |
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 | 387 |
LigandCharge | |
Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
FMO2-HF: Electronic energy | -5131055.630086 |
---|---|
FMO2-HF: Nuclear repulsion | 4982568.193446 |
FMO2-HF: Total energy | -148487.436639 |
FMO2-MP2: Total energy | -148923.90209 |
3D Structure
Ligand structure
![ligand structure](./Kdata/F038505/ligand_interaction/ligand_F038505.png)
Ligand Interaction
![ligand interaction](./Kdata/F038505/ligand_interaction/ligand_interaction_F038505.png)
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:VAL)
Summations of interaction energy for
fragment #1(A:4:VAL)
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. |
0.011999999999999 | 3.567 | 0.305 | -1.823 | -2.037 | -0.003 |
Interaction energy analysis for fragmet #1(A:4:VAL)
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 | ALA | 0 | -0.002 | 0.005 | 3.869 | 0.012 | 1.650 | -0.021 | -0.837 | -0.781 | 0.001 |
4 | A | 7 | THR | 0 | -0.043 | -0.030 | 6.919 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
5 | A | 8 | LEU | 0 | -0.016 | -0.019 | 8.078 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
6 | A | 9 | LEU | 0 | -0.012 | 0.005 | 11.445 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
7 | A | 10 | ILE | 0 | -0.025 | -0.013 | 14.569 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
8 | A | 11 | ILE | 0 | 0.008 | -0.007 | 17.023 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
9 | A | 12 | ASP | -1 | -0.798 | -0.906 | 20.676 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
10 | A | 13 | ASP | -1 | -0.792 | -0.883 | 22.945 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
11 | A | 14 | ASP | -1 | -0.796 | -0.865 | 25.142 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
12 | A | 15 | GLU | -1 | -0.843 | -0.913 | 23.614 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
13 | A | 16 | VAL | 0 | -0.017 | -0.012 | 22.416 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
14 | A | 17 | VAL | 0 | 0.002 | -0.001 | 22.087 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
15 | A | 18 | ARG | 1 | 0.791 | 0.875 | 18.710 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
16 | A | 19 | GLU | -1 | -0.854 | -0.913 | 17.981 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
17 | A | 20 | SER | 0 | -0.068 | -0.031 | 17.157 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
18 | A | 21 | LEU | 0 | 0.013 | -0.013 | 16.780 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
19 | A | 22 | ALA | 0 | -0.011 | 0.000 | 13.945 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
20 | A | 23 | ALA | 0 | -0.003 | 0.000 | 12.345 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
21 | A | 24 | TYR | 0 | -0.009 | -0.007 | 12.058 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
22 | A | 25 | LEU | 0 | -0.001 | -0.002 | 10.959 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
23 | A | 26 | GLU | -1 | -0.788 | -0.873 | 7.497 | 1.899 | 1.899 | 0.000 | 0.000 | 0.000 | 0.000 |
24 | A | 27 | ASP | -1 | -0.950 | -0.960 | 7.039 | 0.949 | 0.949 | 0.000 | 0.000 | 0.000 | 0.000 |
25 | A | 28 | SER | 0 | -0.069 | -0.057 | 7.708 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
26 | A | 29 | ASN | 0 | -0.131 | -0.075 | 2.861 | -3.926 | -2.129 | 0.317 | -0.909 | -1.204 | -0.004 |
27 | A | 30 | PHE | 0 | -0.051 | -0.019 | 4.138 | 1.944 | 2.064 | 0.009 | -0.077 | -0.052 | 0.000 |
28 | A | 31 | LYS | 1 | 0.818 | 0.896 | 4.823 | -1.499 | -1.499 | 0.000 | 0.000 | 0.000 | 0.000 |
29 | A | 32 | VAL | 0 | 0.008 | 0.029 | 6.553 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
30 | A | 33 | LEU | 0 | 0.013 | 0.013 | 10.383 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
31 | A | 34 | GLN | 0 | 0.016 | -0.002 | 13.122 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
32 | A | 35 | ALA | 0 | -0.032 | -0.014 | 16.680 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
33 | A | 36 | LEU | 0 | -0.006 | 0.004 | 20.148 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
34 | A | 37 | ASN | 0 | -0.037 | -0.031 | 23.424 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
35 | A | 38 | GLY | 0 | 0.041 | 0.002 | 23.893 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
36 | A | 39 | LEU | 0 | 0.025 | 0.013 | 23.975 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
37 | A | 40 | GLN | 0 | 0.006 | 0.005 | 20.782 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
38 | A | 41 | GLY | 0 | 0.045 | 0.019 | 19.803 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
39 | A | 42 | LEU | 0 | -0.004 | -0.006 | 19.997 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
40 | A | 43 | GLN | 0 | -0.075 | -0.042 | 21.885 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
41 | A | 44 | ILE | 0 | 0.004 | 0.005 | 16.077 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
42 | A | 45 | PHE | 0 | -0.001 | -0.001 | 16.697 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
43 | A | 46 | GLU | -1 | -0.863 | -0.911 | 18.752 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
