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: Z9J2N
Calculation Name: 1QSA-A-Xray549
Preferred Name:
Target Type:
Ligand Name: sulfate ion | acetate ion | glycerol
Ligand 3-letter code: SO4 | ACT | GOL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1QSA
Chain ID: A
UniProt ID: P0AGC3
Base Structure: X-ray
Registration Date: 2025-10-11
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 | 617 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -13310762.645241 |
|---|---|
| FMO2-HF: Nuclear repulsion | 13062197.000333 |
| FMO2-HF: Total energy | -248565.644908 |
| FMO2-MP2: Total energy | -249287.861009 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:ASP)
Summations of interaction energy for
fragment #1(A:1:ASP)
| 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. |
| -140.617 | -142.666 | 45.982 | -22.911 | -21.02 | 0.077 |
Interaction energy analysis for fragmet #1(A:1:ASP)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 3 | LEU | 0 | 0.028 | 0.011 | 3.545 | 13.162 | 15.289 | 0.051 | -0.873 | -1.304 | 0.001 |
| 5 | A | 5 | GLU | -1 | -0.778 | -0.878 | 2.311 | -56.481 | -49.383 | 8.453 | -8.434 | -7.116 | -0.082 |
| 6 | A | 6 | GLN | 0 | -0.042 | -0.035 | 1.850 | -23.712 | -24.438 | 10.392 | -4.389 | -5.276 | 0.052 |
| 7 | A | 7 | ARG | 1 | 0.818 | 0.877 | 4.483 | -9.002 | -8.904 | 0.001 | -0.053 | -0.047 | 0.000 |
| 9 | A | 9 | ARG | 1 | 0.842 | 0.885 | 1.711 | -71.046 | -81.955 | 27.087 | -9.156 | -7.022 | 0.106 |
| 32 | A | 32 | LEU | 0 | -0.007 | -0.014 | 4.669 | 9.244 | 9.453 | -0.001 | -0.004 | -0.204 | 0.000 |
| 34 | A | 34 | ASP | -1 | -0.892 | -0.932 | 4.705 | 11.342 | 11.396 | -0.001 | -0.002 | -0.051 | 0.000 |
| 4 | A | 4 | ASP | -1 | -0.914 | -0.951 | 6.201 | 3.010 | 3.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | SER | 0 | 0.001 | 0.003 | 7.072 | -1.769 | -1.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | TYR | 0 | -0.004 | -0.003 | 7.719 | -2.246 | -2.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ALA | 0 | -0.014 | -0.014 | 9.913 | -1.271 | -1.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLN | 0 | 0.014 | 0.001 | 9.743 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ILE | 0 | 0.017 | 0.015 | 11.252 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | LYS | 1 | 0.902 | 0.959 | 13.059 | -4.580 | -4.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLN | 0 | 0.011 | 0.014 | 15.554 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | ALA | 0 | 0.014 | 0.013 | 15.831 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | TRP | 0 | -0.026 | -0.046 | 14.940 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ASP | -1 | -0.877 | -0.923 | 19.004 | 2.241 | 2.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ASN | 0 | -0.069 | -0.027 | 20.836 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | ARG | 1 | 0.815 | 0.889 | 22.150 | -2.108 | -2.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | GLN | 0 | 0.038 | 0.028 | 19.335 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | MET | 0 | 0.007 | -0.006 | 18.751 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ASP | -1 | -0.820 | -0.902 | 18.476 | 2.012 | 2.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | VAL | 0 | -0.026 | -0.013 | 14.364 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | VAL | 0 | -0.013 | -0.015 | 14.238 | 0.696 | 0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLU | -1 | -0.931 | -0.978 | 13.978 | 2.880 | 2.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | GLN | 0 | -0.040 | -0.013 | 12.820 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | MET | 0 | -0.034 | -0.017 | 9.048 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | MET | 0 | -0.012 | 0.004 | 9.121 | 2.337 | 2.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | PRO | 0 | -0.049 | -0.029 | 9.814 | 1.241 | 1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | GLY | 0 | 0.033 | 0.025 | 6.295 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | LYS | 1 | 0.928 | 0.971 | 6.443 | -6.235 | -6.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | TYR | 0 | -0.037 | -0.030 | 6.036 | -1.566 | -1.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | PRO | 0 | -0.001 | -0.016 | 7.273 | -2.076 | -2.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | LEU | 0 | -0.072 | -0.028 | 10.804 | -1.099 | -1.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | TYR | 0 | 0.045 | 0.034 | 9.553 | -0.770 | -0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | PRO | 0 | 0.054 | 0.023 | 11.548 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | TYR | 0 | -0.093 | -0.088 | 14.950 | -0.716 | -0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | LEU | 0 | -0.014 | 0.001 | 11.217 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | GLU | -1 | -0.867 | -0.934 | 14.415 | 3.719 | 3.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | TYR | 0 | 0.010 | 0.001 | 16.816 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ARG | 1 | 0.816 | 0.910 | 18.274 | -3.015 | -3.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLN | 0 | 0.035 | 0.012 | 16.949 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ILE | 0 | -0.040 | -0.017 | 19.838 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | THR | 0 | -0.133 | -0.102 | 22.493 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | ASP | -1 | -0.785 | -0.861 | 22.404 | 2.074 | 2.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | ASP | -1 | -0.833 | -0.901 | 24.708 | 1.323 | 1.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | LEU | 0 | -0.046 | -0.022 | 26.600 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | MET | 0 | -0.039 | -0.033 | 28.363 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ASN | 0 | -0.027 | -0.015 | 29.290 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | GLN | 0 | -0.006 | 0.018 | 23.881 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | PRO | 0 | 0.048 | 0.030 | 27.178 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ALA | 0 | 0.063 | 0.006 | 28.353 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | VAL | 0 | 0.003 | 0.022 | 26.879 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | THR | 0 | 0.044 | 0.025 | 22.670 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | VAL | 0 | 0.034 | 0.021 | 23.789 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | THR | 0 | -0.034 | -0.031 | 25.615 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ASN | 0 | 0.021 | 0.009 | 22.798 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | PHE | 0 | 0.027 | 0.017 | 17.780 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | VAL | 0 | -0.021 | -0.020 | 21.425 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ARG | 1 | 0.807 | 0.888 | 24.066 | -1.404 | -1.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ALA | 0 | 0.017 | 0.023 | 18.968 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | ASN | 0 | -0.045 | -0.014 | 17.693 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | PRO | 0 | 0.052 | 0.027 | 20.606 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | THR | 0 | -0.040 | -0.023 | 21.342 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | LEU | 0 | 0.013 | 0.027 | 17.616 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | PRO | 0 | -0.008 | -0.005 | 21.157 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | PRO | 0 | 0.028 | 0.015 | 20.881 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | ALA | 0 | 0.076 | 0.043 | 21.609 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | ARG | 1 | 0.901 | 0.950 | 23.593 | -1.579 | -1.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | THR | 0 | -0.095 | -0.049 | 26.320 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | LEU | 0 | 0.013 | 0.009 | 24.010 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | GLN | 0 | 0.053 | 0.037 | 27.542 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | SER | 0 | -0.013 | -0.013 | 30.163 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ARG | 1 | 0.917 | 0.959 | 26.001 | -1.662 | -1.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | PHE | 0 | 0.019 | 0.003 | 29.263 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | VAL | 0 | 0.031 | 0.029 | 31.355 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ASN | 0 | 0.021 | 0.004 | 34.610 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | GLU | -1 | -0.731 | -0.800 | 31.608 | 1.029 | 1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | LEU | 0 | -0.021 | -0.015 | 33.403 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ALA | 0 | -0.020 | -0.016 | 36.192 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ARG | 1 | 0.798 | 0.872 | 34.830 | -0.986 | -0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ARG | 1 | 0.761 | 0.862 | 31.071 | -1.120 | -1.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | GLU | -1 | -0.918 | -0.945 | 38.976 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ASP | -1 | -0.834 | -0.904 | 37.159 | 0.788 | 0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | TRP | 0 | -0.005 | -0.025 | 39.422 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | ARG | 1 | 0.976 | 0.987 | 39.569 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | GLY | 0 | 0.004 | -0.001 | 37.103 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | LEU | 0 | -0.047 | -0.027 | 36.229 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | LEU | 0 | -0.001 | -0.009 | 36.962 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | ALA | 0 | -0.027 | 0.000 | 36.438 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | PHE | 0 | -0.056 | -0.021 | 28.783 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | SER | 0 | -0.052 | -0.039 | 33.022 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | PRO | 0 | 0.053 | 0.052 | 35.447 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | GLU | -1 | -0.889 | -0.929 | 36.853 | 0.677 | 0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LYS | 1 | 0.858 | 0.925 | 38.002 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | PRO | 0 | -0.001 | 0.017 | 35.701 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | GLY | 0 | 0.004 | -0.005 | 34.664 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | THR | 0 | -0.003 | -0.013 | 34.202 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | THR | 0 | 0.047 | 0.012 | 36.946 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | GLU | -1 | -0.905 | -0.959 | 37.748 | 0.862 | 0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ALA | 0 | 0.037 | 0.023 | 36.078 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | GLN | 0 | -0.036 | -0.024 | 38.186 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | CYS | 0 | -0.033 | -0.022 | 41.210 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | ASN | 0 | 0.024 | -0.003 | 38.907 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | TYR | 0 | -0.037 | -0.034 | 39.541 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | TYR | 0 | 0.040 | 0.014 | 41.651 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | TYR | 0 | 0.029 | 0.009 | 44.761 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ALA | 0 | 0.030 | 0.026 | 42.067 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | LYS | 1 | 0.816 | 0.914 | 43.151 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | TRP | 0 | -0.009 | -0.005 | 46.325 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ASN | 0 | -0.021 | -0.026 | 46.232 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | THR | 0 | -0.060 | -0.032 | 44.311 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | GLY | 0 | 0.029 | 0.021 | 47.703 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | GLN | 0 | -0.045 | -0.016 | 47.044 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | SER | 0 | 0.005 | -0.025 | 50.070 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | GLU | -1 | -0.934 | -0.959 | 52.538 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | GLU | -1 | -0.774 | -0.875 | 45.482 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ALA | 0 | 0.001 | -0.002 | 48.499 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | TRP | 0 | 0.005 | -0.006 | 49.522 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | GLN | 0 | -0.021 | 0.001 | 50.566 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | GLY | 0 | 0.048 | 0.017 | 47.554 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | ALA | 0 | -0.023 | -0.017 | 48.326 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | LYS | 1 | 0.954 | 0.975 | 50.161 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | GLU | -1 | -0.863 | -0.924 | 45.900 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | LEU | 0 | -0.027 | -0.021 | 43.973 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | TRP | 0 | -0.010 | -0.008 | 48.048 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | LEU | 0 | -0.018 | 0.004 | 51.521 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | THR | 0 | -0.004 | -0.014 | 48.340 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | GLY | 0 | 0.050 | 0.042 | 51.722 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | LYS | 1 | 0.929 | 0.966 | 43.486 | -0.641 | -0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | SER | 0 | 0.043 | 0.022 | 48.216 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | GLN | 0 | -0.033 | -0.025 | 45.626 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | PRO | 0 | 0.016 | -0.005 | 41.646 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | ASN | 0 | 0.026 | 0.012 | 43.830 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | ALA | 0 | 0.005 | 0.013 | 41.869 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | ASP | -1 | -0.839 | -0.893 | 46.819 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | LYS | 1 | 0.844 | 0.910 | 43.391 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | LEU | 0 | -0.006 | 0.003 | 46.624 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | PHE | 0 | -0.010 | -0.025 | 49.072 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | SER | 0 | -0.014 | 0.011 | 52.529 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | VAL | 0 | 0.015 | 0.009 | 51.343 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | TRP | 0 | 0.024 | 0.014 | 53.097 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | ARG | 1 | 0.841 | 0.919 | 54.934 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | ALA | 0 | 0.012 | 0.006 | 57.425 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | SER | 0 | -0.062 | -0.034 | 56.826 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | GLY | 0 | 0.006 | -0.004 | 58.954 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | LYS | 1 | 0.889 | 0.949 | 57.549 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | GLN | 0 | -0.031 | -0.003 | 56.135 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | ASP | -1 | -0.836 | -0.917 | 58.985 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | PRO | 0 | 0.079 | 0.034 | 60.858 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | LEU | 0 | -0.003 | -0.001 | 63.223 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | ALA | 0 | 0.013 | 0.000 | 57.571 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | TYR | 0 | -0.058 | -0.034 | 58.263 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | LEU | 0 | 0.000 | 0.002 | 59.797 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | GLU | -1 | -0.763 | -0.848 | 57.623 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | ARG | 1 | 0.841 | 0.935 | 50.398 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | ILE | 0 | 0.013 | 0.006 | 57.124 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | ARG | 1 | 0.821 | 0.856 | 59.072 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | LEU | 0 | -0.035 | -0.017 | 54.388 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | ALA | 0 | -0.003 | -0.005 | 55.143 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | MET | 0 | -0.015 | -0.011 | 56.188 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | LYS | 1 | 0.922 | 0.963 | 57.688 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | ALA | 0 | -0.044 | -0.006 | 52.703 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | GLY | 0 | 0.001 | 0.007 | 53.866 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | ASN | 0 | -0.066 | -0.037 | 51.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | THR | 0 | 0.056 | 0.012 | 55.035 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | GLY | 0 | 0.035 | 0.033 | 55.451 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | LEU | 0 | -0.017 | -0.004 | 52.314 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | VAL | 0 | -0.021 | -0.007 | 55.525 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | THR | 0 | 0.013 | -0.009 | 59.137 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | VAL | 0 | -0.029 | -0.011 | 55.090 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | LEU | 0 | -0.020 | -0.007 | 55.917 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | ALA | 0 | 0.024 | 0.013 | 59.217 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | GLY | 0 | 0.001 | -0.002 | 61.897 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | GLN | 0 | -0.029 | -0.005 | 56.693 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | MET | 0 | -0.004 | 0.034 | 61.962 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | PRO | 0 | -0.027 | -0.011 | 62.677 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | ALA | 0 | 0.033 | 0.011 | 65.487 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | ASP | -1 | -0.894 | -0.947 | 67.637 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | TYR | 0 | 0.020 | -0.026 | 64.795 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | GLN | 0 | 0.033 | 0.020 | 68.188 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | THR | 0 | -0.017 | -0.019 | 69.897 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | ILE | 0 | 0.000 | 0.000 | 68.628 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | ALA | 0 | 0.007 | 0.017 | 66.765 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | SER | 0 | 0.037 | 0.014 | 67.230 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | ALA | 0 | 0.037 | 0.032 | 69.244 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | ILE | 0 | 0.002 | -0.012 | 63.923 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | ILE | 0 | 0.009 | 0.003 | 63.880 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | SER | 0 | -0.032 | -0.029 | 65.316 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | LEU | 0 | -0.046 | -0.012 | 65.896 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | ALA | 0 | -0.025 | -0.014 | 61.350 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | ASN | 0 | -0.024 | -0.007 | 62.196 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | ASN | 0 | 0.027 | 0.007 | 64.108 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | PRO | 0 | 0.058 | 0.052 | 64.204 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | ASN | 0 | -0.021 | -0.042 | 66.693 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | THR | 0 | -0.045 | -0.018 | 69.030 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | VAL | 0 | 0.017 | 0.010 | 69.297 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | LEU | 0 | 0.013 | 0.006 | 71.090 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | THR | 0 | 0.007 | 0.000 | 74.365 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | PHE | 0 | -0.027 | 0.005 | 68.185 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | ALA | 0 | -0.020 | -0.009 | 72.911 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | ARG | 1 | 0.949 | 0.978 | 74.462 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | THR | 0 | -0.057 | -0.033 | 75.525 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | THR | 0 | -0.064 | -0.030 | 71.458 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | GLY | 0 | 0.052 | 0.029 | 74.635 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | ALA | 0 | 0.010 | 0.019 | 73.466 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | THR | 0 | -0.001 | -0.001 | 70.658 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | ASP | -1 | -0.845 | -0.922 | 66.117 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | PHE | 0 | 0.041 | 0.014 | 63.130 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | THR | 0 | 0.003 | -0.018 | 66.683 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | ARG | 1 | 0.900 | 0.965 | 69.218 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | GLN | 0 | 0.033 | 0.010 | 62.927 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | MET | 0 | -0.046 | -0.011 | 62.797 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | ALA | 0 | 0.003 | 0.002 | 65.382 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | ALA | 0 | 0.046 | 0.029 | 65.706 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | VAL | 0 | 0.002 | -0.001 | 60.411 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | ALA | 0 | 0.003 | 0.012 | 63.551 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | PHE | 0 | 0.034 | 0.005 | 65.595 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | ALA | 0 | 0.014 | 0.001 | 63.238 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | SER | 0 | -0.078 | -0.049 | 62.400 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | VAL | 0 | -0.040 | -0.009 | 63.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | ALA | 0 | 0.060 | 0.022 | 66.548 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | ARG | 1 | 0.848 | 0.925 | 57.233 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | GLN | 0 | -0.053 | -0.017 | 63.890 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | ASP | -1 | -0.806 | -0.904 | 66.288 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | ALA | 0 | 0.029 | 0.004 | 68.883 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | GLU | -1 | -0.749 | -0.829 | 70.388 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | ASN | 0 | 0.000 | -0.006 | 72.134 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | ALA | 0 | -0.026 | -0.007 | 70.397 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | ARG | 1 | 0.742 | 0.820 | 72.475 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | LEU | 0 | -0.019 | -0.004 | 74.796 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | MET | 0 | -0.018 | 0.007 | 72.779 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | ILE | 0 | -0.004 | 0.008 | 72.844 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | PRO | 0 | 0.021 | 0.003 | 75.990 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | SER | 0 | -0.003 | -0.006 | 78.936 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | LEU | 0 | -0.007 | -0.005 | 71.469 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | ALA | 0 | 0.013 | -0.003 | 76.190 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | GLN | 0 | -0.017 | -0.001 | 77.146 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | ALA | 0 | -0.009 | 0.004 | 77.261 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | GLN | 0 | 0.019 | -0.015 | 71.068 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | GLN | 0 | -0.034 | -0.018 | 76.061 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | LEU | 0 | -0.035 | 0.001 | 72.545 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | ASN | 0 | 0.055 | 0.027 | 72.280 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | GLU | -1 | -0.863 | -0.955 | 74.694 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | ASP | -1 | -0.898 | -0.932 | 70.052 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | GLN | 0 | 0.013 | -0.002 | 69.888 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | ILE | 0 | -0.010 | -0.010 | 71.245 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | GLN | 0 | -0.034 | -0.019 | 70.453 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | GLU | -1 | -0.928 | -0.959 | 64.841 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | LEU | 0 | -0.016 | -0.015 | 68.171 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | ARG | 1 | 0.898 | 0.937 | 70.411 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | ASP | -1 | -0.796 | -0.881 | 66.414 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | ILE | 0 | -0.055 | -0.019 | 64.905 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | VAL | 0 | 0.011 | -0.001 | 66.732 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | ALA | 0 | 0.003 | 0.000 | 69.074 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | TRP | 0 | -0.007 | -0.026 | 60.121 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | ARG | 1 | 0.842 | 0.932 | 61.109 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | LEU | 0 | 0.018 | 0.032 | 66.653 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | MET | 0 | -0.045 | -0.027 | 65.170 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | GLY | 0 | -0.025 | -0.001 | 66.248 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | ASN | 0 | -0.072 | -0.055 | 67.043 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | ASP | -1 | -0.873 | -0.940 | 69.003 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | VAL | 0 | -0.067 | -0.016 | 70.446 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | THR | 0 | 0.048 | 0.008 | 73.177 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | ASP | -1 | -0.859 | -0.941 | 76.811 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | GLU | -1 | -0.891 | -0.931 | 79.103 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | GLN | 0 | 0.013 | 0.003 | 74.551 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | ALA | 0 | 0.010 | 0.006 | 74.260 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | LYS | 1 | 0.973 | 0.983 | 75.320 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | TRP | 0 | 0.000 | -0.002 | 72.721 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | ARG | 1 | 0.876 | 0.913 | 69.731 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | ASP | -1 | -0.769 | -0.846 | 72.825 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | ASP | -1 | -0.839 | -0.902 | 74.515 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | ALA | 0 | 0.002 | 0.005 | 72.387 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | ILE | 0 | -0.003 | -0.018 | 68.474 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | MET | 0 | -0.071 | -0.032 | 71.423 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | ARG | 1 | 0.842 | 0.907 | 74.189 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | SER | 0 | -0.006 | -0.004 | 68.215 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | GLN | 0 | 0.016 | 0.011 | 67.574 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | SER | 0 | -0.016 | 0.007 | 63.129 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | THR | 0 | 0.066 | 0.017 | 61.304 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | SER | 0 | -0.042 | -0.020 | 59.553 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | LEU | 0 | -0.008 | 0.011 | 61.233 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | ILE | 0 | 0.063 | 0.030 | 64.425 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | GLU | -1 | -0.797 | -0.872 | 59.448 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | ARG | 1 | 0.859 | 0.937 | 61.240 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | ARG | 1 | 0.849 | 0.911 | 63.351 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | VAL | 0 | 0.012 | 0.006 | 64.417 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | ARG | 1 | 0.813 | 0.896 | 57.756 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | MET | 0 | -0.040 | -0.003 | 63.667 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | ALA | 0 | -0.018 | 0.016 | 66.552 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | LEU | 0 | 0.009 | 0.001 | 62.591 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | GLY | 0 | 0.022 | 0.003 | 64.468 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | THR | 0 | -0.095 | -0.075 | 65.180 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | GLY | 0 | 0.027 | 0.023 | 68.542 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | ASP | -1 | -0.863 | -0.916 | 70.135 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | ARG | 1 | 0.843 | 0.872 | 68.534 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | ARG | 1 | 0.951 | 0.979 | 72.980 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | GLY | 0 | 0.034 | 0.025 | 72.474 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | LEU | 0 | -0.014 | -0.007 | 66.443 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | ASN | 0 | 0.010 | 0.000 | 69.896 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | THR | 0 | -0.059 | -0.040 | 72.394 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | TRP | 0 | -0.016 | -0.025 | 68.794 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | LEU | 0 | 0.048 | 0.023 | 65.045 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | ALA | 0 | -0.032 | -0.012 | 68.357 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | ARG | 1 | 0.868 | 0.921 | 70.333 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | LEU | 0 | -0.015 | 0.019 | 63.849 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | PRO | 0 | 0.029 | 0.017 | 63.931 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | MET | 0 | 0.012 | 0.000 | 64.390 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | GLU | -1 | -0.823 | -0.930 | 60.428 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | ALA | 0 | -0.056 | -0.028 | 60.089 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | LYS | 1 | 0.805 | 0.903 | 60.967 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | GLU | -1 | -0.868 | -0.921 | 58.820 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | LYS | 1 | 0.772 | 0.867 | 56.533 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | ASP | -1 | -0.805 | -0.909 | 54.086 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | GLU | -1 | -0.909 | -0.957 | 56.258 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | TRP | 0 | -0.066 | -0.065 | 59.070 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | ARG | 1 | 0.917 | 0.963 | 57.222 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | TYR | 0 | 0.066 | 0.030 | 60.016 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | TRP | 0 | -0.023 | -0.035 | 60.758 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | GLN | 0 | 0.022 | 0.013 | 64.727 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | ALA | 0 | 0.021 | 0.011 | 64.598 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | ASP | -1 | -0.799 | -0.875 | 65.630 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | LEU | 0 | -0.009 | -0.002 | 67.483 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | LEU | 0 | -0.020 | -0.009 | 68.760 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | LEU | 0 | -0.016 | -0.006 | 66.854 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | GLU | -1 | -0.868 | -0.899 | 71.120 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | ARG | 1 | 0.865 | 0.933 | 73.520 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | GLY | 0 | 0.050 | 0.032 | 74.865 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | ARG | 1 | 0.852 | 0.931 | 73.071 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | GLU | -1 | -0.828 | -0.901 | 70.946 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | ALA | 0 | 0.020 | 0.001 | 69.929 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | GLU | -1 | -0.884 | -0.945 | 69.166 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | ALA | 0 | 0.015 | 0.002 | 67.547 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | LYS | 1 | 0.881 | 0.906 | 65.550 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | GLU | -1 | -0.867 | -0.898 | 64.097 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | ILE | 0 | -0.020 | -0.009 | 62.904 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | LEU | 0 | -0.034 | -0.021 | 61.260 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | HIS | 1 | 0.872 | 0.900 | 59.865 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | GLN | 0 | -0.012 | -0.017 | 58.868 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | LEU | 0 | -0.066 | -0.020 | 57.170 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | MET | 0 | -0.038 | -0.015 | 55.477 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | GLN | 0 | -0.017 | 0.004 | 54.188 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | GLN | 0 | -0.032 | 0.008 | 51.933 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | ARG | 1 | 0.893 | 0.934 | 44.645 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | GLY | 0 | -0.013 | -0.007 | 48.564 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | PHE | 0 | 0.047 | 0.011 | 49.483 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | TYR | 0 | 0.009 | -0.030 | 51.748 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | PRO | 0 | -0.005 | 0.018 | 52.446 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | MET | 0 | -0.014 | 0.016 | 47.632 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | VAL | 0 | -0.032 | -0.019 | 53.914 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | ALA | 0 | -0.020 | -0.010 | 56.976 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | ALA | 0 | 0.040 | 0.017 | 56.262 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | GLN | 0 | -0.015 | -0.020 | 56.266 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | ARG | 1 | 0.794 | 0.872 | 58.935 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | ILE | 0 | -0.052 | -0.032 | 61.539 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | GLY | 0 | -0.019 | 0.008 | 61.977 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | GLU | -1 | -0.836 | -0.891 | 59.493 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | GLU | -1 | -0.875 | -0.932 | 53.229 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | TYR | 0 | -0.036 | -0.051 | 49.249 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | GLU | -1 | -0.928 | -0.955 | 51.512 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | LEU | 0 | -0.037 | -0.021 | 45.230 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | LYS | 1 | 0.889 | 0.941 | 45.809 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | ILE | 0 | -0.048 | -0.027 | 40.876 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | ASP | -1 | -0.858 | -0.913 | 41.302 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | LYS | 1 | 0.990 | 0.978 | 37.838 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | ALA | 0 | 0.020 | 0.016 | 33.108 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | PRO | 0 | -0.056 | -0.033 | 32.875 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | GLN | 0 | 0.036 | 0.018 | 32.757 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | ASN | 0 | -0.003 | 0.015 | 30.087 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | VAL | 0 | 0.027 | 0.002 | 26.181 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | ASP | -1 | -0.877 | -0.930 | 23.894 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | SER | 0 | 0.013 | -0.007 | 24.487 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | ALA | 0 | 0.044 | 0.014 | 22.983 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | LEU | 0 | -0.026 | -0.014 | 22.168 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | THR | 0 | -0.019 | -0.016 | 21.805 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | GLN | 0 | 0.007 | 0.003 | 18.795 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | GLY | 0 | 0.034 | 0.041 | 17.662 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | PRO | 0 | 0.029 | -0.004 | 14.979 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | GLU | -1 | -0.870 | -0.949 | 15.900 | 2.189 | 2.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | MET | 0 | 0.004 | 0.030 | 18.575 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | ALA | 0 | -0.009 | 0.000 | 13.011 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | ARG | 1 | 0.835 | 0.888 | 14.515 | -2.655 | -2.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | VAL | 0 | -0.012 | -0.006 | 15.812 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | ARG | 1 | 0.983 | 0.990 | 12.492 | -2.189 | -2.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | GLU | -1 | -0.746 | -0.815 | 11.053 | 5.198 | 5.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | LEU | 0 | -0.029 | -0.018 | 14.495 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | MET | 0 | -0.020 | -0.004 | 17.594 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | TYR | 0 | -0.015 | 0.004 | 12.358 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | TRP | 0 | -0.039 | -0.029 | 10.792 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | ASN | 0 | -0.055 | -0.012 | 17.115 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | LEU | 0 | -0.008 | -0.011 | 17.689 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 397 | ASP | -1 | -0.772 | -0.902 | 21.404 | 1.544 | 1.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 398 | ASN | 0 | -0.040 | -0.035 | 24.141 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | THR | 0 | -0.004 | 0.002 | 20.342 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | ALA | 0 | 0.052 | 0.030 | 21.164 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | ARG | 1 | 0.966 | 0.973 | 22.235 | -1.126 | -1.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 402 | SER | 0 | -0.035 | -0.018 | 24.276 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 403 | GLU | -1 | -0.724 | -0.823 | 18.866 | 2.739 | 2.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 404 | TRP | 0 | 0.013 | -0.003 | 22.949 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 405 | ALA | 0 | -0.032 | -0.016 | 25.035 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 406 | ASN | 0 | -0.079 | -0.039 | 24.088 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 407 | LEU | 0 | 0.011 | 0.014 | 21.876 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 408 | VAL | 0 | 0.052 | 0.023 | 25.629 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 409 | LYS | 1 | 0.890 | 0.962 | 29.014 | -1.257 | -1.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 410 | SER | 0 | -0.038 | -0.032 | 30.605 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 411 | LYS | 1 | 0.851 | 0.952 | 27.354 | -1.070 | -1.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 412 | SER | 0 | -0.002 | -0.032 | 32.469 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 413 | LYS | 1 | 0.953 | 0.959 | 33.979 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 414 | THR | 0 | 0.005 | 0.008 | 33.793 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 415 | GLU | -1 | -0.755 | -0.847 | 30.004 | 0.696 | 0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 416 | GLN | 0 | -0.040 | -0.024 | 29.995 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 417 | ALA | 0 | 0.026 | 0.007 | 31.417 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 418 | GLN | 0 | -0.064 | -0.033 | 28.706 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 419 | LEU | 0 | -0.007 | 0.000 | 25.077 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 420 | ALA | 0 | -0.015 | -0.017 | 27.375 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 421 | ARG | 1 | 0.822 | 0.892 | 29.375 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 422 | TYR | 0 | 0.029 | 0.012 | 19.287 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 423 | ALA | 0 | 0.001 | -0.001 | 24.798 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 424 | PHE | 0 | -0.030 | -0.016 | 25.832 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 425 | ASN | 0 | 0.012 | -0.007 | 26.084 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 426 | ASN | 0 | -0.078 | -0.035 | 20.723 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 427 | GLN | 0 | -0.012 | -0.006 | 22.975 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 428 | TRP | 0 | 0.016 | 0.011 | 19.041 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 429 | TRP | 0 | 0.053 | 0.009 | 25.399 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 430 | ASP | -1 | -0.802 | -0.904 | 26.975 | 1.113 | 1.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 431 | LEU | 0 | -0.008 | -0.016 | 23.481 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 432 | SER | 0 | 0.013 | 0.004 | 27.953 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 433 | VAL | 0 | -0.012 | 0.004 | 30.328 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 434 | GLN | 0 | -0.063 | -0.039 | 28.176 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 435 | ALA | 0 | -0.003 | 0.003 | 29.578 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 436 | THR | 0 | 0.000 | -0.009 | 31.575 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 437 | ILE | 0 | -0.045 | -0.020 | 35.041 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 438 | ALA | 0 | -0.063 | -0.025 | 32.977 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 439 | GLY | 0 | 0.051 | 0.022 | 34.840 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 440 | LYS | 1 | 0.904 | 0.948 | 36.145 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 441 | LEU | 0 | -0.028 | 0.000 | 34.800 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 442 | TRP | 0 | -0.011 | -0.021 | 38.931 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 443 | ASP | -1 | -0.743 | -0.859 | 41.701 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 444 | HIS | 0 | -0.015 | 0.016 | 37.075 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 445 | LEU | 0 | -0.020 | -0.025 | 38.035 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 446 | GLU | -1 | -0.802 | -0.879 | 35.371 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 447 | GLU | -1 | -0.824 | -0.918 | 32.843 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 448 | ARG | 1 | 0.849 | 0.946 | 33.980 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 449 | PHE | 0 | -0.031 | -0.010 | 36.704 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 450 | PRO | 0 | 0.081 | 0.066 | 32.126 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 451 | LEU | 0 | 0.018 | 0.023 | 34.069 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 452 | ALA | 0 | 0.001 | -0.002 | 31.115 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 453 | TYR | 0 | 0.011 | -0.019 | 27.640 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 454 | ASN | 0 | 0.026 | 0.022 | 31.566 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 455 | ASP | -1 | -0.839 | -0.923 | 31.924 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 456 | LEU | 0 | -0.048 | -0.011 | 29.995 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 457 | PHE | 0 | 0.058 | 0.008 | 34.220 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 458 | LYS | 1 | 0.984 | 1.019 | 37.029 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 459 | ARG | 1 | 0.864 | 0.930 | 31.495 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 460 | TYR | 0 | -0.063 | -0.058 | 34.870 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 461 | THR | 0 | -0.050 | -0.054 | 39.777 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 462 | SER | 0 | -0.050 | -0.024 | 41.518 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 463 | GLY | 0 | 0.007 | 0.013 | 43.648 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 464 | LYS | 1 | 0.775 | 0.884 | 42.134 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 465 | GLU | -1 | -0.784 | -0.871 | 47.129 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 466 | ILE | 0 | -0.061 | -0.021 | 44.004 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 467 | PRO | 0 | 0.027 | 0.011 | 45.711 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 468 | GLN | 0 | 0.014 | -0.004 | 37.975 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 469 | SER | 0 | 0.006 | -0.035 | 41.194 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 470 | TYR | 0 | 0.019 | 0.016 | 42.515 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 471 | ALA | 0 | 0.012 | -0.004 | 41.034 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 472 | MET | 0 | -0.049 | 0.001 | 35.792 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 473 | ALA | 0 | 0.009 | 0.010 | 39.078 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 474 | ILE | 0 | -0.001 | -0.003 | 41.334 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 475 | ALA | 0 | 0.017 | 0.008 | 36.399 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 476 | ARG | 1 | 0.801 | 0.911 | 36.653 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 477 | GLN | 0 | -0.010 | -0.002 | 37.952 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 478 | GLU | -1 | -0.862 | -0.902 | 38.536 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 479 | SER | 0 | -0.034 | -0.021 | 33.504 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 480 | ALA | 0 | -0.068 | -0.034 | 33.589 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 481 | TRP | 0 | 0.041 | 0.009 | 31.102 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 482 | ASN | 0 | 0.027 | 0.015 | 28.558 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 483 | PRO | 0 | 0.002 | -0.005 | 26.581 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 484 | LYS | 1 | 0.857 | 0.925 | 24.178 | -1.345 | -1.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 485 | VAL | 0 | -0.010 | 0.023 | 28.626 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 486 | LYS | 1 | 0.946 | 0.963 | 31.623 | -0.964 | -0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 487 | SER | 0 | 0.031 | 0.030 | 34.568 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 488 | PRO | 0 | 0.005 | -0.017 | 38.018 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 489 | VAL | 0 | -0.006 | 0.007 | 39.716 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 490 | GLY | 0 | -0.004 | -0.002 | 37.895 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 491 | ALA | 0 | -0.006 | -0.002 | 38.020 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 492 | SER | 0 | -0.031 | -0.024 | 34.262 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 493 | GLY | 0 | 0.063 | 0.045 | 32.350 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 494 | LEU | 0 | -0.003 | 0.004 | 30.619 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 495 | MET | 0 | -0.029 | 0.007 | 34.196 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 496 | GLN | 0 | -0.031 | -0.014 | 35.094 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 497 | ILE | 0 | 0.012 | 0.027 | 37.725 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 498 | MET | 0 | 0.029 | 0.019 | 38.941 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 499 | PRO | 0 | 0.046 | 0.009 | 38.689 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 500 | GLY | 0 | 0.009 | 0.022 | 40.956 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 501 | THR | 0 | 0.040 | 0.013 | 43.638 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 502 | ALA | 0 | 0.021 | 0.031 | 39.881 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 503 | THR | 0 | 0.013 | -0.001 | 41.909 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 504 | HIS | 0 | -0.023 | -0.010 | 43.644 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 505 | THR | 0 | -0.008 | -0.022 | 43.627 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 506 | VAL | 0 | -0.001 | -0.005 | 40.758 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 507 | LYS | 1 | 0.949 | 0.980 | 43.842 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 508 | MET | 0 | -0.070 | -0.037 | 47.275 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 509 | PHE | 0 | -0.008 | -0.016 | 45.388 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 510 | SER | 0 | -0.036 | -0.002 | 46.312 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 511 | ILE | 0 | -0.021 | -0.001 | 39.875 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 512 | PRO | 0 | 0.027 | 0.011 | 39.334 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 513 | GLY | 0 | 0.023 | 0.003 | 36.706 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 514 | TYR | 0 | -0.013 | 0.002 | 35.965 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 515 | SER | 0 | -0.030 | -0.018 | 35.538 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 516 | SER | 0 | 0.049 | 0.017 | 33.754 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 517 | PRO | 0 | 0.023 | -0.001 | 35.236 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 518 | GLY | 0 | 0.002 | 0.012 | 31.637 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 519 | GLN | 0 | 0.048 | 0.010 | 30.817 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 520 | LEU | 0 | -0.026 | -0.004 | 32.279 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 521 | LEU | 0 | 0.016 | 0.011 | 28.708 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 522 | ASP | -1 | -0.798 | -0.873 | 28.245 | 0.865 | 0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 523 | PRO | 0 | -0.002 | -0.012 | 27.350 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 524 | GLU | -1 | -0.765 | -0.840 | 30.271 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 525 | THR | 0 | -0.032 | -0.046 | 31.886 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 526 | ASN | 0 | -0.082 | -0.045 | 33.264 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 527 | ILE | 0 | 0.045 | 0.027 | 33.130 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 528 | ASN | 0 | -0.009 | 0.017 | 36.188 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 529 | ILE | 0 | 0.021 | 0.023 | 37.580 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 530 | GLY | 0 | 0.041 | 0.002 | 38.991 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 531 | THR | 0 | -0.012 | -0.036 | 39.680 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 532 | SER | 0 | -0.029 | -0.014 | 42.086 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 533 | TYR | 0 | 0.011 | 0.000 | 43.845 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 534 | LEU | 0 | -0.016 | -0.003 | 43.624 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 535 | GLN | 0 | 0.046 | 0.009 | 46.069 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 536 | TYR | 0 | -0.014 | -0.003 | 48.001 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 537 | VAL | 0 | -0.009 | -0.015 | 48.700 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 538 | TYR | 0 | -0.029 | -0.001 | 49.693 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 539 | GLN | 0 | 0.005 | 0.006 | 51.709 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 540 | GLN | 0 | -0.070 | -0.022 | 53.952 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 541 | PHE | 0 | -0.075 | -0.046 | 54.192 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 542 | GLY | 0 | 0.008 | 0.004 | 56.904 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 543 | ASN | 0 | -0.036 | -0.037 | 53.538 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 544 | ASN | 0 | -0.004 | 0.001 | 54.272 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 545 | ARG | 1 | 0.817 | 0.845 | 49.116 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 546 | ILE | 0 | -0.016 | 0.022 | 51.123 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 547 | PHE | 0 | -0.036 | -0.020 | 53.121 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 548 | SER | 0 | 0.054 | 0.007 | 49.572 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 549 | SER | 0 | -0.002 | -0.012 | 48.279 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 550 | ALA | 0 | 0.014 | 0.000 | 49.123 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 551 | ALA | 0 | -0.056 | -0.028 | 51.534 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 552 | TYR | 0 | -0.052 | -0.035 | 41.053 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 553 | ASN | 0 | -0.023 | 0.001 | 46.137 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 554 | ALA | 0 | 0.003 | 0.000 | 47.921 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 555 | GLY | 0 | 0.037 | 0.029 | 50.716 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 556 | PRO | 0 | 0.012 | -0.020 | 51.590 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 557 | GLY | 0 | -0.018 | -0.002 | 54.725 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 558 | ARG | 1 | 0.941 | 0.990 | 54.959 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 559 | VAL | 0 | 0.046 | 0.034 | 54.398 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 560 | ARG | 1 | 0.978 | 0.984 | 57.348 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 561 | THR | 0 | -0.043 | -0.026 | 60.158 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 562 | TRP | 0 | -0.038 | -0.031 | 54.422 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 563 | LEU | 0 | 0.032 | 0.019 | 59.945 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 564 | GLY | 0 | -0.021 | 0.004 | 62.982 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 565 | ASN | 0 | -0.025 | 0.000 | 63.396 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 566 | SER | 0 | 0.006 | -0.016 | 64.175 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 567 | ALA | 0 | -0.014 | -0.007 | 66.198 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 568 | GLY | 0 | -0.021 | -0.018 | 66.902 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 569 | ARG | 1 | 0.836 | 0.916 | 68.127 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 570 | ILE | 0 | -0.063 | -0.008 | 63.282 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 571 | ASP | -1 | -0.759 | -0.878 | 62.961 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 572 | ALA | 0 | 0.067 | 0.009 | 58.679 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 573 | VAL | 0 | -0.031 | -0.011 | 58.253 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 574 | ALA | 0 | 0.004 | 0.001 | 59.615 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 575 | PHE | 0 | 0.017 | 0.022 | 57.214 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 576 | VAL | 0 | -0.003 | -0.002 | 54.440 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 577 | GLU | -1 | -0.767 | -0.833 | 56.552 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 578 | SER | 0 | -0.032 | -0.053 | 58.609 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 579 | ILE | 0 | 0.001 | 0.019 | 54.489 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 580 | PRO | 0 | -0.021 | 0.000 | 57.266 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 581 | PHE | 0 | -0.021 | -0.020 | 53.162 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 582 | SER | 0 | 0.032 | 0.003 | 52.758 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 583 | GLU | -1 | -0.870 | -0.913 | 46.955 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 584 | THR | 0 | 0.031 | -0.007 | 49.344 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 585 | ARG | 1 | 0.844 | 0.935 | 50.976 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 586 | GLY | 0 | 0.000 | 0.002 | 49.416 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 587 | TYR | 0 | -0.063 | -0.064 | 43.893 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 588 | VAL | 0 | 0.002 | -0.010 | 47.459 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 589 | LYS | 1 | 0.848 | 0.920 | 50.007 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 590 | ASN | 0 | -0.050 | -0.024 | 44.510 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 591 | VAL | 0 | 0.033 | 0.012 | 44.126 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 592 | LEU | 0 | -0.005 | -0.001 | 45.953 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 593 | ALA | 0 | 0.045 | 0.014 | 47.232 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 594 | TYR | 0 | -0.061 | -0.040 | 41.686 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 595 | ASP | -1 | -0.756 | -0.852 | 43.221 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 596 | ALA | 0 | -0.002 | 0.012 | 45.285 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 597 | TYR | 0 | -0.007 | -0.016 | 42.255 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 598 | TYR | 0 | 0.001 | -0.039 | 36.045 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 599 | ARG | 1 | 0.816 | 0.903 | 41.998 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 600 | TYR | 0 | 0.037 | 0.029 | 42.655 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 601 | PHE | 0 | -0.022 | -0.024 | 38.837 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 602 | MET | 0 | -0.060 | -0.025 | 39.147 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 603 | GLY | 0 | -0.012 | 0.009 | 41.684 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 604 | ASP | -1 | -0.859 | -0.917 | 44.421 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 605 | LYS | 1 | 0.846 | 0.904 | 47.205 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 606 | PRO | 0 | 0.014 | 0.009 | 47.704 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 607 | THR | 0 | -0.032 | -0.022 | 49.554 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 608 | LEU | 0 | 0.007 | 0.025 | 50.868 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 609 | MET | 0 | -0.051 | -0.012 | 52.340 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 610 | SER | 0 | 0.057 | 0.012 | 54.881 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 611 | ALA | 0 | 0.049 | 0.006 | 56.305 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 612 | THR | 0 | 0.014 | 0.007 | 58.510 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 613 | GLU | -1 | -0.766 | -0.828 | 53.610 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 614 | TRP | 0 | 0.022 | 0.011 | 58.198 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 615 | GLY | 0 | 0.015 | 0.010 | 60.412 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 616 | ARG | 1 | 0.862 | 0.952 | 60.946 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 617 | ARG | 1 | 0.925 | 0.959 | 63.865 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 618 | TYR | -1 | -0.803 | -0.873 | 58.628 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |