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: KZ723
Calculation Name: 2IDB-A-Xray549
Preferred Name:
Target Type:
Ligand Name: pentaethylene glycol | 1,2-ethanediol
Ligand 3-letter code: 1PE | EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2IDB
Chain ID: A
UniProt ID: P0AAB4
Base Structure: X-ray
Registration Date: 2025-10-12
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 474 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8925837.37836 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8739537.895302 |
| FMO2-HF: Total energy | -186299.483058 |
| FMO2-MP2: Total energy | -186841.707274 |
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:6:TYR)
Summations of interaction energy for
fragment #1(A:6:TYR)
| 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. |
| -270.304 | -260.305 | 14.83 | -11.321 | -13.505 | -0.119 |
Interaction energy analysis for fragmet #1(A:6:TYR)
| 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 | 8 | ASP | -1 | -0.803 | -0.918 | 2.775 | -42.417 | -40.368 | 0.118 | -0.784 | -1.384 | -0.002 |
| 4 | A | 9 | LEU | 0 | 0.039 | 0.018 | 2.409 | -26.305 | -23.820 | 1.133 | -1.945 | -1.673 | -0.026 |
| 5 | A | 10 | ARG | 1 | 0.808 | 0.912 | 5.144 | 27.146 | 27.241 | -0.001 | -0.001 | -0.092 | 0.000 |
| 6 | A | 11 | ASP | -1 | -0.803 | -0.893 | 2.336 | -53.235 | -51.997 | 0.670 | -0.755 | -1.153 | -0.010 |
| 7 | A | 12 | PHE | 0 | -0.076 | -0.028 | 3.006 | -4.535 | -3.181 | 0.061 | -0.410 | -1.004 | -0.003 |
| 8 | A | 13 | LEU | 0 | 0.037 | 0.009 | 3.969 | 7.007 | 7.175 | 0.002 | -0.043 | -0.128 | 0.000 |
| 10 | A | 15 | LEU | 0 | -0.028 | -0.007 | 2.198 | 2.201 | 2.488 | 1.913 | -0.548 | -1.652 | 0.001 |
| 70 | A | 75 | MET | 0 | -0.010 | 0.022 | 4.776 | -0.297 | -0.134 | -0.001 | -0.005 | -0.156 | 0.000 |
| 71 | A | 76 | GLY | 0 | -0.030 | 0.000 | 4.778 | -6.293 | -6.134 | -0.001 | -0.004 | -0.154 | 0.000 |
| 73 | A | 78 | GLY | 0 | 0.022 | 0.026 | 3.991 | 2.032 | 2.347 | 0.003 | -0.072 | -0.245 | 0.000 |
| 74 | A | 79 | GLN | 0 | -0.039 | -0.027 | 4.986 | 4.711 | 4.812 | -0.001 | -0.002 | -0.098 | 0.000 |
| 75 | A | 80 | GLU | -1 | -0.814 | -0.907 | 1.751 | -77.650 | -77.036 | 10.935 | -6.621 | -4.928 | -0.079 |
| 207 | A | 224 | ASP | -1 | -0.734 | -0.815 | 4.459 | -41.845 | -41.725 | -0.001 | -0.009 | -0.109 | 0.000 |
| 208 | A | 225 | PRO | 0 | 0.039 | 0.023 | 3.442 | 4.345 | 4.676 | 0.002 | -0.060 | -0.274 | 0.000 |
| 232 | A | 249 | ARG | 1 | 0.768 | 0.882 | 4.237 | 42.312 | 42.645 | -0.001 | -0.058 | -0.274 | 0.000 |
| 233 | A | 250 | GLY | 0 | 0.023 | 0.030 | 4.669 | -2.447 | -2.260 | -0.001 | -0.004 | -0.181 | 0.000 |
| 9 | A | 14 | THR | 0 | 0.005 | -0.012 | 6.724 | 4.915 | 4.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 16 | LEU | 0 | -0.016 | -0.017 | 6.206 | 4.255 | 4.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 17 | GLU | -1 | -0.833 | -0.885 | 8.601 | -19.959 | -19.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 18 | GLN | 0 | -0.042 | -0.026 | 9.043 | 4.017 | 4.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 19 | GLN | 0 | -0.086 | -0.046 | 7.945 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 20 | GLY | 0 | 0.009 | 0.009 | 10.549 | 1.427 | 1.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 21 | GLU | -1 | -0.884 | -0.933 | 9.929 | -22.416 | -22.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 22 | LEU | 0 | -0.040 | -0.010 | 10.890 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 23 | LYS | 1 | 0.913 | 0.962 | 13.585 | 16.096 | 16.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 24 | ARG | 1 | 0.802 | 0.878 | 13.482 | 20.855 | 20.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 25 | ILE | 0 | -0.089 | -0.049 | 18.356 | 1.005 | 1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 26 | THR | 0 | 0.057 | 0.020 | 21.631 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 27 | LEU | 0 | -0.034 | -0.002 | 23.574 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 28 | PRO | 0 | 0.001 | 0.003 | 25.687 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 29 | VAL | 0 | -0.017 | -0.007 | 24.891 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 30 | ASP | -1 | -0.847 | -0.926 | 26.222 | -11.008 | -11.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 31 | PRO | 0 | 0.014 | 0.006 | 23.808 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 32 | HIS | 0 | 0.028 | 0.020 | 25.493 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 33 | LEU | 0 | 0.007 | 0.010 | 27.635 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 34 | GLU | -1 | -0.842 | -0.897 | 28.065 | -10.609 | -10.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 35 | ILE | 0 | -0.002 | -0.016 | 21.454 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 36 | THR | 0 | 0.001 | 0.007 | 23.548 | -0.698 | -0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 37 | GLU | -1 | -0.797 | -0.865 | 25.080 | -10.781 | -10.781 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 38 | ILE | 0 | -0.047 | -0.032 | 23.216 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 39 | ALA | 0 | 0.023 | 0.008 | 20.749 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 40 | ASP | -1 | -0.861 | -0.898 | 22.373 | -12.292 | -12.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 41 | ARG | 1 | 0.836 | 0.882 | 24.828 | 10.582 | 10.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 42 | THR | 0 | -0.054 | -0.030 | 19.637 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 43 | LEU | 0 | -0.027 | 0.009 | 19.692 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 44 | ARG | 1 | 0.765 | 0.849 | 21.365 | 11.753 | 11.753 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 45 | ALA | 0 | -0.016 | 0.001 | 23.076 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 46 | GLY | 0 | -0.019 | 0.003 | 19.463 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 47 | GLY | 0 | 0.017 | 0.004 | 18.536 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 48 | PRO | 0 | -0.002 | 0.013 | 14.908 | -0.838 | -0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 49 | ALA | 0 | 0.009 | 0.015 | 12.614 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 50 | LEU | 0 | -0.028 | -0.021 | 14.610 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 51 | LEU | 0 | 0.010 | 0.005 | 13.527 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 52 | PHE | 0 | 0.064 | 0.008 | 16.405 | 0.819 | 0.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 53 | GLU | -1 | -0.830 | -0.939 | 18.390 | -17.504 | -17.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 54 | ASN | 0 | -0.077 | -0.043 | 20.292 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 55 | PRO | 0 | 0.031 | 0.032 | 21.551 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 56 | LYS | 1 | 0.825 | 0.871 | 24.438 | 10.636 | 10.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 57 | GLY | 0 | 0.003 | 0.009 | 28.261 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 58 | TYR | 0 | -0.012 | 0.001 | 24.084 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 59 | SER | 0 | -0.013 | -0.017 | 23.659 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 60 | MET | 0 | -0.049 | 0.000 | 18.621 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 61 | PRO | 0 | 0.034 | 0.019 | 16.080 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 62 | VAL | 0 | 0.020 | 0.014 | 17.040 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 63 | LEU | 0 | -0.037 | -0.010 | 11.162 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 64 | CYS | 0 | 0.028 | 0.018 | 15.055 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 65 | ASN | 0 | 0.048 | 0.006 | 15.504 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 66 | LEU | 0 | -0.010 | 0.016 | 8.750 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 67 | PHE | 0 | 0.006 | -0.019 | 9.023 | -2.045 | -2.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 68 | GLY | 0 | 0.058 | 0.027 | 13.662 | 0.936 | 0.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 69 | THR | 0 | 0.018 | 0.009 | 13.504 | 0.712 | 0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 70 | PRO | 0 | 0.040 | 0.019 | 13.359 | -1.445 | -1.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 71 | LYS | 1 | 0.911 | 0.937 | 8.387 | 24.310 | 24.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 72 | ARG | 1 | 0.812 | 0.879 | 8.938 | 20.205 | 20.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 73 | VAL | 0 | 0.003 | -0.001 | 8.895 | -2.980 | -2.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 74 | ALA | 0 | 0.012 | 0.003 | 9.079 | -1.864 | -1.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 77 | MET | 0 | -0.062 | -0.040 | 6.386 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 81 | ASP | -1 | -0.846 | -0.884 | 5.768 | -16.684 | -16.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 82 | VAL | 0 | 0.016 | -0.001 | 9.641 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 83 | SER | 0 | -0.065 | -0.061 | 12.721 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 84 | ALA | 0 | 0.041 | 0.024 | 10.158 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 85 | LEU | 0 | 0.026 | 0.013 | 11.205 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 86 | ARG | 1 | 0.891 | 0.933 | 13.530 | 14.034 | 14.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 87 | GLU | -1 | -0.909 | -0.956 | 13.123 | -14.986 | -14.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 88 | VAL | 0 | 0.018 | 0.010 | 11.987 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 89 | GLY | 0 | 0.058 | 0.024 | 14.785 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 90 | LYS | 1 | 0.878 | 0.939 | 17.760 | 13.674 | 13.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 91 | LEU | 0 | 0.007 | 0.012 | 13.679 | 0.718 | 0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 92 | LEU | 0 | 0.040 | 0.011 | 17.176 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 93 | ALA | 0 | -0.092 | -0.033 | 19.672 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 94 | PHE | 0 | 0.012 | 0.001 | 19.402 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 95 | LEU | 0 | 0.010 | -0.003 | 17.406 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 96 | LYS | 1 | 0.806 | 0.918 | 21.871 | 12.877 | 12.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 97 | GLU | -1 | -0.899 | -0.950 | 25.454 | -10.218 | -10.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 98 | PRO | 0 | -0.056 | -0.001 | 24.027 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 99 | GLU | -1 | -0.930 | -0.976 | 25.771 | -10.647 | -10.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 100 | PRO | 0 | 0.034 | 0.033 | 29.237 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 101 | PRO | 0 | 0.029 | -0.003 | 32.749 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 102 | LYS | 1 | 0.957 | 0.964 | 35.837 | 7.547 | 7.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 103 | GLY | 0 | -0.065 | -0.041 | 38.051 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 104 | PHE | 0 | -0.017 | -0.017 | 37.380 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 105 | ARG | 1 | 0.938 | 0.974 | 32.364 | 8.913 | 8.913 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 106 | ASP | -1 | -0.951 | -0.955 | 35.100 | -8.045 | -8.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 107 | LEU | -1 | -0.984 | -0.979 | 33.881 | -8.507 | -8.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 120 | MET | 0 | -0.007 | 0.004 | 11.340 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 121 | PRO | 0 | -0.004 | -0.002 | 15.865 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 122 | THR | 0 | 0.056 | 0.019 | 15.060 | -1.508 | -1.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 123 | LYS | 1 | 0.921 | 0.958 | 13.194 | 18.817 | 18.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 124 | ARG | 1 | 0.887 | 0.934 | 14.935 | 13.357 | 13.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 125 | LEU | 0 | -0.014 | -0.002 | 12.735 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 126 | ARG | 1 | 0.912 | 0.942 | 17.295 | 13.112 | 13.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 127 | GLY | 0 | 0.028 | 0.014 | 18.391 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 128 | ALA | 0 | 0.018 | 0.012 | 14.497 | -0.835 | -0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 129 | PRO | 0 | -0.003 | 0.002 | 11.013 | 1.149 | 1.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 130 | CYS | 0 | -0.003 | 0.018 | 13.358 | 1.370 | 1.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 131 | GLN | 0 | -0.018 | -0.014 | 14.914 | 1.064 | 1.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 132 | GLN | 0 | -0.022 | 0.006 | 14.703 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 133 | LYS | 1 | 0.836 | 0.915 | 19.074 | 15.144 | 15.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 134 | ILE | 0 | -0.013 | -0.019 | 21.089 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 135 | VAL | 0 | -0.019 | 0.012 | 23.797 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 136 | SER | 0 | -0.011 | -0.033 | 26.347 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 137 | GLY | 0 | 0.001 | -0.001 | 29.062 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 138 | ASP | -1 | -0.909 | -0.937 | 32.122 | -8.906 | -8.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 139 | ASP | -1 | -0.942 | -0.998 | 30.409 | -10.046 | -10.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 140 | VAL | 0 | -0.059 | -0.003 | 26.847 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 141 | ASP | -1 | -0.878 | -0.948 | 28.599 | -10.280 | -10.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 142 | LEU | 0 | 0.029 | 0.014 | 24.184 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 143 | ASN | 0 | -0.062 | -0.037 | 25.958 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 144 | ARG | 1 | 0.918 | 0.965 | 23.645 | 12.524 | 12.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 145 | ILE | 0 | -0.023 | -0.011 | 20.570 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 146 | PRO | 0 | -0.015 | 0.007 | 20.641 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 147 | ILE | 0 | -0.018 | -0.024 | 22.457 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 148 | MET | 0 | 0.018 | 0.029 | 21.488 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 149 | THR | 0 | -0.041 | -0.016 | 24.682 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 150 | CYS | 0 | -0.076 | -0.024 | 25.360 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 151 | TRP | 0 | -0.028 | -0.038 | 26.982 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 152 | PRO | 0 | -0.030 | -0.024 | 31.065 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 153 | GLU | -1 | -0.941 | -0.970 | 34.540 | -8.125 | -8.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 154 | ASP | -1 | -0.772 | -0.900 | 29.440 | -10.690 | -10.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 155 | ALA | 0 | -0.059 | -0.019 | 32.851 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 156 | ALA | 0 | -0.010 | -0.005 | 31.546 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 157 | PRO | 0 | 0.006 | 0.019 | 27.094 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 158 | LEU | 0 | -0.021 | -0.007 | 24.715 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 159 | ILE | 0 | -0.026 | -0.005 | 20.208 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 160 | THR | 0 | -0.023 | -0.032 | 20.386 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 161 | TRP | 0 | -0.014 | -0.014 | 14.922 | -0.752 | -0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 162 | GLY | 0 | -0.012 | -0.010 | 15.116 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 163 | LEU | 0 | -0.053 | -0.020 | 12.144 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 164 | THR | 0 | 0.051 | 0.014 | 16.529 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 165 | VAL | 0 | -0.047 | -0.023 | 17.819 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 166 | THR | 0 | -0.029 | -0.029 | 20.526 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 167 | ARG | 1 | 0.870 | 0.905 | 22.669 | 12.472 | 12.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 168 | GLY | 0 | 0.050 | 0.039 | 25.955 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 169 | PRO | 0 | -0.045 | -0.020 | 29.342 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 170 | HIS | 0 | -0.035 | -0.021 | 31.944 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 171 | LYS | 1 | 0.963 | 0.990 | 28.299 | 10.802 | 10.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 172 | GLU | -1 | -0.855 | -0.930 | 26.576 | -11.253 | -11.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 173 | ARG | 1 | 0.782 | 0.892 | 22.075 | 12.572 | 12.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 174 | GLN | 0 | 0.016 | -0.004 | 19.824 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 175 | ASN | 0 | -0.083 | -0.047 | 20.955 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 176 | LEU | 0 | -0.017 | -0.003 | 14.444 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 177 | GLY | 0 | 0.006 | 0.000 | 18.586 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 178 | ILE | 0 | 0.016 | 0.010 | 15.987 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 179 | TYR | 0 | 0.027 | 0.005 | 19.744 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 180 | ARG | 1 | 0.811 | 0.909 | 22.422 | 10.686 | 10.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 181 | GLN | 0 | -0.001 | -0.029 | 21.204 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 182 | GLN | 0 | 0.118 | 0.070 | 25.685 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 183 | LEU | 0 | -0.021 | -0.004 | 27.531 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 184 | ILE | 0 | -0.010 | -0.013 | 29.243 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 185 | GLY | 0 | 0.003 | -0.007 | 31.664 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 186 | LYS | 1 | 0.865 | 0.946 | 31.034 | 9.196 | 9.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 187 | ASN | 0 | 0.027 | 0.010 | 29.262 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 188 | LYS | 1 | 0.787 | 0.886 | 30.024 | 9.073 | 9.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 189 | LEU | 0 | 0.057 | 0.025 | 24.474 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 190 | ILE | 0 | 0.003 | 0.010 | 28.697 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 191 | MET | 0 | -0.020 | -0.006 | 24.129 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 192 | ARG | 1 | 0.937 | 0.996 | 27.519 | 10.849 | 10.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 193 | TRP | 0 | -0.040 | -0.034 | 25.095 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 194 | LEU | 0 | 0.032 | 0.017 | 27.849 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 195 | SER | 0 | -0.050 | -0.013 | 27.802 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 196 | HIS | 0 | 0.050 | 0.025 | 29.733 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 197 | ARG | 1 | 0.924 | 0.939 | 26.240 | 11.531 | 11.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 198 | GLY | 0 | 0.051 | 0.038 | 25.272 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 199 | GLY | 0 | 0.056 | 0.031 | 25.143 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 200 | ALA | 0 | 0.064 | 0.028 | 26.547 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 201 | LEU | 0 | -0.088 | -0.025 | 29.341 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 202 | ASP | -1 | -0.822 | -0.905 | 26.252 | -11.552 | -11.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 203 | TYR | 0 | 0.068 | 0.030 | 29.880 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 204 | GLN | 0 | -0.036 | -0.026 | 31.712 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 205 | GLU | -1 | -0.912 | -0.964 | 32.502 | -9.358 | -9.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 206 | TRP | 0 | -0.043 | -0.041 | 32.027 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 207 | CYS | 0 | -0.072 | -0.040 | 34.588 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 208 | ALA | 0 | -0.026 | -0.001 | 37.471 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 209 | ALA | 0 | -0.042 | -0.028 | 36.502 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 210 | HIS | 1 | 0.843 | 0.929 | 35.306 | 8.889 | 8.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 211 | PRO | 0 | 0.050 | 0.047 | 38.351 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 212 | GLY | 0 | -0.030 | -0.024 | 40.320 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 213 | GLU | -1 | -0.930 | -0.963 | 36.514 | -8.527 | -8.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 214 | ARG | 1 | 0.836 | 0.929 | 33.513 | 8.816 | 8.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 215 | PHE | 0 | 0.003 | 0.019 | 27.891 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 216 | PRO | 0 | -0.006 | -0.017 | 27.637 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 217 | VAL | 0 | -0.030 | -0.010 | 23.973 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 218 | SER | 0 | 0.004 | -0.020 | 20.412 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 219 | VAL | 0 | 0.001 | 0.007 | 18.615 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 220 | ALA | 0 | -0.007 | 0.004 | 14.011 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 221 | LEU | 0 | 0.028 | 0.014 | 14.575 | -0.847 | -0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 222 | GLY | 0 | 0.046 | -0.002 | 10.937 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 223 | ALA | 0 | -0.008 | 0.004 | 9.436 | -1.739 | -1.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 226 | ALA | 0 | 0.048 | 0.031 | 5.509 | 4.775 | 4.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 227 | THR | 0 | -0.061 | -0.089 | 7.112 | 5.161 | 5.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 228 | ILE | 0 | -0.078 | -0.024 | 8.793 | 2.878 | 2.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 229 | LEU | 0 | 0.024 | 0.007 | 9.094 | 2.500 | 2.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 230 | GLY | 0 | -0.011 | -0.004 | 11.002 | 1.836 | 1.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 231 | ALA | 0 | -0.007 | 0.000 | 12.773 | 1.480 | 1.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 232 | VAL | 0 | -0.033 | -0.003 | 14.679 | 1.178 | 1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 233 | THR | 0 | -0.050 | -0.023 | 14.288 | 0.819 | 0.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 234 | PRO | 0 | -0.052 | -0.026 | 16.874 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 235 | VAL | 0 | 0.038 | 0.017 | 16.566 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 236 | PRO | 0 | -0.042 | -0.019 | 19.552 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 237 | ASP | -1 | -0.911 | -0.960 | 21.839 | -11.972 | -11.972 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 238 | THR | 0 | 0.029 | 0.013 | 23.743 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 239 | LEU | 0 | -0.026 | 0.003 | 16.481 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 240 | SER | 0 | -0.024 | -0.022 | 17.957 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 241 | GLU | -1 | -0.755 | -0.897 | 15.988 | -17.284 | -17.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 242 | TYR | 0 | 0.002 | -0.026 | 12.782 | -1.491 | -1.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 243 | ALA | 0 | -0.024 | -0.008 | 12.611 | -1.506 | -1.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 244 | PHE | 0 | 0.031 | 0.005 | 13.583 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 245 | ALA | 0 | 0.062 | 0.030 | 9.516 | -1.054 | -1.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 246 | GLY | 0 | -0.028 | -0.025 | 8.546 | -3.192 | -3.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 247 | LEU | 0 | -0.069 | -0.041 | 9.336 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 248 | LEU | 0 | -0.001 | 0.003 | 8.112 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 251 | THR | 0 | -0.064 | -0.045 | 5.548 | 2.961 | 2.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 252 | LYS | 1 | 0.967 | 0.976 | 8.276 | 17.992 | 17.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 253 | THR | 0 | 0.004 | 0.018 | 9.457 | -1.721 | -1.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 254 | GLU | -1 | -0.947 | -0.963 | 9.888 | -26.746 | -26.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 255 | VAL | 0 | -0.035 | 0.003 | 11.604 | -1.079 | -1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 256 | VAL | 0 | -0.012 | -0.014 | 14.434 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 257 | LYS | 1 | 0.802 | 0.903 | 17.275 | 12.502 | 12.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 258 | CYS | 0 | -0.008 | 0.034 | 20.572 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 259 | ILE | 0 | -0.042 | -0.036 | 21.917 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 260 | SER | 0 | -0.069 | -0.059 | 24.759 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 261 | ASN | 0 | 0.041 | 0.015 | 23.991 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 262 | ASP | -1 | -0.860 | -0.931 | 25.077 | -11.736 | -11.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 263 | LEU | 0 | -0.033 | 0.005 | 21.415 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 264 | GLU | -1 | -0.848 | -0.904 | 18.138 | -15.602 | -15.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 265 | VAL | 0 | 0.067 | 0.049 | 15.713 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 266 | PRO | 0 | 0.045 | 0.013 | 10.303 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 267 | ALA | 0 | 0.003 | -0.021 | 11.975 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 268 | SER | 0 | 0.013 | -0.023 | 7.328 | 2.108 | 2.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 269 | ALA | 0 | -0.015 | 0.004 | 9.240 | -1.466 | -1.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 270 | GLU | -1 | -0.747 | -0.865 | 10.439 | -26.761 | -26.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 271 | ILE | 0 | 0.013 | -0.011 | 12.675 | 1.446 | 1.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 272 | VAL | 0 | -0.035 | -0.010 | 15.904 | -0.769 | -0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 273 | LEU | 0 | 0.025 | 0.026 | 18.083 | 0.804 | 0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 274 | GLU | -1 | -0.746 | -0.854 | 21.557 | -13.862 | -13.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 275 | GLY | 0 | 0.062 | 0.031 | 23.830 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 276 | TYR | 0 | -0.044 | -0.021 | 27.443 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 277 | ILE | 0 | 0.018 | 0.035 | 29.661 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 278 | GLU | -1 | -0.805 | -0.917 | 31.710 | -8.470 | -8.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 279 | GLN | 0 | -0.016 | -0.014 | 35.387 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 280 | GLY | 0 | 0.005 | 0.003 | 37.110 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 281 | GLU | -1 | -0.874 | -0.918 | 35.493 | -8.771 | -8.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 282 | THR | 0 | -0.034 | -0.028 | 35.518 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 283 | ALA | 0 | 0.008 | 0.003 | 34.747 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 284 | PRO | 0 | -0.021 | -0.007 | 35.588 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 285 | GLU | -1 | -0.791 | -0.892 | 29.806 | -10.894 | -10.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 286 | GLY | 0 | -0.025 | -0.026 | 33.923 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 287 | PRO | 0 | 0.015 | 0.005 | 33.798 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 288 | TYR | 0 | 0.012 | -0.022 | 29.348 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 289 | GLY | 0 | -0.027 | 0.013 | 30.517 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 290 | ASP | -1 | -0.802 | -0.880 | 27.725 | -10.909 | -10.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 291 | HIS | 0 | 0.050 | 0.018 | 25.849 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 292 | THR | 0 | -0.100 | -0.076 | 27.600 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 293 | GLY | 0 | -0.041 | -0.033 | 30.577 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 294 | TYR | 0 | -0.061 | -0.021 | 31.963 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 295 | TYR | 0 | 0.041 | 0.016 | 32.701 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 296 | ASN | 0 | -0.076 | -0.046 | 31.459 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 297 | GLU | -1 | -0.869 | -0.947 | 34.733 | -8.025 | -8.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 298 | VAL | 0 | -0.070 | -0.033 | 36.370 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 299 | ASP | -1 | -0.871 | -0.934 | 35.412 | -8.559 | -8.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 300 | SER | 0 | -0.067 | -0.025 | 35.770 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 301 | PHE | 0 | 0.034 | 0.013 | 31.725 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 302 | PRO | 0 | -0.008 | -0.013 | 31.513 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 303 | VAL | 0 | 0.001 | 0.013 | 31.397 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 304 | PHE | 0 | -0.038 | -0.016 | 23.736 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 305 | THR | 0 | 0.003 | 0.005 | 29.284 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 306 | VAL | 0 | 0.008 | 0.011 | 25.342 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 307 | THR | 0 | -0.007 | -0.042 | 27.649 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 308 | HIS | 0 | 0.032 | 0.012 | 24.920 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 309 | ILE | 0 | -0.004 | 0.015 | 21.495 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 310 | THR | 0 | -0.033 | -0.029 | 18.221 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 311 | GLN | 0 | -0.025 | -0.012 | 16.955 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 312 | ARG | 1 | 0.823 | 0.922 | 8.214 | 31.090 | 31.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 313 | GLU | -1 | -0.812 | -0.903 | 15.847 | -13.980 | -13.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 314 | ASP | -1 | -0.929 | -0.965 | 15.294 | -18.333 | -18.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 315 | ALA | 0 | -0.078 | -0.028 | 14.320 | -1.342 | -1.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 316 | ILE | 0 | -0.006 | -0.010 | 10.656 | 1.110 | 1.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 317 | TYR | 0 | 0.029 | 0.004 | 14.089 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 318 | HIS | 0 | -0.023 | -0.012 | 12.093 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 319 | SER | 0 | -0.016 | -0.025 | 14.203 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 320 | THR | 0 | -0.041 | -0.072 | 16.807 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 321 | TYR | 0 | 0.019 | 0.023 | 19.073 | 0.706 | 0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 322 | THR | 0 | -0.001 | 0.002 | 21.974 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 323 | GLY | 0 | 0.002 | 0.001 | 24.690 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 324 | ARG | 1 | 1.010 | 1.011 | 27.643 | 9.578 | 9.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 325 | PRO | 0 | -0.015 | 0.032 | 26.675 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 326 | PRO | 0 | -0.058 | -0.045 | 23.534 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 327 | ASP | -1 | -0.721 | -0.883 | 23.357 | -13.269 | -13.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 328 | GLU | -1 | -0.749 | -0.851 | 15.650 | -20.447 | -20.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 329 | PRO | 0 | 0.013 | 0.003 | 18.608 | -0.757 | -0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 330 | ALA | 0 | -0.017 | 0.003 | 19.983 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 331 | VAL | 0 | -0.022 | -0.006 | 17.485 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 332 | LEU | 0 | 0.011 | 0.011 | 13.791 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 333 | GLY | 0 | 0.005 | 0.011 | 17.475 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 334 | VAL | 0 | -0.002 | -0.001 | 19.229 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 335 | ALA | 0 | 0.016 | 0.003 | 14.383 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 336 | LEU | 0 | 0.000 | 0.001 | 16.320 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 337 | ASN | 0 | -0.030 | -0.041 | 17.893 | 1.025 | 1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 338 | GLU | -1 | -0.800 | -0.869 | 16.484 | -13.648 | -13.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 339 | VAL | 0 | -0.017 | -0.005 | 15.527 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 340 | PHE | 0 | -0.014 | -0.022 | 18.164 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 341 | VAL | 0 | 0.045 | 0.039 | 21.160 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 342 | PRO | 0 | -0.046 | -0.010 | 19.248 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 343 | ILE | 0 | -0.019 | -0.006 | 20.778 | 0.544 | 0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 344 | LEU | 0 | 0.027 | 0.015 | 24.190 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 345 | GLN | 0 | 0.036 | 0.019 | 24.075 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 346 | LYS | 1 | 0.836 | 0.922 | 25.284 | 11.412 | 11.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 347 | GLN | 0 | -0.100 | -0.038 | 27.744 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 348 | PHE | 0 | -0.049 | -0.027 | 30.158 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 349 | PRO | 0 | 0.039 | 0.020 | 30.184 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 350 | GLU | -1 | -0.782 | -0.870 | 31.271 | -8.596 | -8.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 351 | ILE | 0 | -0.024 | -0.005 | 27.771 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 352 | VAL | 0 | -0.043 | -0.019 | 27.818 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 353 | ASP | -1 | -0.780 | -0.869 | 24.329 | -12.211 | -12.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 354 | PHE | 0 | -0.064 | -0.041 | 24.972 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 355 | TYR | 0 | 0.061 | 0.035 | 23.171 | -0.704 | -0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 356 | LEU | 0 | -0.011 | -0.002 | 25.109 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 357 | PRO | 0 | -0.001 | 0.021 | 25.348 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 358 | PRO | 0 | 0.025 | 0.007 | 23.586 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 359 | GLU | -1 | -0.819 | -0.918 | 26.247 | -10.812 | -10.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 360 | GLY | 0 | -0.021 | 0.004 | 29.676 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 361 | CYS | 0 | -0.028 | -0.028 | 29.122 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 362 | SER | 0 | 0.011 | -0.001 | 24.659 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 363 | TYR | 0 | -0.036 | -0.019 | 26.467 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 364 | ARG | 1 | 0.868 | 0.937 | 29.020 | 10.004 | 10.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 365 | LEU | 0 | -0.011 | -0.004 | 31.432 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 366 | ALA | 0 | 0.015 | 0.005 | 29.860 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 367 | VAL | 0 | 0.002 | 0.011 | 29.669 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 368 | VAL | 0 | -0.013 | -0.014 | 29.369 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 369 | THR | 0 | 0.002 | 0.028 | 29.569 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 370 | ILE | 0 | -0.013 | -0.035 | 30.771 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 371 | LYS | 1 | 0.866 | 0.919 | 30.956 | 9.255 | 9.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 372 | LYS | 1 | 0.807 | 0.902 | 35.222 | 7.179 | 7.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 373 | GLN | 0 | -0.015 | -0.019 | 37.152 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 374 | TYR | 0 | 0.000 | -0.009 | 40.007 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 375 | ALA | 0 | 0.028 | 0.020 | 43.314 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 376 | GLY | 0 | -0.003 | -0.015 | 44.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 377 | HIS | 0 | -0.056 | -0.031 | 36.966 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 378 | ALA | 0 | 0.060 | 0.021 | 38.458 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 379 | LYS | 1 | 0.955 | 0.977 | 38.570 | 6.792 | 6.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 380 | ARG | 1 | 0.863 | 0.935 | 35.592 | 8.215 | 8.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 381 | VAL | 0 | 0.028 | 0.009 | 33.344 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 382 | MET | 0 | -0.039 | 0.017 | 35.095 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 383 | MET | 0 | -0.014 | -0.006 | 36.738 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 384 | GLY | 0 | 0.017 | 0.032 | 34.564 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 385 | VAL | 0 | -0.020 | -0.009 | 31.083 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 386 | TRP | 0 | -0.029 | -0.015 | 32.472 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 387 | SER | 0 | -0.049 | -0.041 | 34.622 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 388 | PHE | 0 | -0.025 | -0.004 | 28.243 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 389 | LEU | 0 | -0.019 | -0.010 | 25.384 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 390 | ARG | 1 | 0.960 | 0.978 | 26.403 | 11.511 | 11.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 391 | GLN | 0 | 0.039 | 0.013 | 23.503 | 0.546 | 0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 392 | PHE | 0 | 0.010 | -0.003 | 24.953 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 393 | MET | 0 | 0.018 | 0.016 | 30.230 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 394 | TYR | 0 | -0.012 | -0.014 | 31.203 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 395 | THR | 0 | -0.037 | 0.016 | 30.798 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 396 | LYS | 1 | 0.856 | 0.898 | 33.516 | 8.792 | 8.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 397 | PHE | 0 | 0.011 | 0.012 | 35.462 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 398 | VAL | 0 | -0.005 | 0.001 | 33.795 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 399 | ILE | 0 | 0.047 | 0.028 | 34.398 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 400 | VAL | 0 | -0.040 | -0.014 | 34.147 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 401 | CYS | 0 | -0.003 | -0.004 | 34.133 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 402 | ASP | -1 | -0.760 | -0.867 | 35.110 | -7.761 | -7.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 403 | ASP | -1 | -0.828 | -0.914 | 31.827 | -8.783 | -8.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 404 | ASP | -1 | -0.855 | -0.895 | 32.536 | -7.982 | -7.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 405 | VAL | 0 | 0.011 | 0.011 | 33.192 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 406 | ASN | 0 | 0.016 | -0.002 | 27.102 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 407 | ALA | 0 | -0.016 | -0.019 | 27.586 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 408 | ARG | 1 | 0.744 | 0.805 | 20.471 | 12.920 | 12.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 409 | ASP | -1 | -0.867 | -0.921 | 27.205 | -9.612 | -9.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 410 | TRP | 0 | -0.012 | -0.022 | 29.931 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 411 | ASN | 0 | -0.030 | -0.015 | 32.993 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 412 | ASP | -1 | -0.800 | -0.891 | 32.577 | -8.572 | -8.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 413 | VAL | 0 | 0.000 | -0.004 | 31.993 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 414 | ILE | 0 | -0.002 | -0.005 | 34.976 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 415 | TRP | 0 | 0.007 | 0.031 | 37.267 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 416 | ALA | 0 | 0.023 | 0.027 | 37.465 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 417 | ILE | 0 | -0.024 | -0.037 | 38.372 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 418 | THR | 0 | -0.080 | -0.060 | 40.870 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 419 | THR | 0 | -0.090 | -0.047 | 42.122 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 420 | ARG | 1 | 0.714 | 0.820 | 38.342 | 7.723 | 7.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 421 | MET | 0 | 0.003 | -0.003 | 42.739 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 422 | ASP | -1 | -0.927 | -0.961 | 44.879 | -6.036 | -6.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 423 | PRO | 0 | 0.009 | -0.006 | 46.632 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 424 | ALA | 0 | 0.014 | 0.023 | 47.706 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 425 | ARG | 1 | 0.802 | 0.897 | 47.588 | 6.367 | 6.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 426 | ASP | -1 | -0.751 | -0.858 | 44.325 | -6.703 | -6.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 427 | THR | 0 | -0.020 | -0.026 | 43.802 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 428 | VAL | 0 | -0.069 | -0.044 | 42.812 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 429 | LEU | 0 | 0.013 | 0.011 | 43.147 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 430 | VAL | 0 | -0.022 | -0.004 | 42.024 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 431 | GLU | -1 | -0.902 | -0.967 | 44.121 | -6.687 | -6.687 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 432 | ASN | 0 | -0.055 | -0.033 | 45.195 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 433 | THR | 0 | 0.004 | 0.014 | 40.089 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 434 | PRO | 0 | 0.032 | 0.011 | 37.060 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 435 | ILE | 0 | -0.071 | -0.039 | 36.399 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 436 | ASP | -1 | -0.745 | -0.873 | 32.740 | -9.826 | -9.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 437 | TYR | 0 | 0.017 | 0.000 | 34.794 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 438 | LEU | 0 | 0.010 | 0.016 | 31.492 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 439 | ASP | -1 | -0.876 | -0.925 | 35.442 | -8.804 | -8.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 440 | PHE | 0 | 0.002 | 0.003 | 36.520 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 441 | ALA | 0 | -0.027 | -0.005 | 39.667 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 442 | SER | 0 | -0.099 | -0.053 | 40.643 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 443 | PRO | 0 | -0.024 | -0.014 | 42.474 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 444 | VAL | 0 | 0.015 | -0.004 | 44.422 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 445 | SER | 0 | 0.040 | 0.036 | 40.158 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 446 | GLY | 0 | 0.016 | 0.008 | 38.666 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 447 | LEU | 0 | -0.058 | -0.023 | 39.722 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 448 | GLY | 0 | 0.057 | 0.007 | 41.953 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 449 | SER | 0 | -0.035 | 0.002 | 42.416 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 450 | LYS | 1 | 0.852 | 0.942 | 36.437 | 8.421 | 8.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 451 | MET | 0 | -0.010 | -0.005 | 40.055 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 452 | GLY | 0 | 0.026 | -0.001 | 38.871 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 453 | LEU | 0 | -0.020 | -0.023 | 38.613 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 454 | ASP | -1 | -0.824 | -0.918 | 38.980 | -7.482 | -7.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 455 | ALA | 0 | 0.018 | 0.021 | 38.686 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 456 | THR | 0 | -0.038 | -0.036 | 38.051 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 457 | ASN | 0 | -0.015 | -0.027 | 40.272 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 458 | LYS | 1 | 0.733 | 0.887 | 42.898 | 7.053 | 7.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 459 | TRP | 0 | -0.002 | -0.005 | 42.116 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 460 | PRO | 0 | 0.004 | -0.009 | 47.715 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 461 | GLY | 0 | 0.006 | 0.009 | 51.180 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 462 | GLU | -1 | -0.791 | -0.872 | 45.340 | -6.803 | -6.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 463 | THR | 0 | -0.005 | 0.001 | 49.800 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 464 | GLN | 0 | -0.024 | -0.013 | 51.736 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 465 | ARG | 1 | 0.918 | 0.954 | 53.306 | 5.783 | 5.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 466 | GLU | -1 | -0.923 | -0.959 | 52.253 | -5.623 | -5.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 467 | TRP | 0 | -0.003 | 0.009 | 44.149 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 468 | GLY | 0 | 0.004 | 0.007 | 47.141 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 469 | ARG | 1 | 0.941 | 0.958 | 45.446 | 6.245 | 6.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 470 | PRO | 0 | 0.028 | 0.029 | 40.432 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 471 | ILE | 0 | 0.001 | -0.009 | 40.623 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 472 | LYS | 1 | 0.943 | 0.981 | 35.151 | 7.834 | 7.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 473 | LYS | 1 | 0.981 | 0.981 | 34.060 | 8.273 | 8.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 474 | ASP | -1 | -0.834 | -0.920 | 36.591 | -7.538 | -7.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 475 | PRO | 0 | -0.022 | -0.013 | 33.651 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 476 | ASP | -1 | -0.854 | -0.928 | 33.167 | -8.079 | -8.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 477 | VAL | 0 | -0.064 | -0.042 | 34.911 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 478 | VAL | 0 | -0.043 | -0.020 | 30.501 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 479 | ALA | 0 | 0.054 | 0.029 | 30.035 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 480 | HIS | 0 | -0.058 | -0.020 | 30.737 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 481 | ILE | 0 | -0.028 | -0.037 | 32.139 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 482 | ASP | -1 | -0.901 | -0.946 | 27.181 | -10.139 | -10.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 483 | ALA | 0 | -0.075 | -0.029 | 28.073 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 484 | ILE | 0 | -0.050 | -0.014 | 29.274 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 485 | TRP | 0 | -0.007 | 0.001 | 27.193 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 486 | ASP | -1 | -0.893 | -0.957 | 25.044 | -10.815 | -10.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 487 | GLU | -1 | -1.007 | -1.001 | 28.604 | -8.508 | -8.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 488 | LEU | 0 | -0.101 | -0.040 | 32.056 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 489 | ALA | 0 | 0.013 | 0.007 | 31.813 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 490 | ILE | 0 | -0.094 | -0.051 | 32.686 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 491 | PHE | -1 | -0.977 | -0.973 | 29.760 | -9.573 | -9.573 | 0.000 | 0.000 | 0.000 | 0.000 |