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: 8Q5LY
Calculation Name: 1VMI-A-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1VMI
Chain ID: A
UniProt ID: P77218
Base Structure: X-ray
Registration Date: 2025-10-05
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 | 329 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4619787.754305 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4496507.910336 |
| FMO2-HF: Total energy | -123279.843968 |
| FMO2-MP2: Total energy | -123636.609575 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:-6:THR)
Summations of interaction energy for
fragment #1(A:-6:THR)
| 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. |
| 51.36 | 53.634 | -0.004 | -0.885 | -1.384 | 0 |
Interaction energy analysis for fragmet #1(A:-6:THR)
| 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 | PRO | 0 | 0.014 | 0.013 | 3.858 | -7.038 | -5.609 | -0.008 | -0.606 | -0.816 | 0.000 |
| 5 | A | -2 | LEU | 0 | 0.012 | -0.009 | 4.172 | 1.796 | 1.951 | -0.001 | -0.020 | -0.134 | 0.000 |
| 6 | A | -1 | ARG | 1 | 0.871 | 0.930 | 3.371 | 56.409 | 57.005 | 0.007 | -0.234 | -0.369 | 0.000 |
| 165 | A | 159 | GLY | 0 | -0.006 | 0.012 | 4.723 | 4.804 | 4.886 | -0.001 | -0.006 | -0.074 | 0.000 |
| 166 | A | 160 | PRO | 0 | -0.029 | -0.013 | 4.466 | -8.422 | -8.410 | -0.001 | -0.019 | 0.009 | 0.000 |
| 4 | A | -3 | ALA | 0 | 0.071 | 0.050 | 6.414 | 2.592 | 2.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 0 | ALA | 0 | 0.031 | 0.022 | 5.751 | 3.772 | 3.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 2 | ILE | 0 | 0.012 | 0.006 | 9.223 | 2.717 | 2.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 3 | ILE | 0 | -0.004 | -0.001 | 6.517 | 2.172 | 2.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 4 | GLU | -1 | -0.837 | -0.879 | 9.605 | -21.471 | -21.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 5 | ARG | 1 | 0.921 | 0.958 | 11.379 | 22.036 | 22.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 6 | CYS | 0 | -0.049 | -0.030 | 13.436 | 1.861 | 1.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 7 | ARG | 1 | 0.818 | 0.884 | 13.586 | 21.835 | 21.835 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 8 | GLU | -1 | -0.936 | -0.995 | 15.222 | -18.259 | -18.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 9 | LEU | 0 | -0.067 | -0.011 | 17.512 | 0.996 | 0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 10 | ALA | 0 | 0.014 | 0.013 | 20.020 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 11 | LEU | 0 | -0.072 | -0.026 | 18.141 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 12 | ARG | 1 | 0.829 | 0.922 | 19.709 | 15.029 | 15.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 13 | ALA | 0 | 0.001 | 0.001 | 23.837 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 14 | PRO | 0 | 0.019 | 0.025 | 25.050 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 15 | ALA | 0 | 0.032 | 0.014 | 24.691 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 16 | ARG | 1 | 0.763 | 0.843 | 26.458 | 9.812 | 9.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 17 | VAL | 0 | 0.027 | 0.019 | 25.357 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 18 | VAL | 0 | -0.019 | -0.009 | 28.738 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 19 | PHE | 0 | 0.034 | 0.001 | 26.904 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 20 | PRO | 0 | 0.001 | -0.008 | 32.568 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 21 | ASP | -1 | -0.729 | -0.819 | 33.722 | -8.790 | -8.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 22 | ALA | 0 | 0.048 | -0.002 | 34.861 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 23 | LEU | 0 | -0.009 | 0.010 | 36.239 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 24 | ASP | -1 | -0.734 | -0.854 | 33.602 | -9.450 | -9.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 25 | GLN | 0 | 0.030 | 0.008 | 33.787 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 26 | ARG | 1 | 0.726 | 0.831 | 29.507 | 9.778 | 9.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 27 | VAL | 0 | 0.048 | 0.035 | 29.539 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 28 | LEU | 0 | -0.002 | 0.002 | 30.631 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 29 | LYS | 1 | 0.897 | 0.946 | 29.278 | 9.578 | 9.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 30 | ALA | 0 | 0.014 | 0.008 | 26.213 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 31 | ALA | 0 | 0.009 | 0.007 | 26.844 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 32 | GLN | 0 | 0.008 | -0.014 | 28.999 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 33 | TYR | 0 | 0.015 | 0.009 | 20.020 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 34 | LEU | 0 | -0.012 | -0.020 | 22.653 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 35 | HIS | 0 | -0.020 | -0.006 | 25.489 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 36 | GLN | 0 | -0.061 | -0.033 | 27.763 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 37 | GLN | 0 | -0.045 | -0.019 | 22.322 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 38 | GLY | 0 | 0.018 | 0.015 | 23.414 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 39 | LEU | 0 | -0.050 | -0.021 | 19.368 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 40 | ALA | 0 | -0.018 | -0.017 | 22.913 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 41 | THR | 0 | 0.002 | 0.010 | 25.684 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 42 | PRO | 0 | -0.039 | -0.018 | 28.722 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 43 | ILE | 0 | -0.002 | 0.000 | 30.797 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 44 | LEU | 0 | -0.013 | -0.008 | 33.110 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 45 | VAL | 0 | -0.013 | -0.011 | 35.966 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 46 | ALA | 0 | 0.020 | 0.006 | 38.619 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 47 | ASN | 0 | 0.050 | 0.021 | 41.586 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 48 | PRO | 0 | 0.014 | 0.003 | 43.243 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 49 | PHE | 0 | -0.015 | -0.008 | 44.306 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 50 | GLU | -1 | -0.897 | -0.944 | 44.486 | -7.082 | -7.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 51 | LEU | 0 | 0.028 | 0.009 | 37.996 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 52 | ARG | 1 | 0.896 | 0.945 | 40.505 | 7.472 | 7.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 53 | GLN | 0 | 0.039 | 0.026 | 43.259 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 54 | PHE | 0 | 0.026 | 0.016 | 37.567 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 55 | ALA | 0 | 0.041 | 0.018 | 38.784 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 56 | LEU | 0 | -0.038 | -0.002 | 39.916 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 57 | SER | 0 | -0.026 | -0.019 | 42.525 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 58 | HIS | 1 | 0.790 | 0.879 | 37.976 | 7.829 | 7.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 59 | GLY | 0 | 0.014 | 0.019 | 37.878 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 60 | VAL | 0 | -0.054 | -0.031 | 34.138 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 61 | ALA | 0 | 0.025 | 0.016 | 34.689 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 62 | MET | 0 | -0.004 | -0.005 | 35.200 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 63 | ASP | -1 | -0.890 | -0.946 | 35.858 | -8.295 | -8.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 64 | GLY | 0 | 0.043 | 0.018 | 34.706 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 65 | LEU | 0 | -0.051 | -0.010 | 31.845 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 66 | GLN | 0 | 0.020 | 0.020 | 34.887 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 67 | VAL | 0 | -0.017 | -0.011 | 36.506 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 68 | ILE | 0 | -0.046 | -0.031 | 38.552 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 69 | ASP | -1 | -0.759 | -0.883 | 41.060 | -6.928 | -6.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 70 | PRO | 0 | -0.034 | 0.003 | 42.371 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 71 | HIS | 0 | 0.071 | 0.023 | 44.285 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 72 | GLY | 0 | -0.013 | 0.006 | 47.287 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 73 | ASN | 0 | -0.047 | -0.054 | 44.426 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 74 | LEU | 0 | 0.056 | 0.040 | 46.816 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 75 | ALA | 0 | 0.077 | 0.035 | 48.845 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 76 | MET | 0 | -0.040 | -0.013 | 42.015 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 77 | ARG | 1 | 0.869 | 0.934 | 44.745 | 6.505 | 6.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 78 | GLU | -1 | -0.873 | -0.944 | 46.288 | -6.141 | -6.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 79 | GLU | -1 | -0.849 | -0.900 | 42.413 | -7.452 | -7.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 80 | PHE | 0 | -0.019 | -0.029 | 40.256 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 81 | ALA | 0 | 0.009 | 0.002 | 44.072 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 82 | HIS | 0 | -0.015 | -0.014 | 47.085 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 83 | ARG | 1 | 0.913 | 0.958 | 38.761 | 8.021 | 8.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 84 | TRP | 0 | -0.051 | -0.024 | 43.781 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 85 | LEU | 0 | 0.011 | -0.002 | 44.719 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 86 | ALA | 0 | -0.014 | -0.013 | 45.926 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 87 | ARG | 1 | 0.832 | 0.923 | 39.127 | 7.948 | 7.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 88 | ALA | 0 | -0.036 | -0.020 | 44.101 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 89 | GLY | 0 | 0.029 | 0.023 | 45.702 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 90 | GLU | -1 | -0.910 | -0.950 | 49.478 | -6.041 | -6.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 91 | LYS | 1 | 0.908 | 0.955 | 43.394 | 7.287 | 7.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 92 | THR | 0 | -0.026 | -0.022 | 47.460 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 93 | PRO | 0 | -0.063 | -0.027 | 47.364 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 94 | PRO | 0 | 0.098 | 0.055 | 50.440 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 95 | ASP | -1 | -0.832 | -0.940 | 52.073 | -6.047 | -6.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 96 | ALA | 0 | -0.025 | 0.005 | 47.872 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 97 | LEU | 0 | 0.025 | 0.001 | 47.640 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 98 | GLU | -1 | -0.859 | -0.917 | 49.037 | -6.345 | -6.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 99 | LYS | 1 | 0.828 | 0.896 | 46.450 | 6.204 | 6.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 100 | LEU | 0 | -0.045 | -0.026 | 42.732 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 101 | THR | 0 | -0.011 | -0.002 | 44.283 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 102 | ASP | -1 | -0.864 | -0.929 | 41.261 | -7.757 | -7.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 103 | PRO | 0 | 0.057 | 0.010 | 39.286 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 104 | LEU | 0 | -0.005 | -0.007 | 35.625 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 105 | MET | 0 | -0.067 | -0.024 | 37.468 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 106 | PHE | 0 | 0.055 | 0.028 | 39.281 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 107 | ALA | 0 | 0.010 | -0.004 | 34.661 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 108 | ALA | 0 | 0.022 | 0.001 | 35.027 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 109 | ALA | 0 | -0.017 | -0.012 | 36.093 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 110 | MET | 0 | -0.015 | -0.004 | 35.929 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 111 | VAL | 0 | 0.000 | 0.014 | 31.188 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 112 | SER | 0 | -0.044 | -0.029 | 33.800 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 113 | ALA | 0 | -0.076 | -0.042 | 36.079 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 114 | GLY | 0 | 0.038 | 0.038 | 33.744 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 115 | LYS | 1 | 0.817 | 0.892 | 34.770 | 7.618 | 7.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 116 | ALA | 0 | -0.028 | -0.021 | 31.963 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 117 | ASP | -1 | -0.774 | -0.849 | 27.711 | -10.502 | -10.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 118 | VAL | 0 | -0.011 | -0.006 | 24.770 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 119 | CYS | 0 | -0.041 | -0.005 | 28.184 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 120 | ILE | 0 | -0.002 | 0.003 | 24.922 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 121 | ALA | 0 | 0.018 | 0.003 | 29.059 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 122 | GLY | 0 | 0.050 | 0.031 | 30.163 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 123 | ASN | 0 | -0.079 | -0.051 | 30.399 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 124 | LEU | 0 | -0.017 | -0.003 | 32.139 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 125 | SER | 0 | -0.031 | -0.040 | 35.407 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 126 | SER | 0 | -0.039 | -0.022 | 35.188 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 127 | THR | 0 | 0.068 | 0.006 | 31.757 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 128 | ALA | 0 | -0.022 | -0.010 | 34.038 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 129 | ASN | 0 | -0.017 | -0.012 | 37.201 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 130 | VAL | 0 | 0.044 | 0.031 | 31.767 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 131 | LEU | 0 | 0.033 | 0.011 | 30.800 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 132 | ARG | 1 | 0.880 | 0.946 | 34.643 | 7.829 | 7.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 133 | ALA | 0 | -0.004 | -0.009 | 36.887 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 134 | GLY | 0 | 0.089 | 0.043 | 34.373 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 135 | LEU | 0 | -0.002 | -0.006 | 35.302 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 136 | ARG | 1 | 0.877 | 0.947 | 37.304 | 7.428 | 7.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 137 | ILE | 0 | 0.001 | 0.022 | 38.418 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 138 | ILE | 0 | -0.023 | 0.020 | 32.650 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 139 | GLY | 0 | -0.038 | -0.016 | 36.391 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 140 | LEU | 0 | -0.007 | -0.010 | 33.634 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 141 | GLN | 0 | 0.005 | 0.008 | 29.632 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 142 | PRO | 0 | 0.034 | 0.011 | 32.746 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 143 | GLY | 0 | 0.018 | 0.018 | 33.164 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 144 | CYS | 0 | -0.072 | -0.006 | 30.629 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 145 | LYS | 1 | 0.851 | 0.912 | 33.191 | 9.111 | 9.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 146 | THR | 0 | -0.038 | -0.043 | 31.436 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 147 | LEU | 0 | -0.010 | -0.002 | 30.277 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 148 | SER | 0 | 0.001 | -0.003 | 27.372 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 149 | SER | 0 | -0.057 | -0.040 | 25.033 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 150 | ILE | 0 | 0.020 | 0.007 | 18.394 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 151 | PHE | 0 | 0.001 | 0.005 | 18.161 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 152 | LEU | 0 | 0.027 | 0.021 | 13.967 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 153 | MET | 0 | -0.047 | -0.003 | 13.467 | 0.725 | 0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 154 | LEU | 0 | 0.043 | 0.006 | 9.912 | -2.161 | -2.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 155 | PRO | 0 | -0.011 | 0.011 | 6.594 | 2.459 | 2.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 156 | GLN | 0 | -0.009 | -0.017 | 8.657 | -2.124 | -2.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 157 | TYR | 0 | -0.018 | 0.010 | 9.759 | -1.080 | -1.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 158 | SER | 0 | 0.007 | -0.023 | 5.726 | -4.251 | -4.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 161 | ALA | 0 | 0.026 | 0.017 | 6.577 | 3.426 | 3.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 162 | LEU | 0 | -0.032 | -0.018 | 8.920 | 0.509 | 0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 163 | GLY | 0 | 0.030 | 0.024 | 12.446 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 164 | PHE | 0 | -0.002 | -0.017 | 15.218 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 165 | ALA | 0 | 0.034 | 0.032 | 18.735 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 166 | ASP | -1 | -0.715 | -0.833 | 22.376 | -11.548 | -11.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 167 | CYS | 0 | -0.050 | -0.020 | 21.938 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 168 | SER | 0 | -0.011 | -0.027 | 24.840 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 169 | VAL | 0 | -0.045 | -0.013 | 27.650 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 170 | VAL | 0 | 0.006 | -0.004 | 29.940 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 171 | PRO | 0 | -0.004 | -0.007 | 31.002 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 172 | GLN | 0 | 0.023 | -0.004 | 32.512 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 173 | PRO | 0 | -0.021 | 0.007 | 29.619 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 174 | THR | 0 | 0.053 | 0.017 | 32.886 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 175 | ALA | 0 | 0.043 | 0.018 | 33.183 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 176 | ALA | 0 | 0.033 | 0.013 | 32.676 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 177 | GLN | 0 | 0.041 | 0.039 | 32.659 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 178 | LEU | 0 | -0.001 | -0.004 | 27.532 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 179 | ALA | 0 | 0.042 | 0.017 | 27.984 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 180 | ASP | -1 | -0.750 | -0.849 | 28.412 | -10.110 | -10.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 181 | ILE | 0 | -0.016 | -0.008 | 25.080 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 182 | ALA | 0 | 0.009 | 0.019 | 23.939 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 183 | LEU | 0 | -0.004 | 0.002 | 23.617 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 184 | ALA | 0 | -0.011 | -0.006 | 24.746 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 185 | SER | 0 | -0.017 | -0.021 | 20.612 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 186 | ALA | 0 | -0.022 | -0.015 | 19.959 | -0.946 | -0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 187 | GLU | -1 | -0.840 | -0.903 | 20.022 | -14.212 | -14.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 188 | THR | 0 | -0.015 | -0.023 | 19.394 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 189 | TRP | 0 | 0.008 | -0.002 | 11.075 | -0.727 | -0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 190 | ARG | 1 | 0.813 | 0.904 | 15.929 | 13.931 | 13.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 191 | ALA | 0 | 0.005 | 0.008 | 17.256 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 192 | ILE | 0 | -0.021 | -0.014 | 14.276 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 193 | THR | 0 | -0.035 | -0.036 | 11.716 | -1.028 | -1.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 194 | GLY | 0 | -0.036 | -0.012 | 12.732 | -1.057 | -1.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 195 | GLU | -1 | -0.932 | -0.973 | 10.078 | -28.582 | -28.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 196 | GLU | -1 | -0.825 | -0.914 | 13.474 | -15.639 | -15.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 197 | PRO | 0 | -0.079 | -0.017 | 15.086 | -1.094 | -1.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 198 | ARG | 1 | 0.858 | 0.934 | 13.086 | 20.617 | 20.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 199 | VAL | 0 | 0.028 | 0.002 | 16.864 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 200 | ALA | 0 | 0.062 | 0.016 | 18.996 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 201 | MET | 0 | -0.056 | -0.009 | 20.824 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 202 | LEU | 0 | 0.006 | -0.004 | 19.931 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 203 | SER | 0 | -0.016 | -0.018 | 24.030 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 204 | PHE | 0 | 0.023 | 0.012 | 25.628 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 205 | SER | 0 | -0.013 | -0.002 | 27.987 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 206 | SER | 0 | 0.063 | 0.001 | 24.326 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 207 | ASN | 0 | 0.082 | 0.068 | 26.331 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 208 | GLY | 0 | -0.009 | 0.022 | 28.403 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 209 | SER | 0 | -0.099 | -0.052 | 28.910 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 210 | ALA | 0 | 0.016 | 0.005 | 31.484 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 211 | ARG | 1 | 0.978 | 0.975 | 33.180 | 8.059 | 8.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 212 | HIS | 0 | 0.091 | 0.037 | 35.279 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 213 | PRO | 0 | 0.042 | 0.012 | 36.005 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 214 | CYS | 0 | -0.011 | 0.003 | 33.120 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 215 | VAL | 0 | -0.015 | 0.001 | 30.803 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 216 | ALA | 0 | 0.015 | 0.011 | 32.458 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 217 | ASN | 0 | -0.006 | -0.008 | 33.012 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 218 | VAL | 0 | 0.036 | 0.014 | 27.699 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 219 | GLN | 0 | -0.020 | 0.000 | 30.119 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 220 | GLN | 0 | 0.004 | -0.002 | 31.855 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 221 | ALA | 0 | 0.015 | 0.014 | 29.987 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 222 | THR | 0 | -0.015 | -0.022 | 26.579 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 223 | GLU | -1 | -0.808 | -0.877 | 28.956 | -10.565 | -10.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 224 | ILE | 0 | 0.019 | 0.018 | 31.642 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 225 | VAL | 0 | -0.030 | -0.021 | 25.911 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 226 | ARG | 1 | 0.760 | 0.856 | 25.737 | 11.188 | 11.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 227 | GLU | -1 | -0.949 | -0.971 | 29.385 | -8.790 | -8.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 228 | ARG | 1 | 0.795 | 0.880 | 31.026 | 10.008 | 10.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 229 | ALA | 0 | -0.010 | -0.002 | 26.592 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 230 | PRO | 0 | 0.026 | 0.023 | 27.043 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 231 | LYS | 1 | 0.903 | 0.946 | 25.258 | 11.580 | 11.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 232 | LEU | 0 | 0.009 | 0.019 | 21.405 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 233 | VAL | 0 | -0.013 | -0.004 | 17.661 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 234 | VAL | 0 | -0.004 | -0.003 | 19.923 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 235 | ASP | -1 | -0.782 | -0.880 | 22.065 | -12.321 | -12.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 236 | GLY | 0 | -0.004 | -0.025 | 23.265 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 237 | GLU | 0 | -0.074 | -0.058 | 25.532 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 238 | LEU | 0 | -0.001 | 0.018 | 20.852 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 239 | GLN | 0 | 0.057 | 0.049 | 22.897 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 240 | PHE | 0 | 0.045 | 0.001 | 14.658 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 241 | ASP | -1 | -0.791 | -0.894 | 17.319 | -14.721 | -14.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 242 | ALA | 0 | 0.023 | 0.009 | 17.397 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 243 | ALA | 0 | 0.005 | 0.003 | 17.758 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 244 | PHE | 0 | -0.053 | -0.023 | 10.195 | -1.118 | -1.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 245 | VAL | 0 | 0.020 | 0.016 | 12.522 | -1.508 | -1.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 246 | PRO | 0 | -0.015 | -0.008 | 12.180 | 1.194 | 1.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 247 | GLU | -1 | -0.867 | -0.915 | 15.257 | -13.762 | -13.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 248 | VAL | 0 | 0.006 | -0.006 | 17.465 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 249 | ALA | 0 | 0.000 | -0.001 | 17.834 | 0.770 | 0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 250 | ALA | 0 | -0.033 | -0.007 | 19.329 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 251 | GLN | 0 | -0.044 | -0.031 | 21.197 | 1.043 | 1.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 252 | LYS | 1 | 0.771 | 0.878 | 22.570 | 13.437 | 13.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 253 | ALA | 0 | -0.020 | -0.021 | 22.822 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 254 | PRO | 0 | 0.039 | 0.025 | 23.003 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 255 | ALA | 0 | -0.035 | -0.009 | 23.356 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 256 | SER | 0 | -0.030 | -0.034 | 20.832 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 257 | PRO | 0 | 0.018 | 0.006 | 20.344 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 258 | LEU | 0 | -0.030 | -0.017 | 17.364 | -1.061 | -1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 259 | GLN | 0 | -0.014 | -0.011 | 15.684 | -2.363 | -2.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 260 | GLY | 0 | 0.069 | 0.031 | 15.440 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 261 | LYS | 1 | 0.832 | 0.920 | 11.491 | 19.642 | 19.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 262 | ALA | 0 | 0.003 | -0.004 | 12.972 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 263 | ASN | 0 | -0.004 | -0.003 | 12.129 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 264 | VAL | 0 | 0.020 | 0.016 | 13.632 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 265 | MET | 0 | -0.048 | -0.010 | 14.837 | 0.953 | 0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 266 | VAL | 0 | 0.013 | 0.006 | 19.198 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 267 | PHE | 0 | -0.005 | -0.009 | 19.938 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 268 | PRO | 0 | -0.016 | -0.004 | 24.825 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 269 | SER | 0 | -0.013 | -0.016 | 28.155 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 270 | LEU | 0 | 0.025 | 0.038 | 27.923 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 271 | GLU | -1 | -0.920 | -0.959 | 28.187 | -9.809 | -9.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 272 | ALA | 0 | -0.004 | -0.005 | 26.208 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 273 | GLY | 0 | 0.059 | 0.029 | 23.582 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 274 | ASN | 0 | -0.073 | -0.064 | 23.332 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 275 | ILE | 0 | 0.025 | 0.006 | 24.815 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 276 | GLY | 0 | 0.031 | 0.026 | 22.215 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 277 | TYR | 0 | 0.016 | -0.009 | 19.129 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 278 | LYS | 1 | 0.895 | 0.957 | 19.369 | 11.704 | 11.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 279 | ILE | 0 | 0.031 | 0.014 | 19.823 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 280 | ALA | 0 | 0.037 | 0.017 | 15.726 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 281 | GLN | 0 | 0.010 | 0.014 | 16.122 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 282 | ARG | 1 | 0.790 | 0.896 | 17.841 | 13.665 | 13.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 283 | LEU | 0 | -0.009 | -0.005 | 19.419 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 284 | GLY | 0 | 0.010 | 0.011 | 15.332 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 285 | GLY | 0 | -0.002 | 0.004 | 13.751 | -1.421 | -1.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 286 | TYR | 0 | -0.067 | -0.048 | 9.186 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 287 | ARG | 1 | 0.810 | 0.885 | 13.119 | 18.971 | 18.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 288 | ALA | 0 | -0.007 | -0.013 | 14.425 | -0.880 | -0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 289 | VAL | 0 | 0.006 | 0.003 | 15.156 | 0.951 | 0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 290 | GLY | 0 | 0.027 | 0.020 | 17.834 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 291 | PRO | 0 | -0.073 | -0.029 | 21.335 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 292 | LEU | 0 | 0.016 | 0.004 | 18.781 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 293 | ILE | 0 | -0.030 | -0.027 | 22.700 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 294 | GLN | 0 | 0.035 | 0.012 | 23.117 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 295 | GLY | 0 | 0.044 | 0.001 | 26.499 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 296 | LEU | 0 | -0.032 | -0.009 | 29.401 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 297 | ALA | 0 | -0.017 | -0.018 | 30.064 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 298 | ALA | 0 | 0.025 | 0.016 | 29.820 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 299 | PRO | 0 | 0.021 | 0.007 | 25.935 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 300 | MET | 0 | -0.013 | 0.001 | 28.063 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 301 | HIS | 0 | 0.039 | 0.022 | 24.532 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 302 | ASP | -1 | -0.810 | -0.903 | 27.611 | -9.818 | -9.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 303 | LEU | 0 | 0.002 | 0.009 | 25.462 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 304 | SER | 0 | 0.035 | 0.016 | 27.273 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 305 | ARG | 1 | 0.943 | 0.953 | 29.086 | 8.552 | 8.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 306 | GLY | 0 | -0.018 | 0.002 | 30.712 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 307 | CYS | 0 | -0.091 | -0.014 | 26.261 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 308 | SER | 0 | 0.014 | -0.017 | 24.068 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 309 | VAL | 0 | 0.016 | -0.020 | 25.554 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 310 | GLN | 0 | -0.004 | 0.000 | 18.061 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 311 | GLU | -1 | -0.830 | -0.897 | 21.059 | -13.754 | -13.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 312 | ILE | 0 | -0.015 | -0.008 | 22.221 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 313 | ILE | 0 | -0.002 | 0.006 | 20.302 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 314 | GLU | -1 | -0.786 | -0.863 | 17.056 | -17.272 | -17.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 315 | LEU | 0 | 0.005 | 0.000 | 18.522 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 316 | ALA | 0 | 0.003 | -0.010 | 20.825 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 317 | LEU | 0 | -0.031 | -0.005 | 17.115 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 318 | VAL | 0 | 0.023 | -0.005 | 15.184 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 319 | ALA | 0 | -0.021 | -0.022 | 17.808 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 320 | ALA | 0 | -0.002 | 0.011 | 21.002 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 321 | VAL | 0 | -0.041 | -0.006 | 15.564 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 322 | PRO | 0 | -0.067 | -0.040 | 18.826 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 323 | ARG | 0 | 0.037 | 0.041 | 20.896 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |