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: 9Q6J2
Calculation Name: 2BDE-A-Xray549
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2BDE
Chain ID: A
UniProt ID: Q5ZZB6
Base Structure: X-ray
Registration Date: 2025-10-11
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 458 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8762004.260521 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8576468.151941 |
| FMO2-HF: Total energy | -185536.10858 |
| FMO2-MP2: Total energy | -186081.499128 |
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:2:ASP)
Summations of interaction energy for
fragment #1(A:2: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. |
| -36.838 | -30.073 | 9.863 | -7.251 | -9.378 | 0.03 |
Interaction energy analysis for fragmet #1(A:2: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 | 4 | HIS | 0 | -0.031 | 0.004 | 2.016 | -14.810 | -10.793 | 6.175 | -4.633 | -5.559 | 0.040 |
| 4 | A | 5 | LYS | 1 | 0.905 | 0.957 | 3.935 | -10.913 | -10.596 | 0.012 | -0.214 | -0.116 | 0.001 |
| 6 | A | 7 | PHE | 0 | 0.007 | 0.007 | 1.992 | -2.913 | -1.159 | 3.620 | -2.195 | -3.179 | -0.009 |
| 330 | A | 331 | ILE | 0 | -0.037 | -0.026 | 2.825 | -2.535 | -1.858 | 0.056 | -0.209 | -0.524 | -0.002 |
| 5 | A | 6 | VAL | 0 | -0.023 | -0.004 | 6.583 | -2.021 | -2.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | VAL | 0 | -0.047 | -0.029 | 6.328 | -1.140 | -1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | ASN | 0 | 0.022 | 0.029 | 8.951 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | ARG | 1 | 0.812 | 0.882 | 11.605 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | ILE | 0 | 0.001 | 0.012 | 13.892 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | ILE | 0 | 0.025 | 0.022 | 14.257 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | ASN | 0 | -0.011 | 0.001 | 15.928 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | MET | 0 | 0.077 | 0.044 | 16.535 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | ARG | 1 | 0.880 | 0.934 | 19.373 | -1.604 | -1.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | LYS | 1 | 0.936 | 0.966 | 22.084 | -0.860 | -0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | ILE | 0 | -0.029 | 0.010 | 19.786 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | LYS | 1 | 0.871 | 0.925 | 23.002 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | LEU | 0 | -0.004 | 0.009 | 25.508 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | ILE | 0 | 0.004 | -0.007 | 19.997 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | GLY | 0 | 0.019 | 0.023 | 23.285 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | LEU | 0 | -0.007 | -0.023 | 20.058 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | ASP | -1 | -0.738 | -0.853 | 21.879 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | MET | 0 | -0.042 | -0.008 | 22.757 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | ASP | -1 | -0.764 | -0.884 | 24.041 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | HIS | 0 | 0.035 | 0.021 | 19.913 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | THR | 0 | -0.094 | -0.050 | 17.806 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | LEU | 0 | -0.065 | -0.022 | 18.710 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | ILE | 0 | -0.037 | -0.017 | 21.406 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | ARG | 1 | 0.906 | 0.941 | 15.322 | 1.420 | 1.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | TYR | 0 | 0.004 | -0.035 | 20.215 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | ASN | 0 | -0.028 | -0.009 | 19.904 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | SER | 0 | 0.031 | -0.016 | 17.799 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | LYS | 1 | 0.954 | 0.991 | 20.708 | 1.301 | 1.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | ASN | 0 | -0.070 | -0.058 | 22.498 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | PHE | 0 | -0.014 | -0.006 | 23.651 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | GLU | -1 | -0.768 | -0.895 | 22.452 | -1.030 | -1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | SER | 0 | -0.041 | -0.013 | 25.461 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | LEU | 0 | -0.027 | -0.008 | 28.235 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | VAL | 0 | 0.028 | 0.007 | 27.668 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | TYR | 0 | -0.044 | -0.050 | 29.093 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | ASP | -1 | -0.882 | -0.957 | 30.859 | -0.619 | -0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | LEU | 0 | 0.010 | 0.004 | 33.392 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | VAL | 0 | 0.002 | 0.009 | 32.372 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | LYS | 1 | 0.809 | 0.925 | 34.772 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | GLU | -1 | -0.989 | -0.992 | 36.688 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | ARG | 1 | 0.853 | 0.891 | 38.327 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | LEU | 0 | 0.016 | 0.000 | 36.650 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | ALA | 0 | -0.024 | -0.020 | 40.567 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | GLU | -1 | -0.947 | -0.957 | 42.848 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | SER | 0 | -0.051 | -0.041 | 42.938 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | PHE | 0 | -0.046 | -0.026 | 41.329 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | HIS | 0 | -0.033 | 0.000 | 44.696 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | TYR | 0 | -0.040 | -0.055 | 39.729 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | PRO | 0 | 0.006 | 0.013 | 43.389 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | GLU | -1 | -0.755 | -0.872 | 43.477 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | GLU | -1 | -0.979 | -1.009 | 42.635 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | ILE | 0 | 0.003 | 0.003 | 38.731 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | LYS | 1 | 0.877 | 0.918 | 38.398 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | LYS | 1 | 0.872 | 0.945 | 39.097 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | PHE | 0 | -0.025 | 0.004 | 34.906 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | LYS | 1 | 0.926 | 0.970 | 29.757 | 0.852 | 0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | PHE | 0 | 0.070 | 0.033 | 25.096 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | ASN | 0 | -0.073 | -0.077 | 26.412 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | PHE | 0 | 0.037 | 0.023 | 18.398 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | ASP | -1 | -0.855 | -0.925 | 20.873 | -1.655 | -1.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | ASP | -1 | -0.807 | -0.883 | 22.488 | -1.020 | -1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | ALA | 0 | -0.046 | 0.002 | 22.912 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | ILE | 0 | 0.016 | 0.006 | 16.559 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | ARG | 1 | 0.795 | 0.850 | 15.227 | 2.038 | 2.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | GLY | 0 | 0.003 | -0.016 | 17.104 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | LEU | 0 | -0.072 | -0.015 | 18.542 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | VAL | 0 | -0.019 | -0.001 | 21.677 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | ILE | 0 | 0.039 | 0.017 | 24.846 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ASP | -1 | -0.785 | -0.865 | 28.448 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | SER | 0 | -0.005 | -0.003 | 31.799 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | LYS | 1 | 0.890 | 0.950 | 34.576 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | ASN | 0 | -0.054 | -0.047 | 34.585 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | GLY | 0 | 0.044 | 0.035 | 34.427 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | ASN | 0 | -0.031 | -0.025 | 30.919 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | ILE | 0 | 0.018 | 0.019 | 25.464 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | LEU | 0 | -0.014 | -0.024 | 25.619 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | LYS | 1 | 0.858 | 0.949 | 16.071 | 2.093 | 2.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | LEU | 0 | 0.012 | 0.010 | 21.362 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | SER | 0 | -0.015 | -0.038 | 18.674 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | ARG | 1 | 0.825 | 0.897 | 16.375 | 0.894 | 0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | TYR | 0 | -0.027 | -0.019 | 18.787 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | GLY | 0 | 0.063 | 0.027 | 22.212 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ALA | 0 | -0.024 | -0.004 | 23.248 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | ILE | 0 | -0.006 | -0.006 | 23.203 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | ARG | 1 | 0.899 | 0.959 | 19.874 | 1.236 | 1.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | LEU | 0 | -0.002 | -0.005 | 21.705 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | SER | 0 | 0.029 | 0.003 | 25.044 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | TYR | 0 | -0.019 | -0.010 | 25.105 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | HIS | 1 | 0.826 | 0.910 | 29.831 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | GLY | 0 | 0.027 | 0.003 | 33.113 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | THR | 0 | -0.075 | -0.069 | 30.727 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | LYS | 1 | 0.909 | 0.957 | 30.914 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | GLN | 0 | -0.019 | -0.006 | 27.096 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | ILE | 0 | -0.033 | -0.012 | 30.692 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | SER | 0 | 0.002 | -0.015 | 31.083 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | PHE | 0 | 0.043 | 0.010 | 29.688 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | SER | 0 | 0.038 | 0.010 | 31.709 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | ASP | -1 | -0.850 | -0.918 | 35.301 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | GLN | 0 | 0.016 | 0.007 | 28.023 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | LYS | 1 | 0.922 | 0.954 | 32.800 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | LYS | 1 | 0.878 | 0.956 | 34.255 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | ILE | 0 | -0.049 | -0.016 | 35.028 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | TYR | 0 | -0.020 | -0.044 | 31.794 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ARG | 1 | 0.928 | 0.978 | 34.615 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | SER | 0 | -0.004 | -0.005 | 31.950 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | ILE | 0 | 0.055 | 0.036 | 26.618 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | TYR | 0 | -0.044 | -0.017 | 25.231 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | VAL | 0 | -0.020 | -0.005 | 27.285 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | ASP | -1 | -0.852 | -0.921 | 28.465 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | LEU | 0 | -0.036 | -0.032 | 25.202 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | GLY | 0 | -0.005 | 0.008 | 28.711 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | ASP | -1 | -0.828 | -0.901 | 31.752 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | PRO | 0 | 0.004 | -0.004 | 32.551 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | ASN | 0 | -0.065 | -0.050 | 34.021 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | TYR | 0 | -0.017 | 0.002 | 28.869 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | MET | 0 | -0.032 | -0.005 | 28.486 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | ALA | 0 | 0.054 | 0.013 | 24.344 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | ILE | 0 | -0.033 | -0.016 | 23.642 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | ASP | -1 | -0.725 | -0.838 | 18.781 | -1.441 | -1.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | THR | 0 | -0.011 | -0.018 | 21.504 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | SER | 0 | 0.037 | 0.033 | 21.669 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | PHE | 0 | 0.062 | 0.032 | 22.695 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | SER | 0 | -0.024 | -0.026 | 21.912 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | ILE | 0 | -0.008 | 0.011 | 19.390 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | ALA | 0 | 0.017 | -0.006 | 23.402 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | PHE | 0 | -0.012 | -0.002 | 26.832 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | CYS | 0 | -0.031 | -0.024 | 25.180 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | ILE | 0 | -0.048 | -0.019 | 24.569 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | LEU | 0 | -0.003 | 0.002 | 28.297 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | TYR | 0 | -0.017 | -0.030 | 30.662 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | GLY | 0 | 0.043 | 0.016 | 30.862 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | GLN | 0 | 0.051 | 0.043 | 32.007 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | LEU | 0 | -0.022 | -0.009 | 34.602 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | VAL | 0 | -0.023 | 0.006 | 34.426 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | ASP | -1 | -0.782 | -0.861 | 35.035 | -0.619 | -0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | LEU | 0 | -0.041 | -0.022 | 37.896 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | LYS | 1 | 0.790 | 0.897 | 39.957 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | ASP | -1 | -0.809 | -0.883 | 39.214 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | THR | 0 | -0.099 | -0.035 | 41.987 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | ASN | 0 | -0.020 | -0.023 | 44.236 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | PRO | 0 | 0.026 | 0.025 | 45.326 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | ASP | -1 | -0.892 | -0.944 | 46.319 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | LYS | 1 | 0.906 | 0.949 | 47.573 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | MET | 0 | 0.006 | 0.027 | 40.178 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | PRO | 0 | 0.070 | 0.043 | 42.326 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | SER | 0 | 0.013 | 0.002 | 42.079 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | TYR | 0 | 0.000 | -0.033 | 36.945 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | GLN | 0 | -0.035 | -0.008 | 36.939 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | ALA | 0 | 0.028 | 0.013 | 37.956 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | ILE | 0 | 0.021 | 0.020 | 36.387 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | ALA | 0 | 0.008 | -0.003 | 33.716 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | GLN | 0 | -0.034 | -0.026 | 34.843 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | ASP | -1 | -0.774 | -0.862 | 37.363 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | VAL | 0 | 0.003 | 0.005 | 32.438 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | GLN | 0 | 0.044 | 0.016 | 29.823 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | TYR | 0 | -0.013 | 0.001 | 34.018 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | CYS | 0 | -0.025 | -0.011 | 36.185 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | VAL | 0 | 0.004 | 0.000 | 29.803 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | ASP | -1 | -0.898 | -0.951 | 32.453 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | LYS | 0 | 0.011 | 0.047 | 34.107 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | VAL | 0 | 0.004 | 0.008 | 33.316 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | HIS | 0 | -0.070 | -0.057 | 29.077 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | SER | 0 | -0.136 | -0.082 | 33.418 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | ASP | -1 | -0.788 | -0.842 | 36.448 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | GLY | 0 | 0.026 | 0.018 | 36.901 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | THR | 0 | -0.047 | -0.069 | 36.904 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | LEU | 0 | 0.010 | 0.013 | 29.573 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | LYS | 1 | 0.922 | 0.943 | 30.144 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | ASN | 0 | -0.006 | -0.014 | 33.717 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | ILE | 0 | -0.006 | 0.009 | 33.254 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | ILE | 0 | 0.006 | 0.004 | 28.456 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | ILE | 0 | -0.006 | -0.002 | 31.885 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | LYS | 1 | 0.939 | 0.971 | 33.936 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | ASN | 0 | -0.062 | -0.027 | 31.870 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | LEU | 0 | 0.043 | 0.035 | 29.907 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | LYS | 1 | 0.930 | 0.955 | 27.553 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | LYS | 1 | 0.914 | 0.976 | 27.518 | 0.620 | 0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | TYR | 0 | 0.069 | 0.035 | 26.073 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | VAL | 0 | 0.033 | 0.040 | 24.311 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | ILE | 0 | -0.053 | -0.024 | 18.732 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | ARG | 1 | 0.840 | 0.918 | 22.361 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | GLU | -1 | -0.761 | -0.843 | 16.572 | -1.084 | -1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | LYS | 1 | 0.832 | 0.899 | 21.100 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | GLU | -1 | -0.789 | -0.888 | 17.579 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | VAL | 0 | 0.006 | 0.008 | 18.453 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | VAL | 0 | 0.005 | 0.006 | 20.299 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | GLU | -1 | -0.839 | -0.907 | 21.802 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | GLY | 0 | 0.048 | 0.012 | 19.946 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | LEU | 0 | -0.026 | -0.021 | 20.855 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | LYS | 1 | 0.826 | 0.893 | 23.402 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | HIS | 0 | -0.008 | 0.002 | 19.662 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | PHE | 0 | 0.012 | -0.015 | 17.096 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | ILE | 0 | 0.013 | 0.019 | 23.175 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | ARG | 1 | 0.882 | 0.951 | 26.394 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | TYR | 0 | -0.039 | -0.024 | 23.366 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | GLY | 0 | -0.023 | -0.012 | 26.144 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | LYS | 1 | 0.789 | 0.907 | 21.770 | -0.735 | -0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | LYS | 1 | 0.897 | 0.937 | 25.940 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | ILE | 0 | 0.017 | 0.012 | 23.578 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | PHE | 0 | -0.016 | 0.004 | 26.087 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | ILE | 0 | 0.010 | 0.007 | 25.552 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | LEU | 0 | -0.006 | 0.005 | 25.888 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | THR | 0 | 0.013 | 0.007 | 26.987 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | ASN | 0 | 0.022 | 0.011 | 28.893 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | SER | 0 | -0.012 | 0.008 | 29.785 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | GLU | -1 | -0.739 | -0.846 | 32.316 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | TYR | 0 | 0.033 | 0.021 | 34.766 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | SER | 0 | -0.015 | -0.029 | 36.245 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | TYR | 0 | -0.012 | -0.004 | 29.330 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | SER | 0 | 0.002 | -0.034 | 31.745 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | LYS | 1 | 0.888 | 0.968 | 32.150 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | LEU | 0 | -0.007 | -0.012 | 34.378 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | LEU | 0 | 0.004 | 0.005 | 27.640 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | LEU | 0 | 0.013 | -0.003 | 27.414 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | ASP | -1 | -0.884 | -0.912 | 29.611 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | TYR | 0 | -0.009 | -0.024 | 27.235 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | ALA | 0 | -0.020 | -0.019 | 25.378 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | LEU | 0 | -0.020 | -0.005 | 24.891 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | SER | 0 | 0.035 | -0.026 | 27.826 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | PRO | 0 | -0.092 | -0.043 | 29.242 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | PHE | 0 | -0.021 | -0.013 | 24.895 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | LEU | 0 | -0.040 | 0.004 | 28.620 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | ASP | -1 | -0.856 | -0.922 | 31.112 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | LYS | 1 | 0.911 | 0.929 | 33.709 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | GLY | 0 | 0.007 | 0.007 | 37.498 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | GLU | -1 | -0.826 | -0.879 | 31.859 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | HIS | 0 | 0.011 | -0.003 | 34.416 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | TRP | 0 | 0.050 | 0.025 | 30.389 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | GLN | 0 | 0.028 | -0.003 | 30.943 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | GLY | 0 | -0.011 | -0.001 | 33.395 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | LEU | 0 | -0.052 | -0.029 | 26.703 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | PHE | 0 | -0.052 | -0.034 | 25.591 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | GLU | -1 | -0.823 | -0.881 | 30.202 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | PHE | 0 | 0.009 | -0.016 | 31.140 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | VAL | 0 | 0.004 | 0.002 | 30.711 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | ILE | 0 | -0.030 | 0.001 | 30.800 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | THR | 0 | 0.002 | -0.019 | 31.555 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | LEU | 0 | 0.000 | -0.014 | 33.741 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | ALA | 0 | 0.006 | 0.001 | 30.466 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | ASN | 0 | -0.008 | -0.012 | 32.585 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | LYS | 1 | 0.810 | 0.884 | 25.124 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | PRO | 0 | 0.007 | 0.015 | 27.704 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | ARG | 1 | 0.897 | 0.938 | 28.725 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | PHE | 0 | 0.005 | 0.025 | 29.158 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | PHE | 0 | 0.015 | -0.013 | 24.955 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | TYR | 0 | -0.015 | -0.017 | 29.326 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | ASP | -1 | -0.837 | -0.901 | 32.092 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | ASN | 0 | -0.042 | -0.032 | 35.320 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | LEU | 0 | -0.026 | 0.000 | 35.895 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | ARG | 1 | 0.993 | 1.003 | 38.186 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | PHE | 0 | 0.040 | 0.027 | 34.170 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | LEU | 0 | -0.035 | -0.008 | 39.678 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | SER | 0 | 0.036 | 0.014 | 40.010 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | VAL | 0 | -0.004 | -0.012 | 38.680 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | ASN | 0 | 0.003 | 0.004 | 41.426 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | PRO | 0 | -0.035 | -0.025 | 39.585 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | GLU | -1 | -0.906 | -0.944 | 41.216 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | ASN | 0 | -0.029 | -0.024 | 44.136 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | GLY | 0 | 0.004 | 0.013 | 42.133 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | THR | 0 | 0.003 | -0.004 | 43.079 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | MET | 0 | -0.022 | -0.012 | 41.816 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | THR | 0 | -0.003 | 0.006 | 44.894 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | ASN | 0 | -0.027 | -0.028 | 44.757 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | VAL | 0 | -0.009 | 0.008 | 41.178 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | HIS | 0 | -0.009 | -0.005 | 44.506 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | GLY | 0 | 0.041 | 0.016 | 44.884 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | PRO | 0 | -0.020 | 0.007 | 40.888 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | ILE | 0 | -0.047 | -0.016 | 34.928 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | VAL | 0 | 0.000 | 0.001 | 38.885 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | PRO | 0 | 0.025 | 0.013 | 35.908 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | GLY | 0 | 0.033 | 0.025 | 35.900 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | VAL | 0 | -0.029 | -0.012 | 35.643 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | TYR | 0 | -0.023 | -0.024 | 35.823 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | GLN | 0 | 0.006 | -0.008 | 36.248 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | GLY | 0 | 0.011 | 0.019 | 36.083 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | GLY | 0 | 0.005 | -0.023 | 35.037 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | ASN | 0 | -0.041 | -0.035 | 33.400 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | ALA | 0 | 0.046 | 0.014 | 29.628 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | LYS | 1 | 0.914 | 0.985 | 31.517 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | LYS | 1 | 0.873 | 0.902 | 34.121 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | PHE | 0 | -0.014 | -0.003 | 29.604 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | THR | 0 | -0.020 | -0.039 | 30.719 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | GLU | -1 | -0.940 | -0.972 | 32.648 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | ASP | -1 | -0.790 | -0.875 | 36.297 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | LEU | 0 | -0.053 | -0.023 | 31.766 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | GLY | 0 | -0.036 | 0.002 | 34.662 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | VAL | 0 | -0.079 | -0.041 | 30.017 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | GLY | 0 | 0.045 | 0.023 | 29.513 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | GLY | 0 | 0.035 | 0.002 | 27.681 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | ASP | -1 | -0.940 | -0.991 | 24.113 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | GLU | -1 | -0.826 | -0.891 | 23.502 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | ILE | 0 | 0.005 | 0.012 | 24.927 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | LEU | 0 | -0.034 | -0.023 | 17.228 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | TYR | 0 | 0.025 | 0.016 | 21.399 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | ILE | 0 | -0.004 | -0.014 | 16.215 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | GLY | 0 | 0.032 | 0.016 | 18.289 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | ASP | -1 | -0.758 | -0.855 | 16.882 | -1.015 | -1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | HIS | 0 | -0.038 | -0.034 | 17.057 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | ILE | 0 | -0.058 | -0.027 | 17.213 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | TYR | 0 | -0.039 | -0.014 | 20.805 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | GLY | 0 | 0.029 | -0.001 | 24.217 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | ASP | -1 | -0.828 | -0.917 | 24.543 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | ILE | 0 | 0.014 | 0.011 | 19.687 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | LEU | 0 | -0.041 | -0.006 | 23.739 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | ARG | 1 | 0.957 | 0.972 | 26.412 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | LEU | 0 | -0.018 | 0.000 | 23.786 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | LYS | 1 | 0.794 | 0.897 | 21.069 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | LYS | 1 | 0.829 | 0.901 | 25.102 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | ASP | -1 | -0.827 | -0.902 | 28.495 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | CYS | 0 | -0.040 | 0.010 | 26.170 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | ASN | 0 | -0.035 | -0.034 | 27.107 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | TRP | 0 | 0.044 | 0.039 | 23.998 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | ARG | 1 | 0.826 | 0.893 | 17.630 | -0.745 | -0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | THR | 0 | 0.015 | 0.014 | 19.118 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | ALA | 0 | -0.010 | 0.009 | 14.646 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | LEU | 0 | -0.023 | -0.016 | 13.997 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | VAL | 0 | -0.059 | -0.002 | 12.682 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | VAL | 0 | 0.005 | -0.011 | 10.630 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | GLU | -1 | -0.782 | -0.860 | 10.668 | -2.695 | -2.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | GLU | -1 | -0.814 | -0.922 | 11.677 | -2.982 | -2.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | LEU | 0 | -0.035 | -0.026 | 5.792 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | GLY | 0 | 0.054 | 0.047 | 7.107 | -1.968 | -1.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | GLU | -1 | -0.852 | -0.932 | 8.845 | -4.219 | -4.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | GLU | -1 | -0.823 | -0.885 | 7.893 | -4.918 | -4.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | ALA | 0 | 0.006 | 0.010 | 5.831 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | SER | 0 | -0.006 | -0.028 | 8.938 | 0.922 | 0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | GLN | 0 | -0.008 | 0.003 | 5.675 | 2.243 | 2.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | ILE | 0 | -0.026 | -0.012 | 4.804 | 1.013 | 1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | ARG | 1 | 0.827 | 0.912 | 7.784 | 4.554 | 4.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | ALA | 0 | 0.044 | 0.028 | 10.862 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | LEU | 0 | 0.016 | 0.023 | 7.182 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | PRO | 0 | -0.005 | -0.011 | 10.745 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | ILE | 0 | -0.031 | -0.023 | 14.354 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | GLU | -1 | -0.930 | -0.961 | 9.803 | -3.412 | -3.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | LYS | 1 | 0.892 | 0.950 | 13.656 | 0.731 | 0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | LYS | 1 | 0.850 | 0.941 | 15.175 | 1.278 | 1.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | ILE | 0 | -0.001 | 0.000 | 15.208 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | GLY | 0 | 0.008 | 0.013 | 16.881 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | GLU | -1 | -0.879 | -0.957 | 17.751 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | ALA | 0 | 0.025 | 0.014 | 20.526 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | MET | 0 | -0.011 | -0.008 | 20.205 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | ALA | 0 | -0.029 | -0.011 | 21.186 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | ILE | 0 | 0.004 | 0.001 | 22.994 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | LYS | 1 | 0.859 | 0.918 | 25.627 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | LYS | 1 | 0.932 | 0.966 | 21.924 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | GLU | -1 | -0.872 | -0.920 | 26.493 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | LEU | 0 | 0.042 | 0.028 | 28.744 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | GLU | -1 | -0.907 | -0.971 | 29.205 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | GLN | 0 | -0.091 | -0.047 | 29.797 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | LYS | 1 | 0.880 | 0.916 | 31.685 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | TYR | 0 | -0.026 | -0.003 | 34.282 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | VAL | 0 | 0.000 | -0.009 | 33.536 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | ASP | -1 | -0.853 | -0.904 | 34.870 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | LEU | 0 | -0.059 | -0.025 | 37.540 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | CYS | 0 | -0.025 | -0.014 | 39.100 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | THR | 0 | -0.031 | -0.034 | 38.705 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | ARG | 1 | 0.910 | 0.945 | 41.440 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | SER | 0 | 0.003 | -0.020 | 43.720 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | ILE | 0 | -0.092 | -0.049 | 43.559 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | ASP | -1 | -0.977 | -0.958 | 43.916 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | GLU | -1 | -0.857 | -0.901 | 45.803 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | SER | 0 | -0.066 | -0.039 | 47.979 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | SER | 0 | -0.040 | -0.035 | 49.818 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | GLN | 0 | -0.076 | -0.035 | 49.831 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | GLN | 0 | -0.010 | -0.010 | 48.739 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | TYR | 0 | 0.026 | 0.008 | 44.432 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | ASP | -1 | -0.848 | -0.901 | 45.103 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | GLN | 0 | 0.009 | -0.015 | 45.516 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | GLU | -1 | -0.910 | -0.931 | 41.625 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | ILE | 0 | 0.009 | -0.016 | 40.603 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | HIS | 0 | -0.008 | -0.001 | 40.314 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | ASP | -1 | -0.901 | -0.953 | 40.851 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | LEU | 0 | -0.008 | -0.007 | 35.844 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | GLN | 0 | 0.008 | 0.013 | 35.987 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | LEU | 0 | -0.003 | -0.002 | 36.732 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | GLN | 0 | -0.038 | -0.011 | 34.175 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | ILE | 0 | 0.012 | 0.000 | 30.824 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | SER | 0 | -0.009 | -0.006 | 31.108 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | THR | 0 | -0.070 | -0.035 | 32.113 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | VAL | 0 | 0.004 | 0.004 | 26.593 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | ASP | -1 | -0.811 | -0.901 | 27.037 | -0.644 | -0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | LEU | 0 | -0.019 | 0.000 | 27.151 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | GLN | 0 | -0.046 | -0.028 | 25.813 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | ILE | 0 | 0.034 | 0.015 | 21.837 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | SER | 0 | -0.020 | -0.005 | 22.556 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | ARG | 1 | 0.959 | 0.976 | 23.843 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | LEU | 0 | 0.018 | 0.016 | 20.050 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | LEU | 0 | -0.015 | -0.013 | 18.170 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | GLN | 0 | -0.012 | 0.003 | 19.633 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 397 | GLU | -1 | -0.877 | -0.952 | 19.622 | -1.178 | -1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 398 | GLN | 0 | 0.001 | 0.008 | 14.072 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | ASN | 0 | -0.055 | -0.048 | 16.266 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | SER | 0 | -0.093 | -0.049 | 18.446 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | PHE | 0 | -0.027 | -0.010 | 13.809 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 402 | TYR | 0 | 0.015 | 0.001 | 10.755 | -0.784 | -0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 403 | ASN | 0 | 0.033 | 0.005 | 15.882 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 404 | PRO | 0 | 0.019 | 0.006 | 18.573 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 405 | LYS | 1 | 0.798 | 0.915 | 21.737 | 1.162 | 1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 406 | TRP | 0 | -0.032 | -0.044 | 19.695 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 407 | GLU | -1 | -0.846 | -0.927 | 15.529 | -2.544 | -2.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 408 | ARG | 1 | 0.910 | 0.962 | 9.795 | 4.079 | 4.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 409 | VAL | 0 | -0.023 | 0.002 | 12.044 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 410 | PHE | 0 | 0.002 | 0.000 | 9.343 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 411 | ARG | 1 | 0.879 | 0.942 | 9.178 | 3.234 | 3.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 412 | ALA | 0 | 0.018 | -0.003 | 13.527 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 413 | GLY | 0 | -0.027 | -0.005 | 16.758 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 414 | ALA | 0 | 0.042 | 0.022 | 15.562 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 415 | GLU | -1 | -0.824 | -0.876 | 14.609 | -1.059 | -1.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 416 | GLU | -1 | -0.828 | -0.917 | 12.415 | -1.412 | -1.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 417 | SER | 0 | -0.028 | -0.035 | 13.845 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 418 | TYR | 0 | -0.004 | -0.004 | 15.882 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 419 | PHE | 0 | 0.051 | 0.026 | 12.710 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 420 | ALA | 0 | 0.014 | 0.016 | 11.877 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 421 | TYR | 0 | 0.030 | 0.020 | 13.298 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 422 | GLN | 0 | -0.044 | -0.025 | 16.134 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 423 | VAL | 0 | 0.006 | 0.004 | 11.067 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 424 | ASP | -1 | -0.893 | -0.944 | 13.180 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 425 | ARG | 1 | 0.914 | 0.965 | 14.232 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 426 | PHE | 0 | 0.013 | -0.005 | 17.296 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 427 | ALA | 0 | -0.024 | 0.007 | 13.669 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 428 | CYS | 0 | -0.125 | -0.060 | 14.320 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 429 | ILE | 0 | 0.037 | 0.002 | 10.817 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 430 | TYR | 0 | 0.053 | 0.013 | 6.824 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 431 | MET | 0 | -0.021 | 0.010 | 7.938 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 432 | GLU | -1 | -0.841 | -0.895 | 8.045 | -4.195 | -4.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 433 | LYS | 1 | 0.794 | 0.848 | 9.680 | 2.870 | 2.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 434 | LEU | 0 | 0.039 | 0.016 | 12.616 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 435 | SER | 0 | 0.011 | -0.043 | 14.479 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 436 | ASP | -1 | -0.759 | -0.855 | 9.526 | -2.043 | -2.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 437 | LEU | 0 | -0.032 | -0.025 | 11.650 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 438 | LEU | 0 | -0.064 | -0.034 | 13.364 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 439 | GLU | -1 | -0.869 | -0.927 | 11.569 | 0.793 | 0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 440 | HIS | 0 | -0.049 | -0.029 | 9.493 | 1.343 | 1.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 441 | SER | 0 | 0.020 | 0.016 | 14.536 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 442 | PRO | 0 | 0.060 | 0.052 | 17.203 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 443 | MET | 0 | -0.025 | -0.015 | 19.537 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 444 | THR | 0 | 0.003 | -0.015 | 13.098 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 445 | TYR | 0 | -0.061 | -0.033 | 15.511 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 446 | PHE | 0 | 0.060 | 0.030 | 10.176 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 447 | ARG | 1 | 0.934 | 0.940 | 11.164 | -2.940 | -2.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 448 | ALA | 0 | 0.053 | 0.041 | 9.935 | 0.735 | 0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 449 | ASN | 0 | 0.026 | 0.013 | 6.006 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 450 | ARG | 1 | 0.953 | 0.967 | 10.311 | -1.910 | -1.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 451 | ARG | 1 | 0.898 | 0.943 | 12.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 452 | LEU | 0 | 0.042 | 0.042 | 13.416 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 453 | LEU | 0 | -0.045 | -0.030 | 15.872 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 454 | ALA | 0 | 0.006 | -0.006 | 18.886 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 455 | HIS | 0 | 0.013 | 0.012 | 20.514 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 456 | ASP | -1 | -0.905 | -0.945 | 19.193 | 0.765 | 0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 457 | ILE | 0 | -0.040 | -0.023 | 20.555 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 458 | ASP | -1 | -0.936 | -0.973 | 14.946 | 1.629 | 1.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 459 | ILE | -1 | -0.999 | -0.985 | 17.712 | 1.376 | 1.376 | 0.000 | 0.000 | 0.000 | 0.000 |