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: 9QKL2
Calculation Name: 1HDH-A-Xray547
Preferred Name: Arylsulfatase
Target Type: SINGLE PROTEIN
Ligand Name: 3,3-dihydroxy l-alanine | calcium ion
Ligand 3-letter code: DDZ | CA
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1HDH
Chain ID: A
ChEMBL ID: CHEMBL5816
UniProt ID: P51691
Base Structure: X-ray
Registration Date: 2025-10-06
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 525 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -11474190.604079 |
|---|---|
| FMO2-HF: Nuclear repulsion | 11270433.917044 |
| FMO2-HF: Total energy | -203756.687035 |
| FMO2-MP2: Total energy | -204361.646201 |
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:3:LYS)
Summations of interaction energy for
fragment #1(A:3:LYS)
| 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. |
| -449.506 | -446.68 | 23.866 | -13.303 | -13.388 | -0.165 |
Interaction energy analysis for fragmet #1(A:3:LYS)
| 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 | 5 | PRO | 0 | 0.027 | 0.032 | 2.561 | -18.370 | -14.936 | 0.987 | -1.841 | -2.580 | -0.018 |
| 4 | A | 6 | ASN | 0 | 0.013 | 0.009 | 3.164 | 8.320 | 8.921 | 0.002 | -0.202 | -0.401 | -0.001 |
| 198 | A | 200 | PRO | 0 | -0.013 | 0.011 | 4.476 | -0.700 | -0.563 | -0.001 | -0.008 | -0.128 | 0.000 |
| 304 | A | 306 | GLU | -1 | -0.794 | -0.882 | 1.811 | -192.797 | -195.843 | 18.369 | -9.028 | -6.295 | -0.115 |
| 305 | A | 307 | LEU | 0 | -0.033 | 0.012 | 4.466 | -1.941 | -1.892 | -0.001 | -0.004 | -0.044 | 0.000 |
| 307 | A | 309 | ASN | 0 | -0.104 | -0.065 | 2.303 | -26.423 | -24.879 | 4.511 | -2.215 | -3.840 | -0.031 |
| 308 | A | 310 | THR | 0 | 0.009 | -0.013 | 4.744 | -5.791 | -5.684 | -0.001 | -0.005 | -0.100 | 0.000 |
| 5 | A | 7 | PHE | 0 | -0.004 | -0.007 | 6.127 | 2.369 | 2.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 8 | LEU | 0 | -0.012 | -0.007 | 9.843 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | VAL | 0 | 0.021 | 0.016 | 12.455 | 1.189 | 1.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | ILE | 0 | -0.011 | -0.010 | 15.692 | 1.072 | 1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | VAL | 0 | -0.018 | -0.017 | 18.580 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | ALA | 0 | 0.004 | 0.001 | 22.239 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | ASP | -1 | -0.807 | -0.907 | 25.374 | -20.139 | -20.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | ASP | -1 | -0.768 | -0.880 | 28.752 | -17.944 | -17.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | LEU | 0 | -0.027 | -0.004 | 26.722 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | GLY | 0 | 0.034 | 0.013 | 30.318 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | PHE | 0 | -0.031 | -0.034 | 29.227 | -0.632 | -0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | SER | 0 | 0.035 | 0.014 | 30.188 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | ASP | -1 | -0.722 | -0.842 | 30.437 | -18.403 | -18.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 20 | ILE | 0 | -0.034 | -0.006 | 24.441 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | GLY | 0 | 0.076 | 0.060 | 27.858 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | ALA | 0 | -0.048 | -0.036 | 24.804 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | PHE | 0 | -0.074 | -0.057 | 23.938 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | GLY | 0 | 0.023 | -0.005 | 28.845 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | GLY | 0 | -0.017 | 0.005 | 30.898 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | GLU | -1 | -0.775 | -0.860 | 32.329 | -17.656 | -17.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | ILE | 0 | -0.037 | -0.010 | 30.010 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | ALA | 0 | -0.012 | -0.003 | 28.997 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | THR | 0 | -0.014 | -0.013 | 24.980 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | PRO | 0 | 0.020 | 0.012 | 23.543 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | ASN | 0 | -0.081 | -0.060 | 19.002 | -1.937 | -1.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | LEU | 0 | 0.008 | -0.010 | 19.218 | -1.670 | -1.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | ASP | -1 | -0.786 | -0.891 | 21.083 | -23.810 | -23.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 34 | ALA | 0 | -0.010 | -0.006 | 18.677 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 35 | LEU | 0 | -0.048 | -0.034 | 14.423 | -1.469 | -1.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | ALA | 0 | 0.010 | 0.006 | 17.767 | -0.907 | -0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | ILE | 0 | -0.023 | -0.013 | 20.896 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | ALA | 0 | 0.007 | 0.010 | 16.428 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | GLY | 0 | -0.025 | -0.015 | 16.962 | -1.926 | -1.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | LEU | 0 | -0.069 | -0.018 | 17.808 | 1.240 | 1.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | ARG | 1 | 0.916 | 0.951 | 20.541 | 23.772 | 23.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | LEU | 0 | -0.031 | -0.020 | 21.518 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | THR | 0 | 0.029 | 0.002 | 24.983 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | ASP | -1 | -0.701 | -0.837 | 28.336 | -19.241 | -19.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 45 | PHE | 0 | -0.005 | 0.002 | 22.793 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | HIS | 1 | 0.818 | 0.905 | 26.941 | 21.244 | 21.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | THR | 0 | -0.042 | -0.019 | 26.644 | -0.986 | -0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | ALA | 0 | 0.016 | 0.005 | 28.882 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | SER | 0 | 0.013 | 0.024 | 31.818 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | THR | 0 | -0.009 | -0.049 | 33.501 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | THR | 0 | 0.049 | 0.013 | 29.984 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | SER | 0 | 0.020 | 0.026 | 29.229 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | PRO | 0 | 0.006 | 0.003 | 29.903 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | THR | 0 | 0.072 | 0.026 | 26.193 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | ARG | 1 | 0.805 | 0.902 | 25.224 | 21.949 | 21.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | SER | 0 | 0.004 | -0.006 | 25.069 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | MET | 0 | -0.019 | 0.019 | 26.581 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | LEU | 0 | -0.018 | -0.004 | 19.944 | -0.862 | -0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | LEU | 0 | -0.010 | 0.005 | 19.850 | -1.629 | -1.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | THR | 0 | 0.001 | -0.014 | 21.859 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | GLY | 0 | 0.018 | 0.016 | 23.106 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | THR | 0 | 0.011 | 0.000 | 23.749 | 0.755 | 0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | ASP | -1 | -0.710 | -0.850 | 27.583 | -18.991 | -18.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | HIS | 1 | 0.821 | 0.900 | 30.855 | 18.237 | 18.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | HIS | 1 | 0.762 | 0.872 | 32.000 | 17.302 | 17.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | ILE | 0 | 0.019 | 0.029 | 31.561 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | ALA | 0 | 0.006 | -0.011 | 28.914 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | GLY | 0 | 0.043 | 0.031 | 30.783 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | ILE | 0 | -0.047 | -0.001 | 31.285 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | GLY | 0 | 0.042 | 0.036 | 34.154 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | THR | 0 | -0.006 | -0.007 | 36.826 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | MET | 0 | -0.014 | 0.022 | 34.584 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | ALA | 0 | 0.080 | 0.042 | 36.122 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | GLU | -1 | -0.830 | -0.906 | 36.320 | -16.784 | -16.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | ALA | 0 | -0.110 | -0.071 | 40.272 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | LEU | 0 | 0.032 | 0.049 | 38.982 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | THR | 0 | -0.032 | -0.043 | 42.817 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 78 | PRO | 0 | 0.032 | 0.014 | 46.041 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | GLU | -1 | -0.860 | -0.916 | 48.468 | -12.709 | -12.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | LEU | 0 | -0.037 | -0.019 | 42.769 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 81 | GLU | -1 | -0.847 | -0.905 | 43.488 | -14.922 | -14.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 82 | GLY | 0 | -0.040 | -0.027 | 43.051 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | LYS | 1 | 0.787 | 0.898 | 42.368 | 13.766 | 13.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 84 | PRO | 0 | -0.034 | -0.019 | 38.277 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 85 | GLY | 0 | 0.020 | -0.007 | 35.239 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 86 | TYR | 0 | -0.072 | -0.067 | 36.016 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | GLU | -1 | -0.682 | -0.824 | 35.821 | -17.278 | -17.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | GLY | 0 | 0.014 | 0.013 | 36.447 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | HIS | 0 | -0.072 | -0.044 | 32.301 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | LEU | 0 | 0.001 | -0.005 | 25.386 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | ASN | 0 | -0.056 | -0.031 | 29.931 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | GLU | -1 | -0.841 | -0.920 | 29.729 | -20.927 | -20.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | ARG | 1 | 0.820 | 0.920 | 30.494 | 17.166 | 17.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | VAL | 0 | 0.019 | 0.010 | 26.435 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | VAL | 0 | 0.011 | 0.016 | 21.979 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | ALA | 0 | 0.007 | -0.002 | 22.065 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | LEU | 0 | 0.004 | -0.002 | 15.024 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | PRO | 0 | -0.010 | -0.011 | 16.604 | -1.883 | -1.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | GLU | -1 | -0.752 | -0.846 | 17.690 | -25.909 | -25.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | LEU | 0 | 0.008 | 0.002 | 17.408 | -0.752 | -0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | LEU | 0 | -0.019 | -0.016 | 11.741 | -1.909 | -1.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | ARG | 1 | 0.931 | 0.993 | 13.553 | 28.727 | 28.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | GLU | -1 | -0.882 | -0.917 | 15.611 | -30.427 | -30.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | ALA | 0 | -0.025 | 0.004 | 12.251 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | GLY | 0 | 0.027 | 0.003 | 11.203 | -4.916 | -4.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | TYR | 0 | -0.053 | -0.053 | 6.793 | -2.867 | -2.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | GLN | 0 | -0.045 | -0.013 | 8.700 | 7.403 | 7.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | THR | 0 | -0.045 | -0.021 | 12.004 | -1.941 | -1.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | LEU | 0 | -0.024 | -0.006 | 11.913 | 2.086 | 2.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | MET | 0 | -0.004 | -0.004 | 15.590 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | ALA | 0 | -0.023 | -0.011 | 18.467 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | GLY | 0 | 0.031 | 0.001 | 20.561 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | LYS | 1 | 0.738 | 0.867 | 23.502 | 20.921 | 20.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | TRP | 0 | -0.017 | -0.027 | 22.688 | -1.232 | -1.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | HIS | 0 | -0.074 | -0.037 | 26.704 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | LEU | 0 | 0.001 | -0.005 | 25.647 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | GLY | 0 | 0.027 | 0.013 | 29.641 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | LEU | 0 | -0.010 | -0.007 | 31.363 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | LYS | 0 | 0.049 | 0.062 | 33.799 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | PRO | 0 | 0.067 | 0.030 | 31.811 | -0.611 | -0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | GLU | -1 | -0.863 | -0.934 | 30.223 | -18.924 | -18.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | GLN | 0 | 0.006 | -0.013 | 29.993 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | THR | 0 | -0.014 | -0.005 | 27.410 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | PRO | 0 | 0.013 | -0.010 | 22.522 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | HIS | 0 | -0.022 | -0.005 | 22.919 | -1.838 | -1.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 126 | ALA | 0 | -0.013 | 0.013 | 23.866 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 127 | ARG | 1 | 0.724 | 0.831 | 24.402 | 23.056 | 23.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 128 | GLY | 0 | 0.034 | 0.012 | 20.639 | -0.882 | -0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 129 | PHE | 0 | -0.026 | -0.032 | 17.139 | -2.185 | -2.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 130 | GLU | -1 | -0.913 | -0.975 | 14.950 | -37.396 | -37.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 131 | ARG | 1 | 0.854 | 0.913 | 16.754 | 31.455 | 31.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 132 | SER | 0 | -0.052 | -0.034 | 18.636 | -0.943 | -0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 133 | PHE | 0 | -0.003 | 0.005 | 21.277 | 1.137 | 1.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 134 | SER | 0 | 0.024 | -0.006 | 23.443 | -0.798 | -0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 135 | LEU | 0 | -0.019 | 0.010 | 25.704 | 0.661 | 0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 136 | LEU | 0 | -0.023 | -0.006 | 28.579 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 137 | PRO | 0 | 0.024 | 0.005 | 30.690 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 138 | GLY | 0 | 0.056 | 0.017 | 31.893 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 139 | ALA | 0 | -0.069 | -0.043 | 32.884 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 140 | ALA | 0 | 0.066 | 0.036 | 33.122 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 141 | ASN | 0 | 0.000 | 0.014 | 34.585 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 142 | HIS | 1 | 0.839 | 0.921 | 30.864 | 18.335 | 18.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 143 | TYR | 0 | 0.006 | -0.008 | 32.251 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 144 | GLY | 0 | -0.001 | 0.010 | 34.855 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 145 | PHE | 0 | -0.047 | -0.015 | 35.945 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 146 | GLU | -1 | -0.774 | -0.872 | 38.181 | -16.042 | -16.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 147 | PRO | 0 | -0.040 | -0.007 | 41.161 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 148 | PRO | 0 | 0.008 | 0.012 | 44.569 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 149 | TYR | 0 | -0.035 | -0.039 | 40.185 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 150 | ASP | -1 | -0.830 | -0.920 | 46.942 | -12.051 | -12.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 151 | GLU | -1 | -0.929 | -0.977 | 50.149 | -11.461 | -11.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 152 | SER | 0 | -0.054 | -0.036 | 52.226 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 153 | THR | 0 | -0.036 | -0.025 | 46.037 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 154 | PRO | 0 | -0.006 | 0.017 | 46.397 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 155 | ARG | 1 | 0.883 | 0.919 | 45.831 | 12.441 | 12.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 156 | ILE | 0 | -0.017 | -0.003 | 41.192 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 157 | LEU | 0 | 0.003 | 0.022 | 41.155 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 158 | LYS | 1 | 0.820 | 0.900 | 41.395 | 12.609 | 12.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 159 | GLY | 0 | -0.009 | 0.012 | 40.293 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 160 | THR | 0 | -0.134 | -0.084 | 36.810 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 161 | PRO | 0 | 0.072 | 0.050 | 37.185 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 162 | ALA | 0 | 0.015 | -0.008 | 34.249 | -0.631 | -0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 163 | LEU | 0 | -0.029 | -0.016 | 33.668 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 164 | TYR | 0 | 0.015 | -0.008 | 28.009 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 165 | VAL | 0 | 0.006 | 0.004 | 27.131 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 166 | GLU | -1 | -0.796 | -0.858 | 23.514 | -24.840 | -24.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 167 | ASP | -1 | -0.815 | -0.909 | 22.485 | -26.042 | -26.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 168 | GLU | -1 | -0.867 | -0.922 | 25.285 | -21.108 | -21.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 169 | ARG | 1 | 0.840 | 0.918 | 27.478 | 21.416 | 21.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 170 | TYR | 0 | -0.003 | -0.032 | 29.990 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 171 | LEU | 0 | -0.114 | -0.054 | 28.832 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 172 | ASP | -1 | -0.886 | -0.913 | 33.024 | -15.610 | -15.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 173 | THR | 0 | -0.018 | -0.029 | 35.137 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 174 | LEU | 0 | -0.043 | -0.019 | 31.013 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 175 | PRO | 0 | -0.037 | -0.016 | 29.271 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 176 | GLU | -1 | -0.835 | -0.925 | 32.582 | -16.046 | -16.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 177 | GLY | 0 | -0.050 | -0.031 | 32.472 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 178 | PHE | 0 | -0.056 | -0.019 | 28.206 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 179 | TYR | 0 | 0.028 | -0.023 | 28.696 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 180 | SER | 0 | 0.029 | 0.020 | 28.013 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 181 | SER | 0 | -0.018 | -0.015 | 25.289 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 182 | ASP | -1 | -0.753 | -0.838 | 23.857 | -22.437 | -22.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 183 | ALA | 0 | 0.039 | 0.029 | 23.546 | -1.009 | -1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 184 | PHE | 0 | -0.024 | -0.006 | 21.977 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 185 | GLY | 0 | 0.033 | 0.018 | 19.508 | -1.463 | -1.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 186 | ASP | -1 | -0.881 | -0.932 | 18.911 | -25.655 | -25.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 187 | LYS | 1 | 0.792 | 0.881 | 19.642 | 23.717 | 23.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 188 | LEU | 0 | 0.057 | 0.036 | 13.935 | -1.359 | -1.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 189 | LEU | 0 | -0.038 | -0.020 | 14.516 | -2.395 | -2.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 190 | GLN | 0 | -0.054 | -0.035 | 15.372 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 191 | TYR | 0 | -0.027 | -0.044 | 15.502 | -1.319 | -1.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 192 | LEU | 0 | 0.007 | 0.009 | 9.574 | -2.325 | -2.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 193 | LYS | 1 | 0.887 | 0.955 | 10.858 | 28.662 | 28.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 194 | GLU | -1 | -0.836 | -0.887 | 13.210 | -30.073 | -30.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 195 | ARG | 1 | 0.851 | 0.935 | 5.813 | 62.266 | 62.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 196 | ASP | -1 | -0.761 | -0.851 | 10.093 | -51.124 | -51.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 197 | GLN | 0 | -0.046 | -0.034 | 7.341 | -6.608 | -6.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 198 | SER | 0 | -0.083 | -0.051 | 6.066 | -8.597 | -8.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 199 | ARG | 1 | 0.815 | 0.903 | 5.933 | 40.758 | 40.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 201 | PHE | 0 | 0.019 | -0.012 | 5.763 | 8.789 | 8.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 202 | PHE | 0 | -0.011 | -0.018 | 8.601 | -2.824 | -2.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 203 | ALA | 0 | -0.011 | 0.005 | 11.449 | 2.657 | 2.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 204 | TYR | 0 | -0.006 | -0.004 | 13.308 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 205 | LEU | 0 | 0.021 | -0.004 | 16.932 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 206 | PRO | 0 | -0.023 | 0.010 | 18.736 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 207 | PHE | 0 | 0.032 | 0.009 | 20.628 | 0.988 | 0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 208 | SER | 0 | 0.028 | 0.006 | 24.599 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 209 | ALA | 0 | -0.008 | 0.009 | 27.388 | 0.809 | 0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 210 | PRO | 0 | 0.011 | 0.000 | 27.751 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 211 | HIS | 1 | 0.862 | 0.934 | 31.089 | 18.862 | 18.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 212 | TRP | 0 | 0.020 | 0.001 | 33.128 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 213 | PRO | 0 | 0.000 | 0.010 | 35.653 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 214 | LEU | 0 | -0.029 | -0.022 | 35.725 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 215 | GLN | 0 | 0.007 | -0.024 | 35.300 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 216 | ALA | 0 | 0.037 | 0.027 | 33.364 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 217 | PRO | 0 | -0.013 | 0.003 | 30.920 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 218 | ARG | 1 | 0.965 | 0.997 | 34.260 | 16.517 | 16.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 219 | GLU | -1 | -0.853 | -0.949 | 33.491 | -17.123 | -17.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 220 | ILE | 0 | -0.061 | -0.025 | 30.660 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 221 | VAL | 0 | 0.014 | -0.004 | 33.979 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 222 | GLU | -1 | -0.822 | -0.875 | 36.968 | -14.178 | -14.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 223 | LYS | 1 | 0.767 | 0.874 | 30.855 | 19.137 | 19.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 224 | TYR | 0 | -0.041 | -0.039 | 31.581 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 225 | ARG | 1 | 0.774 | 0.864 | 38.293 | 14.009 | 14.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 226 | GLY | 0 | 0.043 | 0.023 | 41.999 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 227 | ARG | 1 | 0.697 | 0.820 | 38.072 | 15.821 | 15.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 228 | TYR | 0 | -0.037 | -0.066 | 36.150 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 229 | ASP | -1 | -0.834 | -0.917 | 42.802 | -13.259 | -13.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 230 | ALA | 0 | -0.033 | -0.014 | 45.454 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 231 | GLY | 0 | 0.009 | 0.003 | 45.816 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 232 | PRO | 0 | -0.026 | -0.020 | 43.153 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 233 | GLU | -1 | -0.754 | -0.839 | 43.390 | -14.059 | -14.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 234 | ALA | 0 | 0.002 | 0.003 | 44.944 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 235 | LEU | 0 | 0.031 | 0.022 | 37.879 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 236 | ARG | 1 | 0.835 | 0.883 | 40.241 | 13.846 | 13.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 237 | GLN | 0 | -0.054 | -0.033 | 41.020 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 238 | GLU | -1 | -0.834 | -0.871 | 39.166 | -15.662 | -15.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 239 | ARG | 1 | 0.752 | 0.849 | 34.435 | 17.481 | 17.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 240 | LEU | 0 | -0.007 | -0.008 | 36.961 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 241 | ALA | 0 | -0.011 | 0.001 | 39.024 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 242 | ARG | 1 | 0.875 | 0.943 | 31.594 | 18.192 | 18.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 243 | LEU | 0 | -0.004 | -0.017 | 32.596 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 244 | LYS | 1 | 0.812 | 0.925 | 34.369 | 14.951 | 14.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 245 | GLU | -1 | -0.912 | -0.938 | 35.493 | -17.558 | -17.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 246 | LEU | 0 | -0.060 | -0.033 | 29.961 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 247 | GLY | 0 | -0.008 | 0.005 | 30.899 | -0.698 | -0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 248 | LEU | 0 | -0.082 | -0.026 | 28.155 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 249 | VAL | 0 | -0.029 | -0.024 | 31.880 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 250 | GLU | -1 | -0.811 | -0.900 | 34.669 | -18.188 | -18.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 251 | ALA | 0 | 0.005 | -0.017 | 37.962 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 252 | ASP | -1 | -0.939 | -0.967 | 40.921 | -14.923 | -14.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 253 | VAL | 0 | -0.007 | 0.007 | 38.635 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 254 | GLU | -1 | -0.838 | -0.895 | 41.970 | -13.340 | -13.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 255 | ALA | 0 | -0.018 | -0.016 | 42.406 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 256 | HIS | 0 | -0.024 | -0.021 | 42.743 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 257 | PRO | 0 | -0.032 | -0.023 | 44.570 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 258 | VAL | 0 | 0.014 | 0.020 | 44.369 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 259 | LEU | 0 | -0.007 | 0.002 | 46.025 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 260 | ALA | 0 | 0.000 | -0.013 | 46.659 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 261 | LEU | 0 | 0.008 | 0.008 | 48.945 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 262 | THR | 0 | -0.001 | 0.006 | 48.501 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 263 | ARG | 1 | 0.806 | 0.867 | 51.471 | 11.365 | 11.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 264 | GLU | -1 | -0.910 | -0.949 | 50.941 | -11.901 | -11.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 265 | TRP | 0 | 0.000 | -0.006 | 46.517 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 266 | GLU | -1 | -0.875 | -0.958 | 51.226 | -11.929 | -11.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 267 | ALA | 0 | -0.022 | 0.002 | 54.533 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 268 | LEU | 0 | -0.067 | -0.018 | 50.081 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 269 | GLU | -1 | -0.901 | -0.954 | 54.385 | -10.657 | -10.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 270 | ASP | -1 | -0.838 | -0.914 | 53.672 | -11.656 | -11.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 271 | GLU | -1 | -0.825 | -0.902 | 52.256 | -12.127 | -12.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 272 | GLU | -1 | -0.793 | -0.859 | 51.053 | -11.796 | -11.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 273 | ARG | 1 | 0.802 | 0.883 | 49.293 | 11.401 | 11.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 274 | ALA | 0 | 0.042 | 0.027 | 47.748 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 275 | LYS | 1 | 0.839 | 0.905 | 46.488 | 11.829 | 11.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 276 | SER | 0 | -0.010 | 0.005 | 45.057 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 277 | ALA | 0 | 0.044 | 0.020 | 43.454 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 278 | ARG | 1 | 0.788 | 0.870 | 41.523 | 13.588 | 13.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 279 | ALA | 0 | -0.003 | -0.011 | 40.774 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 280 | MET | 0 | -0.009 | 0.011 | 35.920 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 281 | GLU | -1 | -0.797 | -0.885 | 37.301 | -15.019 | -15.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 282 | VAL | 0 | -0.055 | -0.025 | 36.505 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 283 | TYR | 0 | -0.034 | -0.048 | 32.878 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 284 | ALA | 0 | 0.028 | 0.011 | 32.828 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 285 | ALA | 0 | 0.014 | 0.004 | 31.675 | -0.684 | -0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 286 | MET | 0 | -0.082 | -0.013 | 30.718 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 287 | VAL | 0 | 0.002 | 0.011 | 27.857 | -0.912 | -0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 288 | GLU | -1 | -0.744 | -0.840 | 26.890 | -20.461 | -20.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 289 | ARG | 1 | 0.806 | 0.872 | 26.288 | 19.856 | 19.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 290 | MET | 0 | -0.011 | 0.008 | 23.473 | -0.803 | -0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 291 | ASP | -1 | -0.740 | -0.861 | 22.493 | -26.974 | -26.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 292 | TRP | 0 | 0.001 | -0.001 | 21.486 | -1.382 | -1.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 293 | ASN | 0 | -0.033 | -0.042 | 21.015 | -1.502 | -1.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 294 | ILE | 0 | -0.001 | 0.013 | 17.431 | -1.589 | -1.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 295 | GLY | 0 | 0.045 | 0.019 | 16.802 | -2.065 | -2.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 296 | ARG | 1 | 0.741 | 0.849 | 16.694 | 23.884 | 23.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 297 | VAL | 0 | -0.012 | 0.007 | 13.044 | -1.344 | -1.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 298 | VAL | 0 | 0.037 | 0.011 | 12.520 | -3.473 | -3.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 299 | ASP | -1 | -0.799 | -0.892 | 12.247 | -35.085 | -35.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 300 | TYR | 0 | -0.039 | -0.012 | 10.599 | -1.249 | -1.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 301 | LEU | 0 | 0.047 | 0.010 | 7.263 | -2.804 | -2.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 302 | ARG | 1 | 0.852 | 0.914 | 8.033 | 30.314 | 30.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 303 | ARG | 1 | 0.865 | 0.916 | 10.035 | 32.676 | 32.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 304 | GLN | 0 | -0.016 | 0.013 | 6.810 | -0.711 | -0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 305 | GLY | 0 | 0.020 | 0.027 | 6.437 | -5.149 | -5.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 308 | ASP | -1 | -0.835 | -0.919 | 6.900 | -53.631 | -53.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 311 | PHE | 0 | 0.002 | -0.003 | 7.157 | 4.427 | 4.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 312 | VAL | 0 | -0.015 | -0.010 | 10.082 | 1.413 | 1.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 313 | LEU | 0 | -0.011 | 0.004 | 12.907 | 1.282 | 1.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 314 | PHE | 0 | 0.028 | 0.006 | 16.138 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 315 | MET | 0 | -0.001 | 0.011 | 19.446 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 316 | SER | 0 | 0.062 | 0.043 | 22.832 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 317 | ASP | -1 | -0.746 | -0.889 | 26.139 | -21.743 | -21.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 318 | ASN | 0 | -0.046 | -0.032 | 27.440 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 319 | GLY | 0 | 0.046 | 0.037 | 30.700 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 320 | ALA | 0 | 0.045 | 0.024 | 33.124 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 321 | GLU | -1 | -0.753 | -0.876 | 34.935 | -16.007 | -16.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 322 | GLY | 0 | 0.009 | -0.013 | 37.183 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 323 | ALA | 0 | -0.046 | -0.024 | 40.394 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 324 | LEU | 0 | -0.008 | -0.003 | 42.371 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 325 | LEU | 0 | -0.012 | -0.004 | 40.803 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 326 | GLU | -1 | -0.795 | -0.920 | 44.975 | -13.210 | -13.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 327 | ALA | 0 | -0.038 | -0.009 | 48.172 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 328 | PHE | 0 | 0.004 | 0.010 | 44.640 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 329 | PRO | 0 | 0.049 | 0.015 | 48.653 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 330 | LYS | 1 | 0.876 | 0.937 | 42.840 | 14.593 | 14.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 331 | PHE | 0 | 0.028 | 0.012 | 41.650 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 332 | GLY | 0 | 0.036 | 0.050 | 46.586 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 333 | PRO | 0 | 0.012 | -0.014 | 49.285 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 334 | ASP | -1 | -0.770 | -0.897 | 51.150 | -11.771 | -11.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 335 | LEU | 0 | 0.030 | 0.025 | 45.357 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 336 | LEU | 0 | 0.032 | 0.010 | 49.052 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 337 | GLY | 0 | 0.071 | 0.045 | 50.978 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 338 | PHE | 0 | -0.042 | -0.028 | 46.893 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 339 | LEU | 0 | -0.039 | -0.028 | 44.904 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 340 | ASP | -1 | -0.929 | -0.957 | 48.809 | -11.558 | -11.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 341 | ARG | 1 | 0.829 | 0.912 | 51.931 | 11.564 | 11.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 342 | HIS | 1 | 0.785 | 0.889 | 48.131 | 12.385 | 12.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 343 | TYR | 0 | -0.004 | 0.003 | 42.176 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 344 | ASP | -1 | -0.811 | -0.869 | 46.470 | -12.442 | -12.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 345 | ASN | 0 | 0.023 | 0.000 | 45.205 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 346 | SER | 0 | -0.025 | -0.039 | 47.323 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 347 | LEU | 0 | 0.035 | 0.009 | 46.759 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 348 | GLU | -1 | -0.792 | -0.885 | 45.644 | -13.600 | -13.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 349 | ASN | 0 | -0.066 | -0.037 | 44.443 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 350 | ILE | 0 | 0.002 | 0.002 | 41.674 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 351 | GLY | 0 | 0.021 | 0.009 | 38.838 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 352 | ARG | 1 | 0.862 | 0.936 | 37.873 | 14.789 | 14.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 353 | ALA | 0 | 0.049 | 0.027 | 38.455 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 354 | ASN | 0 | 0.068 | 0.048 | 39.447 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 355 | SER | 0 | -0.023 | 0.005 | 41.020 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 356 | TYR | 0 | 0.012 | -0.019 | 40.090 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 357 | VAL | 0 | 0.030 | 0.025 | 41.070 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 358 | TRP | 0 | -0.007 | -0.026 | 40.022 | -0.640 | -0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 359 | TYR | 0 | 0.037 | 0.017 | 35.521 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 360 | GLY | 0 | 0.024 | 0.024 | 41.497 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 361 | PRO | 0 | 0.015 | 0.006 | 42.047 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 362 | ARG | 1 | 0.891 | 0.942 | 43.005 | 12.477 | 12.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 363 | TRP | 0 | 0.041 | 0.015 | 40.041 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 364 | ALA | 0 | -0.003 | 0.018 | 38.167 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 365 | GLN | 0 | -0.014 | -0.042 | 38.224 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 366 | ALA | 0 | -0.003 | 0.001 | 39.800 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 367 | ALA | 0 | 0.022 | 0.021 | 34.585 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 368 | THR | 0 | -0.077 | -0.048 | 34.753 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 369 | ALA | 0 | 0.017 | 0.032 | 36.241 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 370 | PRO | 0 | 0.028 | -0.003 | 36.439 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 371 | SER | 0 | -0.002 | 0.007 | 36.570 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 372 | ARG | 1 | 0.864 | 0.939 | 38.794 | 14.295 | 14.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 373 | LEU | 0 | -0.017 | 0.006 | 40.053 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 374 | TYR | 0 | 0.004 | 0.013 | 37.702 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 375 | LYS | 1 | 0.766 | 0.869 | 34.311 | 17.718 | 17.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 376 | ALA | 0 | -0.021 | -0.030 | 36.459 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 377 | PHE | 0 | -0.019 | -0.005 | 38.322 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 378 | THR | 0 | -0.019 | -0.038 | 37.526 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 379 | THR | 0 | 0.010 | 0.009 | 38.049 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 380 | GLN | 0 | 0.025 | -0.033 | 34.381 | -0.891 | -0.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 381 | GLY | 0 | -0.021 | -0.002 | 34.940 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 382 | GLY | 0 | -0.014 | -0.001 | 35.758 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 383 | ILE | 0 | -0.039 | -0.028 | 32.644 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 384 | ARG | 1 | 0.858 | 0.940 | 30.425 | 18.467 | 18.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 385 | VAL | 0 | -0.045 | -0.010 | 26.314 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 386 | PRO | 0 | -0.013 | 0.018 | 26.215 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 387 | ALA | 0 | 0.006 | -0.015 | 22.234 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 388 | LEU | 0 | -0.030 | -0.009 | 17.552 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 389 | VAL | 0 | 0.023 | 0.010 | 14.783 | -1.170 | -1.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 390 | ARG | 1 | 0.904 | 0.970 | 12.667 | 41.713 | 41.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 391 | TYR | 0 | 0.012 | -0.015 | 6.836 | -6.797 | -6.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 392 | PRO | 0 | -0.003 | 0.005 | 9.441 | 1.113 | 1.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 393 | ARG | 1 | 0.815 | 0.913 | 4.904 | 76.693 | 76.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 394 | LEU | 0 | -0.021 | -0.003 | 10.353 | 0.679 | 0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 395 | SER | 0 | 0.011 | 0.017 | 13.627 | 0.741 | 0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 396 | ARG | 1 | 0.803 | 0.885 | 16.805 | 28.394 | 28.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 397 | GLN | 0 | -0.032 | -0.035 | 15.052 | -3.215 | -3.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 398 | GLY | 0 | 0.013 | 0.022 | 18.807 | 0.916 | 0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 399 | ALA | 0 | -0.023 | -0.001 | 21.089 | 1.369 | 1.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 400 | ILE | 0 | 0.007 | -0.002 | 23.527 | -0.798 | -0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 401 | SER | 0 | 0.001 | -0.003 | 24.950 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 402 | HIS | 0 | 0.033 | 0.011 | 26.733 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 403 | ALA | 0 | -0.025 | 0.001 | 26.125 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 404 | PHE | 0 | -0.002 | 0.010 | 27.378 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 405 | ALA | 0 | -0.015 | -0.013 | 24.109 | -0.801 | -0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 406 | THR | 0 | -0.023 | -0.010 | 25.139 | 0.921 | 0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 407 | VAL | 0 | 0.069 | 0.015 | 23.459 | -1.243 | -1.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 408 | MET | 0 | -0.024 | 0.006 | 22.939 | -0.831 | -0.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 409 | ASP | -1 | -0.700 | -0.832 | 21.495 | -26.076 | -26.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 410 | VAL | 0 | -0.030 | 0.016 | 17.441 | -1.765 | -1.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 411 | THR | 0 | 0.045 | 0.004 | 17.373 | -2.370 | -2.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 412 | PRO | 0 | 0.003 | -0.008 | 17.229 | -1.834 | -1.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 413 | THR | 0 | 0.000 | -0.010 | 14.687 | -1.402 | -1.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 414 | LEU | 0 | -0.033 | -0.015 | 12.701 | -3.039 | -3.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 415 | LEU | 0 | -0.002 | 0.002 | 12.189 | -3.387 | -3.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 416 | ASP | -1 | -0.797 | -0.864 | 12.810 | -41.913 | -41.913 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 417 | LEU | 0 | -0.016 | -0.007 | 9.220 | -3.231 | -3.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 418 | ALA | 0 | -0.032 | 0.003 | 8.365 | -7.690 | -7.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 419 | GLY | 0 | -0.033 | -0.025 | 9.193 | -2.064 | -2.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 420 | VAL | 0 | -0.045 | -0.014 | 9.945 | 2.763 | 2.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 421 | ARG | 1 | 0.829 | 0.911 | 12.368 | 40.400 | 40.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 422 | HIS | 0 | 0.065 | 0.029 | 16.599 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 423 | PRO | 0 | -0.022 | -0.003 | 19.810 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 424 | GLY | 0 | 0.026 | 0.027 | 22.162 | 1.007 | 1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 425 | LYS | 1 | 0.927 | 0.950 | 25.058 | 20.133 | 20.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 426 | ARG | 1 | 0.777 | 0.854 | 27.271 | 20.005 | 20.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 427 | TRP | 0 | -0.008 | -0.019 | 21.518 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 428 | ARG | 1 | 0.935 | 0.969 | 24.492 | 24.628 | 24.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 429 | GLY | 0 | 0.003 | 0.006 | 27.323 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 430 | ARG | 1 | 0.806 | 0.905 | 26.757 | 22.834 | 22.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 431 | GLU | -1 | -0.792 | -0.880 | 30.144 | -19.085 | -19.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 432 | ILE | 0 | -0.086 | -0.029 | 25.610 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 433 | ALA | 0 | 0.001 | -0.001 | 29.383 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 434 | GLU | -1 | -0.897 | -0.960 | 26.178 | -22.973 | -22.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 435 | PRO | 0 | -0.050 | -0.036 | 22.571 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 436 | ARG | 1 | 0.821 | 0.887 | 25.619 | 19.871 | 19.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 437 | GLY | 0 | 0.007 | 0.026 | 24.350 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 438 | ARG | 1 | 0.871 | 0.921 | 22.287 | 25.414 | 25.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 439 | SER | 0 | -0.031 | -0.045 | 16.098 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 440 | TRP | 0 | 0.009 | -0.028 | 17.746 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 441 | LEU | 0 | -0.025 | -0.002 | 11.798 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 442 | GLY | 0 | 0.065 | 0.039 | 15.660 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 443 | TRP | 0 | -0.016 | 0.020 | 17.962 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 444 | LEU | 0 | 0.010 | -0.006 | 16.292 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 445 | SER | 0 | -0.057 | -0.051 | 14.724 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 446 | GLY | 0 | -0.009 | -0.009 | 15.966 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 447 | GLU | -1 | -0.908 | -0.927 | 16.156 | -33.110 | -33.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 448 | THR | 0 | -0.046 | -0.032 | 20.309 | 1.484 | 1.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 449 | GLU | -1 | -0.801 | -0.898 | 22.504 | -24.743 | -24.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 450 | ALA | 0 | 0.004 | -0.004 | 24.522 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 451 | ALA | 0 | -0.037 | -0.009 | 21.870 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 452 | HIS | 1 | 0.775 | 0.868 | 23.672 | 23.968 | 23.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 453 | ASP | -1 | -0.811 | -0.896 | 27.454 | -19.950 | -19.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 454 | GLU | -1 | -0.919 | -0.970 | 30.682 | -16.962 | -16.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 455 | ASN | 0 | -0.001 | 0.000 | 33.645 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 456 | THR | 0 | -0.022 | -0.017 | 29.911 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 457 | VAL | 0 | 0.024 | 0.018 | 32.541 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 458 | THR | 0 | -0.083 | -0.047 | 31.241 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 459 | GLY | 0 | 0.021 | 0.018 | 33.732 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 460 | TRP | 0 | -0.040 | -0.026 | 31.700 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 461 | GLU | -1 | -0.809 | -0.909 | 36.512 | -15.235 | -15.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 462 | LEU | 0 | 0.003 | 0.000 | 36.279 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 463 | PHE | 0 | -0.012 | 0.000 | 39.196 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 464 | GLY | 0 | 0.031 | 0.025 | 42.659 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 465 | MET | 0 | -0.073 | -0.017 | 41.685 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 466 | ARG | 1 | 0.913 | 0.958 | 40.753 | 13.542 | 13.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 467 | ALA | 0 | -0.004 | 0.011 | 37.996 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 468 | ILE | 0 | -0.057 | -0.025 | 37.649 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 469 | ARG | 1 | 0.756 | 0.840 | 32.921 | 19.198 | 19.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 470 | GLN | 0 | -0.027 | -0.022 | 36.201 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 471 | GLY | 0 | 0.047 | 0.043 | 34.294 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 472 | ASP | -1 | -0.848 | -0.901 | 34.636 | -18.776 | -18.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 473 | TRP | 0 | -0.030 | -0.006 | 37.043 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 474 | LYS | 0 | -0.038 | -0.012 | 37.277 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 475 | ALA | 0 | 0.027 | 0.017 | 40.202 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 476 | VAL | 0 | 0.002 | -0.006 | 41.095 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 477 | TYR | 0 | -0.057 | -0.033 | 43.347 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 478 | LEU | 0 | 0.054 | 0.021 | 43.194 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 479 | PRO | 0 | 0.040 | 0.019 | 46.473 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 480 | ALA | 0 | 0.038 | 0.043 | 49.558 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 481 | PRO | 0 | -0.068 | -0.049 | 51.021 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 482 | VAL | 0 | 0.004 | -0.006 | 45.534 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 483 | GLY | 0 | 0.025 | 0.003 | 48.034 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 484 | PRO | 0 | -0.007 | -0.004 | 49.365 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 485 | ALA | 0 | -0.023 | -0.004 | 51.002 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 486 | THR | 0 | 0.002 | 0.007 | 51.338 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 487 | TRP | 0 | -0.039 | -0.031 | 42.750 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 488 | GLN | 0 | 0.009 | 0.021 | 46.580 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 489 | LEU | 0 | -0.059 | -0.034 | 43.920 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 490 | TYR | 0 | 0.078 | 0.041 | 42.390 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 491 | ASP | -1 | -0.776 | -0.871 | 41.596 | -15.485 | -15.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 492 | LEU | 0 | 0.001 | -0.018 | 36.336 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 493 | ALA | 0 | 0.013 | 0.018 | 37.990 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 494 | ARG | 1 | 0.793 | 0.872 | 39.115 | 14.507 | 14.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 495 | ASP | -1 | -0.812 | -0.897 | 41.884 | -14.116 | -14.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 496 | PRO | 0 | 0.032 | 0.010 | 37.466 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 497 | GLY | 0 | -0.002 | 0.012 | 38.988 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 498 | GLU | -1 | -0.795 | -0.904 | 39.938 | -15.961 | -15.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 499 | ILE | 0 | 0.003 | 0.004 | 43.186 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 500 | HIS | 1 | 0.751 | 0.840 | 46.681 | 13.618 | 13.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 501 | ASP | -1 | -0.788 | -0.898 | 47.991 | -13.181 | -13.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 502 | LEU | 0 | -0.018 | -0.013 | 46.264 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 503 | ALA | 0 | -0.021 | -0.009 | 49.841 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 504 | ASP | -1 | -0.903 | -0.952 | 50.941 | -11.586 | -11.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 505 | SER | 0 | -0.074 | -0.038 | 52.198 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 506 | GLN | 0 | -0.009 | 0.001 | 48.289 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 507 | PRO | 0 | 0.050 | 0.030 | 49.451 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 508 | GLY | 0 | -0.013 | -0.013 | 50.158 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 509 | LYS | 1 | 0.906 | 0.941 | 42.283 | 14.583 | 14.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 510 | LEU | 0 | 0.032 | 0.014 | 45.444 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 511 | ALA | 0 | 0.006 | 0.001 | 46.884 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 512 | GLU | -1 | -0.859 | -0.917 | 43.615 | -14.552 | -14.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 513 | LEU | 0 | -0.008 | -0.004 | 40.529 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 514 | ILE | 0 | -0.004 | 0.001 | 42.940 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 515 | GLU | -1 | -0.878 | -0.958 | 45.028 | -13.550 | -13.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 516 | HIS | 0 | -0.019 | -0.012 | 39.477 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 517 | TRP | 0 | 0.015 | 0.010 | 40.106 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 518 | LYS | 1 | 0.899 | 0.954 | 41.595 | 13.165 | 13.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 519 | ARG | 1 | 0.902 | 0.967 | 38.487 | 15.644 | 15.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 520 | TYR | 0 | 0.000 | -0.018 | 34.320 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 521 | VAL | 0 | -0.014 | 0.000 | 38.137 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 522 | SER | 0 | -0.027 | -0.015 | 40.428 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 523 | GLU | -1 | -0.864 | -0.927 | 35.590 | -17.889 | -17.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 524 | THR | 0 | -0.110 | -0.077 | 33.978 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 525 | GLY | 0 | 0.025 | 0.029 | 36.215 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 526 | VAL | 0 | -0.091 | -0.049 | 38.653 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 527 | VAL | -1 | -0.890 | -0.917 | 40.755 | -14.257 | -14.257 | 0.000 | 0.000 | 0.000 | 0.000 |