FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-17
All entries: 77277
Number of unique PDB entries: 32023
FMODB ID: 4KN9N
Calculation Name: 2OLU-A-Xray549
Preferred Name:
Target Type:
Ligand Name: 1,2-ethanediol
Ligand 3-letter code: EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2OLU
Chain ID: A
UniProt ID: Q9R744
Base Structure: X-ray
Registration Date: 2025-10-12
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 612 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -12496516.258664 |
|---|---|
| FMO2-HF: Nuclear repulsion | 12257864.294042 |
| FMO2-HF: Total energy | -238651.964622 |
| FMO2-MP2: Total energy | -239353.750894 |
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:68:LYS)
Summations of interaction energy for
fragment #1(A:68:LYS)
| 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. |
| -217.833 | -213.33 | 2.176 | -2.151 | -4.527 | -0.021 |
Interaction energy analysis for fragmet #1(A:68:LYS)
| 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 | 70 | GLN | 0 | 0.054 | 0.035 | 3.800 | -9.100 | -8.072 | -0.015 | -0.375 | -0.638 | -0.001 |
| 94 | A | 174 | LEU | 0 | -0.037 | -0.026 | 3.579 | -6.158 | -5.781 | 0.005 | -0.059 | -0.324 | 0.000 |
| 97 | A | 177 | ARG | 1 | 0.843 | 0.910 | 4.048 | 75.052 | 75.351 | 0.000 | -0.040 | -0.259 | 0.000 |
| 98 | A | 178 | LEU | 0 | -0.061 | -0.017 | 2.552 | -10.090 | -9.118 | 0.538 | -0.482 | -1.027 | -0.005 |
| 101 | A | 181 | GLU | -1 | -0.933 | -0.955 | 3.876 | -81.383 | -81.166 | 0.000 | -0.041 | -0.175 | 0.000 |
| 102 | A | 182 | TYR | 0 | -0.034 | -0.017 | 2.265 | -14.694 | -13.084 | 1.648 | -1.154 | -2.104 | -0.015 |
| 4 | A | 71 | ASP | -1 | -0.808 | -0.889 | 6.935 | -40.338 | -40.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 72 | PRO | 0 | -0.021 | -0.012 | 9.732 | 1.847 | 1.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 73 | ILE | 0 | 0.007 | 0.010 | 12.255 | 2.594 | 2.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 74 | PRO | 0 | 0.021 | 0.023 | 15.757 | -1.006 | -1.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 75 | ALA | 0 | -0.018 | 0.002 | 18.100 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 76 | LYS | 1 | 0.927 | 0.960 | 19.286 | 28.833 | 28.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 77 | ILE | 0 | 0.022 | 0.013 | 22.882 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 78 | TYR | 0 | 0.006 | -0.009 | 24.155 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 79 | ASP | -1 | -0.771 | -0.871 | 28.719 | -18.023 | -18.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 80 | LYS | 1 | 0.880 | 0.948 | 32.135 | 15.693 | 15.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 81 | ASN | 0 | -0.077 | -0.039 | 34.477 | 0.620 | 0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 82 | GLY | 0 | -0.016 | 0.001 | 31.042 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 83 | GLU | -1 | -0.856 | -0.913 | 31.253 | -17.586 | -17.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 84 | LEU | 0 | -0.063 | -0.035 | 25.974 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 85 | VAL | 0 | -0.029 | -0.011 | 28.962 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 86 | LYS | 1 | 0.870 | 0.935 | 26.036 | 21.253 | 21.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 87 | THR | 0 | -0.058 | -0.031 | 23.164 | -1.067 | -1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 88 | LEU | 0 | -0.014 | -0.017 | 20.357 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 89 | ASP | -1 | -0.823 | -0.908 | 20.096 | -26.330 | -26.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 90 | ASN | 0 | -0.072 | -0.040 | 21.507 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 91 | GLY | 0 | 0.109 | 0.066 | 23.988 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 92 | GLN | 0 | -0.082 | -0.044 | 20.425 | 0.923 | 0.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 93 | ARG | 1 | 0.862 | 0.926 | 23.158 | 21.006 | 21.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 94 | HIS | 0 | -0.054 | -0.048 | 17.352 | -1.298 | -1.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 95 | GLU | -1 | -0.864 | -0.925 | 21.019 | -22.266 | -22.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 96 | HIS | 0 | -0.026 | -0.014 | 14.797 | 1.511 | 1.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 97 | VAL | 0 | -0.033 | -0.027 | 18.698 | 2.016 | 2.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 98 | ASN | 0 | -0.004 | 0.003 | 17.736 | -2.859 | -2.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 99 | LEU | 0 | 0.024 | 0.010 | 15.882 | 1.581 | 1.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 100 | LYS | 1 | 0.888 | 0.947 | 18.623 | 26.372 | 26.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 101 | ASP | -1 | -0.857 | -0.922 | 21.754 | -24.015 | -24.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 102 | VAL | 0 | -0.004 | 0.011 | 20.621 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 103 | PRO | 0 | 0.016 | 0.000 | 23.635 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 104 | LYS | 1 | 0.886 | 0.927 | 25.280 | 19.830 | 19.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 105 | SER | 0 | -0.038 | -0.040 | 26.177 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 106 | MET | 0 | 0.034 | 0.032 | 23.729 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 107 | LYS | 1 | 0.861 | 0.937 | 20.693 | 25.115 | 25.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 108 | ASP | -1 | -0.810 | -0.903 | 22.709 | -22.612 | -22.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 109 | ALA | 0 | 0.028 | -0.008 | 25.377 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 110 | VAL | 0 | 0.003 | 0.013 | 19.015 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 111 | LEU | 0 | -0.014 | -0.003 | 18.813 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 112 | ALA | 0 | -0.045 | -0.026 | 21.915 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 113 | THR | 0 | -0.083 | -0.058 | 23.028 | 0.898 | 0.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 114 | GLU | -1 | -0.846 | -0.891 | 17.575 | -29.699 | -29.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 115 | ASP | -1 | -0.799 | -0.894 | 18.115 | -30.930 | -30.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 116 | ASN | 0 | 0.013 | 0.024 | 20.271 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 117 | ARG | 1 | 0.882 | 0.936 | 21.769 | 26.429 | 26.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 118 | PHE | 0 | -0.004 | 0.014 | 13.305 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 119 | TYR | 0 | -0.076 | -0.080 | 16.907 | -1.433 | -1.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 120 | GLU | -1 | -0.922 | -0.973 | 18.254 | -26.113 | -26.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 121 | HIS | 0 | -0.070 | -0.007 | 15.177 | -1.034 | -1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 122 | GLY | 0 | 0.061 | 0.030 | 16.413 | -2.033 | -2.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 123 | ALA | 0 | -0.033 | -0.028 | 13.967 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 124 | LEU | 0 | -0.043 | -0.033 | 15.995 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 125 | ASP | -1 | -0.846 | -0.920 | 19.541 | -26.879 | -26.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 126 | TYR | -1 | -0.994 | -0.978 | 18.308 | -25.269 | -25.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 140 | GLY | 0 | 0.050 | 0.027 | 19.747 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 141 | PHE | 0 | -0.045 | -0.029 | 14.882 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 142 | GLY | 0 | 0.032 | 0.005 | 15.565 | -1.740 | -1.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 143 | SER | 0 | -0.047 | -0.024 | 15.674 | -1.601 | -1.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 144 | GLU | -1 | -0.848 | -0.929 | 16.998 | -28.998 | -28.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 145 | GLY | 0 | -0.009 | 0.013 | 15.029 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 146 | ALA | 0 | -0.046 | -0.043 | 11.516 | -2.707 | -2.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 147 | SER | 0 | 0.010 | -0.010 | 13.403 | 1.881 | 1.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 148 | THR | 0 | 0.012 | -0.004 | 13.601 | -2.479 | -2.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 149 | LEU | 0 | -0.023 | 0.003 | 13.235 | -1.310 | -1.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 150 | THR | 0 | 0.012 | -0.029 | 8.712 | -1.672 | -1.672 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 151 | GLN | 0 | -0.058 | -0.034 | 9.818 | -3.469 | -3.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 152 | GLN | 0 | -0.114 | -0.055 | 11.747 | -1.168 | -1.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 153 | VAL | 0 | 0.023 | 0.018 | 7.694 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 154 | VAL | 0 | -0.009 | -0.002 | 6.027 | -3.461 | -3.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 155 | LYS | 1 | 0.868 | 0.930 | 8.402 | 35.508 | 35.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 156 | ASP | -1 | -0.830 | -0.898 | 11.644 | -41.523 | -41.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 157 | ALA | 0 | -0.044 | -0.022 | 6.528 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 158 | PHE | 0 | -0.057 | -0.026 | 5.302 | -3.550 | -3.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 159 | LEU | 0 | 0.078 | 0.039 | 10.357 | 2.890 | 2.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 160 | SER | 0 | -0.071 | -0.036 | 14.073 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 161 | GLN | 0 | 0.049 | 0.035 | 15.881 | 3.404 | 3.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 162 | HIS | 0 | 0.112 | 0.065 | 19.219 | -1.779 | -1.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 163 | LYS | 1 | 0.934 | 0.953 | 20.467 | 26.869 | 26.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 164 | SER | 0 | -0.087 | -0.070 | 15.717 | -1.593 | -1.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 165 | ILE | 0 | 0.044 | 0.020 | 16.859 | -1.878 | -1.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 166 | GLY | 0 | 0.030 | 0.034 | 16.917 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 167 | ARG | 1 | 0.866 | 0.914 | 11.176 | 43.891 | 43.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 168 | LYS | 1 | 0.931 | 0.968 | 13.125 | 32.069 | 32.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 169 | ALA | 0 | 0.062 | 0.035 | 14.221 | -0.886 | -0.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 170 | GLN | 0 | -0.031 | -0.011 | 9.318 | -2.855 | -2.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 171 | GLU | -1 | -0.780 | -0.895 | 9.690 | -45.594 | -45.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 172 | ALA | 0 | 0.059 | 0.055 | 9.745 | -3.358 | -3.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 173 | TYR | 0 | 0.021 | 0.000 | 6.889 | -1.775 | -1.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 175 | SER | 0 | 0.013 | -0.014 | 5.657 | -6.911 | -6.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 176 | TYR | 0 | 0.042 | 0.025 | 8.192 | -2.475 | -2.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 179 | GLU | -1 | -0.716 | -0.855 | 5.698 | -41.620 | -41.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 180 | GLN | 0 | -0.094 | -0.036 | 7.243 | 5.348 | 5.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 183 | SER | 0 | -0.003 | -0.016 | 7.594 | 4.007 | 4.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 184 | LYS | 1 | 0.846 | 0.914 | 10.423 | 35.706 | 35.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 185 | ASP | -1 | -0.802 | -0.898 | 12.883 | -33.453 | -33.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 186 | ASP | -1 | -0.822 | -0.883 | 8.740 | -48.254 | -48.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 187 | ILE | 0 | -0.027 | -0.014 | 8.066 | -1.246 | -1.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 188 | PHE | 0 | 0.007 | 0.003 | 10.336 | 1.438 | 1.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 189 | GLN | 0 | 0.023 | 0.002 | 12.939 | 3.604 | 3.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 190 | VAL | 0 | 0.023 | 0.014 | 8.351 | 1.163 | 1.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 191 | TYR | 0 | -0.053 | -0.057 | 11.575 | 1.286 | 1.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 192 | LEU | 0 | -0.039 | -0.026 | 13.443 | 1.743 | 1.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 193 | ASN | 0 | -0.047 | -0.028 | 14.349 | 3.507 | 3.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 194 | LYS | 1 | 0.797 | 0.889 | 8.700 | 52.875 | 52.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 195 | ILE | 0 | 0.008 | 0.030 | 14.021 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 196 | TYR | 0 | 0.016 | 0.011 | 15.913 | 1.755 | 1.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 197 | TYR | 0 | -0.003 | -0.003 | 18.976 | 0.995 | 0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 198 | SER | 0 | 0.010 | -0.008 | 22.623 | 1.572 | 1.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 199 | ASP | -1 | -0.740 | -0.848 | 24.473 | -20.558 | -20.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 200 | GLY | 0 | 0.016 | 0.001 | 22.741 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 201 | VAL | 0 | -0.033 | -0.006 | 22.498 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 202 | THR | 0 | 0.000 | -0.001 | 16.941 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 203 | GLY | 0 | 0.034 | 0.034 | 18.289 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 204 | ILE | 0 | -0.036 | -0.033 | 19.039 | 1.527 | 1.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 205 | LYS | 1 | 0.839 | 0.909 | 21.612 | 25.589 | 25.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 206 | ALA | 0 | 0.056 | 0.039 | 22.665 | 1.060 | 1.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 207 | ALA | 0 | -0.003 | 0.002 | 23.634 | 1.018 | 1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 208 | ALA | 0 | 0.014 | 0.002 | 25.442 | 0.912 | 0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 209 | LYS | 1 | 0.902 | 0.966 | 27.644 | 20.186 | 20.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 210 | TYR | 0 | -0.052 | -0.053 | 27.663 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 211 | TYR | 0 | -0.027 | -0.025 | 26.467 | 0.906 | 0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 212 | PHE | 0 | 0.004 | -0.009 | 30.058 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 213 | ASN | 0 | -0.031 | -0.003 | 32.506 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 214 | LYS | 1 | 0.800 | 0.896 | 31.840 | 17.575 | 17.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 215 | ASP | -1 | -0.823 | -0.891 | 29.497 | -19.852 | -19.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 216 | LEU | 0 | -0.001 | -0.025 | 23.578 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 217 | LYS | 1 | 0.811 | 0.897 | 28.116 | 18.527 | 18.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 218 | ASP | -1 | -0.830 | -0.916 | 30.941 | -17.516 | -17.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 219 | LEU | 0 | -0.045 | -0.010 | 27.946 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 220 | ASN | 0 | 0.029 | 0.015 | 32.257 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 221 | LEU | 0 | 0.055 | 0.008 | 31.573 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 222 | ALA | 0 | -0.005 | 0.008 | 31.956 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 223 | GLU | -1 | -0.771 | -0.869 | 31.467 | -17.920 | -17.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 224 | GLU | -1 | -0.776 | -0.880 | 28.049 | -20.809 | -20.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 225 | ALA | 0 | -0.016 | -0.018 | 27.279 | -0.805 | -0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 226 | TYR | 0 | -0.031 | -0.039 | 28.161 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 227 | LEU | 0 | -0.009 | -0.011 | 25.270 | -0.595 | -0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 228 | ALA | 0 | 0.012 | 0.003 | 23.271 | -1.021 | -1.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 229 | GLY | 0 | -0.001 | 0.005 | 23.442 | -0.691 | -0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 230 | LEU | 0 | -0.036 | -0.008 | 24.667 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 231 | PRO | 0 | 0.069 | 0.015 | 19.657 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 232 | GLN | 0 | -0.013 | 0.019 | 20.584 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 233 | VAL | 0 | -0.022 | -0.025 | 21.989 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 234 | PRO | 0 | 0.024 | 0.029 | 21.334 | 1.204 | 1.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 235 | ASN | 0 | 0.014 | -0.007 | 24.585 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 236 | ASN | 0 | -0.020 | -0.003 | 27.132 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 237 | TYR | 0 | -0.009 | -0.010 | 25.844 | 1.101 | 1.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 238 | ASN | 0 | 0.039 | 0.041 | 28.530 | 0.838 | 0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 239 | ILE | 0 | 0.003 | -0.007 | 30.051 | 0.573 | 0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 240 | TYR | 0 | -0.047 | -0.032 | 31.661 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 241 | ASP | -1 | -0.874 | -0.898 | 31.883 | -18.016 | -18.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 242 | HIS | 0 | -0.012 | -0.009 | 31.744 | 0.833 | 0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 243 | PRO | 0 | 0.026 | 0.000 | 34.609 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 244 | LYS | 1 | 0.813 | 0.888 | 36.776 | 15.671 | 15.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 245 | ALA | 0 | 0.046 | 0.020 | 32.619 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 246 | ALA | 0 | 0.021 | 0.015 | 31.707 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 247 | GLU | -1 | -0.805 | -0.873 | 32.781 | -16.310 | -16.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 248 | ASP | -1 | -0.803 | -0.887 | 34.797 | -16.259 | -16.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 249 | ARG | 1 | 0.840 | 0.947 | 24.264 | 22.451 | 22.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 250 | LYS | 1 | 0.850 | 0.909 | 30.581 | 16.077 | 16.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 251 | ASN | 0 | -0.010 | -0.017 | 32.091 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 252 | THR | 0 | -0.033 | -0.023 | 29.914 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 253 | VAL | 0 | 0.020 | 0.020 | 27.150 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 254 | LEU | 0 | 0.004 | -0.002 | 29.718 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 255 | TYR | 0 | -0.057 | -0.026 | 32.520 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 256 | LEU | 0 | 0.002 | 0.005 | 26.945 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 257 | MET | 0 | 0.011 | 0.020 | 28.363 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 258 | HIS | 1 | 0.842 | 0.918 | 30.283 | 16.505 | 16.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 259 | TYR | 0 | -0.053 | -0.016 | 30.573 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 260 | HIS | 0 | -0.011 | -0.014 | 26.829 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 261 | LYS | 1 | 0.904 | 0.953 | 30.120 | 17.472 | 17.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 262 | ARG | 1 | 0.851 | 0.929 | 23.900 | 23.567 | 23.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 263 | ILE | 0 | -0.064 | -0.018 | 30.739 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 264 | THR | 0 | 0.015 | -0.008 | 33.872 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 265 | ASP | -1 | -0.836 | -0.910 | 37.609 | -15.325 | -15.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 266 | LYS | 1 | 0.895 | 0.931 | 40.146 | 14.143 | 14.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 267 | GLN | 0 | 0.069 | 0.037 | 34.593 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 268 | TRP | 0 | 0.032 | 0.009 | 35.683 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 269 | GLU | -1 | -0.904 | -0.958 | 37.847 | -14.073 | -14.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 270 | ASP | -1 | -0.868 | -0.922 | 40.717 | -13.956 | -13.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 271 | ALA | 0 | -0.003 | -0.016 | 36.103 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 272 | LYS | 1 | 0.853 | 0.927 | 38.131 | 14.906 | 14.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 273 | LYS | 1 | 0.875 | 0.955 | 39.573 | 13.690 | 13.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 274 | ILE | 0 | -0.032 | 0.001 | 37.341 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 275 | ASP | -1 | -0.872 | -0.928 | 39.152 | -15.210 | -15.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 276 | LEU | 0 | -0.033 | -0.021 | 32.675 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 277 | LYS | 1 | 0.948 | 0.956 | 36.154 | 15.272 | 15.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 278 | ALA | 0 | 0.019 | 0.026 | 38.465 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 279 | ASN | 0 | -0.057 | -0.039 | 36.568 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 280 | LEU | 0 | -0.009 | 0.012 | 34.363 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 281 | VAL | 0 | -0.018 | -0.004 | 34.258 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 282 | ASN | 0 | -0.003 | -0.005 | 36.438 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 283 | ARG | 1 | 0.884 | 0.944 | 32.577 | 18.020 | 18.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 284 | THR | 0 | -0.004 | -0.024 | 37.453 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 285 | PRO | 0 | -0.007 | -0.012 | 35.567 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 286 | GLU | -1 | -0.853 | -0.936 | 34.536 | -15.907 | -15.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 287 | GLU | -1 | -0.844 | -0.897 | 34.402 | -16.373 | -16.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 288 | ARG | 1 | 0.773 | 0.868 | 30.932 | 17.993 | 17.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 289 | GLN | 0 | -0.053 | -0.016 | 30.026 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 290 | ASN | 0 | -0.061 | -0.022 | 30.049 | -0.805 | -0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 291 | ILE | 0 | -0.007 | -0.002 | 25.534 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 292 | ASP | -1 | -0.827 | -0.900 | 29.412 | -18.638 | -18.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 293 | THR | 0 | -0.034 | -0.027 | 26.414 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 294 | ASN | 0 | -0.028 | -0.020 | 28.402 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 295 | GLN | 0 | 0.016 | 0.001 | 30.019 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 296 | ASP | -1 | -0.892 | -0.947 | 30.786 | -19.900 | -19.900 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 297 | SER | 0 | 0.030 | 0.025 | 32.730 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 298 | GLU | -1 | -0.830 | -0.909 | 33.987 | -16.855 | -16.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 299 | TYR | 0 | 0.043 | 0.010 | 31.314 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 300 | ASN | 0 | -0.031 | -0.015 | 30.380 | -0.933 | -0.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 301 | SER | 0 | -0.009 | -0.011 | 30.266 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 302 | TYR | 0 | 0.007 | -0.009 | 29.964 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 303 | VAL | 0 | 0.003 | 0.000 | 25.410 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 304 | ASN | 0 | -0.038 | -0.022 | 26.367 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 305 | PHE | 0 | -0.013 | -0.006 | 27.333 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 306 | VAL | 0 | 0.030 | 0.008 | 24.305 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 307 | LYS | 1 | 0.860 | 0.922 | 21.970 | 24.710 | 24.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 308 | SER | 0 | -0.037 | -0.009 | 22.958 | -1.047 | -1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 309 | GLU | -1 | -0.740 | -0.834 | 25.151 | -21.150 | -21.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 310 | LEU | 0 | 0.017 | 0.010 | 18.726 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 311 | MET | 0 | 0.011 | 0.012 | 16.474 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 312 | ASN | 0 | -0.015 | -0.012 | 21.132 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 313 | ASN | 0 | 0.019 | 0.033 | 21.599 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 314 | LYS | 1 | 0.971 | 0.961 | 21.144 | 23.855 | 23.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 315 | ALA | 0 | -0.004 | 0.011 | 17.820 | -0.921 | -0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 316 | PHE | 0 | 0.035 | 0.011 | 15.354 | -2.179 | -2.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 317 | LYS | 1 | 0.830 | 0.932 | 17.191 | 25.609 | 25.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 318 | ASP | -1 | -0.888 | -0.940 | 14.989 | -35.057 | -35.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 319 | GLU | -1 | -0.953 | -0.970 | 10.550 | -53.283 | -53.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 320 | ASN | 0 | -0.054 | -0.042 | 11.554 | 2.027 | 2.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 321 | LEU | 0 | 0.060 | 0.018 | 13.395 | -1.290 | -1.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 322 | GLY | 0 | 0.002 | -0.004 | 15.043 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 323 | ASN | 0 | 0.001 | -0.005 | 7.396 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 324 | VAL | 0 | 0.039 | 0.035 | 11.693 | -0.611 | -0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 325 | LEU | 0 | 0.001 | -0.003 | 13.755 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 326 | GLN | 0 | -0.013 | 0.011 | 12.687 | 1.391 | 1.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 327 | SER | 0 | -0.032 | -0.039 | 11.447 | -2.227 | -2.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 328 | GLY | 0 | -0.004 | -0.011 | 12.851 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 329 | ILE | 0 | -0.039 | -0.001 | 15.677 | 1.574 | 1.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 330 | LYS | 1 | 0.926 | 0.967 | 18.089 | 29.156 | 29.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 331 | ILE | 0 | 0.037 | 0.015 | 21.150 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 332 | TYR | 0 | 0.008 | 0.003 | 24.011 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 333 | THR | 0 | -0.015 | -0.031 | 27.634 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 334 | ASN | 0 | -0.034 | -0.027 | 30.125 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 335 | MET | 0 | -0.023 | 0.014 | 30.992 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 336 | ASP | -1 | -0.828 | -0.932 | 34.477 | -15.516 | -15.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 337 | LYS | 1 | 0.866 | 0.921 | 35.566 | 16.647 | 16.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 338 | ASP | -1 | -0.870 | -0.941 | 37.097 | -15.383 | -15.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 339 | VAL | 0 | -0.015 | -0.007 | 40.391 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 340 | GLN | 0 | -0.009 | -0.017 | 34.926 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 341 | LYS | 1 | 0.853 | 0.916 | 37.043 | 16.522 | 16.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 342 | THR | 0 | -0.054 | -0.036 | 39.881 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 343 | LEU | 0 | -0.037 | -0.013 | 39.341 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 344 | GLN | 0 | 0.007 | 0.020 | 37.475 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 345 | ASN | 0 | 0.008 | 0.018 | 40.448 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 346 | ASP | -1 | -0.742 | -0.881 | 43.157 | -12.749 | -12.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 347 | VAL | 0 | -0.056 | -0.018 | 41.295 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 348 | ASP | -1 | -0.783 | -0.878 | 40.315 | -15.204 | -15.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 349 | ASN | 0 | -0.065 | -0.037 | 43.708 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 350 | GLY | 0 | 0.012 | 0.025 | 47.138 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 351 | SER | 0 | -0.042 | -0.037 | 49.224 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 352 | PHE | 0 | -0.040 | -0.008 | 47.645 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 353 | TYR | 0 | -0.056 | -0.062 | 45.436 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 354 | LYS | 1 | 0.802 | 0.918 | 50.964 | 11.409 | 11.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 355 | ASN | 0 | 0.020 | -0.009 | 50.142 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 356 | LYS | 1 | 0.979 | 0.979 | 43.664 | 13.699 | 13.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 357 | ASP | -1 | -0.788 | -0.881 | 45.690 | -13.536 | -13.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 358 | GLN | 0 | -0.024 | 0.010 | 46.078 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 359 | GLN | 0 | -0.002 | -0.009 | 41.069 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 360 | VAL | 0 | 0.031 | 0.000 | 42.356 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 361 | GLY | 0 | 0.020 | 0.022 | 40.382 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 362 | ALA | 0 | -0.044 | -0.016 | 40.208 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 363 | THR | 0 | 0.023 | -0.007 | 37.910 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 364 | ILE | 0 | -0.016 | -0.007 | 39.438 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 365 | LEU | 0 | -0.001 | 0.003 | 37.798 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 366 | ASP | -1 | -0.796 | -0.878 | 39.896 | -14.458 | -14.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 367 | SER | 0 | -0.032 | -0.037 | 41.757 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 368 | LYS | 1 | 0.796 | 0.881 | 44.118 | 13.348 | 13.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 369 | THR | 0 | -0.028 | -0.027 | 38.819 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 370 | GLY | 0 | 0.024 | 0.010 | 38.727 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 371 | GLY | 0 | -0.002 | 0.007 | 35.792 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 372 | LEU | 0 | -0.045 | -0.030 | 32.759 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 373 | VAL | 0 | 0.019 | 0.022 | 35.117 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 374 | ALA | 0 | 0.016 | 0.001 | 36.630 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 375 | ILE | 0 | -0.034 | -0.022 | 33.647 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 376 | SER | 0 | 0.007 | -0.011 | 36.499 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 377 | GLY | 0 | 0.035 | 0.002 | 35.671 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 378 | GLY | 0 | -0.013 | -0.011 | 36.721 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 379 | ARG | 1 | 0.863 | 0.932 | 39.010 | 13.476 | 13.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 380 | ASP | -1 | -0.869 | -0.943 | 37.279 | -16.478 | -16.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 381 | PHE | 0 | -0.019 | 0.014 | 31.333 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 382 | LYS | 1 | 0.861 | 0.920 | 31.035 | 16.859 | 16.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 383 | ASP | -1 | -0.824 | -0.903 | 25.662 | -23.048 | -23.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 384 | VAL | 0 | 0.011 | 0.001 | 24.526 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 385 | VAL | 0 | -0.027 | -0.004 | 27.973 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 386 | ASN | 0 | -0.026 | -0.002 | 31.215 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 387 | ARG | 1 | 0.894 | 0.938 | 30.738 | 18.305 | 18.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 388 | ASN | 0 | 0.036 | 0.011 | 31.867 | 1.067 | 1.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 389 | GLN | 0 | 0.042 | 0.013 | 34.504 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 390 | ALA | 0 | 0.031 | 0.022 | 36.823 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 391 | THR | 0 | -0.031 | -0.006 | 32.433 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 392 | ASP | -1 | -0.834 | -0.906 | 34.742 | -17.825 | -17.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 393 | PRO | 0 | -0.025 | -0.006 | 36.993 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 394 | HIS | 1 | 0.820 | 0.891 | 39.938 | 15.296 | 15.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 395 | PRO | 0 | 0.044 | 0.036 | 43.585 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 396 | THR | 0 | 0.045 | 0.032 | 45.875 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 397 | GLY | 0 | 0.035 | 0.038 | 48.262 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 398 | SER | 0 | -0.029 | -0.041 | 52.053 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 399 | SER | 0 | 0.020 | 0.010 | 49.560 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 400 | LEU | 0 | 0.032 | 0.015 | 47.187 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 401 | LYS | 1 | 0.825 | 0.911 | 51.254 | 11.050 | 11.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 402 | PRO | 0 | -0.002 | -0.007 | 52.449 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 403 | PHE | 0 | 0.017 | 0.002 | 48.329 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 404 | LEU | 0 | 0.026 | 0.023 | 49.728 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 405 | ALA | 0 | -0.020 | -0.013 | 53.228 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 406 | TYR | 0 | 0.026 | -0.004 | 56.934 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 407 | GLY | 0 | 0.057 | 0.036 | 54.735 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 408 | PRO | 0 | -0.006 | 0.007 | 53.451 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 409 | ALA | 0 | 0.052 | 0.025 | 55.937 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 410 | ILE | 0 | -0.044 | -0.019 | 58.326 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 411 | GLU | -1 | -0.787 | -0.853 | 54.110 | -11.759 | -11.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 412 | ASN | 0 | -0.060 | -0.039 | 55.322 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 413 | MET | 0 | -0.039 | -0.007 | 58.944 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 414 | LYS | 1 | 0.905 | 0.971 | 61.049 | 10.611 | 10.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 415 | TRP | 0 | -0.020 | 0.001 | 63.020 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 416 | ALA | 0 | 0.031 | 0.002 | 63.447 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 417 | THR | 0 | -0.031 | -0.048 | 62.096 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 418 | ASN | 0 | 0.025 | -0.001 | 64.625 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 419 | HIS | 1 | 0.834 | 0.912 | 65.917 | 9.737 | 9.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 420 | ALA | 0 | -0.005 | -0.012 | 67.695 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 421 | ILE | 0 | -0.036 | -0.014 | 64.406 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 422 | GLN | 0 | 0.053 | 0.034 | 68.911 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 423 | ASP | -1 | -0.703 | -0.817 | 67.887 | -9.583 | -9.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 424 | GLU | -1 | -0.791 | -0.868 | 69.369 | -8.949 | -8.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 425 | SER | 0 | -0.007 | -0.009 | 69.614 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 426 | SER | 0 | -0.033 | -0.037 | 68.557 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 427 | TYR | 0 | -0.023 | -0.018 | 64.909 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 428 | GLN | 0 | 0.050 | 0.034 | 66.348 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 429 | VAL | 0 | -0.027 | -0.019 | 60.962 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 430 | ASP | -1 | -0.873 | -0.944 | 59.031 | -10.865 | -10.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 431 | GLY | 0 | 0.028 | 0.026 | 61.924 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 432 | SER | 0 | -0.071 | -0.039 | 61.348 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 433 | THR | 0 | -0.010 | -0.007 | 63.403 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 434 | PHE | 0 | 0.012 | 0.006 | 58.665 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 435 | ARG | 1 | 0.916 | 0.942 | 63.496 | 9.444 | 9.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 436 | ASN | 0 | -0.009 | -0.014 | 63.263 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 437 | TYR | 0 | 0.052 | 0.025 | 60.440 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 438 | ASP | -1 | -0.776 | -0.868 | 63.542 | -9.440 | -9.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 439 | THR | 0 | -0.043 | -0.033 | 66.765 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 440 | LYS | 1 | 0.925 | 0.978 | 68.633 | 8.961 | 8.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 441 | SER | 0 | -0.038 | -0.019 | 69.416 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 442 | HIS | 1 | 0.775 | 0.840 | 67.529 | 9.451 | 9.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 443 | GLY | 0 | 0.049 | 0.037 | 71.600 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 444 | THR | 0 | -0.018 | -0.029 | 71.926 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 445 | VAL | 0 | -0.028 | 0.003 | 67.647 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 446 | SER | 0 | 0.099 | 0.047 | 67.775 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 447 | ILE | 0 | -0.009 | -0.013 | 61.949 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 448 | TYR | 0 | 0.041 | 0.021 | 62.757 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 449 | ASP | -1 | -0.769 | -0.880 | 63.111 | -9.555 | -9.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 450 | ALA | 0 | -0.001 | -0.007 | 63.937 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 451 | LEU | 0 | -0.019 | 0.005 | 56.340 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 452 | ARG | 1 | 0.813 | 0.900 | 59.241 | 9.646 | 9.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 453 | GLN | 0 | -0.006 | 0.009 | 60.428 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 454 | SER | 0 | -0.031 | -0.001 | 58.277 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 455 | PHE | 0 | 0.009 | 0.010 | 60.398 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 456 | ASN | 0 | 0.002 | -0.009 | 59.747 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 457 | ILE | 0 | 0.013 | 0.019 | 61.579 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 458 | PRO | 0 | -0.007 | -0.014 | 64.037 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 459 | ALA | 0 | 0.030 | 0.025 | 58.615 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 460 | LEU | 0 | 0.013 | 0.012 | 58.775 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 461 | LYS | 1 | 0.841 | 0.898 | 61.105 | 9.267 | 9.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 462 | ALA | 0 | -0.020 | -0.005 | 60.877 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 463 | TRP | 0 | 0.019 | 0.007 | 54.920 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 464 | GLN | 0 | 0.031 | 0.029 | 59.092 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 465 | SER | 0 | 0.011 | 0.010 | 61.798 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 466 | VAL | 0 | 0.002 | -0.005 | 56.638 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 467 | LYS | 1 | 0.874 | 0.954 | 56.270 | 11.248 | 11.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 468 | GLN | 0 | -0.029 | -0.007 | 59.357 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 469 | ASN | 0 | -0.048 | -0.035 | 62.326 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 470 | ALA | 0 | -0.009 | -0.003 | 57.827 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 471 | GLY | 0 | 0.041 | 0.039 | 57.722 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 472 | ASN | 0 | 0.006 | -0.029 | 56.419 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 473 | ASP | -1 | -0.830 | -0.884 | 51.311 | -12.352 | -12.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 474 | ALA | 0 | 0.041 | 0.026 | 51.748 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 475 | PRO | 0 | -0.009 | -0.019 | 52.373 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 476 | LYS | 1 | 0.881 | 0.933 | 46.279 | 13.430 | 13.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 477 | LYS | 1 | 0.857 | 0.904 | 47.562 | 12.166 | 12.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 478 | PHE | 0 | -0.022 | -0.013 | 47.789 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 479 | ALA | 0 | 0.016 | 0.008 | 47.066 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 480 | ALA | 0 | 0.041 | 0.026 | 43.668 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 481 | LYS | 1 | 0.834 | 0.928 | 42.746 | 13.014 | 13.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 482 | LEU | 0 | -0.015 | -0.004 | 43.968 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 483 | GLY | 0 | 0.024 | 0.021 | 40.465 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 484 | LEU | 0 | -0.070 | -0.023 | 40.584 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 485 | ASN | 0 | -0.031 | -0.027 | 40.216 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 486 | TYR | 0 | 0.033 | -0.014 | 42.697 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 487 | GLU | -1 | -0.926 | -0.946 | 40.276 | -15.707 | -15.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 488 | GLY | 0 | 0.024 | 0.014 | 43.957 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 489 | ASP | -1 | -0.924 | -0.959 | 47.535 | -12.375 | -12.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 490 | ILE | 0 | -0.041 | -0.012 | 48.763 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 491 | GLY | 0 | 0.063 | 0.029 | 51.711 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 492 | PRO | 0 | 0.013 | -0.010 | 54.482 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 493 | SER | 0 | -0.019 | 0.006 | 53.514 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 494 | GLU | -1 | -0.765 | -0.883 | 49.763 | -12.482 | -12.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 495 | VAL | 0 | -0.029 | -0.001 | 51.550 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 496 | LEU | 0 | -0.107 | -0.055 | 54.142 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 497 | GLY | 0 | -0.002 | 0.005 | 50.560 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 498 | GLY | 0 | 0.008 | -0.001 | 50.350 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 499 | SER | 0 | 0.002 | -0.033 | 49.804 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 500 | ALA | 0 | 0.037 | 0.023 | 46.116 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 501 | SER | 0 | -0.081 | -0.032 | 45.470 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 502 | GLU | -1 | -0.926 | -0.957 | 43.047 | -14.172 | -14.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 503 | PHE | 0 | -0.001 | -0.006 | 41.221 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 504 | SER | 0 | 0.043 | 0.022 | 37.380 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 505 | PRO | 0 | -0.014 | -0.008 | 39.959 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 506 | THR | 0 | 0.027 | 0.007 | 35.299 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 507 | GLN | 0 | 0.029 | 0.034 | 38.125 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 508 | LEU | 0 | 0.003 | 0.002 | 40.152 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 509 | ALA | 0 | -0.001 | -0.004 | 40.962 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 510 | SER | 0 | 0.013 | -0.013 | 39.082 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 511 | ALA | 0 | -0.025 | -0.002 | 41.456 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 512 | PHE | 0 | -0.022 | -0.036 | 44.723 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 513 | ALA | 0 | 0.044 | 0.031 | 43.292 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 514 | ALA | 0 | -0.002 | 0.007 | 45.326 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 515 | ILE | 0 | -0.067 | -0.030 | 46.663 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 516 | ALA | 0 | -0.034 | -0.011 | 47.661 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 517 | ASN | 0 | -0.039 | -0.022 | 44.572 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 518 | GLY | 0 | 0.002 | 0.006 | 48.429 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 519 | GLY | 0 | 0.027 | 0.001 | 49.111 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 520 | THR | 0 | -0.059 | -0.040 | 44.240 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 521 | TYR | 0 | 0.028 | 0.015 | 37.715 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 522 | ASN | 0 | 0.012 | 0.012 | 38.862 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 523 | ASN | 0 | 0.010 | 0.003 | 33.150 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 524 | ALA | 0 | 0.026 | 0.025 | 35.766 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 525 | HIS | 1 | 0.825 | 0.926 | 31.530 | 17.728 | 17.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 526 | SER | 0 | -0.018 | -0.040 | 29.199 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 527 | ILE | 0 | -0.034 | -0.013 | 24.315 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 528 | GLN | 0 | -0.077 | -0.030 | 28.472 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 529 | LYS | 1 | 0.993 | 0.999 | 25.803 | 22.054 | 22.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 530 | VAL | 0 | -0.027 | -0.021 | 19.777 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 531 | VAL | 0 | -0.040 | -0.007 | 20.430 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 532 | THR | 0 | 0.002 | -0.020 | 15.307 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 533 | ARG | 1 | 0.816 | 0.897 | 11.934 | 45.790 | 45.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 534 | ASP | -1 | -0.886 | -0.938 | 12.936 | -40.460 | -40.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 535 | GLY | 0 | -0.027 | -0.003 | 16.204 | 0.853 | 0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 536 | GLU | -1 | -0.905 | -0.944 | 17.046 | -29.172 | -29.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 537 | THR | 0 | -0.037 | -0.029 | 19.462 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 538 | ILE | 0 | -0.021 | 0.002 | 19.739 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 539 | GLU | -1 | -0.858 | -0.953 | 22.418 | -21.583 | -21.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 540 | TYR | 0 | -0.088 | -0.066 | 21.938 | -1.191 | -1.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 541 | ASP | -1 | -0.917 | -0.941 | 27.471 | -20.984 | -20.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 542 | HIS | 0 | -0.060 | -0.044 | 30.538 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 543 | THR | 0 | -0.026 | -0.013 | 33.253 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 544 | SER | 0 | 0.053 | 0.028 | 35.975 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 545 | HIS | 0 | -0.051 | -0.027 | 39.118 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 546 | LYS | 1 | 0.962 | 0.982 | 42.453 | 12.653 | 12.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 547 | ALA | 0 | 0.003 | 0.012 | 45.624 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 548 | MET | 0 | -0.082 | -0.016 | 47.095 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 549 | SER | 0 | -0.067 | -0.066 | 50.873 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 550 | ASP | -1 | -0.756 | -0.872 | 53.709 | -11.404 | -11.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 551 | TYR | 0 | -0.051 | -0.044 | 54.781 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 552 | THR | 0 | -0.011 | -0.041 | 54.598 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 553 | ALA | 0 | 0.002 | 0.011 | 52.212 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 554 | TYR | 0 | 0.045 | -0.012 | 53.864 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 555 | MET | 0 | -0.058 | -0.022 | 56.661 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 556 | LEU | 0 | 0.012 | -0.009 | 53.726 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 557 | ALA | 0 | 0.017 | 0.013 | 54.242 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 558 | GLU | -1 | -0.797 | -0.887 | 55.675 | -10.500 | -10.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 559 | MET | 0 | -0.095 | -0.046 | 58.798 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 560 | LEU | 0 | -0.017 | -0.005 | 53.683 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 561 | LYS | 1 | 0.840 | 0.921 | 57.288 | 10.739 | 10.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 562 | GLY | 0 | -0.028 | -0.014 | 58.833 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 563 | THR | 0 | -0.067 | -0.057 | 56.678 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 564 | PHE | 0 | 0.045 | 0.027 | 53.988 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 565 | LYS | 1 | 0.935 | 0.988 | 60.135 | 10.136 | 10.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 566 | PRO | 0 | 0.069 | 0.019 | 63.918 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 567 | TYR | 0 | -0.008 | -0.013 | 66.109 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 568 | GLY | 0 | -0.012 | 0.025 | 62.171 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 569 | SER | 0 | -0.059 | -0.046 | 58.481 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 570 | ALA | 0 | 0.041 | 0.023 | 56.371 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 571 | TYR | 0 | -0.052 | -0.018 | 58.337 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 572 | GLY | 0 | -0.016 | -0.004 | 61.229 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 573 | HIS | 1 | 0.769 | 0.864 | 55.984 | 10.973 | 10.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 574 | GLY | 0 | 0.028 | 0.013 | 56.107 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 575 | VAL | 0 | 0.000 | -0.016 | 53.697 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 576 | SER | 0 | -0.025 | -0.021 | 57.066 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 577 | GLY | 0 | 0.008 | 0.008 | 58.917 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 578 | VAL | 0 | -0.008 | 0.001 | 53.136 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 579 | ASN | 0 | -0.028 | -0.010 | 55.706 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 580 | MET | 0 | -0.018 | 0.027 | 52.438 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 581 | GLY | 0 | 0.006 | 0.009 | 53.480 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 582 | ALA | 0 | 0.008 | -0.005 | 52.540 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 583 | LYS | 1 | 0.780 | 0.894 | 52.156 | 11.768 | 11.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 584 | THR | 0 | 0.037 | 0.021 | 51.762 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 585 | GLY | 0 | 0.020 | 0.008 | 51.624 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 586 | THR | 0 | -0.026 | -0.016 | 52.646 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 587 | GLY | 0 | 0.010 | 0.018 | 51.589 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 588 | THR | 0 | 0.010 | -0.001 | 52.645 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 589 | TYR | 0 | -0.004 | -0.010 | 51.586 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 590 | GLY | 0 | 0.054 | 0.032 | 54.343 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 591 | ALA | 0 | 0.013 | -0.004 | 55.855 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 592 | GLU | -1 | -0.795 | -0.898 | 55.344 | -11.323 | -11.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 593 | THR | 0 | -0.018 | -0.012 | 53.267 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 594 | TYR | 0 | -0.035 | -0.025 | 56.145 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 595 | SER | 0 | -0.069 | -0.033 | 59.054 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 596 | GLN | 0 | -0.013 | -0.004 | 53.500 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 597 | TYR | 0 | -0.003 | -0.008 | 51.756 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 598 | ASN | 0 | -0.025 | -0.011 | 57.454 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 599 | LEU | 0 | -0.008 | 0.007 | 55.425 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 600 | PRO | 0 | 0.025 | 0.015 | 59.862 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 601 | ASP | -1 | -0.878 | -0.954 | 61.223 | -9.885 | -9.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 602 | ASN | 0 | -0.045 | -0.024 | 61.445 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 603 | ALA | 0 | -0.003 | 0.001 | 57.237 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 604 | ALA | 0 | -0.002 | 0.004 | 54.553 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 605 | LYS | 1 | 0.874 | 0.937 | 47.139 | 13.144 | 13.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 606 | ASP | -1 | -0.816 | -0.903 | 47.244 | -13.459 | -13.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 607 | VAL | 0 | -0.046 | -0.020 | 49.381 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 608 | TRP | 0 | -0.023 | -0.022 | 43.497 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 609 | ILE | 0 | -0.017 | -0.009 | 48.844 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 610 | ASN | 0 | 0.001 | 0.025 | 46.813 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 611 | GLY | 0 | 0.037 | 0.014 | 48.465 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 612 | PHE | 0 | 0.003 | -0.003 | 48.110 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 613 | THR | 0 | 0.099 | 0.053 | 49.013 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 614 | PRO | 0 | -0.014 | 0.004 | 49.024 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 615 | GLN | 0 | 0.034 | 0.038 | 46.174 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 616 | TYR | 0 | 0.040 | 0.019 | 42.585 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 617 | THR | 0 | -0.026 | -0.019 | 44.069 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 618 | MET | 0 | -0.018 | 0.008 | 43.478 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 619 | SER | 0 | -0.039 | -0.023 | 43.075 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 620 | VAL | 0 | 0.023 | -0.001 | 43.502 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 621 | TRP | 0 | 0.004 | 0.005 | 42.993 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 622 | MET | 0 | -0.022 | -0.012 | 45.016 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 623 | GLY | 0 | 0.064 | 0.025 | 46.456 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 624 | PHE | 0 | -0.014 | -0.004 | 46.835 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 625 | SER | 0 | -0.042 | -0.013 | 43.337 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 626 | LYS | 1 | 0.959 | 0.985 | 44.089 | 12.777 | 12.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 627 | VAL | 0 | 0.068 | 0.040 | 46.934 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 628 | LYS | 1 | 0.747 | 0.860 | 50.455 | 12.016 | 12.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 629 | GLN | 0 | 0.028 | 0.008 | 53.140 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 630 | TYR | 0 | -0.012 | -0.011 | 56.871 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 631 | GLY | 0 | 0.047 | 0.032 | 56.765 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 632 | GLU | -1 | -0.882 | -0.931 | 53.543 | -11.793 | -11.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 633 | ASN | 0 | -0.068 | -0.053 | 49.126 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 634 | SER | 0 | 0.013 | 0.000 | 52.285 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 635 | PHE | 0 | -0.030 | 0.007 | 49.414 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 636 | VAL | 0 | 0.002 | 0.004 | 55.324 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 637 | GLY | 0 | 0.017 | 0.009 | 58.987 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 638 | HIS | 0 | -0.025 | -0.028 | 59.452 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 639 | SER | 0 | 0.032 | 0.006 | 59.171 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 640 | GLN | 0 | 0.057 | 0.044 | 56.258 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 641 | GLN | 0 | -0.040 | -0.030 | 55.011 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 642 | GLU | -1 | -0.796 | -0.878 | 54.744 | -10.799 | -10.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 643 | TYR | 0 | -0.008 | 0.005 | 51.771 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 644 | PRO | 0 | 0.025 | -0.007 | 49.030 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 645 | GLN | 0 | -0.018 | -0.022 | 50.225 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 646 | PHE | 0 | 0.053 | 0.029 | 52.887 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 647 | LEU | 0 | 0.004 | 0.024 | 44.753 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 648 | TYR | 0 | 0.014 | -0.031 | 48.527 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 649 | GLU | -1 | -0.817 | -0.889 | 49.600 | -11.245 | -11.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 650 | ASN | 0 | -0.031 | -0.006 | 50.102 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 651 | VAL | 0 | 0.011 | 0.007 | 44.849 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 652 | MET | 0 | 0.024 | 0.013 | 47.996 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 653 | SER | 0 | -0.044 | -0.016 | 49.809 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 654 | LYS | 1 | 0.810 | 0.899 | 48.370 | 12.953 | 12.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 655 | ILE | 0 | 0.004 | 0.007 | 44.570 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 656 | SER | 0 | -0.083 | -0.044 | 47.727 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 657 | SER | 0 | -0.019 | -0.032 | 49.979 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 658 | ARG | 1 | 0.825 | 0.873 | 51.407 | 11.917 | 11.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 659 | ASP | -1 | -0.850 | -0.886 | 52.465 | -11.836 | -11.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 660 | GLY | 0 | 0.023 | 0.023 | 55.637 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 661 | GLU | -1 | -0.831 | -0.912 | 50.603 | -12.541 | -12.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 662 | ASP | -1 | -0.794 | -0.887 | 54.941 | -10.964 | -10.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 663 | PHE | 0 | -0.084 | -0.057 | 51.503 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 664 | LYS | 1 | 0.881 | 0.941 | 50.257 | 12.661 | 12.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 665 | ARG | 1 | 0.839 | 0.923 | 55.325 | 10.061 | 10.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 666 | PRO | 0 | -0.007 | 0.019 | 57.006 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 667 | SER | 0 | 0.023 | -0.004 | 58.837 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 668 | SER | 0 | -0.033 | -0.033 | 58.386 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 669 | VAL | 0 | -0.018 | 0.004 | 60.561 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 670 | SER | 0 | -0.009 | -0.011 | 63.221 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 671 | GLY | 0 | 0.081 | 0.041 | 66.487 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 672 | SER | 0 | -0.009 | -0.016 | 65.808 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 673 | ILE | 0 | 0.042 | 0.040 | 62.441 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 674 | PRO | 0 | 0.025 | 0.009 | 66.317 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 675 | SER | 0 | -0.014 | 0.011 | 67.320 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 676 | ILE | 0 | -0.002 | 0.006 | 62.156 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 677 | ASN | 0 | 0.032 | 0.013 | 65.720 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 678 | VAL | 0 | 0.059 | 0.032 | 61.917 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 679 | SER | 0 | -0.026 | -0.024 | 64.292 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 680 | GLY | 0 | 0.005 | 0.005 | 65.649 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 681 | SER | 0 | -0.080 | -0.050 | 65.798 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 682 | GLN | 0 | 0.019 | 0.020 | 67.843 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 683 | ASP | -1 | -0.730 | -0.844 | 67.816 | -9.467 | -9.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 684 | ASN | 0 | 0.012 | -0.003 | 70.250 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 685 | ASN | 0 | -0.055 | -0.017 | 70.566 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 686 | THR | 0 | -0.027 | 0.004 | 69.930 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 687 | THR | 0 | -0.010 | -0.013 | 71.000 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 688 | ASN | 0 | 0.020 | 0.008 | 72.423 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 689 | ARG | 1 | 0.831 | 0.917 | 73.162 | 8.709 | 8.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 690 | SER | 0 | 0.029 | 0.022 | 71.197 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 691 | THR | 0 | -0.130 | -0.103 | 68.542 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 692 | HIS | 0 | 0.002 | 0.028 | 69.080 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |