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: 4Y1RN
Calculation Name: 4O5H-C-Xray547
Preferred Name:
Target Type:
Ligand Name: 1,2-ethanediol
Ligand 3-letter code: EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4O5H
Chain ID: C
UniProt ID: B4EH14
Base Structure: X-ray
Registration Date: 2025-10-05
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 | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 496 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9018451.655614 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8832791.979899 |
| FMO2-HF: Total energy | -185659.675716 |
| FMO2-MP2: Total energy | -186197.193519 |
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:8:THR)
Summations of interaction energy for
fragment #1(A:8:THR)
| 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. |
| -84.775 | -83.818 | -0.017 | -0.405 | -0.535 | -0.001 |
Interaction energy analysis for fragmet #1(A:8:THR)
| 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 | 10 | ALA | 0 | -0.021 | -0.006 | 3.851 | -0.442 | 0.515 | -0.017 | -0.405 | -0.535 | -0.001 |
| 4 | A | 11 | LEU | 0 | 0.016 | 0.002 | 6.738 | 1.139 | 1.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 12 | LEU | 0 | 0.001 | -0.009 | 9.192 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 13 | ASP | -1 | -0.881 | -0.944 | 12.521 | -22.383 | -22.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 14 | ALA | 0 | -0.007 | 0.005 | 14.229 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 15 | THR | 0 | 0.040 | -0.009 | 11.347 | 1.176 | 1.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 16 | ARG | 1 | 0.904 | 0.958 | 5.950 | 35.387 | 35.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 17 | ALA | 0 | 0.017 | 0.010 | 12.272 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 18 | PHE | 0 | -0.006 | -0.005 | 15.815 | 0.762 | 0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 19 | LEU | 0 | -0.007 | -0.019 | 10.369 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 20 | ALA | 0 | -0.013 | -0.003 | 14.065 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 21 | LYS | 1 | 0.815 | 0.914 | 15.366 | 14.661 | 14.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 22 | PRO | 0 | 0.011 | -0.008 | 18.958 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 23 | LYS | 1 | 0.815 | 0.925 | 16.422 | 16.354 | 16.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 24 | GLN | 0 | -0.033 | -0.033 | 22.178 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 25 | MET | 0 | -0.039 | 0.007 | 25.790 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 26 | LEU | 0 | 0.014 | 0.034 | 28.325 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 27 | ILE | 0 | 0.009 | -0.014 | 30.455 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 28 | GLY | 0 | -0.012 | -0.022 | 34.092 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 29 | ALA | 0 | -0.002 | 0.000 | 35.319 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 30 | GLU | -1 | -0.945 | -0.956 | 33.960 | -8.628 | -8.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 31 | TRP | 0 | -0.070 | -0.044 | 25.923 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 32 | SER | 0 | -0.012 | -0.010 | 30.102 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 33 | ASP | -1 | -0.853 | -0.921 | 28.071 | -10.846 | -10.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 34 | ALA | 0 | 0.005 | -0.001 | 29.743 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 35 | ALA | 0 | -0.019 | -0.027 | 31.551 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 36 | SER | 0 | -0.055 | -0.023 | 32.271 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 37 | GLY | 0 | 0.006 | 0.005 | 31.054 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 38 | ARG | 1 | 0.843 | 0.939 | 28.856 | 9.246 | 9.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 39 | GLN | 0 | 0.007 | -0.011 | 23.124 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 40 | LEU | 0 | -0.018 | 0.008 | 21.772 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 41 | ASP | -1 | -0.799 | -0.891 | 18.204 | -14.871 | -14.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 42 | VAL | 0 | 0.004 | 0.005 | 15.558 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 43 | VAL | 0 | -0.009 | -0.014 | 13.786 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 44 | ASN | 0 | 0.051 | 0.037 | 7.371 | 1.820 | 1.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 45 | PRO | 0 | 0.008 | 0.019 | 11.391 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 46 | ALA | 0 | -0.055 | -0.035 | 8.409 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 47 | ASP | -1 | -0.854 | -0.917 | 6.688 | -32.919 | -32.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 48 | GLY | 0 | -0.002 | -0.001 | 9.087 | 1.239 | 1.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 49 | THR | 0 | -0.098 | -0.065 | 8.789 | 1.244 | 1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 50 | VAL | 0 | -0.021 | -0.018 | 11.467 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 51 | ILE | 0 | -0.032 | -0.011 | 9.536 | -0.857 | -0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 52 | ALA | 0 | -0.012 | -0.007 | 12.146 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 53 | ARG | 1 | 0.831 | 0.902 | 15.773 | 15.350 | 15.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 54 | VAL | 0 | 0.018 | 0.012 | 19.483 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 55 | PRO | 0 | 0.011 | 0.013 | 22.566 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 56 | GLU | -1 | -0.907 | -0.954 | 26.330 | -10.410 | -10.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 57 | ALA | 0 | -0.018 | -0.024 | 28.229 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 58 | ASP | -1 | -0.855 | -0.927 | 31.419 | -8.394 | -8.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 59 | GLU | -1 | -0.883 | -0.957 | 34.841 | -7.414 | -7.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 60 | ARG | 1 | 0.860 | 0.920 | 38.036 | 7.484 | 7.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 61 | ASP | -1 | -0.748 | -0.867 | 33.764 | -8.822 | -8.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 62 | VAL | 0 | 0.009 | 0.006 | 34.473 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 63 | GLN | 0 | 0.056 | 0.038 | 36.469 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 64 | GLN | 0 | -0.020 | -0.002 | 37.279 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 65 | ALA | 0 | 0.033 | 0.023 | 34.959 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 66 | VAL | 0 | 0.034 | 0.014 | 36.973 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 67 | ALA | 0 | -0.037 | -0.019 | 39.983 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 68 | ALA | 0 | -0.051 | -0.019 | 38.134 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 69 | ALA | 0 | 0.041 | 0.027 | 38.532 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 70 | ARG | 1 | 0.753 | 0.829 | 40.266 | 6.898 | 6.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 71 | ARG | 1 | 0.949 | 0.983 | 40.946 | 7.434 | 7.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 72 | ALA | 0 | 0.018 | 0.013 | 40.744 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 73 | PHE | 0 | -0.015 | 0.009 | 42.750 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 74 | ASP | -1 | -0.813 | -0.885 | 44.817 | -6.462 | -6.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 75 | ALA | 0 | -0.066 | -0.045 | 47.087 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 76 | GLY | 0 | 0.011 | 0.026 | 44.551 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 77 | PRO | 0 | -0.006 | -0.016 | 43.292 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 78 | TRP | 0 | -0.002 | -0.012 | 39.316 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 79 | ARG | 1 | 0.886 | 0.950 | 43.799 | 6.367 | 6.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 80 | THR | 0 | -0.056 | -0.036 | 47.119 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 81 | ALA | 0 | -0.005 | 0.024 | 44.132 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 82 | LYS | 1 | 0.924 | 0.953 | 46.197 | 6.402 | 6.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 83 | THR | 0 | 0.038 | 0.010 | 45.065 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 84 | THR | 0 | 0.041 | 0.005 | 43.755 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 85 | ASP | -1 | -0.889 | -0.929 | 42.939 | -7.127 | -7.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 86 | ARG | 1 | 0.883 | 0.944 | 40.302 | 6.983 | 6.983 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 87 | GLU | -1 | -0.846 | -0.905 | 38.941 | -7.580 | -7.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 88 | ARG | 1 | 0.947 | 0.967 | 38.307 | 7.332 | 7.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 89 | LEU | 0 | 0.013 | 0.008 | 36.711 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 90 | MET | 0 | -0.034 | 0.000 | 34.433 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 91 | LEU | 0 | -0.026 | -0.008 | 33.434 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 92 | VAL | 0 | 0.035 | 0.022 | 32.651 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 93 | LEU | 0 | 0.004 | 0.008 | 28.826 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 94 | ALA | 0 | -0.025 | -0.007 | 28.791 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 95 | ASP | -1 | -0.850 | -0.917 | 28.091 | -10.268 | -10.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 96 | LEU | 0 | -0.019 | -0.007 | 27.229 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 97 | ILE | 0 | -0.024 | 0.000 | 23.787 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 98 | GLU | -1 | -0.825 | -0.892 | 23.193 | -11.697 | -11.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 99 | ALA | 0 | -0.036 | -0.014 | 23.189 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 100 | ASN | 0 | -0.052 | -0.034 | 21.008 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 101 | ALA | 0 | 0.032 | 0.016 | 19.469 | -0.839 | -0.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 102 | ARG | 1 | 0.814 | 0.889 | 10.278 | 23.867 | 23.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 103 | GLU | -1 | -0.782 | -0.857 | 14.829 | -17.440 | -17.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 104 | LEU | 0 | 0.021 | 0.012 | 15.396 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 105 | ALA | 0 | 0.011 | 0.013 | 15.382 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 106 | GLU | -1 | -0.763 | -0.853 | 10.620 | -27.114 | -27.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 107 | ILE | 0 | -0.023 | -0.003 | 11.758 | -1.089 | -1.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 108 | GLU | -1 | -0.735 | -0.853 | 14.136 | -15.371 | -15.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 109 | SER | 0 | -0.087 | -0.056 | 11.088 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 110 | LEU | 0 | -0.064 | -0.038 | 7.211 | -1.329 | -1.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 111 | ASP | -1 | -0.772 | -0.894 | 11.077 | -16.433 | -16.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 112 | ASN | 0 | -0.017 | -0.027 | 14.760 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 113 | GLY | 0 | 0.005 | 0.003 | 12.237 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 114 | LYS | 1 | 0.762 | 0.879 | 12.834 | 14.034 | 14.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 115 | PRO | 0 | 0.043 | 0.020 | 12.340 | -1.319 | -1.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 116 | VAL | 0 | 0.023 | 0.005 | 10.199 | 1.408 | 1.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 117 | MET | 0 | -0.024 | -0.018 | 12.799 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 118 | VAL | 0 | 0.005 | 0.010 | 15.425 | 1.096 | 1.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 119 | ALA | 0 | 0.037 | 0.020 | 15.475 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 120 | GLN | 0 | 0.003 | -0.013 | 15.664 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 121 | GLY | 0 | -0.027 | -0.009 | 18.137 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 122 | LEU | 0 | -0.007 | 0.000 | 20.600 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 123 | ASP | -1 | -0.820 | -0.895 | 19.980 | -13.822 | -13.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 124 | VAL | 0 | 0.003 | -0.004 | 18.855 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 125 | ALA | 0 | 0.019 | 0.021 | 22.032 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 126 | MET | 0 | -0.009 | -0.013 | 24.463 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 127 | ALA | 0 | 0.032 | 0.014 | 24.817 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 128 | ALA | 0 | 0.014 | 0.015 | 26.149 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 129 | GLN | 0 | 0.050 | 0.011 | 27.869 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 130 | CYS | 0 | -0.065 | 0.003 | 29.806 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 131 | PHE | 0 | 0.028 | 0.001 | 28.175 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 132 | ARG | 1 | 0.776 | 0.831 | 29.794 | 10.477 | 10.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 133 | TYR | 0 | 0.002 | 0.002 | 34.033 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 134 | MET | 0 | -0.041 | -0.016 | 35.328 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 135 | ALA | 0 | -0.001 | 0.001 | 36.362 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 136 | GLY | 0 | 0.001 | 0.009 | 38.127 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 137 | TRP | 0 | 0.048 | -0.004 | 39.569 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 138 | ALA | 0 | 0.008 | 0.021 | 40.745 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 139 | THR | 0 | -0.117 | -0.078 | 42.705 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 140 | LYS | 1 | 0.806 | 0.904 | 43.352 | 7.354 | 7.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 141 | ILE | 0 | -0.005 | 0.006 | 43.593 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 142 | GLU | -1 | -0.936 | -0.955 | 47.537 | -6.044 | -6.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 143 | GLY | 0 | -0.008 | -0.006 | 51.155 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 144 | SER | 0 | -0.037 | -0.030 | 53.909 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 145 | VAL | 0 | 0.010 | 0.007 | 57.273 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 146 | ILE | 0 | -0.065 | -0.042 | 59.617 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 147 | ASP | -1 | -0.887 | -0.932 | 63.234 | -4.594 | -4.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 148 | ALA | 0 | -0.017 | -0.015 | 66.830 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 149 | GLY | 0 | 0.040 | 0.015 | 68.326 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 150 | MET | 0 | -0.050 | -0.018 | 70.521 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 151 | PRO | 0 | 0.037 | 0.014 | 72.106 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 152 | TYR | 0 | -0.047 | -0.024 | 70.650 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 153 | LEU | 0 | -0.045 | -0.022 | 74.539 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 154 | PRO | 0 | -0.009 | -0.017 | 77.169 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 155 | ASP | -1 | -0.938 | -0.966 | 79.250 | -3.928 | -3.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 156 | SER | 0 | -0.012 | 0.003 | 74.354 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 157 | GLU | -1 | -0.887 | -0.936 | 74.239 | -4.199 | -4.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 158 | ILE | 0 | -0.035 | -0.023 | 68.513 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 159 | PHE | 0 | 0.017 | 0.017 | 63.106 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 160 | ALA | 0 | 0.011 | -0.004 | 64.311 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 161 | TYR | 0 | -0.003 | -0.004 | 58.755 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 162 | THR | 0 | -0.014 | -0.005 | 55.963 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 163 | ARG | 1 | 0.842 | 0.902 | 54.009 | 5.748 | 5.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 164 | LYS | 1 | 0.880 | 0.941 | 48.659 | 6.402 | 6.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 165 | GLU | -1 | -0.789 | -0.863 | 49.790 | -5.850 | -5.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 166 | PRO | 0 | 0.022 | 0.002 | 44.855 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 167 | VAL | 0 | -0.004 | -0.011 | 43.468 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 168 | GLY | 0 | 0.022 | 0.015 | 44.664 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 169 | VAL | 0 | -0.045 | -0.029 | 40.362 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 170 | VAL | 0 | 0.003 | -0.009 | 37.300 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 171 | GLY | 0 | 0.027 | 0.016 | 36.997 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 172 | ALA | 0 | -0.007 | -0.011 | 32.910 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 173 | ILE | 0 | -0.014 | -0.008 | 31.440 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 174 | ILE | 0 | 0.001 | 0.009 | 26.253 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 175 | PRO | 0 | -0.013 | -0.007 | 26.361 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 176 | TRP | 0 | 0.083 | 0.024 | 21.073 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 177 | ASN | 0 | -0.047 | -0.032 | 20.948 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 178 | PHE | 0 | 0.018 | 0.003 | 21.395 | -0.507 | -0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 179 | PRO | 0 | 0.025 | 0.033 | 19.932 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 180 | LEU | 0 | 0.039 | 0.014 | 20.979 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 181 | LEU | 0 | -0.017 | -0.004 | 23.294 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 182 | MET | 0 | 0.002 | 0.001 | 25.511 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 183 | ALA | 0 | 0.010 | 0.007 | 26.190 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 184 | ALA | 0 | 0.001 | -0.002 | 27.441 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 185 | TRP | 0 | -0.040 | -0.026 | 29.235 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 186 | LYS | 1 | 0.810 | 0.898 | 31.257 | 9.474 | 9.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 187 | ILE | 0 | 0.021 | 0.015 | 29.725 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 188 | ALA | 0 | 0.016 | 0.016 | 32.592 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 189 | PRO | 0 | 0.054 | 0.012 | 34.436 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 190 | ALA | 0 | 0.016 | 0.018 | 36.938 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 191 | LEU | 0 | -0.004 | -0.003 | 33.846 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 192 | ALA | 0 | 0.043 | 0.008 | 38.115 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 193 | THR | 0 | -0.004 | -0.028 | 40.152 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 194 | GLY | 0 | -0.024 | -0.006 | 41.716 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 195 | CYS | 0 | -0.094 | -0.007 | 40.623 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 196 | THR | 0 | -0.044 | -0.015 | 39.032 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 197 | VAL | 0 | 0.005 | -0.002 | 34.115 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 198 | VAL | 0 | -0.007 | 0.002 | 34.502 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 199 | LEU | 0 | 0.012 | 0.004 | 27.788 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 200 | LYS | 1 | 0.782 | 0.881 | 27.564 | 10.554 | 10.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 201 | PRO | 0 | 0.005 | 0.003 | 24.640 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 202 | ALA | 0 | 0.002 | 0.006 | 24.067 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 203 | GLU | -1 | -0.798 | -0.901 | 23.573 | -11.153 | -11.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 204 | ASP | -1 | -0.917 | -0.964 | 20.234 | -13.569 | -13.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 205 | THR | 0 | -0.037 | -0.021 | 18.074 | -0.583 | -0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 206 | PRO | 0 | 0.001 | 0.014 | 18.987 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 207 | LEU | 0 | -0.011 | -0.007 | 15.257 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 208 | SER | 0 | -0.034 | -0.052 | 18.679 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 209 | ALA | 0 | 0.015 | 0.007 | 20.154 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 210 | LEU | 0 | 0.010 | 0.003 | 21.890 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 211 | ARG | 1 | 0.775 | 0.847 | 19.615 | 14.818 | 14.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 212 | LEU | 0 | 0.015 | -0.001 | 22.216 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 213 | GLY | 0 | 0.036 | 0.011 | 25.117 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 214 | GLU | -1 | -0.799 | -0.873 | 22.578 | -13.215 | -13.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 215 | LEU | 0 | -0.032 | -0.015 | 23.267 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 216 | ILE | 0 | -0.002 | 0.001 | 27.127 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 217 | GLN | 0 | 0.049 | 0.031 | 29.878 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 218 | ALA | 0 | -0.041 | -0.015 | 28.342 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 219 | ALA | 0 | -0.036 | -0.024 | 30.392 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 220 | GLY | 0 | -0.022 | 0.003 | 32.607 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 221 | PHE | 0 | -0.051 | -0.031 | 33.815 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 222 | PRO | 0 | -0.028 | -0.018 | 36.143 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 223 | ASP | -1 | -0.815 | -0.917 | 35.668 | -8.681 | -8.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 224 | GLY | 0 | -0.033 | -0.017 | 36.199 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 225 | VAL | 0 | -0.024 | -0.006 | 37.182 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 226 | VAL | 0 | 0.005 | -0.001 | 31.589 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 227 | ASN | 0 | -0.038 | -0.016 | 32.812 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 228 | ILE | 0 | -0.032 | -0.010 | 26.712 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 229 | VAL | 0 | 0.037 | 0.003 | 29.270 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 230 | THR | 0 | 0.006 | -0.020 | 24.157 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 231 | GLY | 0 | 0.102 | 0.038 | 26.936 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 232 | TYR | 0 | 0.000 | 0.014 | 25.944 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 233 | GLY | 0 | -0.005 | -0.023 | 29.380 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 234 | HIS | 0 | -0.015 | -0.002 | 30.446 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 235 | THR | 0 | 0.007 | 0.003 | 32.821 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 236 | ALA | 0 | 0.026 | 0.018 | 31.588 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 237 | GLY | 0 | 0.000 | -0.008 | 32.946 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 238 | ALA | 0 | 0.012 | 0.008 | 34.033 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 239 | ALA | 0 | -0.003 | 0.003 | 36.902 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 240 | LEU | 0 | -0.046 | -0.014 | 34.500 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 241 | SER | 0 | -0.060 | -0.049 | 37.802 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 242 | ARG | 1 | 0.893 | 0.935 | 39.579 | 7.729 | 7.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 243 | ASP | -1 | -0.764 | -0.844 | 41.616 | -7.019 | -7.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 244 | PRO | 0 | 0.034 | 0.017 | 43.484 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 245 | ARG | 1 | 0.699 | 0.820 | 42.332 | 7.203 | 7.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 246 | ILE | 0 | -0.018 | 0.001 | 40.077 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 247 | ASP | -1 | -0.748 | -0.834 | 43.408 | -6.673 | -6.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 248 | LYS | 1 | 0.847 | 0.920 | 40.586 | 7.536 | 7.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 249 | ILE | 0 | -0.003 | 0.010 | 37.412 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 250 | ALA | 0 | 0.004 | -0.008 | 36.301 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 251 | PHE | 0 | -0.012 | -0.004 | 33.296 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 252 | THR | 0 | 0.016 | 0.007 | 30.530 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 253 | GLY | 0 | 0.050 | 0.023 | 30.684 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 254 | SER | 0 | 0.030 | 0.019 | 31.663 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 255 | THR | 0 | 0.068 | -0.002 | 33.655 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 256 | GLN | 0 | -0.032 | -0.007 | 36.630 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 257 | THR | 0 | -0.002 | 0.002 | 33.707 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 258 | GLY | 0 | 0.064 | 0.024 | 36.589 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 259 | LYS | 1 | 0.875 | 0.927 | 38.037 | 7.396 | 7.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 260 | THR | 0 | -0.038 | -0.014 | 39.149 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 261 | ILE | 0 | -0.020 | -0.010 | 36.318 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 262 | GLY | 0 | 0.034 | -0.001 | 40.043 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 263 | HIS | 0 | -0.027 | -0.021 | 42.991 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 264 | ALA | 0 | 0.037 | 0.024 | 42.378 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 265 | ALA | 0 | 0.030 | 0.013 | 42.944 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 266 | LEU | 0 | -0.036 | -0.027 | 44.882 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 267 | ASP | -1 | -0.936 | -0.958 | 47.987 | -6.260 | -6.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 268 | ASN | 0 | -0.069 | -0.039 | 45.614 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 269 | MET | 0 | -0.074 | -0.028 | 48.922 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 270 | THR | 0 | -0.010 | 0.015 | 43.164 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 271 | ARG | 1 | 0.790 | 0.856 | 45.138 | 6.312 | 6.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 272 | MET | 0 | -0.012 | 0.005 | 42.125 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 273 | SER | 0 | -0.086 | -0.061 | 38.350 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 274 | LEU | 0 | -0.015 | -0.005 | 37.838 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 275 | GLU | -1 | -0.820 | -0.890 | 34.351 | -8.306 | -8.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 276 | LEU | 0 | -0.076 | -0.040 | 34.147 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 277 | GLY | 0 | 0.068 | 0.038 | 33.192 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 278 | GLY | 0 | 0.010 | 0.003 | 33.307 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 279 | LYS | 1 | 0.805 | 0.895 | 32.939 | 8.927 | 8.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 280 | SER | 0 | -0.001 | -0.006 | 33.352 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 281 | PRO | 0 | -0.049 | 0.002 | 35.102 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 282 | VAL | 0 | -0.019 | 0.000 | 33.185 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 283 | ILE | 0 | 0.010 | 0.008 | 36.655 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 284 | VAL | 0 | -0.019 | -0.015 | 37.027 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 285 | LEU | 0 | 0.032 | 0.017 | 40.226 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 286 | PRO | 0 | 0.028 | 0.003 | 42.968 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 287 | ASP | -1 | -0.832 | -0.890 | 44.754 | -7.090 | -7.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 288 | VAL | 0 | -0.018 | 0.007 | 39.550 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 289 | ASP | -1 | -0.858 | -0.928 | 37.099 | -8.474 | -8.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 290 | LEU | 0 | 0.048 | 0.007 | 37.706 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 291 | ASP | -1 | -0.838 | -0.914 | 33.239 | -9.403 | -9.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 292 | LYS | 1 | 0.920 | 0.961 | 32.746 | 8.205 | 8.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 293 | ALA | 0 | 0.019 | 0.019 | 33.359 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 294 | ALA | 0 | 0.003 | 0.009 | 32.135 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 295 | GLN | 0 | -0.012 | -0.021 | 25.733 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 296 | GLY | 0 | 0.004 | -0.014 | 29.051 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 297 | VAL | 0 | 0.005 | -0.008 | 30.633 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 298 | ALA | 0 | 0.006 | 0.004 | 26.718 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 299 | ASN | 0 | 0.001 | -0.004 | 25.725 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 300 | ALA | 0 | -0.010 | -0.004 | 26.411 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 301 | ILE | 0 | -0.060 | -0.008 | 27.011 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 302 | PHE | 0 | 0.020 | -0.001 | 22.464 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 303 | PHE | 0 | 0.032 | 0.021 | 21.686 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 304 | ASN | 0 | -0.032 | -0.022 | 19.671 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 305 | GLN | 0 | 0.012 | 0.004 | 16.835 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 306 | GLY | 0 | 0.066 | 0.024 | 20.523 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 307 | GLN | 0 | -0.071 | -0.013 | 18.640 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 308 | VAL | 0 | 0.005 | 0.000 | 23.813 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 309 | CYS | 0 | 0.033 | 0.038 | 26.653 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 310 | THR | 0 | 0.041 | 0.017 | 30.000 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 311 | ALA | 0 | 0.048 | 0.050 | 27.765 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 312 | GLY | 0 | -0.001 | -0.005 | 29.585 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 313 | SER | 0 | -0.013 | -0.031 | 30.562 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 314 | ARG | 1 | 0.797 | 0.886 | 31.900 | 7.978 | 7.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 315 | ALA | 0 | 0.018 | 0.015 | 34.446 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 316 | TYR | 0 | 0.021 | -0.009 | 36.245 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 317 | ILE | 0 | -0.018 | -0.016 | 36.023 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 318 | HIS | 0 | 0.024 | 0.007 | 40.666 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 319 | SER | 0 | 0.027 | -0.040 | 43.406 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 320 | LYS | 1 | 0.819 | 0.920 | 45.124 | 6.776 | 6.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 321 | VAL | 0 | -0.036 | -0.038 | 41.087 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 322 | PHE | 0 | -0.006 | 0.011 | 38.284 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 323 | ASP | -1 | -0.837 | -0.917 | 38.353 | -7.796 | -7.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 324 | GLY | 0 | 0.042 | 0.031 | 37.194 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 325 | VAL | 0 | -0.027 | -0.013 | 35.384 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 326 | ILE | 0 | 0.038 | 0.011 | 33.486 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 327 | GLU | -1 | -0.909 | -0.958 | 32.613 | -8.668 | -8.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 328 | ARG | 1 | 0.760 | 0.864 | 31.545 | 8.340 | 8.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 329 | VAL | 0 | 0.018 | 0.002 | 29.484 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 330 | ALA | 0 | -0.004 | 0.005 | 28.102 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 331 | LYS | 1 | 0.900 | 0.957 | 26.990 | 9.652 | 9.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 332 | ILE | 0 | -0.024 | -0.006 | 25.160 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 333 | ALA | 0 | 0.015 | 0.018 | 23.751 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 334 | ALA | 0 | -0.023 | -0.018 | 22.342 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 335 | SER | 0 | -0.096 | -0.051 | 21.505 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 336 | LEU | 0 | -0.044 | -0.011 | 19.145 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 337 | LYS | 1 | 0.908 | 0.956 | 9.857 | 24.923 | 24.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 338 | ILE | 0 | 0.059 | 0.028 | 13.184 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 339 | GLY | 0 | -0.014 | -0.007 | 10.006 | -1.195 | -1.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 340 | PRO | 0 | 0.049 | 0.019 | 5.576 | 1.456 | 1.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 341 | GLY | 0 | 0.072 | 0.051 | 8.429 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 342 | MET | 0 | -0.017 | -0.010 | 5.780 | 1.926 | 1.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 343 | ASP | -1 | -0.906 | -0.945 | 6.765 | -34.666 | -34.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 344 | PRO | 0 | -0.027 | -0.022 | 7.710 | 3.021 | 3.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 345 | ALA | 0 | -0.022 | -0.013 | 10.486 | 2.293 | 2.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 346 | THR | 0 | -0.101 | -0.054 | 9.800 | 1.579 | 1.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 347 | GLN | 0 | 0.010 | 0.007 | 12.625 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 348 | ILE | 0 | -0.024 | -0.007 | 15.324 | 0.978 | 0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 349 | GLY | 0 | 0.056 | 0.031 | 13.028 | -1.216 | -1.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 350 | PRO | 0 | -0.065 | -0.022 | 12.047 | 0.893 | 0.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 351 | LEU | 0 | -0.010 | -0.013 | 14.840 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 352 | VAL | 0 | 0.036 | 0.009 | 16.601 | -0.738 | -0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 353 | SER | 0 | 0.049 | 0.013 | 17.383 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 354 | ALA | 0 | 0.002 | 0.004 | 18.770 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 355 | LYS | 1 | 0.838 | 0.898 | 19.823 | 11.411 | 11.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 356 | GLN | 0 | 0.046 | 0.020 | 21.478 | 0.896 | 0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 357 | ARG | 1 | 0.899 | 0.958 | 16.404 | 16.342 | 16.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 358 | GLU | -1 | -0.808 | -0.881 | 21.649 | -10.776 | -10.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 359 | ARG | 1 | 0.918 | 0.960 | 24.649 | 10.681 | 10.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 360 | VAL | 0 | 0.005 | 0.008 | 23.627 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 361 | CYS | 0 | -0.028 | -0.017 | 23.231 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 362 | GLY | 0 | 0.055 | 0.034 | 26.041 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 363 | TYR | 0 | -0.103 | -0.084 | 28.965 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 364 | ILE | 0 | -0.016 | -0.003 | 25.516 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 365 | ASP | -1 | -0.874 | -0.939 | 28.934 | -10.036 | -10.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 366 | SER | 0 | -0.055 | -0.029 | 31.388 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 367 | GLY | 0 | -0.004 | -0.011 | 33.136 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 368 | PHE | 0 | -0.050 | -0.024 | 29.114 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 369 | GLY | 0 | -0.023 | -0.004 | 34.837 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 370 | GLU | -1 | -0.863 | -0.934 | 37.265 | -7.623 | -7.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 371 | GLY | 0 | -0.004 | 0.004 | 38.413 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 372 | ALA | 0 | -0.025 | 0.000 | 35.797 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 373 | ARG | 1 | 0.849 | 0.889 | 34.247 | 8.123 | 8.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 374 | ALA | 0 | 0.001 | -0.004 | 29.202 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 375 | ALA | 0 | -0.055 | -0.021 | 31.346 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 376 | ALA | 0 | 0.006 | -0.009 | 26.246 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 377 | GLY | 0 | 0.045 | 0.044 | 24.164 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 378 | GLY | 0 | 0.030 | 0.009 | 24.394 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 379 | ARG | 1 | 0.825 | 0.905 | 23.004 | 11.441 | 11.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 380 | ALA | 0 | 0.017 | 0.006 | 21.364 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 381 | ILE | 0 | -0.016 | -0.006 | 15.070 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 382 | ASP | -1 | -0.912 | -0.951 | 16.972 | -14.877 | -14.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 383 | GLY | 0 | -0.033 | -0.020 | 13.276 | -1.008 | -1.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 384 | PRO | 0 | -0.043 | -0.020 | 9.270 | 0.850 | 0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 385 | GLY | 0 | 0.044 | 0.034 | 11.625 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 386 | PHE | 0 | -0.051 | -0.025 | 12.321 | 1.276 | 1.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 387 | PHE | 0 | 0.017 | 0.010 | 10.063 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 388 | VAL | 0 | 0.029 | 0.001 | 15.892 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 389 | GLU | -1 | -0.822 | -0.894 | 19.010 | -13.487 | -13.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 390 | PRO | 0 | -0.009 | -0.005 | 19.473 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 391 | THR | 0 | -0.033 | -0.017 | 22.597 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 392 | VAL | 0 | -0.022 | -0.011 | 26.073 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 393 | LEU | 0 | 0.001 | 0.000 | 29.483 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 394 | VAL | 0 | 0.013 | -0.006 | 32.531 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 395 | ASP | -1 | -0.788 | -0.875 | 36.024 | -7.878 | -7.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 396 | THR | 0 | 0.020 | 0.000 | 35.727 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 397 | THR | 0 | 0.022 | -0.024 | 39.044 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 398 | GLN | 0 | 0.042 | 0.003 | 41.146 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 399 | ALA | 0 | 0.001 | 0.013 | 42.579 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 400 | MET | 0 | -0.015 | 0.048 | 38.488 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 401 | ARG | 1 | 0.819 | 0.879 | 34.526 | 8.486 | 8.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 402 | VAL | 0 | 0.003 | 0.015 | 32.845 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 403 | VAL | 0 | 0.003 | 0.013 | 34.798 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 404 | ARG | 1 | 0.833 | 0.908 | 37.561 | 7.585 | 7.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 405 | GLU | -1 | -0.791 | -0.854 | 35.139 | -8.311 | -8.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 406 | GLU | -1 | -0.866 | -0.934 | 30.763 | -9.720 | -9.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 407 | ILE | 0 | -0.038 | -0.016 | 27.390 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 408 | PHE | 0 | -0.065 | -0.033 | 24.757 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 409 | GLY | 0 | 0.084 | 0.038 | 23.617 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 410 | PRO | 0 | -0.021 | 0.017 | 21.180 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 411 | VAL | 0 | 0.004 | -0.014 | 24.281 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 412 | LEU | 0 | -0.024 | 0.002 | 27.663 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 413 | VAL | 0 | -0.013 | 0.002 | 30.550 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 414 | ALA | 0 | 0.000 | 0.000 | 34.131 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 415 | MET | 0 | -0.045 | -0.015 | 36.233 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 416 | PRO | 0 | 0.028 | 0.022 | 40.082 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 417 | PHE | 0 | -0.036 | -0.024 | 42.486 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 418 | ASP | -1 | -0.799 | -0.863 | 45.922 | -6.467 | -6.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 419 | ASP | -1 | -0.839 | -0.898 | 49.255 | -6.067 | -6.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 420 | VAL | 0 | 0.039 | -0.010 | 47.904 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 421 | ASP | -1 | -0.827 | -0.879 | 48.910 | -6.010 | -6.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 422 | THR | 0 | -0.031 | -0.032 | 47.729 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 423 | ALA | 0 | -0.012 | -0.001 | 44.815 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 424 | VAL | 0 | -0.008 | -0.012 | 45.119 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 425 | GLN | 0 | -0.026 | -0.006 | 46.805 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 426 | LEU | 0 | 0.022 | 0.010 | 43.478 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 427 | ALA | 0 | 0.009 | 0.008 | 41.738 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 428 | ASN | 0 | -0.041 | -0.033 | 42.047 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 429 | ASP | -1 | -0.908 | -0.924 | 44.605 | -6.901 | -6.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 430 | THR | 0 | 0.049 | 0.018 | 39.554 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 431 | PRO | 0 | -0.016 | -0.002 | 40.211 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 432 | TYR | 0 | -0.019 | -0.015 | 36.392 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 433 | GLY | 0 | 0.085 | 0.023 | 39.314 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 434 | LEU | 0 | -0.051 | -0.007 | 33.358 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 435 | GLY | 0 | 0.013 | 0.002 | 35.695 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 436 | ALA | 0 | 0.009 | 0.001 | 36.682 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 437 | SER | 0 | -0.002 | -0.004 | 34.677 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 438 | ILE | 0 | -0.008 | 0.010 | 37.353 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 439 | TRP | 0 | -0.020 | 0.016 | 32.477 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 440 | SER | 0 | 0.005 | -0.039 | 39.304 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 441 | ASN | 0 | -0.033 | -0.015 | 42.105 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 442 | ASP | -1 | -0.835 | -0.910 | 44.295 | -6.214 | -6.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 443 | LEU | 0 | 0.022 | 0.003 | 47.510 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 444 | SER | 0 | -0.010 | -0.005 | 48.659 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 445 | ALA | 0 | -0.008 | -0.008 | 47.792 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 446 | ILE | 0 | 0.014 | 0.008 | 43.845 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 447 | HIS | 0 | -0.004 | -0.008 | 46.455 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 448 | LYS | 1 | 0.890 | 0.950 | 49.108 | 5.960 | 5.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 449 | LEU | 0 | 0.006 | -0.001 | 44.553 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 450 | VAL | 0 | 0.012 | 0.006 | 43.681 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 451 | PRO | 0 | -0.034 | -0.019 | 45.954 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 452 | ARG | 1 | 0.799 | 0.891 | 47.921 | 6.199 | 6.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 453 | ILE | 0 | -0.009 | 0.010 | 41.765 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 454 | ALA | 0 | 0.001 | 0.006 | 44.572 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 455 | ALA | 0 | -0.032 | -0.036 | 39.423 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 456 | GLY | 0 | -0.021 | -0.003 | 39.670 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 457 | THR | 0 | -0.030 | -0.020 | 36.093 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 458 | VAL | 0 | 0.002 | 0.009 | 38.017 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 459 | TRP | 0 | 0.001 | 0.008 | 32.992 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 460 | VAL | 0 | 0.025 | -0.006 | 37.521 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 461 | ASN | 0 | -0.043 | -0.032 | 36.691 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 462 | CYS | 0 | -0.050 | -0.021 | 32.672 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 463 | HIS | 0 | 0.051 | 0.004 | 30.393 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 464 | SER | 0 | -0.031 | -0.020 | 28.539 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 465 | LEU | 0 | -0.007 | 0.011 | 28.987 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 466 | LEU | 0 | -0.006 | -0.007 | 27.732 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 467 | ASP | -1 | -0.809 | -0.921 | 30.946 | -9.195 | -9.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 468 | ASN | 0 | 0.025 | 0.011 | 30.440 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 469 | ALA | 0 | -0.009 | -0.003 | 34.157 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 470 | LEU | 0 | -0.039 | -0.019 | 36.182 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 471 | PRO | 0 | -0.060 | -0.027 | 36.653 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 472 | PHE | 0 | 0.043 | 0.027 | 32.084 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 473 | GLY | 0 | 0.036 | -0.004 | 36.687 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 474 | GLY | 0 | -0.002 | 0.002 | 37.603 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 475 | MET | 0 | 0.033 | 0.028 | 39.454 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 476 | LYS | 1 | 0.876 | 0.940 | 41.528 | 7.021 | 7.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 477 | GLN | 0 | 0.012 | 0.011 | 41.203 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 478 | SER | 0 | -0.007 | -0.017 | 37.200 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 479 | GLY | 0 | -0.029 | 0.006 | 38.257 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 480 | PHE | 0 | -0.035 | -0.024 | 40.690 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 481 | GLY | 0 | 0.084 | 0.057 | 40.919 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 482 | ARG | 1 | 0.731 | 0.857 | 38.914 | 7.576 | 7.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 483 | GLU | -1 | -0.724 | -0.851 | 33.260 | -9.082 | -9.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 484 | LEU | 0 | -0.008 | -0.015 | 31.955 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 485 | GLY | 0 | 0.023 | 0.022 | 36.332 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 486 | ARG | 1 | 0.927 | 0.956 | 39.145 | 6.706 | 6.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 487 | ALA | 0 | -0.019 | -0.002 | 41.191 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 488 | VAL | 0 | 0.029 | 0.024 | 36.984 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 489 | ILE | 0 | -0.002 | 0.001 | 39.503 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 490 | ASP | -1 | -0.831 | -0.913 | 42.018 | -6.595 | -6.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 491 | GLN | 0 | -0.008 | 0.002 | 42.237 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 492 | TYR | 0 | -0.007 | -0.006 | 36.107 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 493 | THR | 0 | -0.105 | -0.052 | 42.860 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 494 | GLU | -1 | -0.767 | -0.844 | 46.540 | -6.267 | -6.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 495 | SER | 0 | -0.047 | -0.030 | 49.600 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 496 | LYS | 1 | 0.880 | 0.922 | 52.755 | 5.792 | 5.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 497 | SER | 0 | 0.018 | 0.001 | 55.919 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 498 | VAL | 0 | -0.049 | -0.024 | 59.130 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 499 | MET | 0 | 0.001 | -0.002 | 61.870 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 500 | MET | 0 | -0.050 | -0.022 | 63.891 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 501 | ASN | 0 | 0.031 | 0.004 | 68.294 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 502 | TYR | 0 | -0.116 | -0.057 | 70.861 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 503 | ALA | -1 | -0.898 | -0.918 | 73.492 | -4.114 | -4.114 | 0.000 | 0.000 | 0.000 | 0.000 |