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: Z7ZLN
Calculation Name: 1B25-A-Xray547
Preferred Name:
Target Type:
Ligand Name: tungstopterin | iron/sulfur cluster
Ligand 3-letter code: PTT | SF4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1B25
Chain ID: A
UniProt ID: Q8U1K3
Base Structure: X-ray
Registration Date: 2025-09-02
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 | 619 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -15069117.359883 |
|---|---|
| FMO2-HF: Nuclear repulsion | 14827876.884224 |
| FMO2-HF: Total energy | -241240.475659 |
| FMO2-MP2: Total energy | -241945.57466 |
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:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
| 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. |
| -134.648 | -128.114 | 17.789 | -5.744 | -18.582 | -0.081 |
Interaction energy analysis for fragmet #1(A:1:MET)
| 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 | GLY | 0 | 0.056 | 0.019 | 3.258 | 1.114 | 3.155 | 0.044 | -0.968 | -1.117 | -0.003 |
| 4 | A | 4 | TRP | 0 | -0.070 | -0.041 | 2.504 | 1.900 | 2.732 | 3.078 | -0.957 | -2.953 | 0.002 |
| 5 | A | 5 | TRP | 0 | -0.041 | -0.041 | 2.913 | -11.944 | -9.964 | 0.469 | -1.119 | -1.330 | -0.012 |
| 6 | A | 6 | GLY | 0 | 0.022 | 0.011 | 2.471 | -3.220 | -3.569 | 4.466 | -1.588 | -2.529 | -0.002 |
| 7 | A | 7 | ARG | 1 | 0.859 | 0.941 | 3.173 | 29.686 | 26.375 | 0.190 | 3.577 | -0.456 | -0.001 |
| 23 | A | 23 | TYR | 0 | -0.125 | -0.089 | 4.553 | 1.835 | 2.130 | -0.001 | -0.040 | -0.255 | 0.000 |
| 24 | A | 24 | PRO | 0 | 0.049 | 0.023 | 2.926 | -7.413 | -6.067 | 0.151 | -0.644 | -0.854 | -0.008 |
| 25 | A | 25 | GLU | -1 | -0.808 | -0.918 | 2.084 | -101.249 | -97.405 | 9.222 | -4.861 | -8.206 | -0.057 |
| 26 | A | 26 | GLU | -1 | -0.886 | -0.955 | 3.002 | -28.116 | -28.915 | 0.123 | 0.980 | -0.304 | 0.000 |
| 28 | A | 28 | ALA | 0 | 0.027 | 0.011 | 4.217 | 1.624 | 2.003 | 0.049 | -0.100 | -0.328 | 0.000 |
| 29 | A | 29 | LYS | 1 | 0.872 | 0.937 | 4.670 | 48.089 | 48.193 | -0.001 | -0.006 | -0.097 | 0.000 |
| 107 | A | 107 | ASP | -1 | -0.718 | -0.843 | 5.287 | -30.312 | -30.140 | -0.001 | -0.018 | -0.153 | 0.000 |
| 8 | A | 8 | ILE | 0 | -0.014 | -0.005 | 6.831 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | LEU | 0 | -0.002 | 0.014 | 9.802 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ARG | 1 | 0.726 | 0.817 | 13.261 | 16.051 | 16.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | VAL | 0 | 0.060 | 0.020 | 15.814 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ASN | 0 | 0.064 | 0.032 | 19.625 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | LEU | 0 | 0.037 | 0.003 | 22.269 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | THR | 0 | -0.067 | -0.012 | 25.613 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | THR | 0 | -0.034 | -0.038 | 23.880 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | GLY | 0 | 0.016 | 0.019 | 25.593 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | GLU | -1 | -0.879 | -0.914 | 19.842 | -13.432 | -13.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | VAL | 0 | 0.021 | 0.001 | 18.264 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | LYS | 1 | 0.847 | 0.913 | 15.018 | 14.283 | 14.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | VAL | 0 | 0.019 | 0.001 | 9.605 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | GLN | 0 | 0.011 | 0.022 | 9.140 | 0.792 | 0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | GLU | -1 | -0.914 | -0.959 | 5.734 | -30.719 | -30.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | VAL | 0 | -0.011 | -0.003 | 6.359 | 2.626 | 2.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | LYS | 1 | 0.835 | 0.937 | 7.576 | 20.405 | 20.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | PHE | 0 | 0.020 | -0.006 | 10.079 | 2.048 | 2.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ILE | 0 | -0.007 | 0.019 | 9.102 | 1.376 | 1.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | GLY | 0 | 0.068 | 0.019 | 9.136 | -1.758 | -1.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLY | 0 | -0.023 | -0.011 | 10.809 | 1.057 | 1.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ARG | 1 | 0.760 | 0.829 | 14.175 | 12.425 | 12.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | GLY | 0 | 0.021 | 0.009 | 14.388 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | LEU | 0 | -0.025 | -0.013 | 8.844 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ALA | 0 | 0.020 | 0.002 | 12.366 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ALA | 0 | 0.015 | 0.010 | 15.564 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | TRP | 0 | 0.021 | 0.015 | 9.381 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ILE | 0 | 0.010 | 0.009 | 11.705 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | LEU | 0 | -0.026 | -0.007 | 14.906 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | TRP | 0 | 0.035 | 0.015 | 17.509 | 0.629 | 0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ASN | 0 | -0.051 | -0.031 | 14.860 | 0.870 | 0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLU | -1 | -0.799 | -0.871 | 14.838 | -14.741 | -14.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ALA | 0 | -0.019 | 0.003 | 19.065 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ARG | 1 | 0.805 | 0.883 | 20.050 | 12.228 | 12.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLY | 0 | 0.012 | -0.001 | 23.977 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | VAL | 0 | -0.063 | -0.010 | 24.639 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | GLU | -1 | -0.811 | -0.913 | 27.648 | -8.325 | -8.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | PRO | 0 | -0.018 | 0.016 | 27.778 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | LEU | 0 | 0.009 | 0.007 | 28.425 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | SER | 0 | -0.040 | -0.031 | 28.674 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | PRO | 0 | -0.054 | -0.044 | 27.486 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | GLU | -1 | -0.849 | -0.936 | 24.900 | -10.006 | -10.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ASN | 0 | -0.039 | -0.010 | 23.413 | -0.836 | -0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | LYS | 1 | 0.821 | 0.909 | 18.720 | 12.231 | 12.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | LEU | 0 | 0.020 | 0.016 | 20.926 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ILE | 0 | -0.034 | -0.017 | 15.365 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | PHE | 0 | 0.031 | 0.007 | 17.107 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ALA | 0 | -0.007 | -0.003 | 13.492 | -0.881 | -0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | ALA | 0 | 0.019 | 0.003 | 12.107 | 0.827 | 0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | GLY | 0 | 0.046 | 0.019 | 9.619 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | PRO | 0 | -0.023 | -0.002 | 6.787 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | PHE | 0 | 0.029 | -0.006 | 8.481 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ASN | 0 | 0.001 | 0.014 | 11.787 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | GLY | 0 | 0.021 | 0.005 | 11.530 | -1.440 | -1.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | LEU | 0 | -0.032 | -0.008 | 9.690 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | PRO | 0 | -0.035 | -0.020 | 14.003 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | THR | 0 | 0.018 | 0.017 | 13.765 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | PRO | 0 | 0.029 | 0.001 | 16.973 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | SER | 0 | -0.034 | -0.022 | 19.954 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | GLY | 0 | 0.045 | 0.025 | 16.923 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | GLY | 0 | -0.017 | -0.005 | 16.737 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | LYS | 1 | 0.805 | 0.846 | 18.202 | 12.584 | 12.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | LEU | 0 | 0.006 | 0.020 | 15.985 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | VAL | 0 | -0.009 | 0.005 | 16.880 | 0.768 | 0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | VAL | 0 | -0.010 | -0.006 | 18.161 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ALA | 0 | 0.026 | -0.009 | 19.037 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ALA | 0 | 0.028 | 0.011 | 20.734 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | LYS | 1 | 0.843 | 0.925 | 22.518 | 9.731 | 9.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | SER | 0 | -0.044 | -0.040 | 25.041 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | PRO | 0 | -0.008 | -0.016 | 28.010 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | LEU | 0 | -0.048 | -0.007 | 31.246 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | THR | 0 | -0.018 | -0.020 | 30.004 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | GLY | 0 | 0.008 | 0.013 | 30.630 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | GLY | 0 | 0.040 | 0.010 | 27.995 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | TYR | 0 | -0.048 | -0.053 | 19.325 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | GLY | 0 | 0.020 | 0.001 | 24.102 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ASP | -1 | -0.762 | -0.838 | 21.044 | -12.788 | -12.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | GLY | 0 | -0.034 | -0.032 | 22.615 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ASN | 0 | -0.065 | -0.047 | 19.320 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | LEU | 0 | 0.027 | 0.033 | 21.686 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | GLY | 0 | 0.036 | -0.017 | 21.717 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | THR | 0 | -0.023 | -0.024 | 20.581 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | MET | 0 | 0.036 | 0.003 | 20.583 | -0.695 | -0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ALA | 0 | 0.002 | 0.004 | 19.809 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | SER | 0 | -0.043 | -0.030 | 16.604 | -0.936 | -0.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | VAL | 0 | -0.017 | -0.019 | 15.210 | -1.044 | -1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | HIS | 0 | 0.062 | 0.025 | 15.479 | -1.408 | -1.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | LEU | 0 | 0.007 | 0.015 | 13.204 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | ARG | 1 | 0.823 | 0.898 | 6.671 | 26.084 | 26.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ARG | 1 | 0.867 | 0.914 | 11.349 | 15.892 | 15.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ALA | 0 | 0.006 | 0.020 | 13.810 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | GLY | 0 | -0.017 | 0.002 | 10.338 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | TYR | 0 | -0.048 | -0.039 | 9.132 | -1.566 | -1.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | ALA | 0 | -0.005 | -0.013 | 8.902 | 1.162 | 1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | LEU | 0 | -0.007 | 0.014 | 12.061 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | VAL | 0 | -0.010 | -0.003 | 13.953 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | VAL | 0 | 0.000 | -0.003 | 16.528 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | GLU | -1 | -0.848 | -0.926 | 18.932 | -12.747 | -12.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | GLY | 0 | 0.034 | 0.022 | 21.937 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | LYS | 1 | 0.926 | 0.935 | 25.397 | 8.639 | 8.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ALA | 0 | 0.016 | 0.033 | 28.434 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | LYS | 1 | 0.887 | 0.938 | 30.068 | 9.178 | 9.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | LYS | 1 | 0.927 | 0.961 | 33.543 | 7.882 | 7.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | PRO | 0 | 0.028 | 0.012 | 32.558 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | VAL | 0 | -0.013 | 0.006 | 27.909 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | TYR | 0 | -0.034 | -0.039 | 27.071 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ILE | 0 | 0.002 | 0.010 | 20.954 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | TYR | 0 | -0.056 | -0.044 | 23.798 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | ILE | 0 | -0.002 | -0.006 | 17.130 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | GLU | -1 | -0.834 | -0.909 | 20.166 | -12.102 | -12.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | ASP | -1 | -0.768 | -0.849 | 16.345 | -16.967 | -16.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | ASP | -1 | -0.810 | -0.886 | 14.312 | -20.159 | -20.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ASN | 0 | -0.041 | 0.002 | 17.244 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | VAL | 0 | 0.018 | -0.001 | 17.533 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | SER | 0 | -0.036 | -0.019 | 20.954 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | ILE | 0 | -0.007 | 0.006 | 23.816 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | LEU | 0 | -0.001 | 0.009 | 26.044 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | SER | 0 | -0.028 | -0.039 | 29.433 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | ALA | 0 | 0.041 | 0.006 | 31.436 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | GLU | -1 | -0.887 | -0.939 | 33.468 | -7.756 | -7.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | GLY | 0 | -0.002 | 0.005 | 36.980 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | LEU | 0 | -0.017 | -0.014 | 32.291 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | TRP | 0 | -0.019 | -0.012 | 32.171 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | GLY | 0 | 0.001 | 0.003 | 36.867 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | LYS | 1 | 0.773 | 0.883 | 36.921 | 7.794 | 7.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | THR | 0 | 0.065 | 0.028 | 36.612 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | THR | 0 | -0.017 | -0.021 | 32.127 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | PHE | 0 | 0.051 | 0.021 | 32.834 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | GLU | -1 | -0.762 | -0.839 | 34.563 | -7.802 | -7.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | THR | 0 | -0.046 | -0.035 | 31.123 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | GLU | -1 | -0.790 | -0.892 | 28.846 | -10.419 | -10.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | ARG | 1 | 0.809 | 0.874 | 31.323 | 7.654 | 7.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | GLU | -1 | -0.792 | -0.889 | 34.389 | -7.883 | -7.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | LEU | 0 | -0.012 | -0.008 | 28.720 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | LYS | 1 | 0.817 | 0.905 | 27.287 | 10.232 | 10.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | GLU | -1 | -0.990 | -0.991 | 31.472 | -8.256 | -8.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | ILE | 0 | -0.054 | -0.008 | 31.991 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | HIS | 0 | 0.015 | 0.012 | 27.962 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | GLY | 0 | 0.011 | 0.024 | 28.988 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | LYS | 1 | 0.986 | 0.963 | 29.318 | 8.517 | 8.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | ASN | 0 | -0.066 | -0.022 | 25.399 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | VAL | 0 | 0.009 | 0.003 | 23.614 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | GLY | 0 | -0.012 | -0.005 | 22.092 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | VAL | 0 | -0.002 | -0.005 | 23.134 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | LEU | 0 | -0.014 | 0.019 | 20.566 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | THR | 0 | -0.027 | -0.023 | 25.168 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | ILE | 0 | 0.031 | 0.027 | 28.599 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | GLY | 0 | 0.045 | 0.034 | 31.003 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | PRO | 0 | 0.028 | 0.005 | 34.806 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | ALA | 0 | 0.034 | 0.024 | 35.867 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | GLY | 0 | 0.022 | 0.007 | 32.587 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | GLU | -1 | -0.819 | -0.903 | 33.443 | -8.102 | -8.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | ASN | 0 | -0.064 | -0.028 | 35.161 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | LEU | 0 | -0.047 | -0.025 | 33.063 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | VAL | 0 | 0.019 | 0.032 | 35.483 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | LYS | 1 | 0.859 | 0.916 | 34.455 | 7.513 | 7.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | TYR | 0 | -0.007 | -0.014 | 32.927 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | ALA | 0 | 0.020 | 0.011 | 32.447 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | VAL | 0 | -0.095 | -0.038 | 28.998 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | VAL | 0 | -0.003 | -0.007 | 24.509 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | ILE | 0 | 0.011 | 0.007 | 27.486 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | SER | 0 | -0.023 | -0.014 | 25.465 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | GLN | 0 | -0.017 | -0.034 | 25.157 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | GLU | -1 | -0.916 | -0.956 | 29.474 | -8.229 | -8.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | GLY | 0 | 0.098 | 0.057 | 31.238 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | ARG | 1 | 0.772 | 0.863 | 26.679 | 9.928 | 9.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | ALA | 0 | 0.076 | 0.031 | 27.938 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | ALA | 0 | -0.047 | -0.024 | 23.837 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | GLY | 0 | 0.029 | 0.001 | 25.685 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | ARG | 1 | 0.821 | 0.877 | 26.355 | 8.912 | 8.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | PRO | 0 | 0.010 | 0.024 | 27.157 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | GLY | 0 | 0.135 | 0.084 | 29.564 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | MET | 0 | -0.067 | -0.010 | 24.479 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | GLY | 0 | 0.016 | 0.009 | 27.005 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | ALA | 0 | 0.043 | 0.026 | 29.304 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | VAL | 0 | -0.014 | 0.004 | 24.989 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | MET | 0 | -0.026 | 0.012 | 26.039 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | GLY | 0 | 0.050 | 0.024 | 27.424 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | SER | 0 | -0.056 | -0.039 | 28.971 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | LYS | 1 | 0.763 | 0.885 | 23.432 | 10.887 | 10.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | LYS | 1 | 0.881 | 0.945 | 28.663 | 8.131 | 8.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | LEU | 0 | -0.015 | 0.010 | 23.784 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | LYS | 1 | 0.784 | 0.871 | 28.216 | 8.456 | 8.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | ALA | 0 | 0.021 | -0.016 | 27.346 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | VAL | 0 | -0.020 | -0.005 | 20.642 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | VAL | 0 | -0.006 | 0.004 | 24.024 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | ILE | 0 | 0.003 | -0.007 | 17.691 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | ARG | 1 | 0.942 | 0.964 | 20.432 | 12.759 | 12.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | GLY | 0 | 0.035 | 0.013 | 16.773 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | THR | 0 | -0.136 | -0.105 | 17.267 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | LYS | 1 | 0.849 | 0.922 | 11.987 | 21.023 | 21.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | GLU | -1 | -0.894 | -0.929 | 12.105 | -21.933 | -21.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | ILE | 0 | -0.001 | 0.000 | 7.608 | -1.076 | -1.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | PRO | 0 | -0.007 | 0.001 | 5.500 | 0.892 | 0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | VAL | 0 | -0.030 | -0.014 | 6.658 | -2.230 | -2.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | ALA | 0 | -0.037 | -0.004 | 7.114 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | ASP | -1 | -0.831 | -0.915 | 8.536 | -18.844 | -18.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | LYS | 1 | 0.903 | 0.920 | 12.261 | 25.176 | 25.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | GLU | -1 | -0.852 | -0.900 | 14.652 | -15.358 | -15.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | GLU | -1 | -0.795 | -0.895 | 15.617 | -15.019 | -15.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | LEU | 0 | -0.004 | 0.012 | 12.827 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | LYS | 1 | 0.814 | 0.894 | 15.523 | 17.450 | 17.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | LYS | 1 | 0.836 | 0.915 | 18.720 | 15.059 | 15.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | LEU | 0 | 0.007 | -0.004 | 16.689 | 0.729 | 0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | SER | 0 | 0.008 | -0.013 | 17.574 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | GLN | 0 | -0.001 | -0.001 | 20.182 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | GLU | -1 | -0.927 | -0.959 | 23.228 | -12.692 | -12.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | ALA | 0 | 0.053 | 0.026 | 22.071 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | TYR | 0 | -0.068 | -0.056 | 21.579 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | ASN | 0 | -0.011 | -0.021 | 25.585 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | GLU | -1 | -0.793 | -0.868 | 27.018 | -10.855 | -10.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | ILE | 0 | -0.009 | -0.013 | 24.713 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | LEU | 0 | -0.045 | -0.018 | 29.003 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | ASN | 0 | -0.072 | -0.039 | 31.670 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | SER | 0 | -0.001 | 0.016 | 31.776 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | PRO | 0 | 0.006 | -0.011 | 33.813 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | GLY | 0 | 0.052 | 0.011 | 34.535 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | TYR | 0 | -0.033 | -0.023 | 30.765 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | PRO | 0 | 0.002 | -0.008 | 34.639 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | PHE | 0 | -0.021 | -0.022 | 38.228 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | TRP | 0 | 0.022 | 0.016 | 30.356 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | LYS | 1 | 0.921 | 0.962 | 35.143 | 8.266 | 8.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | ARG | 1 | 0.780 | 0.873 | 36.084 | 7.120 | 7.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | GLN | 0 | 0.040 | 0.001 | 38.846 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | GLY | 0 | 0.004 | 0.014 | 34.679 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | THR | 0 | 0.041 | -0.006 | 32.403 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | MET | 0 | -0.004 | 0.012 | 35.272 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | ALA | 0 | 0.020 | 0.026 | 38.617 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | ALA | 0 | -0.025 | -0.025 | 37.571 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | VAL | 0 | 0.000 | 0.011 | 39.694 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | GLU | -1 | -0.826 | -0.938 | 42.727 | -6.250 | -6.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | TRP | 0 | 0.018 | 0.025 | 38.771 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | CYS | 0 | -0.024 | -0.011 | 39.984 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | ASN | 0 | 0.003 | 0.013 | 43.080 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | THR | 0 | -0.070 | -0.059 | 46.313 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | ASN | 0 | -0.032 | -0.030 | 44.078 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | TYR | 0 | -0.036 | -0.008 | 46.068 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | ALA | 0 | 0.046 | 0.021 | 42.029 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | LEU | 0 | 0.029 | 0.026 | 42.508 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | PRO | 0 | -0.033 | -0.015 | 40.851 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | THR | 0 | -0.023 | -0.002 | 44.185 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | ARG | 1 | 0.800 | 0.857 | 47.650 | 5.788 | 5.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | ASN | 0 | -0.006 | -0.013 | 45.391 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | PHE | 0 | -0.031 | -0.019 | 39.763 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | SER | 0 | 0.035 | 0.050 | 45.993 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | ASP | -1 | -0.742 | -0.860 | 49.353 | -5.821 | -5.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | GLY | 0 | 0.004 | 0.002 | 46.732 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | TYR | 0 | -0.037 | -0.005 | 47.258 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | PHE | 0 | 0.014 | 0.000 | 48.470 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | GLU | -1 | -0.769 | -0.854 | 50.614 | -5.705 | -5.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | PHE | 0 | -0.046 | -0.018 | 52.174 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | ALA | 0 | 0.009 | 0.016 | 47.676 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | ARG | 1 | 1.038 | 1.010 | 47.930 | 5.832 | 5.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | SER | 0 | -0.067 | -0.009 | 49.128 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | ILE | 0 | -0.052 | -0.034 | 45.143 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | ASP | -1 | -0.758 | -0.876 | 44.514 | -6.638 | -6.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | GLY | 0 | 0.044 | 0.010 | 42.362 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | TYR | 0 | -0.037 | -0.026 | 42.998 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | THR | 0 | -0.030 | -0.024 | 46.111 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | MET | 0 | -0.059 | -0.007 | 39.288 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | GLU | -1 | -0.777 | -0.866 | 42.550 | -7.027 | -7.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | GLY | 0 | -0.043 | -0.015 | 44.143 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | MET | 0 | -0.037 | -0.011 | 45.159 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | LYS | 1 | 0.774 | 0.889 | 37.761 | 7.745 | 7.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | VAL | 0 | -0.013 | -0.007 | 41.384 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | GLN | 0 | -0.032 | -0.023 | 36.752 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | GLN | 0 | -0.060 | -0.034 | 33.882 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | ARG | 1 | 0.852 | 0.950 | 31.363 | 8.370 | 8.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | GLY | 0 | -0.016 | -0.029 | 28.536 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | CYS | -1 | -0.816 | -0.783 | 23.277 | -11.394 | -11.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | PRO | 0 | 0.018 | 0.008 | 20.606 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | TYR | 0 | 0.011 | 0.010 | 17.251 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | CYS | 0 | -0.006 | 0.037 | 21.851 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | ASN | 0 | 0.041 | 0.025 | 24.687 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | MET | 0 | 0.005 | 0.017 | 27.354 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | PRO | 0 | -0.011 | -0.006 | 29.307 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | CYS | 0 | -0.018 | -0.014 | 30.010 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | GLY | 0 | 0.078 | 0.058 | 31.516 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | ASN | 0 | 0.011 | 0.003 | 32.686 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | VAL | 0 | 0.012 | 0.013 | 35.834 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | VAL | 0 | 0.026 | 0.011 | 38.386 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | LEU | 0 | -0.004 | 0.002 | 41.993 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | ASP | -1 | -0.786 | -0.915 | 44.064 | -6.651 | -6.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | ALA | 0 | -0.080 | -0.054 | 45.913 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | GLU | -1 | -0.846 | -0.898 | 47.811 | -6.096 | -6.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | GLY | 0 | -0.022 | 0.002 | 48.159 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | GLN | 0 | -0.056 | -0.034 | 43.486 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | GLU | -1 | -0.843 | -0.913 | 38.825 | -7.695 | -7.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 303 | SER | 0 | -0.024 | -0.025 | 39.024 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 304 | GLU | -1 | -0.819 | -0.899 | 32.060 | -9.197 | -9.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 305 | LEU | 0 | -0.007 | -0.002 | 36.552 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 306 | ASP | -1 | -0.899 | -0.945 | 32.429 | -9.128 | -9.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 307 | TYR | 0 | -0.044 | -0.057 | 35.445 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 308 | GLU | -1 | -0.778 | -0.918 | 33.268 | -8.294 | -8.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 309 | ASN | 0 | 0.020 | 0.020 | 34.538 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 310 | VAL | 0 | 0.038 | 0.015 | 37.835 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 311 | ALA | 0 | 0.001 | 0.014 | 39.844 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 312 | LEU | 0 | -0.052 | -0.039 | 37.770 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 313 | LEU | 0 | 0.020 | 0.009 | 39.408 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 314 | GLY | 0 | 0.067 | 0.026 | 42.931 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 315 | SER | 0 | 0.007 | -0.003 | 44.959 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 316 | ASN | 0 | -0.048 | -0.003 | 43.308 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 317 | LEU | 0 | 0.025 | 0.011 | 44.837 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 318 | GLY | 0 | 0.016 | 0.006 | 47.737 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 319 | ILE | 0 | -0.053 | -0.014 | 47.727 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 320 | GLY | 0 | 0.010 | -0.006 | 48.975 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 321 | LYS | 1 | 0.843 | 0.907 | 50.053 | 5.765 | 5.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 322 | LEU | 0 | 0.060 | 0.039 | 43.120 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 323 | ASN | 0 | 0.046 | 0.031 | 45.695 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 324 | GLU | -1 | -0.816 | -0.904 | 46.999 | -5.860 | -5.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 325 | VAL | 0 | 0.013 | 0.013 | 42.976 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 326 | SER | 0 | -0.006 | -0.020 | 42.459 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 327 | VAL | 0 | 0.021 | 0.037 | 42.433 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 328 | LEU | 0 | -0.058 | -0.019 | 43.138 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 329 | ASN | 0 | -0.018 | -0.014 | 37.221 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 330 | ARG | 1 | 0.872 | 0.926 | 38.415 | 7.171 | 7.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 331 | ILE | 0 | 0.011 | 0.002 | 38.959 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 332 | ALA | 0 | -0.002 | -0.006 | 36.703 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 333 | ASP | -1 | -0.855 | -0.924 | 34.124 | -8.687 | -8.687 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 334 | GLU | -1 | -0.880 | -0.926 | 34.626 | -7.489 | -7.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 335 | MET | 0 | -0.020 | -0.014 | 36.628 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 336 | GLY | 0 | 0.026 | 0.023 | 32.915 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 337 | MET | 0 | -0.077 | -0.032 | 33.275 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 338 | ASP | -1 | -0.733 | -0.853 | 32.372 | -8.680 | -8.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 339 | THR | 0 | 0.019 | 0.002 | 33.893 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 340 | ILE | 0 | -0.027 | -0.008 | 32.869 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 341 | SER | 0 | -0.017 | -0.055 | 35.274 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 342 | LEU | 0 | 0.014 | 0.031 | 37.173 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 343 | GLY | 0 | 0.046 | 0.018 | 39.477 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 344 | VAL | 0 | -0.055 | -0.035 | 39.604 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 345 | SER | 0 | -0.007 | -0.022 | 40.061 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 346 | ILE | 0 | 0.002 | -0.003 | 42.701 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 347 | ALA | 0 | 0.003 | 0.003 | 44.834 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 348 | HIS | 0 | -0.035 | -0.004 | 44.987 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 349 | VAL | 0 | 0.032 | 0.008 | 46.824 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 350 | MET | 0 | -0.026 | 0.019 | 48.967 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 351 | GLU | -1 | -0.709 | -0.811 | 49.981 | -5.878 | -5.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 352 | ALA | 0 | -0.003 | -0.014 | 50.760 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 353 | VAL | 0 | -0.029 | 0.005 | 52.584 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 354 | GLU | -1 | -0.857 | -0.935 | 54.779 | -5.443 | -5.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 355 | ARG | 1 | 0.805 | 0.898 | 52.808 | 5.754 | 5.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 356 | GLY | 0 | -0.014 | 0.002 | 57.135 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 357 | ILE | 0 | -0.079 | -0.031 | 53.341 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 358 | LEU | 0 | -0.026 | -0.011 | 50.334 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 359 | LYS | 1 | 0.938 | 0.948 | 55.012 | 5.077 | 5.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 360 | GLU | -1 | -0.937 | -0.969 | 53.708 | -5.564 | -5.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 361 | GLY | 0 | 0.068 | 0.030 | 52.796 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 362 | PRO | 0 | -0.050 | -0.010 | 49.859 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 363 | THR | 0 | 0.030 | 0.013 | 53.018 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 364 | PHE | 0 | 0.004 | -0.030 | 48.662 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 365 | GLY | 0 | -0.046 | -0.019 | 51.727 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 366 | ASP | -1 | -0.858 | -0.924 | 53.151 | -5.606 | -5.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 367 | PHE | 0 | 0.038 | 0.001 | 47.687 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 368 | LYS | 1 | 0.924 | 0.966 | 50.237 | 5.396 | 5.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 369 | GLY | 0 | 0.064 | 0.021 | 51.403 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 370 | ALA | 0 | -0.011 | -0.004 | 47.280 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 371 | LYS | 1 | 0.796 | 0.874 | 46.665 | 6.098 | 6.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 372 | GLN | 0 | -0.075 | -0.042 | 46.821 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 373 | LEU | 0 | 0.053 | 0.021 | 46.120 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 374 | ALA | 0 | 0.021 | 0.009 | 42.743 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 375 | LEU | 0 | -0.017 | -0.007 | 42.729 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 376 | ASP | -1 | -0.861 | -0.932 | 44.229 | -6.200 | -6.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 377 | ILE | 0 | -0.032 | -0.011 | 40.329 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 378 | ALA | 0 | -0.015 | -0.008 | 39.749 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 379 | TYR | 0 | -0.014 | -0.022 | 40.265 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 380 | ARG | 1 | 0.724 | 0.848 | 38.213 | 7.381 | 7.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 381 | LYS | 1 | 0.936 | 0.984 | 43.894 | 5.964 | 5.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 382 | GLY | 0 | 0.017 | -0.004 | 47.631 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 383 | GLU | -1 | -0.940 | -0.971 | 48.157 | -5.781 | -5.781 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 384 | LEU | 0 | 0.038 | 0.026 | 48.064 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 385 | GLY | 0 | 0.052 | 0.027 | 46.199 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 386 | ASN | 0 | -0.043 | -0.041 | 43.779 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 387 | LEU | 0 | -0.027 | -0.008 | 43.216 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 388 | ALA | 0 | 0.069 | 0.021 | 43.585 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 389 | ALA | 0 | 0.004 | 0.021 | 40.061 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 390 | GLU | -1 | -0.823 | -0.892 | 38.832 | -7.598 | -7.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 391 | GLY | 0 | 0.044 | 0.036 | 38.594 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 392 | VAL | 0 | -0.032 | -0.028 | 39.559 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 393 | LYS | 1 | 0.855 | 0.930 | 37.974 | 7.497 | 7.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 394 | ALA | 0 | 0.022 | 0.008 | 39.803 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 395 | MET | 0 | -0.027 | 0.003 | 41.716 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 396 | ALA | 0 | 0.019 | 0.005 | 44.286 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 397 | GLU | -1 | -0.907 | -0.943 | 42.372 | -6.717 | -6.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 398 | LYS | 1 | 0.883 | 0.952 | 45.826 | 6.125 | 6.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 399 | LEU | 0 | -0.018 | -0.009 | 48.022 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 400 | GLY | 0 | 0.022 | 0.025 | 49.433 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 401 | THR | 0 | -0.019 | -0.031 | 48.006 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 402 | HIS | 0 | 0.011 | -0.010 | 43.841 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 403 | ASP | -1 | -0.904 | -0.950 | 46.467 | -5.987 | -5.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 404 | PHE | 0 | 0.003 | -0.003 | 47.291 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 405 | ALA | 0 | 0.018 | 0.027 | 43.238 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 406 | MET | 0 | -0.004 | 0.011 | 41.645 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 407 | HIS | 0 | 0.015 | 0.001 | 37.572 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 408 | VAL | 0 | 0.027 | 0.011 | 34.911 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 409 | LYS | 1 | 0.814 | 0.890 | 30.576 | 8.752 | 8.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 410 | GLY | 0 | 0.007 | -0.002 | 33.874 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 411 | LEU | 0 | -0.048 | 0.002 | 30.260 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 412 | GLU | -1 | -0.777 | -0.866 | 34.280 | -7.821 | -7.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 413 | VAL | 0 | -0.011 | -0.008 | 35.259 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 414 | SER | 0 | 0.014 | -0.007 | 33.721 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 415 | GLY | 0 | 0.047 | 0.015 | 36.302 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 416 | TYR | 0 | -0.023 | -0.009 | 34.837 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 417 | ASN | 0 | -0.031 | -0.025 | 39.428 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 418 | CYS | 0 | -0.020 | -0.017 | 39.691 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 419 | TYR | 0 | -0.027 | -0.014 | 42.422 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 420 | ILE | 0 | 0.010 | 0.003 | 45.567 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 421 | TYR | 0 | -0.035 | -0.034 | 40.884 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 422 | PRO | 0 | 0.028 | 0.004 | 40.799 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 423 | ALA | 0 | 0.009 | 0.009 | 36.234 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 424 | MET | 0 | -0.039 | -0.001 | 33.675 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 425 | ALA | 0 | 0.020 | 0.010 | 36.477 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 426 | LEU | 0 | 0.017 | 0.019 | 34.491 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 427 | ALA | 0 | -0.022 | 0.004 | 32.358 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 428 | TYR | 0 | -0.033 | -0.047 | 32.280 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 429 | GLY | 0 | 0.014 | 0.013 | 34.063 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 430 | THR | 0 | -0.044 | -0.059 | 31.060 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 431 | SER | 0 | -0.076 | -0.027 | 28.817 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 432 | ALA | 0 | 0.009 | -0.013 | 24.767 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 433 | ILE | 0 | -0.067 | -0.027 | 24.794 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 434 | GLY | 0 | 0.060 | 0.034 | 27.532 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 435 | ALA | 0 | -0.023 | 0.007 | 30.741 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 436 | HIS | 0 | 0.039 | 0.006 | 28.669 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 437 | HIS | 0 | 0.054 | 0.069 | 30.961 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 438 | LYS | 1 | 0.779 | 0.891 | 22.676 | 11.717 | 11.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 439 | GLU | -1 | -0.723 | -0.823 | 25.154 | -11.246 | -11.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 440 | ALA | 0 | 0.031 | 0.002 | 27.015 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 441 | TRP | 0 | -0.016 | -0.008 | 30.025 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 442 | VAL | 0 | 0.032 | 0.010 | 32.323 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 443 | ILE | 0 | 0.020 | 0.007 | 34.339 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 444 | ALA | 0 | 0.038 | 0.020 | 35.510 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 445 | TRP | 0 | -0.019 | -0.017 | 35.327 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 446 | GLU | -1 | -0.833 | -0.913 | 37.287 | -7.495 | -7.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 447 | ILE | 0 | -0.028 | -0.011 | 40.088 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 448 | GLY | 0 | -0.001 | 0.014 | 40.256 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 449 | THR | 0 | -0.032 | -0.004 | 40.800 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 450 | ALA | 0 | 0.051 | 0.011 | 36.716 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 451 | PRO | 0 | -0.028 | -0.005 | 36.802 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 452 | ILE | 0 | -0.014 | -0.013 | 35.281 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 453 | GLU | 0 | 0.021 | -0.003 | 35.731 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 454 | GLY | 0 | -0.010 | 0.018 | 38.005 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 455 | GLU | -1 | -0.772 | -0.873 | 38.903 | -6.888 | -6.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 456 | LYS | 1 | 0.798 | 0.918 | 41.904 | 6.379 | 6.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 457 | ALA | 0 | 0.081 | 0.035 | 42.599 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 458 | GLU | -1 | -0.785 | -0.882 | 44.554 | -6.600 | -6.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 459 | LYS | 1 | 0.727 | 0.837 | 45.494 | 6.894 | 6.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 460 | VAL | 0 | 0.020 | 0.017 | 47.695 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 461 | GLU | -1 | -0.793 | -0.881 | 48.527 | -5.772 | -5.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 462 | TYR | 0 | -0.002 | 0.007 | 43.722 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 463 | LYS | 1 | 0.827 | 0.885 | 48.375 | 5.968 | 5.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 464 | ILE | 0 | -0.010 | 0.005 | 45.817 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 465 | SER | 0 | 0.040 | 0.013 | 43.901 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 466 | TYR | 0 | 0.060 | 0.031 | 42.586 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 467 | ASP | -1 | -0.837 | -0.908 | 41.000 | -7.422 | -7.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 468 | PRO | 0 | 0.070 | 0.032 | 38.764 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 469 | ILE | 0 | 0.008 | 0.003 | 36.227 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 470 | LYS | 1 | 0.783 | 0.861 | 35.615 | 7.173 | 7.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 471 | ALA | 0 | 0.005 | 0.007 | 34.596 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 472 | GLN | 0 | -0.011 | -0.007 | 29.623 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 473 | LYS | 1 | 0.890 | 0.948 | 30.750 | 9.096 | 9.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 474 | VAL | 0 | -0.004 | 0.001 | 30.655 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 475 | VAL | 0 | 0.020 | 0.014 | 26.792 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 476 | GLU | -1 | -0.865 | -0.930 | 26.314 | -10.281 | -10.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 477 | LEU | 0 | -0.038 | -0.024 | 25.729 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 478 | GLN | 0 | 0.070 | 0.070 | 25.453 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 479 | ARG | 1 | 0.867 | 0.911 | 22.033 | 11.317 | 11.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 480 | LEU | 0 | -0.004 | 0.012 | 20.756 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 481 | ARG | 1 | 0.810 | 0.884 | 21.278 | 9.789 | 9.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 482 | GLY | 0 | 0.007 | 0.008 | 22.894 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 483 | GLY | 0 | 0.047 | 0.030 | 19.303 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 484 | LEU | 0 | 0.036 | 0.015 | 15.643 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 485 | PHE | 0 | -0.002 | -0.003 | 16.576 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 486 | GLU | -1 | -0.786 | -0.869 | 18.208 | -12.881 | -12.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 487 | MET | 0 | -0.041 | -0.012 | 13.793 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 488 | LEU | 0 | -0.009 | 0.010 | 12.485 | -1.167 | -1.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 489 | THR | 0 | -0.053 | -0.016 | 12.043 | -0.949 | -0.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 490 | ALA | 0 | 0.048 | 0.001 | 15.474 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 491 | CYS | 0 | -0.037 | -0.018 | 18.161 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 492 | ARG | 1 | 0.997 | 1.009 | 21.976 | 10.984 | 10.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 493 | LEU | 0 | -0.009 | -0.010 | 23.706 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 494 | PRO | 0 | 0.062 | 0.010 | 23.693 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 495 | TRP | 0 | -0.002 | 0.011 | 24.446 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 496 | VAL | 0 | -0.068 | -0.045 | 26.556 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 497 | GLU | -1 | -0.917 | -0.960 | 29.110 | -8.808 | -8.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 498 | VAL | 0 | -0.063 | -0.034 | 29.077 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 499 | GLY | 0 | -0.003 | 0.012 | 29.979 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 500 | LEU | 0 | -0.092 | -0.021 | 22.846 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 501 | SER | 0 | 0.022 | 0.002 | 25.020 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 502 | LEU | 0 | 0.038 | -0.002 | 22.401 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 503 | ASP | -1 | -0.854 | -0.929 | 20.763 | -13.609 | -13.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 504 | TYR | 0 | -0.079 | -0.069 | 19.870 | -0.950 | -0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 505 | TYR | 0 | -0.027 | -0.006 | 16.891 | -1.015 | -1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 506 | PRO | 0 | 0.057 | 0.024 | 15.152 | -1.340 | -1.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 507 | LYS | 1 | 0.914 | 0.980 | 14.591 | 13.051 | 13.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 508 | LEU | 0 | 0.018 | 0.010 | 14.431 | -1.170 | -1.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 509 | LEU | 0 | 0.016 | 0.012 | 9.429 | -1.684 | -1.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 510 | LYS | 1 | 0.845 | 0.930 | 9.841 | 22.963 | 22.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 511 | ALA | 0 | 0.001 | -0.001 | 10.280 | -2.381 | -2.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 512 | ILE | 0 | -0.036 | -0.002 | 7.530 | -2.089 | -2.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 513 | THR | 0 | 0.029 | -0.016 | 5.708 | -3.539 | -3.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 514 | GLY | 0 | 0.011 | 0.018 | 5.227 | -7.169 | -7.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 515 | VAL | 0 | -0.030 | -0.015 | 5.867 | 2.162 | 2.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 516 | THR | 0 | -0.023 | -0.016 | 8.459 | 1.307 | 1.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 517 | TYR | 0 | 0.000 | -0.001 | 8.938 | -1.256 | -1.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 518 | THR | 0 | -0.024 | -0.038 | 13.972 | 1.025 | 1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 519 | TRP | 0 | 0.011 | -0.025 | 17.249 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 520 | ASP | -1 | -0.844 | -0.927 | 19.638 | -12.984 | -12.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 521 | ASP | -1 | -0.834 | -0.885 | 14.597 | -18.131 | -18.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 522 | LEU | 0 | -0.045 | -0.024 | 13.873 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 523 | TYR | 0 | -0.019 | -0.010 | 16.671 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 524 | LYS | 1 | 0.895 | 0.953 | 17.432 | 15.540 | 15.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 525 | ALA | 0 | -0.011 | -0.010 | 14.199 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 526 | ALA | 0 | 0.012 | 0.005 | 16.075 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 527 | ASP | -1 | -0.767 | -0.856 | 18.803 | -11.763 | -11.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 528 | ARG | 1 | 0.802 | 0.896 | 14.235 | 17.962 | 17.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 529 | VAL | 0 | 0.017 | 0.014 | 15.998 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 530 | TYR | 0 | -0.024 | -0.049 | 18.676 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 531 | SER | 0 | 0.006 | -0.002 | 22.237 | 0.641 | 0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 532 | LEU | 0 | -0.009 | 0.007 | 16.458 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 533 | ILE | 0 | -0.006 | -0.006 | 19.993 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 534 | ARG | 1 | 0.744 | 0.841 | 22.225 | 9.907 | 9.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 535 | ALA | 0 | 0.037 | 0.014 | 22.859 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 536 | TYR | 0 | -0.045 | -0.042 | 22.049 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 537 | TRP | 0 | -0.049 | -0.015 | 24.133 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 538 | VAL | 0 | -0.015 | 0.000 | 27.467 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 539 | ARG | 1 | 0.769 | 0.863 | 21.472 | 11.606 | 11.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 540 | GLU | -1 | -0.751 | -0.861 | 25.584 | -10.045 | -10.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 541 | PHE | 0 | -0.064 | -0.030 | 28.695 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 542 | ASN | 0 | -0.036 | -0.021 | 31.291 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 543 | GLY | 0 | 0.023 | 0.017 | 32.040 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 544 | LYS | 1 | 0.888 | 0.949 | 33.604 | 7.344 | 7.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 545 | TRP | 0 | 0.017 | -0.007 | 31.290 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 546 | ASP | -1 | -0.874 | -0.938 | 35.331 | -7.340 | -7.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 547 | ARG | 1 | 0.835 | 0.869 | 36.565 | 7.381 | 7.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 548 | LYS | 1 | 0.895 | 0.952 | 37.940 | 6.793 | 6.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 549 | MET | 0 | -0.014 | 0.003 | 34.439 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 550 | ASP | -1 | -0.755 | -0.786 | 32.977 | -9.137 | -9.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 551 | TYR | 0 | -0.040 | -0.039 | 35.912 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 552 | PRO | 0 | -0.026 | -0.001 | 38.964 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 553 | PRO | 0 | 0.024 | 0.024 | 39.704 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 554 | LYS | 1 | 0.886 | 0.936 | 42.436 | 6.136 | 6.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 555 | ARG | 1 | 0.769 | 0.847 | 46.044 | 6.237 | 6.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 556 | TRP | 0 | 0.012 | -0.009 | 39.250 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 557 | PHE | 0 | -0.001 | 0.007 | 42.777 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 558 | THR | 0 | -0.059 | -0.032 | 48.158 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 559 | GLU | -1 | -0.833 | -0.888 | 50.277 | -5.799 | -5.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 560 | GLY | 0 | 0.015 | 0.004 | 50.297 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 561 | LEU | 0 | -0.006 | 0.015 | 48.151 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 562 | LYS | 1 | 0.788 | 0.872 | 51.601 | 6.028 | 6.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 563 | SER | 0 | -0.080 | -0.062 | 53.449 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 564 | GLY | 0 | 0.068 | 0.026 | 53.847 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 565 | PRO | 0 | -0.051 | -0.029 | 53.225 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 566 | HIS | 1 | 0.848 | 0.906 | 50.243 | 6.035 | 6.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 567 | LYS | 1 | 0.912 | 0.976 | 53.227 | 5.246 | 5.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 568 | GLY | 0 | -0.019 | -0.007 | 54.556 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 569 | GLU | -1 | -0.882 | -0.923 | 51.195 | -5.950 | -5.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 570 | HIS | 1 | 0.871 | 0.925 | 49.074 | 5.921 | 5.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 571 | LEU | 0 | -0.001 | 0.018 | 42.923 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 572 | ASP | -1 | -0.835 | -0.920 | 47.135 | -6.047 | -6.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 573 | GLU | -1 | -0.905 | -0.956 | 45.978 | -6.406 | -6.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 574 | LYS | 1 | 0.862 | 0.952 | 45.590 | 6.460 | 6.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 575 | LYS | 1 | 0.939 | 0.937 | 45.714 | 6.077 | 6.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 576 | TYR | 0 | -0.023 | -0.017 | 37.639 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 577 | ASP | -1 | -0.813 | -0.888 | 41.165 | -7.213 | -7.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 578 | GLU | -1 | -0.917 | -0.963 | 41.426 | -6.735 | -6.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 579 | LEU | 0 | -0.023 | -0.010 | 38.274 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 580 | LEU | 0 | -0.043 | -0.014 | 35.668 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 581 | SER | 0 | 0.019 | -0.009 | 36.540 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 582 | GLU | -1 | -0.807 | -0.857 | 36.232 | -8.363 | -8.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 583 | TYR | 0 | -0.042 | -0.050 | 28.951 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 584 | TYR | 0 | -0.034 | -0.045 | 32.231 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 585 | ARG | 1 | 0.823 | 0.881 | 32.578 | 8.289 | 8.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 586 | ILE | 0 | -0.071 | -0.036 | 29.782 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 587 | ARG | 1 | 0.801 | 0.884 | 24.787 | 10.705 | 10.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 588 | GLY | 0 | 0.038 | 0.047 | 28.119 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 589 | TRP | 0 | -0.055 | -0.040 | 26.195 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 590 | ASP | -1 | -0.767 | -0.879 | 31.361 | -8.561 | -8.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 591 | GLU | -1 | -0.767 | -0.849 | 34.442 | -7.775 | -7.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 592 | ARG | 1 | 0.787 | 0.870 | 34.888 | 8.409 | 8.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 593 | GLY | 0 | 0.040 | 0.012 | 32.908 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 594 | ILE | 0 | -0.030 | -0.013 | 29.945 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 595 | PRO | 0 | -0.022 | -0.012 | 25.679 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 596 | LYS | 1 | 0.914 | 0.982 | 28.259 | 8.739 | 8.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 597 | LYS | 1 | 0.851 | 0.900 | 27.660 | 8.685 | 8.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 598 | GLU | -1 | -0.921 | -0.951 | 26.679 | -11.044 | -11.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 599 | THR | 0 | -0.008 | -0.034 | 25.479 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 600 | LEU | 0 | -0.026 | -0.013 | 23.004 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 601 | LYS | 1 | 0.876 | 0.945 | 21.833 | 10.707 | 10.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 602 | GLU | -1 | -0.900 | -0.930 | 21.437 | -12.945 | -12.945 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 603 | LEU | 0 | -0.039 | -0.028 | 19.974 | -0.768 | -0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 604 | ASP | -1 | -0.832 | -0.886 | 16.281 | -17.433 | -17.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 605 | LEU | 0 | -0.023 | -0.017 | 17.128 | -0.825 | -0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 606 | ASP | -1 | -0.792 | -0.901 | 19.655 | -12.346 | -12.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 607 | PHE | 0 | -0.055 | -0.027 | 16.448 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 608 | VAL | 0 | 0.004 | -0.002 | 20.438 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 609 | ILE | 0 | 0.000 | 0.024 | 22.633 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 610 | PRO | 0 | 0.023 | 0.003 | 24.116 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 611 | GLU | -1 | -0.842 | -0.886 | 22.258 | -11.304 | -11.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 612 | LEU | 0 | -0.002 | 0.006 | 26.143 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 613 | GLU | -1 | -0.862 | -0.951 | 28.544 | -9.108 | -9.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 614 | LYS | 1 | 0.866 | 0.939 | 26.920 | 10.164 | 10.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 615 | VAL | 0 | -0.049 | -0.007 | 30.495 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 616 | THR | 0 | -0.013 | -0.006 | 31.935 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 617 | ASN | 0 | 0.012 | 0.023 | 33.441 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 618 | A | 618 | LEU | 0 | 0.029 | 0.012 | 28.627 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 619 | A | 619 | GLU | -2 | -1.729 | -1.847 | 32.106 | -17.157 | -17.157 | 0.000 | 0.000 | 0.000 | 0.000 |