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: 5Q31Z
Calculation Name: 5IKK-A-Xray549
Preferred Name:
Target Type:
Ligand Name: nitrate ion | potassium ion
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5IKK
Chain ID: A
UniProt ID: P56523
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 | 627 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -13168259.56742 |
|---|---|
| FMO2-HF: Nuclear repulsion | 12917864.942192 |
| FMO2-HF: Total energy | -250394.625228 |
| FMO2-MP2: Total energy | -251114.059543 |
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:54:LEU)
Summations of interaction energy for
fragment #1(A:54:LEU)
| 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. |
| -76.773 | -74.895 | -0.009 | -0.746 | -1.122 | -0.001 |
Interaction energy analysis for fragmet #1(A:54:LEU)
| 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 | 56 | LYS | 1 | 0.873 | 0.929 | 3.857 | 32.158 | 33.862 | -0.008 | -0.734 | -0.962 | -0.001 |
| 130 | A | 183 | LYS | 1 | 0.888 | 0.942 | 3.980 | 42.269 | 42.443 | -0.001 | -0.012 | -0.160 | 0.000 |
| 4 | A | 57 | SER | 0 | 0.036 | 0.020 | 6.271 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 58 | GLY | 0 | -0.009 | -0.013 | 9.087 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 59 | LEU | 0 | -0.025 | -0.011 | 12.578 | 0.830 | 0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 60 | CYS | 0 | -0.015 | 0.022 | 15.655 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 61 | TYR | 0 | 0.034 | -0.004 | 19.119 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 62 | ASP | -1 | -0.814 | -0.911 | 21.938 | -11.891 | -11.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 63 | PRO | 0 | -0.016 | 0.000 | 25.280 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 64 | ARG | 1 | 0.873 | 0.940 | 27.796 | 11.123 | 11.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 65 | MET | 0 | 0.020 | 0.022 | 29.787 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 66 | ARG | 1 | 0.922 | 0.946 | 33.036 | 9.123 | 9.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 67 | PHE | 0 | -0.018 | 0.018 | 34.549 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 68 | HIS | 0 | 0.021 | -0.059 | 31.228 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 69 | ALA | 0 | -0.082 | -0.037 | 36.433 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 70 | THR | 0 | -0.017 | -0.009 | 39.106 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 71 | LEU | 0 | -0.046 | -0.011 | 38.456 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 72 | SER | 0 | -0.051 | -0.038 | 41.225 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 73 | GLU | -1 | -0.892 | -0.922 | 43.811 | -6.813 | -6.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 74 | VAL | 0 | -0.054 | -0.043 | 42.866 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 75 | ASP | -1 | -0.935 | -0.964 | 43.312 | -7.016 | -7.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 76 | ASP | -1 | -0.807 | -0.905 | 39.949 | -7.985 | -7.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 77 | HIS | 0 | 0.018 | 0.015 | 32.904 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 78 | PRO | 0 | -0.031 | -0.004 | 37.341 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 79 | GLU | 0 | 0.002 | 0.007 | 29.774 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 80 | ASP | -1 | -0.751 | -0.860 | 32.605 | -9.198 | -9.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 81 | PRO | 0 | 0.009 | 0.034 | 32.034 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 82 | ARG | 1 | 0.851 | 0.870 | 30.355 | 8.456 | 8.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 83 | ARG | 0 | -0.033 | -0.002 | 27.685 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 84 | VAL | 0 | 0.032 | 0.008 | 25.332 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 85 | LEU | 0 | -0.032 | 0.003 | 24.615 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 86 | ARG | 1 | 0.863 | 0.905 | 25.358 | 10.136 | 10.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 87 | VAL | 0 | 0.014 | 0.020 | 20.918 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 88 | PHE | 0 | 0.003 | -0.003 | 19.085 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 89 | GLU | -1 | -0.943 | -0.994 | 20.982 | -11.744 | -11.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 90 | ALA | 0 | -0.010 | 0.010 | 21.798 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 91 | ILE | 0 | 0.011 | -0.003 | 15.713 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 92 | LYS | 1 | 0.877 | 0.955 | 17.308 | 12.327 | 12.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 93 | LYS | 1 | 0.894 | 0.952 | 19.376 | 11.967 | 11.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 94 | ALA | 0 | -0.036 | -0.013 | 16.837 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 95 | GLY | 0 | -0.008 | 0.004 | 16.060 | -0.667 | -0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 96 | TYR | 0 | -0.004 | -0.008 | 12.897 | -0.962 | -0.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 97 | VAL | 0 | -0.015 | -0.012 | 12.939 | -1.505 | -1.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 98 | SER | 0 | 0.002 | -0.015 | 15.583 | 1.426 | 1.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 99 | ASN | 0 | -0.007 | -0.023 | 18.318 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 100 | VAL | 0 | -0.003 | -0.001 | 20.821 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 101 | PRO | 0 | -0.002 | 0.010 | 16.815 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 102 | SER | 0 | 0.061 | 0.039 | 14.889 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 103 | PRO | 0 | 0.002 | -0.012 | 12.167 | -1.468 | -1.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 104 | SER | 0 | -0.054 | -0.032 | 10.420 | -2.795 | -2.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 105 | ASP | -1 | -0.731 | -0.824 | 10.686 | -20.683 | -20.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 106 | VAL | 0 | 0.006 | 0.000 | 7.575 | -2.495 | -2.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 107 | PHE | 0 | 0.008 | -0.002 | 8.669 | -2.356 | -2.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 108 | LEU | 0 | -0.042 | -0.016 | 10.206 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 109 | ARG | 1 | 0.869 | 0.931 | 12.123 | 16.280 | 16.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 110 | ILE | 0 | 0.007 | 0.004 | 14.349 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 111 | PRO | 0 | -0.004 | -0.012 | 17.598 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 112 | ALA | 0 | 0.010 | 0.009 | 21.328 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 113 | ARG | 1 | 0.736 | 0.821 | 23.920 | 12.536 | 12.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 114 | GLU | -1 | -0.812 | -0.894 | 26.150 | -9.659 | -9.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 115 | ALA | 0 | -0.018 | -0.005 | 29.360 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 116 | THR | 0 | -0.018 | -0.015 | 30.367 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 117 | LEU | 0 | 0.044 | 0.006 | 32.949 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 118 | GLU | -1 | -0.930 | -0.952 | 34.609 | -9.073 | -9.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 119 | GLU | -1 | -0.735 | -0.828 | 27.527 | -11.571 | -11.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 120 | LEU | 0 | 0.014 | 0.006 | 32.040 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 121 | LEU | 0 | 0.015 | 0.018 | 33.572 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 122 | GLN | 0 | -0.041 | -0.031 | 32.327 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 123 | VAL | 0 | -0.010 | 0.000 | 29.748 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 124 | HIS | 0 | 0.014 | -0.007 | 32.519 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 125 | SER | 0 | -0.038 | -0.015 | 35.920 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 126 | GLN | 0 | -0.030 | -0.023 | 32.188 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 127 | GLU | -1 | -0.815 | -0.915 | 33.518 | -9.259 | -9.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 128 | MET | 0 | -0.012 | 0.008 | 34.954 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 129 | TYR | 0 | -0.045 | -0.022 | 37.037 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 130 | ASP | -1 | -0.842 | -0.897 | 32.995 | -9.629 | -9.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 131 | ARG | 1 | 0.799 | 0.877 | 28.480 | 10.167 | 10.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 132 | VAL | 0 | 0.021 | 0.020 | 34.219 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 133 | THR | 0 | 0.013 | -0.010 | 34.355 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 134 | ASN | 0 | -0.023 | 0.010 | 36.436 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 135 | THR | 0 | -0.014 | 0.001 | 40.008 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 136 | GLU | -1 | -0.893 | -0.934 | 42.010 | -7.629 | -7.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 137 | LYS | 1 | 0.810 | 0.875 | 44.103 | 6.888 | 6.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 138 | MET | 0 | 0.013 | 0.030 | 42.090 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 139 | SER | 0 | -0.040 | -0.034 | 46.039 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 140 | HIS | 0 | 0.015 | 0.005 | 46.726 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 141 | GLU | -1 | -0.903 | -0.969 | 47.015 | -6.586 | -6.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 142 | ASP | -1 | -0.847 | -0.920 | 41.730 | -7.744 | -7.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 143 | LEU | 0 | -0.044 | -0.010 | 42.380 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 144 | ALA | 0 | 0.002 | 0.006 | 39.894 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 145 | ASN | 0 | -0.041 | -0.031 | 41.820 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 146 | LEU | 0 | 0.052 | 0.023 | 41.668 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 147 | GLU | -1 | -0.855 | -0.912 | 42.890 | -6.986 | -6.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 148 | LYS | 1 | 0.991 | 0.987 | 42.447 | 6.928 | 6.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 149 | ILE | 0 | 0.017 | 0.017 | 37.458 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 150 | SER | 0 | -0.019 | -0.022 | 38.926 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 151 | ASP | -1 | -0.903 | -0.953 | 40.637 | -7.249 | -7.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 152 | SER | 0 | -0.132 | -0.075 | 37.590 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 153 | LEU | 0 | -0.032 | -0.012 | 33.524 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 154 | TYR | 0 | -0.055 | -0.044 | 36.296 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 155 | TYR | 0 | 0.002 | 0.009 | 37.983 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 156 | ASN | 0 | -0.074 | -0.053 | 42.397 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 157 | ASN | 0 | 0.042 | 0.038 | 41.725 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 158 | GLU | -1 | -0.873 | -0.946 | 40.021 | -7.785 | -7.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 159 | SER | 0 | -0.012 | -0.041 | 37.218 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 160 | ALA | 0 | -0.011 | 0.006 | 36.235 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 161 | PHE | 0 | -0.038 | -0.027 | 31.051 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 162 | CYS | -1 | -0.754 | -0.832 | 31.792 | -9.922 | -9.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 163 | ALA | 0 | -0.020 | -0.006 | 31.235 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 164 | ARG | 1 | 0.833 | 0.913 | 31.683 | 8.754 | 8.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 165 | LEU | 0 | -0.005 | 0.005 | 27.427 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 166 | ALA | 0 | 0.014 | 0.021 | 26.915 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 167 | CYS | 0 | 0.016 | 0.020 | 26.286 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 168 | GLY | 0 | 0.024 | 0.005 | 26.504 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 169 | SER | 0 | 0.021 | -0.022 | 23.017 | -0.719 | -0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 170 | ALA | 0 | -0.035 | 0.014 | 21.785 | -0.946 | -0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 171 | ILE | 0 | 0.030 | 0.019 | 21.579 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 172 | GLU | -1 | -0.869 | -0.908 | 20.198 | -15.209 | -15.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 173 | THR | 0 | -0.067 | -0.072 | 16.810 | -1.255 | -1.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 174 | CYS | 0 | -0.007 | 0.008 | 16.610 | -1.282 | -1.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 175 | THR | 0 | 0.045 | 0.007 | 17.336 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 176 | ALA | 0 | 0.005 | 0.027 | 14.075 | -0.848 | -0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 177 | VAL | 0 | -0.015 | 0.005 | 12.696 | -2.142 | -2.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 178 | VAL | 0 | 0.046 | 0.032 | 13.309 | -1.107 | -1.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 179 | THR | 0 | -0.045 | -0.046 | 15.076 | -0.797 | -0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 180 | GLY | 0 | -0.025 | 0.002 | 11.229 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 181 | GLN | 0 | -0.008 | 0.007 | 9.567 | -2.839 | -2.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 182 | VAL | 0 | -0.053 | -0.029 | 8.502 | -3.500 | -3.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 184 | ASN | 0 | 0.042 | 0.038 | 8.194 | 0.897 | 0.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 185 | ALA | 0 | 0.014 | 0.001 | 11.077 | -1.403 | -1.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 186 | PHE | 0 | -0.005 | 0.004 | 13.681 | 0.915 | 0.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 187 | ALA | 0 | 0.006 | 0.010 | 16.688 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 188 | VAL | 0 | -0.050 | -0.029 | 19.401 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 189 | VAL | 0 | 0.003 | -0.012 | 22.110 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 190 | ARG | 1 | 0.795 | 0.890 | 25.021 | 10.605 | 10.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 191 | PRO | 0 | 0.032 | 0.016 | 28.026 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 192 | PRO | 0 | 0.039 | 0.026 | 31.273 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 193 | GLY | 0 | 0.030 | 0.012 | 34.575 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 194 | HIS | 0 | 0.043 | 0.009 | 35.263 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 195 | HIS | 0 | -0.039 | -0.003 | 29.996 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 196 | ALA | 0 | -0.026 | -0.028 | 34.623 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 197 | GLU | -1 | -0.799 | -0.891 | 31.220 | -9.724 | -9.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 198 | PRO | 0 | -0.035 | -0.002 | 33.576 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 199 | HIS | 1 | 0.903 | 0.948 | 36.047 | 8.046 | 8.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 200 | LYS | 1 | 0.856 | 0.910 | 39.658 | 7.102 | 7.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 201 | PRO | 0 | 0.033 | 0.018 | 41.448 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 202 | GLY | 0 | -0.009 | 0.004 | 38.445 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 203 | GLY | 0 | 0.106 | 0.037 | 37.746 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 204 | PHE | 0 | -0.010 | 0.000 | 38.617 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 205 | CYS | 0 | -0.130 | -0.077 | 40.686 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 206 | LEU | 0 | -0.012 | 0.010 | 34.943 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 207 | PHE | 0 | 0.040 | 0.039 | 32.500 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 208 | ASN | 0 | 0.008 | -0.007 | 29.217 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 209 | ASN | 0 | 0.086 | 0.038 | 26.837 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 210 | VAL | 0 | -0.014 | 0.002 | 24.964 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 211 | SER | 0 | 0.018 | -0.009 | 26.268 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 212 | VAL | 0 | 0.049 | 0.022 | 28.541 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 213 | THR | 0 | -0.049 | -0.034 | 22.315 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 214 | ALA | 0 | -0.003 | -0.011 | 24.264 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 215 | ARG | 1 | 0.779 | 0.875 | 25.316 | 9.704 | 9.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 216 | SER | 0 | 0.042 | 0.025 | 25.774 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 217 | MET | 0 | -0.067 | -0.035 | 20.799 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 218 | LEU | 0 | 0.004 | 0.005 | 23.261 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 219 | GLN | 0 | -0.023 | 0.001 | 25.449 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 220 | ARG | 1 | 0.860 | 0.921 | 23.692 | 12.508 | 12.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 221 | PHE | 0 | -0.029 | -0.022 | 20.427 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 222 | PRO | 0 | 0.085 | 0.064 | 22.170 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 223 | ASP | -1 | -0.907 | -0.955 | 22.701 | -12.376 | -12.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 224 | LYS | 1 | 0.776 | 0.872 | 14.930 | 18.818 | 18.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 225 | ILE | 0 | -0.031 | -0.016 | 17.624 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 226 | LYS | 1 | 0.847 | 0.914 | 21.342 | 13.138 | 13.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 227 | ARG | 1 | 0.773 | 0.892 | 22.031 | 13.667 | 13.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 228 | VAL | 0 | -0.026 | -0.017 | 22.346 | -0.738 | -0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 229 | LEU | 0 | -0.013 | 0.004 | 20.837 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 230 | ILE | 0 | -0.019 | -0.013 | 22.381 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 231 | VAL | 0 | 0.010 | 0.003 | 22.047 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 232 | ASP | -1 | -0.768 | -0.866 | 24.480 | -10.739 | -10.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 233 | TRP | 0 | 0.002 | -0.015 | 19.606 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 234 | ASP | -1 | -0.755 | -0.854 | 27.223 | -9.785 | -9.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 235 | ILE | 0 | -0.054 | -0.004 | 29.369 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 236 | HIS | 1 | 0.808 | 0.890 | 32.524 | 9.244 | 9.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 237 | HIS | 1 | 0.854 | 0.940 | 33.097 | 8.536 | 8.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 238 | GLY | 0 | 0.111 | 0.045 | 32.152 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 239 | ASN | 0 | -0.068 | -0.035 | 33.183 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 240 | GLY | 0 | 0.023 | 0.017 | 35.257 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 241 | THR | 0 | 0.035 | 0.021 | 28.820 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 242 | GLN | 0 | 0.001 | 0.000 | 32.088 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 243 | MET | 0 | -0.058 | -0.029 | 33.999 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 244 | ALA | 0 | -0.005 | 0.008 | 32.790 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 245 | PHE | 0 | -0.006 | -0.008 | 29.436 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 246 | TYR | 0 | -0.029 | 0.020 | 33.506 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 247 | ASP | 0 | -0.019 | -0.027 | 36.281 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 248 | ASP | -1 | -0.723 | -0.851 | 31.614 | -9.949 | -9.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 249 | PRO | 0 | -0.039 | -0.011 | 32.603 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 250 | ASN | 0 | -0.058 | -0.041 | 28.081 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 251 | VAL | 0 | -0.022 | -0.010 | 27.058 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 252 | LEU | 0 | -0.016 | 0.032 | 25.565 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 253 | TYR | 0 | -0.045 | -0.050 | 26.863 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 254 | VAL | 0 | 0.004 | -0.009 | 26.523 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 255 | SER | 0 | -0.002 | -0.007 | 27.730 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 256 | LEU | 0 | -0.050 | -0.027 | 26.895 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 257 | HIS | 0 | 0.012 | 0.022 | 30.708 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 258 | ARG | 1 | 0.750 | 0.857 | 33.542 | 7.902 | 7.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 259 | TYR | 0 | 0.027 | 0.014 | 36.757 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 260 | GLU | -1 | -0.813 | -0.891 | 39.703 | -7.152 | -7.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 261 | ASN | 0 | -0.047 | -0.034 | 42.855 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 262 | GLY | 0 | 0.043 | 0.033 | 42.593 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 263 | ARG | 1 | 0.841 | 0.919 | 43.636 | 6.651 | 6.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 264 | PHE | 0 | 0.010 | 0.017 | 36.821 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 265 | TYR | 0 | 0.024 | 0.031 | 38.049 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 266 | PRO | 0 | 0.050 | 0.003 | 37.563 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 267 | GLY | 0 | 0.003 | 0.009 | 40.503 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 268 | THR | 0 | -0.073 | -0.064 | 42.251 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 269 | ASN | 0 | 0.087 | 0.035 | 41.870 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 270 | TYR | 0 | 0.039 | 0.021 | 37.743 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 271 | GLY | 0 | 0.033 | 0.029 | 37.425 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 272 | CYS | 0 | -0.056 | -0.010 | 37.964 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 273 | ALA | 0 | 0.030 | 0.001 | 37.447 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 274 | GLU | -1 | -0.791 | -0.905 | 38.159 | -7.491 | -7.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 275 | ASN | 0 | -0.053 | -0.023 | 39.066 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 276 | CYS | 0 | -0.004 | -0.002 | 36.345 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 277 | GLY | 0 | 0.046 | 0.031 | 35.957 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 278 | GLU | -1 | -0.965 | -0.997 | 37.571 | -7.240 | -7.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 279 | GLY | 0 | 0.020 | -0.001 | 39.120 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 280 | PRO | 0 | 0.014 | -0.009 | 36.945 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 281 | GLY | 0 | 0.026 | 0.033 | 34.783 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 282 | LEU | 0 | -0.056 | -0.011 | 35.495 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 283 | GLY | 0 | 0.000 | -0.003 | 35.055 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 284 | ARG | 1 | 0.832 | 0.913 | 29.814 | 9.631 | 9.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 285 | THR | 0 | 0.010 | 0.012 | 31.349 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 286 | VAL | 0 | -0.014 | -0.011 | 30.240 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 287 | ASN | 0 | -0.003 | -0.002 | 31.419 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 288 | ILE | 0 | 0.001 | -0.015 | 29.784 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 289 | PRO | 0 | -0.025 | -0.006 | 33.732 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 290 | TRP | 0 | 0.021 | 0.010 | 30.908 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 291 | SER | 0 | 0.039 | -0.005 | 37.161 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 292 | CYS | 0 | -0.067 | -0.038 | 39.658 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 293 | ALA | 0 | 0.043 | 0.020 | 38.741 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 294 | GLY | 0 | 0.024 | 0.010 | 37.145 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 295 | MET | 0 | -0.020 | 0.009 | 33.437 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 296 | GLY | 0 | 0.029 | 0.006 | 30.828 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 297 | ASP | -1 | -0.777 | -0.874 | 26.545 | -10.957 | -10.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 298 | GLY | 0 | 0.029 | 0.017 | 27.503 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 299 | ASP | -1 | -0.746 | -0.865 | 29.424 | -8.887 | -8.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 300 | TYR | 0 | 0.029 | 0.005 | 26.660 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 301 | ILE | 0 | -0.009 | 0.000 | 22.549 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 302 | TYR | 0 | 0.028 | 0.023 | 25.941 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 303 | ALA | 0 | 0.024 | 0.001 | 28.676 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 304 | PHE | 0 | 0.015 | -0.006 | 21.096 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 305 | GLN | 0 | -0.021 | -0.015 | 23.314 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 306 | ARG | 1 | 0.844 | 0.925 | 25.833 | 9.013 | 9.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 307 | VAL | 0 | 0.001 | -0.003 | 28.157 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 308 | VAL | 0 | 0.001 | 0.006 | 23.676 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 309 | MET | 0 | -0.009 | 0.004 | 18.793 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 310 | PRO | 0 | -0.018 | -0.009 | 23.128 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 311 | VAL | 0 | 0.065 | 0.023 | 25.605 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 312 | ALA | 0 | -0.015 | -0.001 | 21.593 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 313 | TYR | 0 | -0.028 | -0.033 | 16.917 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 314 | GLU | -1 | -0.809 | -0.885 | 22.272 | -9.903 | -9.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 315 | PHE | 0 | -0.065 | -0.041 | 23.926 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 316 | ASP | -1 | -0.870 | -0.916 | 20.147 | -14.204 | -14.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 317 | PRO | 0 | -0.034 | -0.008 | 19.361 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 318 | ASP | -1 | -0.703 | -0.850 | 18.637 | -14.791 | -14.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 319 | LEU | 0 | -0.057 | -0.047 | 17.272 | -1.113 | -1.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 320 | VAL | 0 | 0.008 | 0.013 | 17.315 | 0.922 | 0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 321 | ILE | 0 | -0.010 | -0.008 | 18.115 | -0.749 | -0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 322 | VAL | 0 | -0.015 | -0.010 | 19.063 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 323 | SER | 0 | -0.014 | -0.018 | 21.670 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 324 | CYS | 0 | -0.016 | -0.007 | 21.712 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 325 | GLY | 0 | 0.019 | 0.027 | 23.811 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 326 | PHE | 0 | -0.015 | -0.042 | 21.627 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 327 | ASP | -1 | -0.777 | -0.904 | 27.688 | -9.494 | -9.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 328 | ALA | 0 | 0.000 | 0.005 | 28.999 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 329 | ALA | 0 | -0.040 | -0.011 | 27.890 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 330 | ALA | 0 | 0.032 | 0.012 | 29.549 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 331 | GLY | 0 | -0.003 | 0.007 | 31.169 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 332 | ASP | -1 | -0.766 | -0.871 | 32.621 | -8.826 | -8.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 333 | HIS | 0 | 0.019 | -0.003 | 34.552 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 334 | ILE | 0 | -0.049 | -0.015 | 36.865 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 335 | GLY | 0 | 0.030 | 0.000 | 35.016 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 336 | GLN | 0 | -0.052 | -0.007 | 36.099 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 337 | PHE | 0 | 0.011 | 0.007 | 32.139 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 338 | LEU | 0 | -0.017 | -0.024 | 32.170 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 339 | LEU | 0 | -0.030 | 0.006 | 26.538 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 340 | THR | 0 | -0.005 | -0.037 | 25.246 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 341 | PRO | 0 | 0.021 | -0.006 | 22.241 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 342 | ALA | 0 | 0.005 | 0.008 | 20.398 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 343 | ALA | 0 | 0.031 | 0.019 | 20.576 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 344 | TYR | 0 | 0.073 | 0.023 | 21.228 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 345 | ALA | 0 | 0.013 | 0.035 | 16.608 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 346 | HIS | 0 | -0.027 | -0.021 | 16.653 | -1.097 | -1.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 347 | MET | 0 | -0.016 | 0.008 | 18.125 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 348 | THR | 0 | -0.004 | -0.021 | 14.603 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 349 | GLN | 0 | -0.036 | -0.024 | 12.393 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 350 | MET | 0 | -0.028 | -0.018 | 14.256 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 351 | LEU | 0 | 0.032 | 0.014 | 16.520 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 352 | MET | 0 | -0.092 | -0.029 | 9.493 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 353 | GLY | 0 | -0.028 | -0.002 | 11.756 | -1.463 | -1.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 354 | LEU | 0 | 0.002 | 0.010 | 13.829 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 355 | ALA | 0 | 0.040 | 0.035 | 14.035 | -1.263 | -1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 356 | ASP | -1 | -0.935 | -0.966 | 11.429 | -21.759 | -21.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 357 | GLY | 0 | -0.054 | -0.022 | 9.961 | -2.733 | -2.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 358 | LYS | 1 | 0.820 | 0.901 | 11.034 | 22.298 | 22.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 359 | VAL | 0 | 0.039 | 0.022 | 12.990 | 1.438 | 1.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 360 | PHE | 0 | 0.004 | -0.017 | 14.196 | -1.190 | -1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 361 | ILE | 0 | -0.005 | -0.005 | 16.185 | 0.765 | 0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 362 | SER | 0 | 0.018 | -0.018 | 18.749 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 363 | LEU | 0 | -0.007 | -0.005 | 22.177 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 364 | GLU | -1 | -0.835 | -0.898 | 23.714 | -10.878 | -10.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 365 | GLY | 0 | 0.044 | 0.039 | 27.130 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 366 | GLY | 0 | -0.018 | -0.012 | 28.643 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 367 | TYR | 0 | -0.011 | -0.020 | 31.036 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 368 | ASN | 0 | -0.006 | 0.002 | 32.321 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 369 | LEU | 0 | 0.070 | 0.020 | 30.220 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 370 | ASP | -1 | -0.843 | -0.896 | 28.768 | -10.243 | -10.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 371 | SER | 0 | -0.009 | -0.011 | 27.671 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 372 | ILE | 0 | 0.007 | 0.023 | 25.784 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 373 | SER | 0 | -0.078 | -0.028 | 24.513 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 374 | THR | 0 | -0.037 | -0.043 | 23.106 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 375 | SER | 0 | -0.017 | -0.019 | 21.886 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 376 | ALA | 0 | 0.033 | 0.018 | 20.749 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 377 | LEU | 0 | -0.031 | -0.008 | 17.317 | -0.916 | -0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 378 | ALA | 0 | -0.005 | 0.001 | 16.987 | -0.980 | -0.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 379 | VAL | 0 | 0.019 | 0.008 | 16.423 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 380 | ALA | 0 | 0.003 | -0.007 | 14.467 | -1.232 | -1.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 381 | GLN | 0 | -0.028 | -0.032 | 12.709 | -1.244 | -1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 382 | SER | 0 | 0.006 | -0.014 | 11.262 | -1.659 | -1.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 383 | LEU | 0 | -0.021 | -0.002 | 10.726 | -1.618 | -1.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 384 | LEU | 0 | -0.012 | -0.001 | 7.903 | -2.893 | -2.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 385 | GLY | 0 | -0.073 | -0.025 | 6.562 | -3.882 | -3.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 386 | ILE | 0 | -0.056 | -0.021 | 7.915 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 387 | PRO | 0 | -0.022 | -0.018 | 10.267 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 388 | PRO | 0 | 0.037 | 0.036 | 12.776 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 389 | GLY | 0 | 0.016 | 0.007 | 16.004 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 390 | ARG | 1 | 0.913 | 0.944 | 19.281 | 12.351 | 12.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 391 | LEU | 0 | 0.039 | 0.027 | 22.425 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 392 | HIS | 0 | -0.011 | 0.000 | 24.800 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 393 | THR | 0 | -0.019 | -0.023 | 28.271 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 394 | THR | 0 | 0.013 | 0.004 | 26.521 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 395 | TYR | 0 | -0.029 | -0.009 | 29.070 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 396 | ALA | 0 | 0.026 | 0.019 | 32.265 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 397 | CYS | 0 | -0.047 | -0.009 | 33.842 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 398 | PRO | 0 | 0.036 | -0.001 | 37.392 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 399 | GLN | 0 | 0.056 | 0.022 | 39.577 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 400 | ALA | 0 | 0.040 | 0.023 | 34.379 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 401 | VAL | 0 | 0.018 | -0.002 | 35.090 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 402 | ALA | 0 | -0.018 | 0.003 | 36.963 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 403 | THR | 0 | -0.023 | -0.025 | 36.173 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 404 | ILE | 0 | 0.016 | 0.008 | 31.841 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 405 | ASN | 0 | -0.019 | 0.002 | 35.308 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 406 | HIS | 0 | -0.067 | -0.031 | 38.038 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 407 | VAL | 0 | 0.041 | 0.012 | 33.418 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 408 | THR | 0 | -0.041 | -0.038 | 35.036 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 409 | LYS | 1 | 0.943 | 0.980 | 36.094 | 7.025 | 7.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 410 | ILE | 0 | 0.000 | 0.027 | 38.373 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 411 | GLN | 0 | 0.050 | 0.005 | 32.840 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 412 | SER | 0 | -0.033 | -0.031 | 35.247 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 413 | GLN | 0 | -0.055 | -0.032 | 37.041 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 414 | TYR | 0 | -0.016 | -0.011 | 35.120 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 415 | TRP | 0 | 0.015 | 0.026 | 28.104 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 416 | ARG | 1 | 0.834 | 0.908 | 31.050 | 9.015 | 9.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 417 | CYS | 0 | -0.023 | -0.022 | 28.859 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 418 | MET | 0 | -0.060 | 0.009 | 30.880 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 419 | ARG | 1 | 0.788 | 0.893 | 33.331 | 8.643 | 8.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 420 | PRO | 0 | 0.011 | 0.002 | 35.964 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 421 | LYS | 1 | 0.887 | 0.930 | 38.835 | 7.564 | 7.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 422 | HIS | 0 | -0.077 | -0.051 | 40.482 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 423 | PHE | 0 | -0.024 | -0.015 | 43.177 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 424 | ASP | -1 | -0.819 | -0.892 | 46.567 | -6.483 | -6.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 425 | ALA | 0 | 0.005 | -0.003 | 49.561 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 426 | ASN | 0 | 0.003 | -0.010 | 53.362 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 427 | PRO | 0 | -0.006 | -0.018 | 55.502 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 428 | LYS | 1 | 0.888 | 0.954 | 58.662 | 5.139 | 5.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 429 | ASP | -1 | -0.845 | -0.908 | 58.151 | -5.287 | -5.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 430 | ALA | 0 | -0.023 | -0.025 | 61.362 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 431 | HIS | 0 | -0.027 | -0.003 | 57.630 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 432 | VAL | 0 | -0.050 | -0.020 | 56.667 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 433 | ASP | -1 | -0.858 | -0.912 | 59.544 | -4.933 | -4.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 434 | ARG | 1 | 0.929 | 0.953 | 55.868 | 5.296 | 5.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 435 | LEU | 0 | 0.032 | -0.004 | 54.276 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 436 | HIS | 0 | -0.052 | -0.024 | 58.310 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 437 | ASP | -1 | -0.837 | -0.921 | 60.393 | -4.902 | -4.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 438 | VAL | 0 | -0.008 | 0.012 | 60.655 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 439 | ILE | 0 | -0.009 | -0.009 | 58.668 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 440 | ARG | 1 | 0.767 | 0.862 | 62.196 | 4.705 | 4.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 441 | THR | 0 | -0.007 | -0.026 | 65.175 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 442 | TYR | 0 | -0.023 | -0.009 | 64.075 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 443 | GLN | 0 | -0.029 | -0.031 | 64.115 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 444 | ALA | 0 | 0.010 | 0.011 | 67.414 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 445 | LYS | 1 | 0.816 | 0.903 | 69.594 | 4.351 | 4.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 446 | LYS | 1 | 0.994 | 1.000 | 66.345 | 4.706 | 4.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 447 | LEU | 0 | 0.013 | 0.005 | 69.446 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 448 | PHE | 0 | -0.050 | -0.009 | 72.629 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 449 | GLU | -1 | -0.905 | -0.950 | 72.781 | -4.237 | -4.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 450 | ASP | -1 | -0.917 | -0.956 | 71.501 | -4.324 | -4.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 451 | TRP | 0 | -0.037 | -0.039 | 73.499 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 452 | LYS | 1 | 0.852 | 0.937 | 77.221 | 3.880 | 3.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 453 | ILE | 0 | -0.027 | -0.017 | 73.553 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 454 | THR | 0 | -0.026 | -0.019 | 76.201 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 455 | ASN | 0 | 0.030 | 0.009 | 74.271 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 456 | MET | 0 | -0.002 | 0.010 | 75.334 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 457 | PRO | 0 | -0.035 | -0.013 | 75.726 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 458 | ILE | 0 | 0.005 | 0.014 | 73.463 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 459 | LEU | 0 | -0.016 | -0.002 | 75.566 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 460 | ARG | 1 | 0.896 | 0.948 | 69.474 | 4.491 | 4.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 461 | ASP | -1 | -0.884 | -0.954 | 75.521 | -4.212 | -4.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 462 | SER | 0 | -0.018 | 0.003 | 70.987 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 463 | VAL | 0 | 0.036 | 0.005 | 67.486 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 464 | SER | 0 | -0.033 | -0.028 | 66.101 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 465 | ASN | 0 | -0.037 | -0.018 | 67.949 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 466 | VAL | 0 | -0.019 | -0.005 | 69.485 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 467 | PHE | 0 | 0.015 | -0.003 | 70.599 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 468 | ASN | 0 | 0.020 | -0.007 | 71.145 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 469 | ASN | 0 | 0.050 | 0.028 | 69.475 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 470 | GLN | 0 | 0.019 | 0.037 | 66.582 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 471 | VAL | 0 | -0.036 | -0.016 | 69.102 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 472 | LEU | 0 | 0.010 | 0.022 | 70.030 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 473 | CYS | 0 | 0.014 | 0.001 | 73.557 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 474 | SER | 0 | 0.071 | 0.046 | 76.597 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 475 | SER | 0 | 0.002 | -0.006 | 78.672 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 476 | ASN | 0 | -0.012 | -0.009 | 82.083 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 477 | PHE | 0 | 0.025 | 0.016 | 80.028 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 478 | PHE | 0 | 0.023 | 0.003 | 81.952 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 479 | GLN | 0 | -0.040 | -0.027 | 84.537 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 480 | LYS | 1 | 0.829 | 0.918 | 82.719 | 3.776 | 3.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 481 | ASP | -1 | -0.877 | -0.936 | 84.598 | -3.623 | -3.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 482 | ASN | 0 | 0.003 | -0.001 | 80.069 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 483 | LEU | 0 | 0.002 | 0.004 | 78.084 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 484 | LEU | 0 | -0.019 | 0.001 | 71.395 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 485 | VAL | 0 | 0.015 | -0.002 | 72.426 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 486 | ILE | 0 | -0.007 | 0.000 | 67.154 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 487 | VAL | 0 | -0.010 | -0.009 | 66.523 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 488 | HIS | 1 | 0.815 | 0.874 | 62.963 | 4.758 | 4.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 489 | GLU | -1 | -0.785 | -0.874 | 57.411 | -5.339 | -5.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 490 | SER | 0 | 0.038 | 0.025 | 58.710 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 491 | PRO | 0 | -0.021 | -0.005 | 58.635 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 492 | ARG | 1 | 0.845 | 0.906 | 51.918 | 5.759 | 5.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 493 | VAL | 0 | 0.016 | -0.001 | 53.158 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 494 | LEU | 0 | -0.039 | -0.014 | 49.415 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 495 | GLY | 0 | 0.019 | 0.004 | 49.313 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 496 | ASN | 0 | -0.019 | -0.019 | 46.743 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 497 | GLY | 0 | 0.065 | 0.014 | 45.740 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 498 | THR | 0 | -0.018 | 0.010 | 42.291 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 499 | SER | 0 | 0.032 | 0.008 | 38.585 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 500 | GLU | -1 | -0.810 | -0.900 | 37.289 | -8.326 | -8.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 501 | THR | 0 | -0.034 | -0.020 | 39.735 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 502 | ASN | 0 | -0.005 | -0.002 | 42.597 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 503 | VAL | 0 | -0.022 | -0.005 | 44.995 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 504 | LEU | 0 | -0.020 | -0.001 | 47.177 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 505 | ASN | 0 | -0.014 | -0.026 | 49.015 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 506 | LEU | 0 | 0.005 | -0.012 | 50.673 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 507 | ASN | 0 | -0.074 | -0.026 | 52.877 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 508 | ASP | -1 | -0.837 | -0.908 | 49.245 | -6.102 | -6.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 509 | SER | 0 | -0.034 | -0.010 | 51.259 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 510 | LEU | 0 | -0.016 | 0.004 | 52.477 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 511 | LEU | 0 | -0.002 | 0.006 | 54.727 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 512 | VAL | 0 | -0.011 | -0.012 | 54.570 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 513 | ASP | -1 | -0.790 | -0.900 | 57.662 | -4.935 | -4.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 514 | PRO | 0 | 0.013 | 0.019 | 59.254 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 515 | VAL | 0 | 0.026 | 0.008 | 62.082 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 516 | SER | 0 | -0.034 | -0.028 | 64.306 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 517 | LEU | 0 | 0.029 | 0.022 | 62.828 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 518 | TYR | 0 | -0.054 | -0.062 | 64.099 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 519 | VAL | 0 | -0.007 | 0.001 | 69.104 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 520 | GLU | -1 | -0.799 | -0.884 | 70.248 | -4.236 | -4.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 521 | TRP | 0 | -0.035 | -0.019 | 71.312 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 522 | ALA | 0 | 0.020 | -0.001 | 73.073 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 523 | MET | 0 | -0.070 | -0.016 | 75.140 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 524 | GLN | 0 | -0.022 | -0.026 | 74.727 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 525 | GLN | 0 | -0.070 | -0.024 | 76.418 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 526 | ASP | -1 | -0.861 | -0.908 | 79.090 | -3.712 | -3.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 527 | TRP | 0 | -0.005 | -0.007 | 75.563 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 528 | GLY | 0 | -0.007 | 0.000 | 79.776 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 529 | LEU | 0 | -0.031 | -0.023 | 72.482 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 530 | ILE | 0 | -0.001 | -0.006 | 73.765 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 531 | ASP | -1 | -0.772 | -0.859 | 68.588 | -4.652 | -4.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 532 | ILE | 0 | 0.009 | -0.005 | 68.252 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 533 | ASN | 0 | 0.002 | -0.005 | 62.472 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 534 | ILE | 0 | -0.016 | -0.019 | 61.718 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 535 | PRO | 0 | 0.001 | 0.008 | 62.696 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 536 | GLU | -1 | -0.891 | -0.930 | 57.019 | -5.500 | -5.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 537 | VAL | 0 | -0.006 | -0.018 | 57.815 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 538 | VAL | 0 | -0.023 | -0.009 | 55.020 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 539 | THR | 0 | -0.122 | -0.073 | 54.024 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 540 | ASP | -1 | -0.795 | -0.883 | 55.593 | -5.277 | -5.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 541 | GLY | 0 | 0.006 | -0.010 | 55.840 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 542 | GLU | -1 | -0.830 | -0.932 | 53.231 | -5.529 | -5.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 543 | ASN | 0 | -0.116 | -0.075 | 55.760 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 544 | ALA | 0 | -0.041 | 0.004 | 57.661 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 545 | PRO | 0 | -0.046 | -0.050 | 59.440 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 546 | VAL | 0 | 0.004 | -0.003 | 62.884 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 547 | ASP | -1 | -0.806 | -0.875 | 59.847 | -5.159 | -5.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 548 | ILE | 0 | 0.105 | 0.052 | 58.093 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 549 | LEU | 0 | -0.011 | -0.002 | 60.388 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 550 | SER | 0 | -0.105 | -0.078 | 63.689 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 551 | GLU | -1 | -0.790 | -0.877 | 65.139 | -4.703 | -4.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 552 | VAL | 0 | -0.004 | -0.001 | 63.394 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 553 | LYS | 1 | 0.884 | 0.951 | 66.435 | 4.736 | 4.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 554 | GLU | -1 | -0.940 | -0.960 | 69.312 | -4.305 | -4.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 555 | LEU | 0 | -0.001 | 0.006 | 68.442 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 556 | CYS | 0 | -0.053 | -0.030 | 69.230 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 557 | LEU | 0 | -0.030 | -0.013 | 72.205 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 558 | TYR | 0 | 0.014 | 0.017 | 74.857 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 559 | VAL | 0 | 0.041 | 0.012 | 73.824 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 560 | TRP | 0 | -0.022 | -0.025 | 76.479 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 561 | ASP | -1 | -0.775 | -0.861 | 78.225 | -3.931 | -3.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 562 | ASN | 0 | -0.076 | -0.036 | 79.319 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 563 | TYR | 0 | -0.046 | -0.044 | 78.344 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 564 | VAL | 0 | -0.004 | -0.001 | 77.133 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 565 | GLU | -1 | -0.853 | -0.896 | 80.562 | -3.736 | -3.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 566 | LEU | 0 | -0.007 | -0.004 | 83.278 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 567 | SER | 0 | -0.056 | -0.015 | 83.027 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 568 | ILE | 0 | 0.001 | -0.011 | 85.159 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 569 | SER | 0 | -0.045 | 0.000 | 82.506 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 570 | LYS | 1 | 0.956 | 0.964 | 84.600 | 3.553 | 3.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 571 | ASN | 0 | -0.036 | -0.026 | 80.734 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 572 | ILE | 0 | 0.031 | 0.024 | 76.826 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 573 | PHE | 0 | 0.023 | -0.005 | 73.890 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 574 | PHE | 0 | 0.039 | 0.010 | 70.793 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 575 | ILE | 0 | -0.025 | -0.012 | 66.340 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 576 | GLY | 0 | 0.051 | 0.026 | 65.736 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 577 | GLY | 0 | -0.028 | -0.032 | 61.825 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 578 | GLY | 0 | 0.035 | 0.033 | 58.725 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 579 | LYS | 1 | 0.804 | 0.872 | 55.442 | 5.612 | 5.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 580 | ALA | 0 | 0.005 | 0.011 | 61.008 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 581 | VAL | 0 | 0.009 | 0.011 | 61.189 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 582 | HIS | 0 | -0.046 | -0.033 | 59.522 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 583 | GLY | 0 | 0.025 | 0.010 | 64.961 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 584 | LEU | 0 | 0.009 | 0.011 | 67.279 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 585 | VAL | 0 | -0.028 | -0.016 | 66.234 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 586 | ASN | 0 | -0.029 | -0.006 | 69.142 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 587 | LEU | 0 | 0.044 | 0.041 | 70.767 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 588 | ALA | 0 | 0.017 | -0.004 | 72.340 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 589 | SER | 0 | -0.108 | -0.072 | 71.778 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 590 | SER | 0 | -0.044 | -0.026 | 74.051 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 591 | ARG | 1 | 0.778 | 0.853 | 76.667 | 4.057 | 4.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 592 | ASN | 0 | -0.025 | 0.006 | 78.986 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 593 | VAL | 0 | 0.031 | 0.005 | 76.222 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 594 | SER | 0 | -0.041 | -0.035 | 79.494 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 595 | ASP | -1 | -0.850 | -0.913 | 80.881 | -3.719 | -3.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 596 | ARG | 1 | 0.769 | 0.853 | 82.295 | 3.751 | 3.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 597 | VAL | 0 | -0.007 | 0.014 | 75.461 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 598 | LYS | 1 | 0.865 | 0.951 | 77.618 | 3.845 | 3.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 599 | CYS | 0 | -0.050 | -0.026 | 71.697 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 600 | MET | 0 | -0.020 | 0.001 | 70.508 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 601 | VAL | 0 | 0.027 | 0.010 | 65.735 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 602 | ASN | 0 | -0.012 | -0.014 | 63.686 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 603 | PHE | 0 | 0.045 | 0.014 | 60.346 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 604 | LEU | 0 | 0.034 | 0.008 | 58.236 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 605 | GLY | 0 | 0.046 | 0.012 | 55.523 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 606 | THR | 0 | -0.006 | -0.017 | 50.433 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 607 | GLU | -1 | -0.772 | -0.850 | 53.180 | -5.491 | -5.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 608 | PRO | 0 | -0.014 | 0.001 | 53.904 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 609 | LEU | 0 | -0.021 | 0.001 | 56.142 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 610 | VAL | 0 | -0.029 | -0.009 | 59.221 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 611 | GLY | 0 | 0.005 | -0.018 | 62.289 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 612 | LEU | 0 | -0.025 | 0.005 | 65.955 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 613 | LYS | 1 | 0.903 | 0.950 | 63.613 | 4.800 | 4.800 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 614 | THR | 0 | 0.072 | 0.028 | 69.951 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 615 | ALA | 0 | -0.002 | -0.003 | 73.317 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 616 | SER | 0 | 0.026 | 0.028 | 75.836 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 617 | GLU | -1 | -0.942 | -0.983 | 75.087 | -4.135 | -4.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 618 | GLU | -1 | -0.785 | -0.876 | 75.234 | -4.127 | -4.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 619 | ASP | -1 | -0.864 | -0.918 | 77.103 | -3.894 | -3.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 620 | LEU | 0 | 0.037 | 0.025 | 75.211 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 621 | PRO | 0 | -0.032 | -0.025 | 72.492 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 622 | THR | 0 | -0.040 | -0.040 | 73.190 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 623 | TRP | 0 | 0.023 | 0.020 | 74.720 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 624 | TYR | 0 | 0.061 | 0.035 | 66.965 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 625 | TYR | 0 | -0.034 | -0.002 | 68.059 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 626 | ARG | 1 | 0.903 | 0.946 | 71.747 | 4.030 | 4.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 627 | HIS | 0 | -0.024 | 0.016 | 73.950 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 628 | SER | 0 | 0.004 | -0.018 | 68.767 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 629 | LEU | 0 | -0.024 | -0.011 | 66.548 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 630 | VAL | 0 | 0.001 | 0.006 | 62.181 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 631 | PHE | 0 | 0.031 | 0.009 | 60.044 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 632 | VAL | 0 | -0.013 | -0.017 | 56.056 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 633 | SER | 0 | 0.081 | 0.049 | 51.209 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 634 | SER | 0 | 0.043 | 0.018 | 50.318 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 635 | SER | 0 | 0.002 | 0.001 | 48.088 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 636 | ASN | 0 | -0.011 | -0.015 | 49.801 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 637 | GLU | -1 | -0.784 | -0.898 | 50.111 | -6.082 | -6.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 638 | CYS | 0 | -0.033 | -0.008 | 52.228 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 639 | TRP | 0 | -0.031 | -0.035 | 51.559 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 640 | LYS | 1 | 0.842 | 0.919 | 47.988 | 6.202 | 6.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 641 | LYS | 1 | 0.895 | 0.937 | 51.342 | 5.829 | 5.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 642 | ALA | 0 | 0.059 | 0.067 | 54.732 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 643 | LYS | 1 | 0.937 | 0.961 | 56.861 | 5.095 | 5.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 644 | ARG | 1 | 0.898 | 0.939 | 59.287 | 5.056 | 5.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 645 | ALA | 0 | 0.093 | 0.050 | 62.517 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 646 | LYS | 1 | 0.914 | 0.955 | 64.503 | 4.697 | 4.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 647 | ARG | 1 | 0.835 | 0.893 | 66.995 | 4.139 | 4.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 648 | ARG | 1 | 0.929 | 0.969 | 67.588 | 4.398 | 4.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 649 | TYR | 0 | -0.021 | -0.007 | 62.685 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 650 | GLY | 0 | 0.076 | 0.047 | 65.509 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 651 | ARG | 1 | 0.840 | 0.915 | 66.831 | 4.394 | 4.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 652 | LEU | 0 | -0.026 | -0.009 | 60.895 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 653 | MET | 0 | -0.008 | 0.005 | 62.459 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 654 | GLN | 0 | 0.001 | 0.000 | 57.640 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 655 | SER | 0 | -0.016 | -0.013 | 55.964 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 656 | GLU | -1 | -0.912 | -0.962 | 53.162 | -5.604 | -5.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 657 | HIS | 0 | -0.031 | 0.000 | 51.967 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 658 | THR | 0 | -0.018 | -0.034 | 48.545 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 659 | GLU | -1 | -0.832 | -0.903 | 49.833 | -6.027 | -6.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 660 | THR | 0 | 0.003 | -0.008 | 53.526 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 661 | SER | 0 | 0.028 | 0.012 | 55.189 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 662 | ASP | -1 | -0.744 | -0.843 | 52.718 | -5.742 | -5.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 663 | MET | 0 | -0.120 | -0.032 | 55.815 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 664 | MET | 0 | -0.025 | 0.001 | 58.495 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 665 | GLU | -1 | -0.890 | -0.940 | 58.023 | -5.262 | -5.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 666 | GLN | 0 | -0.038 | -0.012 | 56.616 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 667 | HIS | 0 | -0.028 | -0.019 | 58.582 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 668 | TYR | 0 | 0.013 | 0.025 | 62.704 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 669 | ARG | 1 | 0.974 | 0.988 | 65.143 | 4.778 | 4.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 670 | ALA | 0 | 0.012 | 0.003 | 65.526 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 618 | A | 671 | VAL | 0 | 0.014 | 0.003 | 65.890 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 619 | A | 672 | THR | 0 | -0.016 | -0.010 | 68.491 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 620 | A | 673 | GLN | 0 | -0.005 | -0.004 | 70.794 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 621 | A | 674 | TYR | 0 | -0.008 | 0.002 | 70.757 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 622 | A | 675 | LEU | 0 | -0.015 | -0.026 | 71.250 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 623 | A | 676 | LEU | 0 | 0.014 | 0.020 | 74.377 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 624 | A | 677 | HIS | 0 | -0.051 | -0.039 | 75.322 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 625 | A | 678 | LEU | 0 | -0.085 | -0.035 | 74.610 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 626 | A | 679 | LEU | 0 | -0.083 | -0.036 | 78.511 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 627 | A | 680 | GLN | -1 | -0.984 | -0.964 | 81.292 | -3.710 | -3.710 | 0.000 | 0.000 | 0.000 | 0.000 |