44 | A | 47 | SER | 0 | -0.087 | -0.065 | 17.739 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
45 | A | 48 | GLU | -1 | -0.905 | -0.925 | 13.426 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
46 | A | 49 | GLN | 0 | -0.052 | -0.041 | 14.616 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
47 | A | 50 | PRO | 0 | -0.027 | -0.012 | 11.813 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
48 | A | 51 | ASP | -1 | -0.845 | -0.917 | 9.186 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
49 | A | 52 | LEU | 0 | -0.056 | -0.037 | 12.475 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
50 | A | 53 | VAL | 0 | 0.013 | 0.020 | 14.306 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
51 | A | 54 | ILE | 0 | 0.009 | 0.002 | 14.817 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
52 | A | 55 | CYS | 0 | -0.028 | -0.009 | 18.557 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
53 | A | 56 | ASP | -1 | -0.728 | -0.849 | 21.880 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
54 | A | 57 | LEU | 0 | -0.031 | -0.009 | 25.174 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
55 | A | 58 | ARG | 1 | 0.803 | 0.859 | 27.845 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
56 | A | 59 | MET | 0 | -0.003 | 0.020 | 30.553 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
57 | A | 60 | PRO | 0 | -0.018 | -0.039 | 33.339 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
58 | A | 61 | GLN | 0 | -0.027 | -0.018 | 28.800 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
59 | A | 62 | ILE | 0 | -0.016 | 0.012 | 25.051 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
60 | A | 63 | ASP | -1 | -0.806 | -0.923 | 27.031 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
61 | A | 64 | GLY | 0 | 0.016 | 0.008 | 27.100 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
62 | A | 65 | LEU | 0 | -0.003 | -0.008 | 27.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
63 | A | 66 | GLU | -1 | -0.923 | -0.968 | 29.673 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
64 | A | 67 | LEU | 0 | -0.015 | 0.007 | 22.044 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
65 | A | 68 | ILE | 0 | 0.013 | 0.001 | 24.845 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
66 | A | 69 | ARG | 1 | 0.925 | 0.971 | 25.891 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
67 | A | 70 | ARG | 1 | 0.826 | 0.912 | 26.474 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
68 | A | 71 | ILE | 0 | 0.005 | 0.012 | 21.077 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
69 | A | 72 | ARG | 1 | 0.778 | 0.881 | 21.574 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
70 | A | 73 | GLN | 0 | -0.059 | -0.044 | 26.361 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
71 | A | 74 | THR | 0 | -0.056 | -0.011 | 23.885 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
72 | A | 75 | ALA | 0 | -0.025 | -0.014 | 24.874 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
73 | A | 76 | SER | 0 | -0.018 | 0.003 | 20.462 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
74 | A | 77 | GLU | -1 | -0.885 | -0.946 | 20.818 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
75 | A | 78 | THR | 0 | 0.002 | 0.024 | 15.875 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
76 | A | 79 | PRO | 0 | -0.002 | -0.011 | 16.416 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
77 | A | 80 | ILE | 0 | 0.045 | 0.028 | 18.044 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
78 | A | 81 | ILE | 0 | -0.017 | -0.001 | 17.797 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
79 | A | 82 | VAL | 0 | 0.000 | -0.009 | 21.046 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
80 | A | 83 | LEU | 0 | 0.010 | -0.009 | 21.048 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
81 | A | 84 | SER | 0 | -0.029 | -0.020 | 24.903 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
82 | A | 85 | GLY | 0 | 0.047 | 0.030 | 27.991 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
83 | A | 86 | ALA | 0 | -0.078 | -0.051 | 29.635 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
84 | A | 87 | GLY | 0 | 0.024 | 0.017 | 31.571 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
85 | A | 88 | VAL | 0 | -0.020 | -0.006 | 32.364 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
86 | A | 89 | MET | 0 | 0.027 | -0.003 | 32.668 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
87 | A | 90 | SER | 0 | -0.040 | -0.027 | 34.558 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
88 | A | 91 | ASP | -1 | -0.851 | -0.917 | 31.900 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
89 | A | 92 | ALA | 0 | 0.019 | 0.022 | 29.752 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
90 | A | 93 | VAL | 0 | -0.039 | -0.025 | 30.411 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
91 | A | 94 | GLU | -1 | -0.825 | -0.895 | 32.640 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
92 | A | 95 | ALA | 0 | 0.011 | 0.007 | 27.128 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
93 | A | 96 | LEU | 0 | 0.013 | 0.000 | 27.370 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
94 | A | 97 | ARG | 1 | 0.802 | 0.895 | 29.103 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
95 | A | 98 | LEU | 0 | -0.070 | -0.036 | 29.056 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
96 | A | 99 | GLY | 0 | 0.020 | 0.019 | 26.764 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
97 | A | 100 | ALA | 0 | -0.028 | -0.010 | 23.815 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
98 | A | 101 | ALA | 0 | -0.089 | -0.043 | 20.864 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
99 | A | 102 | ASP | -1 | -0.905 | -0.962 | 22.600 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
100 | A | 103 | TYR | 0 | -0.067 | -0.043 | 23.841 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
101 | A | 104 | LEU | 0 | 0.005 | 0.010 | 21.074 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
102 | A | 105 | ILE | 0 | -0.026 | -0.001 | 25.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
103 | A | 106 | LYS | 1 | 0.761 | 0.859 | 24.889 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
104 | A | 107 | PRO | 0 | -0.010 | -0.012 | 27.182 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
105 | A | 108 | LEU | 0 | -0.029 | -0.031 | 21.339 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
106 | A | 109 | GLU | -1 | -0.909 | -0.952 | 23.997 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
107 | A | 110 | ASP | -1 | -0.893 | -0.940 | 21.414 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
108 | A | 111 | LEU | 0 | 0.034 | 0.010 | 17.799 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
109 | A | 112 | ALA | 0 | -0.002 | -0.009 | 17.486 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
110 | A | 113 | VAL | 0 | -0.019 | -0.014 | 18.565 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
111 | A | 114 | LEU | 0 | 0.017 | 0.024 | 16.589 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
112 | A | 115 | GLU | -1 | -0.717 | -0.811 | 12.347 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
113 | A | 116 | HIS | 0 | 0.006 | 0.015 | 15.258 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
114 | A | 117 | SER | 0 | -0.021 | -0.022 | 17.853 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
115 | A | 118 | VAL | 0 | 0.051 | 0.017 | 12.759 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
116 | A | 119 | ARG | 1 | 0.844 | 0.906 | 10.206 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
117 | A | 120 | ARG | 1 | 0.894 | 0.940 | 14.969 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
118 | A | 121 | ALA | 0 | -0.032 | -0.017 | 16.778 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
119 | A | 122 | LEU | 0 | 0.039 | 0.031 | 10.798 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
120 | A | 123 | ASP | -1 | -0.885 | -0.945 | 14.367 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
121 | A | 124 | ARG | 1 | 0.862 | 0.922 | 15.690 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
122 | A | 125 | ALA | 0 | 0.013 | 0.017 | 15.642 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
123 | A | 126 | TYR | 0 | 0.005 | -0.031 | 11.836 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
124 | A | 127 | LEU | 0 | 0.015 | 0.010 | 14.591 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
125 | A | 128 | ARG | 1 | 0.870 | 0.923 | 17.671 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
126 | A | 129 | VAL | 0 | 0.021 | 0.022 | 14.874 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
127 | A | 130 | GLU | -1 | -0.743 | -0.844 | 13.482 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
128 | A | 131 | ASN | 0 | -0.020 | -0.004 | 17.444 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
129 | A | 132 | GLN | 0 | 0.002 | 0.000 | 20.993 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
130 | A | 133 | ARG | 1 | 0.864 | 0.911 | 14.107 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
131 | A | 134 | TYR | 0 | 0.000 | -0.001 | 17.316 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
132 | A | 135 | ARG | 1 | 0.872 | 0.936 | 22.471 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
133 | A | 136 | ASP | -1 | -0.878 | -0.939 | 22.377 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
134 | A | 137 | LYN | 0 | 0.047 | 0.030 | 19.361 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
135 | A | 138 | LEU | 0 | -0.014 | 0.003 | 24.041 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
136 | A | 139 | GLU | -1 | -0.853 | -0.914 | 26.858 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
137 | A | 140 | ALA | 0 | -0.018 | -0.003 | 26.257 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
138 | A | 141 | ALA | 0 | 0.051 | 0.022 | 26.787 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
139 | A | 142 | ASN | 0 | -0.035 | -0.031 | 28.702 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
140 | A | 143 | ARG | 1 | 0.794 | 0.887 | 30.771 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
141 | A | 144 | GLU | -1 | -0.940 | -0.965 | 28.610 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
142 | A | 145 | LEU | 0 | -0.006 | 0.009 | 32.486 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
143 | A | 146 | GLN | 0 | 0.013 | -0.001 | 34.151 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
144 | A | 147 | ALA | 0 | -0.010 | 0.003 | 35.951 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
145 | A | 148 | SER | 0 | -0.060 | -0.043 | 35.945 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
146 | A | 149 | LEU | 0 | 0.016 | 0.002 | 37.876 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
147 | A | 150 | ASN | 0 | 0.003 | 0.001 | 40.220 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
148 | A | 151 | LEU | 0 | -0.022 | -0.001 | 39.691 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
149 | A | 152 | LEU | 0 | 0.022 | 0.002 | 40.049 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
150 | A | 153 | GLN | 0 | 0.026 | 0.023 | 43.585 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
151 | A | 154 | GLU | -1 | -0.890 | -0.935 | 45.986 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
152 | A | 155 | ASP | -1 | -0.903 | -0.952 | 45.673 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
153 | A | 156 | GLN | 0 | -0.013 | -0.020 | 46.196 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
154 | A | 157 | ASN | 0 | -0.041 | -0.028 | 49.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
155 | A | 158 | ALA | 0 | -0.030 | -0.012 | 50.587 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
156 | A | 159 | GLY | 0 | 0.021 | 0.001 | 51.426 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
157 | A | 160 | ARG | 1 | 0.811 | 0.899 | 52.857 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
158 | A | 161 | GLN | 0 | -0.018 | -0.001 | 55.408 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
159 | A | 162 | VAL | 0 | -0.019 | -0.021 | 54.929 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
160 | A | 163 | GLN | 0 | -0.009 | -0.017 | 56.729 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
161 | A | 164 | MET | 0 | 0.033 | 0.010 | 58.590 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
162 | A | 165 | ASN | 0 | -0.061 | -0.040 | 60.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
163 | A | 166 | MET | 0 | -0.063 | -0.002 | 58.576 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
164 | A | 167 | LEU | 0 | -0.012 | 0.013 | 63.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
165 | A | 168 | PRO | 0 | -0.036 | 0.003 | 65.839 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
166 | A | 169 | VAL | 0 | -0.034 | -0.019 | 69.508 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
167 | A | 170 | THR | 0 | -0.011 | 0.016 | 71.082 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
168 | A | 171 | PRO | 0 | -0.004 | 0.003 | 73.067 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
169 | A | 172 | TRP | 0 | -0.026 | -0.020 | 75.201 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
170 | A | 173 | SER | 0 | 0.004 | -0.005 | 76.919 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
171 | A | 174 | ILE | 0 | -0.027 | -0.008 | 79.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
172 | A | 175 | GLU | -1 | -0.834 | -0.890 | 82.005 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
173 | A | 176 | GLY | 0 | 0.011 | 0.011 | 84.520 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
174 | A | 177 | LEU | 0 | -0.026 | 0.003 | 80.553 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
175 | A | 178 | GLU | -1 | -0.922 | -0.979 | 77.801 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
176 | A | 179 | PHE | 0 | 0.011 | 0.008 | 74.297 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
177 | A | 180 | SER | 0 | 0.029 | 0.011 | 73.528 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
178 | A | 181 | HIS | 0 | 0.069 | 0.042 | 67.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
179 | A | 182 | ARG | 1 | 0.845 | 0.909 | 67.365 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
180 | A | 183 | ILE | 0 | 0.034 | 0.027 | 61.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
181 | A | 184 | ILE | 0 | -0.071 | -0.035 | 61.914 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
182 | A | 185 | PRO | 0 | -0.010 | -0.008 | 58.323 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
183 | A | 186 | SER | 0 | 0.032 | -0.004 | 55.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
184 | A | 187 | LEU | 0 | 0.021 | 0.047 | 50.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
185 | A | 188 | TYR | 0 | -0.061 | -0.035 | 45.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
186 | A | 189 | LEU | 0 | -0.076 | -0.022 | 50.157 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
187 | A | 190 | SER | 0 | 0.035 | 0.038 | 52.462 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
188 | A | 191 | GLY | 0 | 0.032 | 0.002 | 55.070 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
189 | A | 192 | ASP | -1 | -0.863 | -0.930 | 55.620 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
190 | A | 193 | PHE | 0 | -0.026 | -0.022 | 59.332 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
191 | A | 194 | VAL | 0 | -0.003 | -0.001 | 61.851 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
192 | A | 195 | ASP | -1 | -0.739 | -0.859 | 65.674 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
193 | A | 196 | TYR | 0 | 0.006 | -0.029 | 67.895 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
194 | A | 197 | PHE | 0 | -0.045 | -0.003 | 68.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
195 | A | 198 | ARG | 1 | 0.815 | 0.881 | 73.298 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
196 | A | 199 | VAL | 0 | 0.010 | 0.004 | 74.721 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
197 | A | 200 | ASP | -1 | -0.827 | -0.911 | 77.353 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
198 | A | 201 | GLU | -1 | -0.855 | -0.897 | 80.313 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
199 | A | 202 | ARG | 1 | 0.740 | 0.830 | 82.108 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
200 | A | 203 | ARG | 1 | 0.785 | 0.871 | 78.808 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
201 | A | 204 | VAL | 0 | 0.009 | -0.003 | 76.322 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
202 | A | 205 | ALA | 0 | 0.002 | 0.012 | 72.599 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
203 | A | 206 | PHE | 0 | -0.016 | -0.021 | 71.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
204 | A | 207 | TYR | 0 | -0.031 | -0.043 | 64.007 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
205 | A | 208 | LEU | 0 | 0.001 | 0.012 | 64.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
206 | A | 209 | ALA | 0 | -0.044 | -0.031 | 61.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
207 | A | 210 | ASP | -1 | -0.695 | -0.816 | 58.990 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
208 | A | 211 | VAL | 0 | -0.074 | -0.038 | 53.605 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
209 | A | 212 | SER | 0 | -0.035 | -0.020 | 53.152 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
210 | A | 213 | GLY | 0 | 0.023 | 0.014 | 50.635 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
211 | A | 214 | HIS | 0 | 0.033 | 0.048 | 47.013 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
212 | A | 215 | GLY | 0 | 0.012 | -0.001 | 48.176 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
213 | A | 216 | ALA | 0 | 0.039 | 0.001 | 47.611 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
214 | A | 217 | SER | 0 | -0.046 | -0.011 | 46.620 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
215 | A | 218 | SER | 0 | 0.003 | -0.020 | 48.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
216 | A | 219 | ALA | 0 | 0.058 | 0.034 | 52.037 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
217 | A | 220 | PHE | 0 | -0.036 | -0.027 | 49.678 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
218 | A | 221 | VAL | 0 | -0.021 | -0.006 | 52.047 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
219 | A | 222 | THR | 0 | 0.025 | 0.009 | 54.306 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
220 | A | 223 | VAL | 0 | -0.001 | -0.006 | 55.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
221 | A | 224 | LEU | 0 | -0.035 | -0.007 | 54.471 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
222 | A | 225 | LEU | 0 | 0.006 | 0.004 | 57.443 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
223 | A | 226 | LYS | 1 | 0.893 | 0.937 | 60.124 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
224 | A | 227 | PHE | 0 | -0.037 | -0.005 | 59.768 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
225 | A | 228 | MET | 0 | -0.030 | -0.012 | 59.843 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
226 | A | 229 | THR | 0 | 0.010 | -0.003 | 62.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
227 | A | 230 | THR | 0 | -0.020 | -0.020 | 65.426 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
228 | A | 231 | ARG | 1 | 0.804 | 0.895 | 63.512 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
229 | A | 232 | LEU | 0 | 0.004 | -0.001 | 66.146 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
230 | A | 233 | LEU | 0 | 0.011 | 0.018 | 68.472 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
231 | A | 234 | TYR | 0 | -0.033 | -0.012 | 68.352 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
232 | A | 235 | GLU | -1 | -0.817 | -0.876 | 66.730 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
233 | A | 236 | SER | 0 | -0.016 | -0.002 | 70.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
234 | A | 237 | ARG | 1 | 0.847 | 0.886 | 69.605 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
235 | A | 238 | ARG | 1 | 0.905 | 0.953 | 75.884 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
236 | A | 239 | ASN | 0 | -0.015 | -0.009 | 78.677 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
237 | A | 240 | GLY | 0 | 0.029 | 0.020 | 76.351 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
238 | A | 241 | THR | 0 | -0.022 | -0.016 | 73.406 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
239 | A | 242 | LEU | 0 | -0.013 | -0.005 | 75.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
240 | A | 243 | PRO | 0 | -0.024 | 0.000 | 78.921 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
241 | A | 244 | GLU | -1 | -0.854 | -0.910 | 79.689 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
242 | A | 245 | PHE | 0 | 0.022 | 0.002 | 71.428 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
243 | A | 246 | LYS | 1 | 0.894 | 0.926 | 73.884 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
244 | A | 247 | PRO | 0 | 0.009 | 0.007 | 71.784 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
245 | A | 248 | SER | 0 | -0.007 | -0.022 | 70.074 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
246 | A | 249 | GLU | -1 | -0.846 | -0.942 | 68.256 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
247 | A | 250 | VAL | 0 | -0.054 | -0.006 | 67.654 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
248 | A | 251 | LEU | 0 | 0.025 | 0.000 | 65.440 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
249 | A | 252 | ALA | 0 | 0.010 | 0.013 | 63.979 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
250 | A | 253 | HIS | 0 | -0.008 | -0.012 | 63.196 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
251 | A | 254 | ILE | 0 | -0.003 | -0.011 | 60.385 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
252 | A | 255 | ASN | 0 | 0.012 | 0.007 | 59.555 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
253 | A | 256 | ARG | 1 | 0.831 | 0.914 | 58.400 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
254 | A | 257 | GLY | 0 | -0.012 | -0.007 | 57.563 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
255 | A | 258 | LEU | 0 | -0.010 | -0.004 | 55.000 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
256 | A | 259 | ILE | 0 | -0.037 | 0.011 | 53.262 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
257 | A | 260 | ASN | 0 | -0.083 | -0.038 | 52.547 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
258 | A | 261 | THR | 0 | -0.044 | -0.020 | 51.454 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
259 | A | 262 | LYS | 1 | 0.976 | 0.994 | 46.111 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
260 | A | 263 | LEU | 0 | 0.026 | -0.018 | 47.430 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
261 | A | 264 | GLY | 0 | -0.085 | -0.029 | 47.335 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
262 | A | 265 | LYS | 1 | 0.870 | 0.931 | 48.274 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
263 | A | 266 | HIS | 0 | -0.002 | 0.019 | 51.386 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
264 | A | 267 | VAL | 0 | 0.035 | 0.012 | 54.852 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
265 | A | 268 | THR | 0 | -0.027 | 0.001 | 57.929 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
266 | A | 269 | MET | 0 | 0.001 | -0.007 | 61.200 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
267 | A | 270 | LEU | 0 | -0.006 | 0.012 | 64.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
268 | A | 271 | GLY | 0 | 0.043 | 0.011 | 68.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
269 | A | 272 | GLY | 0 | -0.001 | -0.011 | 69.965 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
270 | A | 273 | VAL | 0 | -0.051 | -0.015 | 73.619 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
271 | A | 274 | ILE | 0 | 0.007 | 0.008 | 76.438 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
272 | A | 275 | ASP | -1 | -0.772 | -0.885 | 79.716 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
273 | A | 276 | LEU | 0 | 0.042 | 0.008 | 82.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
274 | A | 277 | GLU | -1 | -0.904 | -0.919 | 85.108 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
275 | A | 278 | LYS | 1 | 0.737 | 0.841 | 84.517 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
276 | A | 279 | ASN | 0 | -0.065 | -0.020 | 85.787 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
277 | A | 280 | SER | 0 | -0.031 | -0.027 | 83.685 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
278 | A | 281 | LEU | 0 | -0.009 | -0.004 | 76.479 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
279 | A | 282 | THR | 0 | 0.009 | 0.012 | 76.552 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
280 | A | 283 | TYR | 0 | -0.037 | -0.056 | 73.157 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
281 | A | 284 | SER | 0 | -0.033 | -0.052 | 70.788 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
282 | A | 285 | ILE | 0 | -0.015 | 0.003 | 67.551 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
283 | A | 286 | GLY | 0 | 0.022 | 0.013 | 64.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
284 | A | 287 | GLY | 0 | 0.002 | -0.026 | 62.882 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
285 | A | 288 | HIS | 0 | -0.111 | -0.056 | 60.099 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
286 | A | 289 | LEU | 0 | 0.049 | 0.037 | 62.144 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
287 | A | 290 | PRO | 0 | 0.000 | 0.009 | 63.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
288 | A | 291 | LEU | 0 | -0.023 | 0.000 | 66.665 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
289 | A | 292 | PRO | 0 | 0.002 | 0.007 | 70.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
290 | A | 293 | VAL | 0 | 0.014 | 0.001 | 72.253 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
291 | A | 294 | LEU | 0 | 0.007 | 0.006 | 75.115 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
292 | A | 295 | PHE | 0 | 0.006 | 0.002 | 78.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
293 | A | 296 | VAL | 0 | 0.025 | -0.008 | 81.211 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
294 | A | 297 | GLU | -1 | -0.971 | -0.986 | 84.968 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
295 | A | 298 | GLY | 0 | -0.047 | -0.018 | 85.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
296 | A | 299 | GLN | 0 | -0.017 | -0.002 | 81.679 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
297 | A | 300 | ALA | 0 | 0.000 | 0.004 | 77.812 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
298 | A | 301 | GLY | 0 | 0.006 | -0.007 | 79.037 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
299 | A | 302 | TYR | 0 | -0.066 | -0.041 | 71.886 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
300 | A | 303 | LEU | 0 | -0.036 | -0.006 | 75.264 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
301 | A | 304 | GLU | -1 | -0.824 | -0.905 | 73.537 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
302 | A | 305 | GLY | 0 | 0.043 | 0.013 | 71.067 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
303 | A | 306 | ARG | 1 | 0.773 | 0.874 | 68.661 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
304 | A | 307 | GLY | 0 | 0.097 | 0.015 | 65.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
305 | A | 308 | LEU | 0 | -0.103 | -0.069 | 63.904 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
306 | A | 309 | PRO | 0 | -0.007 | 0.062 | 62.083 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
307 | A | 310 | VAL | 0 | 0.019 | -0.007 | 56.471 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
308 | A | 311 | GLY | 0 | 0.065 | 0.040 | 58.623 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
309 | A | 312 | LEU | 0 | -0.038 | -0.030 | 52.863 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
310 | A | 313 | PHE | 0 | -0.078 | -0.044 | 56.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
311 | A | 314 | ASP | -1 | -0.818 | -0.929 | 57.172 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
312 | A | 315 | ASP | -1 | -0.956 | -0.965 | 60.278 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
313 | A | 316 | ALA | 0 | -0.015 | -0.019 | 63.336 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
314 | A | 317 | THR | 0 | -0.051 | -0.019 | 66.683 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
315 | A | 318 | TYR | 0 | 0.057 | 0.015 | 64.087 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
316 | A | 319 | ASP | -1 | -0.814 | -0.859 | 69.238 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
317 | A | 320 | ASP | -1 | -0.803 | -0.881 | 71.918 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
318 | A | 321 | ARG | 1 | 0.756 | 0.882 | 70.905 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
319 | A | 322 | VAL | 0 | 0.006 | 0.000 | 77.049 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
320 | A | 323 | MET | 0 | -0.023 | -0.004 | 80.384 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
321 | A | 324 | GLU | -1 | -0.819 | -0.881 | 82.302 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
322 | A | 325 | LEU | 0 | -0.008 | 0.006 | 81.091 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
323 | A | 326 | PRO | 0 | -0.004 | 0.010 | 85.327 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
324 | A | 327 | PRO | 0 | -0.002 | -0.026 | 86.954 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
325 | A | 328 | SER | 0 | -0.053 | -0.023 | 86.814 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
326 | A | 329 | PHE | 0 | -0.011 | -0.001 | 79.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
327 | A | 330 | SER | 0 | -0.002 | 0.008 | 79.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
328 | A | 331 | LEU | 0 | 0.028 | 0.009 | 75.368 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
329 | A | 332 | SER | 0 | -0.037 | -0.011 | 73.397 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
330 | A | 333 | LEU | 0 | -0.020 | -0.011 | 68.871 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
331 | A | 334 | PHE | 0 | 0.005 | -0.016 | 66.193 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
332 | A | 335 | SER | 0 | 0.014 | -0.019 | 61.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
333 | A | 336 | ASP | -1 | -0.918 | -0.973 | 59.564 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
334 | A | 337 | GLY | 0 | 0.005 | 0.016 | 59.952 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
335 | A | 338 | ILE | 0 | -0.053 | -0.026 | 61.968 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
336 | A | 339 | LEU | 0 | 0.024 | -0.001 | 62.572 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
337 | A | 340 | ASP | -1 | -0.903 | -0.958 | 64.944 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
338 | A | 341 | VAL | 0 | 0.002 | 0.007 | 61.828 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
339 | A | 342 | LEU | 0 | 0.009 | 0.007 | 65.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
340 | A | 343 | PRO | 0 | -0.039 | -0.030 | 67.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
341 | A | 344 | GLY | 0 | -0.014 | 0.001 | 67.387 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
342 | A | 345 | ALA | 0 | -0.001 | 0.008 | 65.042 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
343 | A | 346 | THR | 0 | -0.019 | -0.021 | 64.328 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
344 | A | 347 | LEU | 0 | 0.107 | 0.058 | 59.692 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
345 | A | 348 | LYS | 1 | 0.948 | 0.980 | 62.836 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
346 | A | 349 | GLU | -1 | -0.963 | -1.000 | 64.922 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
347 | A | 350 | LYS | 1 | 0.794 | 0.890 | 67.809 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
348 | A | 351 | GLU | -1 | -0.792 | -0.906 | 64.172 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
349 | A | 352 | ALA | 0 | 0.022 | 0.024 | 67.643 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
350 | A | 353 | SER | 0 | 0.019 | 0.005 | 69.819 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
351 | A | 354 | LEU | 0 | -0.043 | 0.001 | 69.797 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
352 | A | 355 | PRO | 0 | 0.062 | 0.032 | 69.300 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
353 | A | 356 | GLU | -1 | -0.901 | -0.924 | 72.085 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
354 | A | 357 | GLN | 0 | -0.028 | -0.044 | 75.471 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
355 | A | 358 | VAL | 0 | -0.021 | -0.007 | 72.191 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
356 | A | 359 | ALA | 0 | -0.051 | -0.028 | 74.455 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
357 | A | 360 | ALA | 0 | 0.027 | 0.013 | 75.933 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
358 | A | 361 | ALA | 0 | -0.053 | -0.009 | 77.370 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
359 | A | 362 | GLY | 0 | -0.008 | -0.020 | 79.378 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
360 | A | 363 | GLY | 0 | -0.028 | -0.009 | 80.290 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
361 | A | 364 | THR | 0 | -0.060 | -0.036 | 79.019 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
362 | A | 365 | LEU | 0 | 0.026 | 0.023 | 76.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
363 | A | 366 | ASP | -1 | -0.793 | -0.914 | 73.893 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
364 | A | 367 | GLY | 0 | -0.009 | -0.001 | 73.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
365 | A | 368 | LEU | 0 | -0.043 | -0.005 | 74.569 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
366 | A | 369 | ARG | 1 | 0.957 | 0.973 | 70.832 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
367 | A | 370 | GLN | 0 | -0.002 | 0.013 | 68.510 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
368 | A | 371 | VAL | 0 | -0.067 | -0.032 | 70.759 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
369 | A | 372 | PHE | 0 | -0.037 | -0.018 | 70.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
370 | A | 373 | GLY | 0 | 0.035 | 0.034 | 66.892 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
371 | A | 374 | LEU | 0 | 0.003 | -0.004 | 64.040 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
372 | A | 375 | ALA | 0 | -0.028 | -0.017 | 64.078 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
373 | A | 376 | ASN | 0 | -0.022 | -0.011 | 60.251 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
374 | A | 377 | LEU | 0 | 0.009 | -0.011 | 57.135 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
375 | A | 378 | ALA | 0 | -0.079 | -0.030 | 55.595 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
376 | A | 379 | GLU | -1 | -0.893 | -0.948 | 51.496 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
377 | A | 380 | MET | 0 | -0.081 | -0.027 | 56.309 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
378 | A | 381 | PRO | 0 | -0.036 | -0.007 | 53.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
379 | A | 382 | ASP | -1 | -0.782 | -0.926 | 53.709 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
380 | A | 383 | ASP | -1 | -0.711 | -0.852 | 55.803 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
381 | A | 384 | ILE | 0 | -0.031 | -0.003 | 57.778 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
382 | A | 385 | ALA | 0 | 0.038 | 0.008 | 61.549 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
383 | A | 386 | LEU | 0 | -0.034 | -0.015 | 64.103 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
384 | A | 387 | LEU | 0 | -0.022 | -0.013 | 67.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
385 | A | 388 | VAL | 0 | -0.022 | -0.010 | 70.683 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
386 | A | 389 | LEU | 0 | 0.030 | 0.024 | 74.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
387 | A | 390 | SER | 0 | 0.023 | 0.007 | 77.101 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |