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: 4QKMN
Calculation Name: 1JAK-A-Xray547
Preferred Name: B-N-acetylhexosaminidase
Target Type: SINGLE PROTEIN
Ligand Name: (2r,3r,4s,5r)-2-acetamido-3,4-dihydroxy-5-hydroxymethyl-piperidine | sulfate ion | glycerol | chloride ion
Ligand 3-letter code: IFG | SO4 | GOL | CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1JAK
Chain ID: A
ChEMBL ID: CHEMBL1075027
UniProt ID: O85361
Base Structure: X-ray
Registration Date: 2025-10-03
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 | 498 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9914296.398049 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9725332.886469 |
| FMO2-HF: Total energy | -188963.51158 |
| FMO2-MP2: Total energy | -189525.754345 |
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:ASP)
Summations of interaction energy for
fragment #1(A:8:ASP)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -39.72 | -36.937 | 14.145 | -6.906 | -10.023 | 0.05 |
Interaction energy analysis for fragmet #1(A:8:ASP)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 10 | LYS | 0 | 0.087 | 0.059 | 3.922 | 1.977 | 3.881 | -0.009 | -0.811 | -1.084 | -0.001 |
| 4 | A | 11 | ALA | 0 | 0.001 | 0.001 | 3.843 | 2.645 | 3.094 | 0.000 | -0.087 | -0.362 | 0.000 |
| 5 | A | 12 | PRO | 0 | -0.013 | 0.005 | 2.225 | -5.563 | -2.354 | 5.481 | -4.612 | -4.078 | 0.003 |
| 6 | A | 13 | VAL | 0 | 0.005 | -0.003 | 1.891 | -14.759 | -17.973 | 8.663 | -1.181 | -4.268 | 0.047 |
| 7 | A | 14 | ARG | 1 | 0.855 | 0.923 | 3.978 | -16.016 | -15.581 | 0.010 | -0.215 | -0.231 | 0.001 |
| 8 | A | 15 | PRO | 0 | 0.012 | 0.011 | 5.987 | 1.078 | 1.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 16 | THR | 0 | 0.026 | 0.018 | 8.572 | 1.103 | 1.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 17 | PRO | 0 | -0.013 | -0.022 | 9.768 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 18 | LEU | 0 | -0.008 | 0.006 | 12.681 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 19 | ASP | -1 | -0.849 | -0.929 | 16.039 | 1.928 | 1.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 20 | ARG | 1 | 0.878 | 0.949 | 10.589 | -3.328 | -3.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 21 | VAL | 0 | -0.022 | -0.011 | 14.810 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 22 | ILE | 0 | -0.008 | 0.009 | 17.595 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 23 | PRO | 0 | -0.016 | -0.018 | 20.753 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 24 | ALA | 0 | 0.009 | 0.014 | 21.743 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 25 | PRO | 0 | -0.006 | 0.011 | 21.024 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 26 | ALA | 0 | -0.029 | -0.020 | 24.013 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 27 | SER | 0 | -0.022 | 0.000 | 26.126 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 28 | VAL | 0 | -0.005 | -0.021 | 19.478 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 29 | ASP | -1 | -0.897 | -0.933 | 22.521 | 1.234 | 1.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 30 | PRO | 0 | -0.022 | -0.009 | 17.549 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 31 | GLY | 0 | 0.034 | 0.000 | 19.109 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 32 | GLY | 0 | -0.013 | -0.001 | 19.515 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 33 | ALA | 0 | -0.028 | -0.016 | 16.230 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 34 | PRO | 0 | 0.008 | -0.008 | 12.281 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 35 | TYR | 0 | 0.008 | 0.035 | 15.240 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 36 | ARG | 1 | 0.952 | 0.953 | 11.142 | -1.951 | -1.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 37 | ILE | 0 | 0.029 | 0.033 | 15.315 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 38 | THR | 0 | 0.008 | -0.002 | 15.704 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 39 | ARG | 1 | 1.027 | 1.004 | 18.188 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 40 | GLY | 0 | -0.024 | 0.001 | 20.502 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 41 | THR | 0 | -0.042 | -0.022 | 20.285 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 42 | HIS | 0 | -0.044 | -0.036 | 22.820 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 43 | ILE | 0 | 0.032 | 0.024 | 23.120 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 44 | ARG | 1 | 0.804 | 0.905 | 26.505 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 45 | VAL | 0 | 0.061 | 0.032 | 29.560 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 46 | ASP | -1 | -0.743 | -0.864 | 31.777 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 47 | ASP | -1 | -0.820 | -0.898 | 35.381 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 48 | SER | 0 | 0.011 | 0.008 | 37.202 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 49 | ARG | 1 | 0.963 | 0.962 | 37.081 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 50 | GLU | -1 | -0.934 | -0.979 | 35.885 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 51 | ALA | 0 | 0.049 | 0.026 | 32.961 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 52 | ARG | 1 | 0.809 | 0.895 | 31.629 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 53 | ARG | 1 | 1.005 | 1.012 | 31.260 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 54 | VAL | 0 | 0.011 | 0.014 | 27.773 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 55 | GLY | 0 | 0.016 | 0.000 | 27.326 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 56 | ASP | -1 | -0.919 | -0.973 | 26.686 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 57 | TYR | 0 | 0.017 | 0.024 | 24.738 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 58 | LEU | 0 | 0.016 | 0.004 | 21.000 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 59 | ALA | 0 | -0.018 | -0.019 | 22.209 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 60 | ASP | -1 | -0.885 | -0.942 | 22.760 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 61 | LEU | 0 | -0.039 | -0.017 | 20.288 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 62 | LEU | 0 | -0.001 | 0.005 | 16.856 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 63 | ARG | 1 | 0.803 | 0.907 | 18.435 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 64 | PRO | 0 | -0.009 | 0.008 | 19.377 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 65 | ALA | 0 | 0.069 | 0.060 | 14.339 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 66 | THR | 0 | -0.041 | -0.059 | 14.682 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 67 | GLY | 0 | 0.027 | 0.022 | 16.278 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 68 | TYR | 0 | -0.074 | -0.036 | 15.662 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 69 | ARG | 1 | 0.986 | 0.984 | 20.824 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 70 | LEU | 0 | 0.030 | 0.026 | 19.893 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 71 | PRO | 0 | -0.045 | -0.002 | 24.229 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 72 | VAL | 0 | 0.058 | 0.033 | 27.848 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 73 | THR | 0 | -0.034 | -0.028 | 29.659 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 74 | ALA | 0 | 0.005 | 0.010 | 32.290 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 75 | HIS | 0 | -0.013 | -0.008 | 34.343 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 76 | GLY | 0 | 0.038 | 0.022 | 33.037 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 77 | HIS | 0 | 0.010 | -0.001 | 30.253 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 78 | GLY | 0 | -0.007 | -0.002 | 27.362 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 79 | GLY | 0 | 0.031 | 0.017 | 23.435 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 80 | ILE | 0 | 0.025 | 0.018 | 19.768 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 81 | ARG | 1 | 0.799 | 0.893 | 23.979 | -0.556 | -0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 82 | LEU | 0 | 0.019 | 0.019 | 25.366 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 83 | ARG | 1 | 0.878 | 0.925 | 28.741 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 84 | LEU | 0 | 0.029 | 0.017 | 31.942 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 85 | ALA | 0 | -0.040 | -0.030 | 34.777 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 86 | GLY | 0 | -0.009 | 0.000 | 36.475 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 87 | GLY | 0 | 0.034 | 0.004 | 35.035 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 88 | PRO | 0 | -0.003 | 0.012 | 33.938 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 89 | TYR | 0 | -0.005 | -0.031 | 31.060 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 90 | GLY | 0 | 0.057 | 0.031 | 33.988 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 91 | ASP | -1 | -0.869 | -0.936 | 35.901 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 92 | GLU | -1 | -0.762 | -0.849 | 32.409 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 93 | GLY | 0 | 0.082 | 0.052 | 30.285 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 94 | TYR | 0 | -0.171 | -0.105 | 23.736 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 95 | ARG | 1 | 0.850 | 0.913 | 26.691 | -0.717 | -0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 96 | LEU | 0 | -0.036 | -0.023 | 19.944 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 97 | ASP | -1 | -0.764 | -0.838 | 23.061 | 0.954 | 0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 98 | SER | 0 | -0.034 | -0.041 | 17.459 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 99 | GLY | 0 | 0.080 | 0.044 | 19.002 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 100 | PRO | 0 | -0.048 | -0.037 | 18.600 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 101 | ALA | 0 | -0.025 | -0.006 | 20.213 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 102 | GLY | 0 | -0.005 | -0.007 | 21.786 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 103 | VAL | 0 | 0.010 | 0.009 | 18.984 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 104 | THR | 0 | -0.065 | -0.040 | 22.054 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 105 | ILE | 0 | 0.016 | 0.029 | 22.786 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 106 | THR | 0 | -0.023 | -0.016 | 26.354 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 107 | ALA | 0 | 0.037 | 0.031 | 29.861 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 108 | ARG | 1 | 0.903 | 0.959 | 32.079 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 109 | LYS | 1 | 0.870 | 0.917 | 34.481 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 110 | ALA | 0 | 0.029 | 0.009 | 32.919 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 111 | ALA | 0 | 0.060 | 0.036 | 31.426 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 112 | GLY | 0 | 0.065 | 0.048 | 30.190 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 113 | LEU | 0 | -0.074 | -0.049 | 28.359 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 114 | PHE | 0 | 0.010 | 0.012 | 26.798 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 115 | HIS | 0 | -0.025 | -0.033 | 25.823 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 116 | GLY | 0 | 0.054 | 0.030 | 24.073 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 117 | VAL | 0 | -0.053 | -0.031 | 22.153 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 118 | GLN | 0 | 0.005 | -0.008 | 20.987 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 119 | THR | 0 | 0.016 | 0.012 | 19.421 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 120 | LEU | 0 | 0.000 | -0.007 | 17.423 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 121 | ARG | 1 | 0.843 | 0.916 | 16.490 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 122 | GLN | 0 | 0.045 | 0.023 | 14.736 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 123 | LEU | 0 | -0.016 | 0.005 | 13.318 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 124 | LEU | 0 | -0.035 | -0.002 | 12.130 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 125 | PRO | 0 | -0.028 | 0.007 | 7.587 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 126 | PRO | 0 | 0.053 | 0.013 | 7.279 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 127 | ALA | 0 | -0.014 | -0.009 | 8.361 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 128 | VAL | 0 | -0.047 | -0.034 | 10.162 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 129 | GLU | -1 | -0.777 | -0.859 | 13.306 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 130 | LYS | 1 | 0.902 | 0.970 | 12.030 | 1.913 | 1.913 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 131 | ASP | -1 | -0.846 | -0.924 | 15.209 | -1.021 | -1.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 132 | SER | 0 | -0.030 | -0.022 | 16.333 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 133 | ALA | 0 | -0.015 | -0.001 | 15.365 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 134 | GLN | 0 | -0.043 | -0.024 | 10.407 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 135 | PRO | 0 | -0.037 | -0.035 | 8.942 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 136 | GLY | 0 | -0.012 | 0.028 | 9.515 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 137 | PRO | 0 | -0.013 | -0.039 | 6.143 | -0.819 | -0.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 138 | TRP | 0 | 0.005 | 0.021 | 9.034 | 0.674 | 0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 139 | LEU | 0 | -0.082 | -0.047 | 8.219 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 140 | VAL | 0 | 0.043 | 0.021 | 11.768 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 141 | ALA | 0 | 0.014 | 0.006 | 13.083 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 142 | GLY | 0 | 0.024 | 0.026 | 14.239 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 143 | GLY | 0 | 0.026 | 0.026 | 17.365 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 144 | THR | 0 | -0.017 | -0.040 | 20.578 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 145 | ILE | 0 | -0.023 | 0.007 | 19.018 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 146 | GLU | -1 | -0.851 | -0.918 | 23.389 | 0.632 | 0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 147 | ASP | -1 | -0.738 | -0.841 | 25.365 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 148 | THR | 0 | -0.033 | -0.036 | 27.588 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 149 | PRO | 0 | -0.037 | 0.011 | 30.337 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 150 | ARG | 1 | 0.788 | 0.884 | 31.899 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 151 | TYR | 0 | 0.024 | 0.020 | 33.839 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 152 | ALA | 0 | 0.031 | 0.015 | 34.832 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 153 | TRP | 0 | -0.045 | -0.027 | 37.297 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 154 | ARG | 1 | 0.765 | 0.853 | 30.755 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 155 | SER | 0 | -0.004 | -0.039 | 33.736 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 156 | ALA | 0 | 0.023 | 0.025 | 30.882 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 157 | MET | 0 | -0.058 | -0.018 | 33.029 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 158 | LEU | 0 | 0.024 | 0.018 | 33.038 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 159 | ASP | -1 | -0.744 | -0.868 | 35.621 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 160 | VAL | 0 | -0.010 | 0.019 | 37.314 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 161 | SER | 0 | 0.012 | -0.006 | 39.363 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 162 | ARG | 1 | 0.738 | 0.859 | 40.040 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 163 | HIS | 1 | 0.837 | 0.916 | 37.244 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 164 | PHE | 0 | -0.003 | 0.011 | 38.814 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 165 | PHE | 0 | 0.047 | 0.028 | 33.399 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 166 | GLY | 0 | 0.060 | 0.039 | 36.173 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 167 | VAL | 0 | 0.002 | -0.018 | 35.539 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 168 | ASP | -1 | -0.871 | -0.953 | 32.109 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 169 | GLU | -1 | -0.842 | -0.919 | 31.010 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 170 | VAL | 0 | 0.010 | 0.007 | 31.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 171 | LYS | 1 | 0.799 | 0.915 | 30.950 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 172 | ARG | 1 | 0.830 | 0.891 | 24.950 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 173 | TYR | 0 | 0.042 | 0.014 | 26.989 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 174 | ILE | 0 | -0.014 | -0.009 | 28.405 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 175 | ASP | -1 | -0.789 | -0.869 | 25.078 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 176 | ARG | 1 | 0.732 | 0.861 | 21.694 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 177 | VAL | 0 | 0.028 | 0.009 | 24.346 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 178 | ALA | 0 | 0.000 | -0.002 | 26.430 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 179 | ARG | 1 | 0.755 | 0.853 | 18.095 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 180 | TYR | 0 | 0.013 | 0.004 | 18.937 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 181 | LYS | 1 | 0.854 | 0.940 | 22.664 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 182 | TYR | 0 | 0.001 | -0.012 | 27.332 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 183 | ASN | 0 | -0.033 | -0.039 | 30.426 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 184 | LYS | 1 | 0.832 | 0.945 | 33.566 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 185 | LEU | 0 | 0.009 | 0.000 | 33.200 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 186 | HIS | 1 | 0.806 | 0.875 | 35.857 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 187 | LEU | 0 | -0.021 | -0.012 | 36.709 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 188 | HIS | 1 | 0.859 | 0.899 | 39.734 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 189 | LEU | 0 | -0.038 | -0.008 | 42.000 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 190 | SER | 0 | 0.019 | 0.010 | 44.229 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 191 | ASP | -1 | -0.754 | -0.846 | 44.859 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 192 | ASP | -1 | -0.798 | -0.883 | 46.978 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 193 | GLN | 0 | -0.025 | -0.042 | 45.139 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 194 | GLY | 0 | 0.017 | 0.014 | 45.957 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 195 | TRP | 0 | 0.000 | -0.003 | 46.704 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 196 | ARG | 1 | 0.732 | 0.849 | 42.854 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 197 | ILE | 0 | -0.023 | -0.002 | 44.715 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 198 | ALA | 0 | 0.013 | 0.001 | 47.166 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 199 | ILE | 0 | -0.045 | -0.011 | 50.024 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 200 | ASP | -1 | -0.911 | -0.973 | 53.348 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 201 | SER | 0 | -0.017 | -0.035 | 56.211 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 202 | TRP | 0 | -0.041 | -0.038 | 56.681 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 203 | PRO | 0 | 0.062 | 0.018 | 55.473 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 204 | ARG | 1 | 0.840 | 0.929 | 54.838 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 205 | LEU | 0 | 0.025 | 0.031 | 52.697 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 206 | ALA | 0 | 0.004 | 0.006 | 50.145 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 207 | THR | 0 | -0.063 | -0.053 | 50.568 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 208 | TYR | 0 | -0.011 | -0.003 | 52.790 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 209 | GLY | 0 | 0.071 | 0.042 | 51.915 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 210 | GLY | 0 | 0.033 | 0.027 | 47.872 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 211 | SER | 0 | -0.100 | -0.066 | 47.092 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 212 | THR | 0 | -0.010 | -0.020 | 46.659 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 213 | GLU | -1 | -0.762 | -0.884 | 40.743 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 214 | VAL | 0 | -0.054 | -0.020 | 41.298 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 215 | GLY | 0 | -0.038 | -0.013 | 41.929 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 216 | GLY | 0 | -0.032 | -0.017 | 43.760 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 217 | GLY | 0 | -0.011 | 0.004 | 44.485 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 218 | PRO | 0 | -0.004 | -0.012 | 43.881 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 219 | GLY | 0 | 0.022 | 0.039 | 43.391 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 220 | GLY | 0 | -0.035 | -0.021 | 43.103 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 221 | TYR | 0 | -0.018 | -0.015 | 44.496 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 222 | TYR | 0 | -0.040 | -0.026 | 38.261 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 223 | THR | 0 | -0.006 | -0.052 | 44.117 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 224 | LYS | 1 | 0.822 | 0.888 | 45.583 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 225 | ALA | 0 | -0.044 | -0.018 | 45.273 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 226 | GLU | -1 | -0.772 | -0.862 | 41.521 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 227 | TYR | 0 | 0.059 | 0.035 | 40.824 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 228 | LYS | 1 | 0.955 | 0.982 | 41.637 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 229 | GLU | -1 | -0.789 | -0.859 | 36.773 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 230 | ILE | 0 | 0.015 | 0.011 | 36.784 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 231 | VAL | 0 | 0.009 | 0.005 | 37.028 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 232 | ARG | 1 | 0.803 | 0.874 | 35.072 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 233 | TYR | 0 | -0.076 | -0.069 | 28.709 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 234 | ALA | 0 | 0.074 | 0.047 | 33.385 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 235 | ALA | 0 | 0.019 | 0.017 | 33.932 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 236 | SER | 0 | -0.160 | -0.092 | 32.766 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 237 | ARG | 1 | 0.821 | 0.882 | 27.811 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 238 | HIS | 0 | -0.070 | -0.032 | 30.761 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 239 | LEU | 0 | -0.023 | 0.003 | 30.823 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 240 | GLU | -1 | -0.769 | -0.875 | 34.483 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 241 | VAL | 0 | -0.015 | -0.013 | 37.826 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 242 | VAL | 0 | -0.025 | -0.010 | 39.581 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 243 | PRO | 0 | -0.002 | 0.006 | 41.452 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 244 | GLU | -1 | -0.742 | -0.845 | 43.331 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 245 | ILE | 0 | -0.016 | -0.005 | 45.294 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 246 | ASP | -1 | -0.771 | -0.866 | 47.257 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 247 | MET | 0 | -0.014 | 0.023 | 49.207 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 248 | PRO | 0 | 0.011 | 0.008 | 52.713 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 249 | GLY | 0 | 0.026 | 0.010 | 52.543 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 250 | HIS | 1 | 0.803 | 0.893 | 46.420 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 251 | THR | 0 | 0.042 | 0.015 | 49.804 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 252 | ASN | 0 | -0.041 | -0.026 | 51.724 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 253 | ALA | 0 | 0.002 | 0.016 | 49.891 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 254 | ALA | 0 | 0.002 | 0.006 | 52.031 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 255 | LEU | 0 | -0.009 | 0.003 | 54.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 256 | ALA | 0 | 0.012 | 0.012 | 54.754 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 257 | SER | 0 | -0.066 | -0.045 | 54.540 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 258 | TYR | 0 | 0.000 | 0.000 | 57.194 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 259 | ALA | 0 | 0.050 | 0.024 | 60.402 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 260 | GLU | -1 | -0.892 | -0.953 | 62.744 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 261 | LEU | 0 | 0.011 | 0.012 | 58.429 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 262 | ASN | 0 | -0.027 | -0.016 | 59.988 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 263 | CYS | 0 | -0.044 | -0.027 | 58.574 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 264 | ASP | -1 | -0.856 | -0.942 | 64.415 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 265 | GLY | 0 | -0.029 | -0.004 | 65.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 266 | VAL | 0 | -0.044 | -0.020 | 63.125 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 267 | ALA | 0 | 0.000 | 0.002 | 59.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 268 | PRO | 0 | -0.011 | 0.004 | 56.632 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 269 | PRO | 0 | -0.017 | -0.017 | 55.004 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 270 | LEU | 0 | 0.035 | 0.030 | 51.237 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 271 | TYR | 0 | -0.029 | 0.000 | 47.637 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 272 | THR | 0 | 0.050 | 0.024 | 46.772 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 273 | GLY | 0 | 0.009 | 0.016 | 45.641 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 274 | THR | 0 | 0.028 | 0.002 | 41.491 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 275 | LYS | 1 | 0.908 | 0.957 | 44.486 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 276 | VAL | 0 | 0.065 | 0.028 | 44.893 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 277 | GLY | 0 | 0.045 | 0.018 | 48.080 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 278 | PHE | 0 | -0.102 | -0.026 | 49.510 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 279 | SER | 0 | -0.023 | -0.037 | 51.933 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 280 | SER | 0 | 0.010 | -0.013 | 54.649 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 281 | LEU | 0 | -0.015 | 0.016 | 55.882 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 283 | VAL | 0 | 0.037 | 0.031 | 60.790 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 284 | ASP | -1 | -0.900 | -0.940 | 63.162 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 285 | LYS | 1 | 0.873 | 0.943 | 65.228 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 286 | ASP | -1 | -0.889 | -0.944 | 65.264 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 287 | VAL | 0 | 0.030 | 0.018 | 63.633 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 288 | THR | 0 | -0.052 | -0.041 | 59.967 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 289 | TYR | 0 | -0.071 | -0.060 | 60.199 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 290 | ASP | -1 | -0.880 | -0.928 | 61.032 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 291 | PHE | 0 | 0.007 | -0.001 | 54.759 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 292 | VAL | 0 | -0.006 | -0.010 | 55.640 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 293 | ASP | -1 | -0.789 | -0.862 | 56.353 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 294 | ASP | -1 | -0.806 | -0.880 | 57.500 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 295 | VAL | 0 | -0.049 | -0.024 | 52.137 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 296 | ILE | 0 | -0.023 | -0.014 | 52.545 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 297 | GLY | 0 | 0.054 | 0.022 | 52.925 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 298 | GLU | -1 | -0.773 | -0.856 | 53.027 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 299 | LEU | 0 | -0.018 | -0.004 | 46.251 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 300 | ALA | 0 | -0.002 | 0.006 | 48.690 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 301 | ALA | 0 | -0.028 | -0.011 | 49.888 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 302 | LEU | 0 | -0.074 | -0.035 | 46.885 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 303 | THR | 0 | -0.013 | -0.013 | 44.286 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 304 | PRO | 0 | -0.034 | -0.017 | 42.597 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 305 | GLY | 0 | -0.002 | 0.003 | 43.094 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 306 | ARG | 1 | 0.849 | 0.880 | 40.543 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 307 | TYR | 0 | -0.030 | -0.004 | 42.240 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 308 | LEU | 0 | 0.028 | 0.018 | 45.618 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 309 | HIS | 0 | -0.007 | -0.011 | 43.005 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 310 | ILE | 0 | 0.046 | 0.001 | 46.760 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 311 | GLY | 0 | 0.047 | 0.028 | 46.974 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 312 | GLY | 0 | 0.010 | -0.002 | 48.026 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 313 | ASP | 0 | -0.120 | -0.097 | 46.161 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 314 | GLU | -1 | -0.846 | -0.942 | 45.794 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 315 | ALA | 0 | 0.022 | 0.031 | 49.730 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 316 | HIS | 0 | -0.012 | -0.020 | 49.313 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 317 | SER | 0 | -0.047 | -0.025 | 54.507 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 318 | THR | 0 | -0.019 | -0.018 | 56.926 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 319 | PRO | 0 | 0.007 | 0.015 | 58.325 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 320 | LYS | 1 | 0.980 | 0.983 | 56.390 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 321 | ALA | 0 | 0.008 | 0.000 | 60.149 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 322 | ASP | -1 | -0.807 | -0.908 | 61.870 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 323 | PHE | 0 | -0.025 | -0.017 | 52.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 324 | VAL | 0 | 0.016 | 0.004 | 58.495 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 325 | ALA | 0 | -0.030 | -0.013 | 60.165 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 326 | PHE | 0 | 0.037 | -0.001 | 55.504 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 327 | MET | 0 | 0.033 | 0.022 | 52.734 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 328 | LYS | 1 | 0.811 | 0.896 | 57.717 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 329 | ARG | 1 | 0.865 | 0.939 | 60.693 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 330 | VAL | 0 | 0.026 | 0.007 | 55.790 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 331 | GLN | 0 | 0.001 | -0.010 | 54.325 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 332 | PRO | 0 | -0.017 | -0.016 | 56.254 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 333 | ILE | 0 | 0.003 | 0.022 | 56.590 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 334 | VAL | 0 | -0.016 | -0.009 | 51.286 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 335 | ALA | 0 | 0.008 | 0.013 | 54.174 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 336 | LYS | 1 | 0.792 | 0.888 | 56.097 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 337 | TYR | 0 | -0.064 | -0.049 | 54.564 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 338 | GLY | 0 | -0.017 | -0.003 | 53.554 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 339 | LYS | 1 | 0.768 | 0.885 | 47.507 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 340 | THR | 0 | -0.008 | 0.001 | 47.886 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 341 | VAL | 0 | 0.020 | 0.008 | 48.650 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 342 | VAL | 0 | -0.021 | -0.018 | 43.887 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 343 | GLY | 0 | 0.083 | 0.050 | 47.352 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 344 | TRP | 0 | -0.074 | -0.042 | 40.010 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 345 | HIS | 0 | -0.019 | -0.032 | 45.273 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 346 | GLN | 0 | 0.059 | 0.039 | 47.291 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 347 | LEU | 0 | 0.012 | 0.005 | 50.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 348 | ALA | 0 | -0.020 | -0.011 | 50.573 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 349 | GLY | 0 | -0.013 | 0.012 | 52.547 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 350 | ALA | 0 | -0.101 | -0.068 | 55.284 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 351 | GLU | -1 | -0.847 | -0.894 | 56.961 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 352 | PRO | 0 | 0.013 | 0.023 | 52.467 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 353 | VAL | 0 | -0.010 | 0.001 | 54.518 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 354 | GLU | -1 | -0.906 | -0.966 | 54.055 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 355 | GLY | 0 | -0.040 | -0.019 | 51.173 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 356 | ALA | 0 | -0.026 | 0.002 | 49.585 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 357 | LEU | 0 | -0.061 | -0.035 | 43.653 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 358 | VAL | 0 | 0.012 | 0.005 | 46.530 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 359 | GLN | 0 | 0.000 | -0.029 | 39.229 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 360 | TYR | 0 | -0.020 | -0.015 | 41.143 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 361 | TRP | 0 | -0.017 | -0.028 | 40.688 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 362 | GLY | 0 | 0.019 | 0.014 | 41.601 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 363 | LEU | 0 | -0.033 | -0.030 | 40.135 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 364 | ASP | -1 | -0.756 | -0.870 | 38.138 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 365 | ARG | 1 | 0.854 | 0.915 | 41.221 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 366 | THR | 0 | -0.007 | 0.028 | 44.093 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 367 | GLY | 0 | 0.039 | 0.015 | 46.229 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 368 | ASP | -1 | -0.865 | -0.951 | 48.799 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 369 | ALA | 0 | -0.012 | -0.007 | 50.591 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 370 | GLU | -1 | -0.838 | -0.903 | 48.466 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 371 | LYS | 1 | 0.863 | 0.922 | 44.345 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 372 | ALA | 0 | 0.007 | 0.005 | 48.483 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 373 | GLU | -1 | -0.923 | -0.959 | 51.607 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 374 | VAL | 0 | 0.005 | -0.002 | 46.328 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 375 | ALA | 0 | 0.003 | -0.001 | 48.474 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 376 | GLU | -1 | -0.813 | -0.874 | 49.489 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 377 | ALA | 0 | 0.003 | 0.006 | 50.584 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 378 | ALA | 0 | -0.018 | -0.007 | 47.475 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 379 | ARG | 1 | 0.777 | 0.850 | 49.350 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 380 | ASN | 0 | -0.080 | -0.029 | 52.090 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 381 | GLY | 0 | 0.016 | 0.018 | 50.817 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 382 | THR | 0 | -0.057 | -0.029 | 48.885 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 383 | GLY | 0 | -0.053 | -0.043 | 45.951 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 384 | LEU | 0 | 0.002 | -0.001 | 43.005 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 385 | ILE | 0 | -0.010 | 0.005 | 38.793 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 386 | LEU | 0 | -0.018 | -0.016 | 37.837 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 387 | SER | 0 | -0.025 | -0.019 | 36.415 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 388 | PRO | 0 | 0.048 | 0.035 | 36.080 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 389 | ALA | 0 | 0.066 | 0.036 | 36.528 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 390 | ASP | -1 | -0.802 | -0.897 | 36.152 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 391 | ARG | 1 | 0.765 | 0.871 | 33.102 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 392 | THR | 0 | -0.017 | -0.025 | 31.876 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 393 | TYR | 0 | 0.021 | 0.027 | 32.769 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 394 | LEU | 0 | -0.021 | -0.007 | 28.308 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 395 | ASP | -1 | -0.801 | -0.919 | 30.681 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 396 | MET | 0 | -0.035 | 0.016 | 33.168 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 397 | LYS | 1 | 0.865 | 0.948 | 31.119 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 398 | TYR | 0 | 0.013 | -0.004 | 25.312 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 399 | THR | 0 | -0.019 | -0.020 | 27.807 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 400 | LYS | 1 | 0.864 | 0.895 | 30.586 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 401 | ASP | -1 | -0.845 | -0.902 | 29.499 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 402 | THR | 0 | -0.021 | 0.005 | 28.156 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 403 | PRO | 0 | 0.000 | -0.003 | 28.003 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 404 | LEU | 0 | 0.023 | 0.021 | 28.450 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 405 | GLY | 0 | 0.090 | 0.025 | 31.860 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 406 | LEU | 0 | -0.039 | -0.021 | 33.647 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 407 | SER | 0 | 0.036 | 0.006 | 35.393 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 408 | TRP | 0 | 0.053 | 0.034 | 37.395 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 409 | ALA | 0 | 0.026 | 0.011 | 37.669 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 410 | GLY | 0 | -0.065 | -0.028 | 37.563 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 411 | TYR | 0 | -0.039 | -0.025 | 32.294 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 412 | VAL | 0 | -0.015 | -0.001 | 30.527 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 413 | GLU | -1 | -0.713 | -0.823 | 25.368 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 414 | VAL | 0 | -0.009 | -0.011 | 22.424 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 415 | GLN | 0 | -0.033 | -0.016 | 25.649 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 416 | ARG | 1 | 0.729 | 0.854 | 26.882 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 417 | SER | 0 | -0.019 | -0.027 | 27.872 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 418 | TYR | 0 | 0.020 | -0.011 | 24.841 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 419 | ASP | -1 | -0.875 | -0.933 | 28.103 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 420 | TRP | 0 | -0.058 | -0.040 | 30.053 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 421 | ASP | -1 | -0.737 | -0.858 | 32.215 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 422 | PRO | 0 | -0.037 | -0.020 | 33.622 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 423 | ALA | 0 | -0.011 | -0.007 | 36.741 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 424 | GLY | 0 | 0.000 | 0.002 | 38.380 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 425 | TYR | 0 | -0.076 | -0.020 | 37.766 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 426 | LEU | 0 | 0.041 | 0.022 | 39.953 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 427 | PRO | 0 | -0.011 | -0.017 | 43.513 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 428 | GLY | 0 | 0.006 | 0.004 | 46.228 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 429 | ALA | 0 | 0.001 | 0.004 | 45.086 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 430 | PRO | 0 | 0.000 | 0.009 | 45.733 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 431 | ALA | 0 | 0.023 | 0.007 | 41.367 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 432 | ASP | -1 | -0.930 | -0.972 | 42.198 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 433 | ALA | 0 | 0.030 | 0.023 | 44.449 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 434 | VAL | 0 | -0.061 | -0.014 | 39.132 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 435 | ARG | 1 | 0.939 | 0.980 | 40.762 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 436 | GLY | 0 | 0.005 | -0.008 | 37.082 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 437 | VAL | 0 | -0.028 | 0.005 | 32.576 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 438 | GLU | -1 | -0.745 | -0.809 | 34.660 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 439 | ALA | 0 | 0.048 | 0.025 | 30.892 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 440 | PRO | 0 | -0.031 | -0.015 | 32.921 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 441 | LEU | 0 | -0.004 | 0.013 | 30.201 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 442 | TRP | 0 | 0.000 | -0.006 | 33.817 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 443 | THR | 0 | 0.002 | -0.029 | 34.613 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 444 | GLU | -1 | -0.843 | -0.915 | 36.793 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 445 | THR | 0 | -0.061 | -0.041 | 34.979 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 446 | LEU | 0 | -0.053 | -0.010 | 30.958 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 447 | SER | 0 | -0.009 | -0.021 | 33.463 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 448 | ASP | -1 | -0.766 | -0.874 | 29.269 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 449 | PRO | 0 | 0.029 | -0.023 | 28.280 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 450 | ASP | -1 | -0.834 | -0.886 | 25.048 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 451 | GLN | 0 | 0.001 | -0.005 | 25.905 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 452 | LEU | 0 | -0.039 | -0.008 | 28.510 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 453 | ASP | -1 | -0.778 | -0.853 | 23.273 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 454 | TYR | 0 | 0.019 | 0.011 | 23.087 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 455 | MET | 0 | -0.017 | 0.013 | 24.664 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 456 | ALA | 0 | 0.027 | 0.030 | 26.235 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 457 | PHE | 0 | -0.054 | -0.009 | 20.915 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 458 | PRO | 0 | 0.011 | -0.004 | 19.940 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 459 | ARG | 1 | 0.827 | 0.888 | 21.912 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 460 | LEU | 0 | 0.007 | 0.012 | 24.679 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 461 | PRO | 0 | 0.009 | 0.009 | 21.142 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 462 | GLY | 0 | 0.031 | 0.024 | 23.901 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 463 | VAL | 0 | 0.011 | -0.005 | 25.442 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 464 | ALA | 0 | 0.030 | 0.026 | 26.245 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 465 | GLU | -1 | -0.739 | -0.829 | 23.156 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 466 | LEU | 0 | -0.033 | -0.008 | 26.854 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 467 | GLY | 0 | 0.036 | 0.015 | 30.177 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 468 | TRP | 0 | -0.065 | -0.067 | 26.946 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 469 | SER | 0 | 0.022 | -0.010 | 25.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 470 | PRO | 0 | 0.020 | 0.010 | 27.972 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 471 | ALA | 0 | 0.044 | 0.029 | 29.563 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 472 | SER | 0 | -0.016 | -0.011 | 30.174 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 473 | THR | 0 | -0.038 | -0.032 | 25.200 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 474 | HIS | 1 | 0.819 | 0.923 | 25.314 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 475 | ASP | -1 | -0.753 | -0.873 | 23.655 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 476 | TRP | 0 | 0.038 | 0.021 | 22.789 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 477 | ASP | -1 | -0.869 | -0.926 | 21.769 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 478 | THR | 0 | -0.057 | -0.058 | 19.195 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 479 | TYR | 0 | 0.013 | 0.011 | 18.646 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 480 | LYS | 1 | 0.874 | 0.929 | 18.504 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 481 | VAL | 0 | -0.017 | -0.012 | 13.524 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 482 | ARG | 1 | 0.766 | 0.852 | 14.225 | -0.755 | -0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 483 | LEU | 0 | -0.015 | 0.000 | 15.963 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 484 | ALA | 0 | -0.001 | 0.004 | 13.264 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 485 | ALA | 0 | 0.014 | -0.004 | 10.951 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 486 | GLN | 0 | -0.019 | -0.016 | 11.726 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 487 | ALA | 0 | 0.002 | 0.025 | 11.760 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 488 | PRO | 0 | -0.013 | -0.008 | 8.165 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 489 | TYR | 0 | -0.026 | -0.030 | 10.288 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 490 | TRP | 0 | -0.005 | -0.011 | 12.882 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 491 | GLU | -1 | -0.808 | -0.879 | 10.204 | -3.790 | -3.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 492 | ALA | 0 | -0.083 | -0.034 | 11.130 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 493 | ALA | 0 | 0.003 | -0.001 | 13.103 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 494 | GLY | 0 | -0.026 | 0.002 | 16.475 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 495 | ILE | 0 | -0.080 | -0.039 | 17.922 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 496 | ASP | -1 | -0.835 | -0.921 | 18.360 | -1.092 | -1.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 497 | PHE | 0 | -0.047 | -0.045 | 14.435 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 498 | TYR | 0 | -0.035 | -0.018 | 19.895 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 499 | ARG | 1 | 0.948 | 0.974 | 12.328 | 1.926 | 1.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 500 | SER | 0 | -0.005 | -0.033 | 18.885 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 501 | PRO | 0 | -0.008 | 0.001 | 19.749 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 502 | GLN | 0 | -0.005 | 0.000 | 21.183 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 503 | VAL | 0 | -0.004 | 0.002 | 16.716 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 504 | PRO | 0 | -0.031 | -0.003 | 14.814 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 505 | TRP | 0 | -0.063 | -0.056 | 13.072 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 506 | THR | -1 | -0.809 | -0.856 | 7.583 | -3.289 | -3.289 | 0.000 | 0.000 | 0.000 | 0.000 |