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: 9RZJ2
Calculation Name: 3V4C-B-Xray547
Preferred Name:
Target Type:
Ligand Name: 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol
Ligand 3-letter code: PE4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3V4C
Chain ID: B
UniProt ID: Q92WS7
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 | 500 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8932071.31947 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8747782.742997 |
| FMO2-HF: Total energy | -184288.576473 |
| FMO2-MP2: Total energy | -184829.009546 |
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:PHE)
Summations of interaction energy for
fragment #1(A:3:PHE)
| 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. |
| -290.442 | -277.875 | 27.294 | -15.646 | -24.216 | -0.111 |
Interaction energy analysis for fragmet #1(A:3:PHE)
| 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 | -0.021 | 0.010 | 2.451 | -0.263 | 4.485 | 2.877 | -2.245 | -5.380 | 0.011 |
| 4 | A | 6 | LYS | 1 | 0.864 | 0.927 | 3.492 | 34.969 | 34.661 | 0.073 | 0.842 | -0.607 | 0.001 |
| 32 | A | 34 | PHE | 0 | -0.001 | -0.008 | 4.647 | -1.932 | -1.829 | -0.001 | -0.003 | -0.099 | 0.000 |
| 79 | A | 81 | ALA | 0 | -0.052 | -0.009 | 2.390 | -6.357 | -5.589 | 1.138 | -0.579 | -1.326 | 0.000 |
| 80 | A | 82 | ILE | 0 | 0.000 | -0.006 | 3.838 | -2.257 | -1.711 | 0.006 | -0.076 | -0.477 | -0.001 |
| 82 | A | 84 | GLU | -1 | -0.841 | -0.893 | 1.740 | -129.501 | -131.273 | 18.159 | -9.833 | -6.555 | -0.115 |
| 83 | A | 85 | ILE | 0 | -0.038 | -0.009 | 2.327 | 2.426 | 4.096 | 0.964 | -0.528 | -2.106 | -0.002 |
| 84 | A | 86 | GLY | 0 | 0.091 | 0.042 | 4.470 | 4.827 | 4.926 | -0.001 | -0.028 | -0.070 | 0.000 |
| 187 | A | 189 | GLY | 0 | 0.035 | -0.004 | 3.497 | -0.755 | -0.520 | 0.017 | -0.038 | -0.214 | 0.000 |
| 188 | A | 190 | THR | 0 | -0.054 | -0.052 | 2.848 | -5.486 | -4.020 | 0.350 | -0.808 | -1.009 | -0.010 |
| 189 | A | 191 | GLY | 0 | 0.016 | 0.007 | 5.211 | 1.001 | 1.042 | -0.001 | -0.004 | -0.036 | 0.000 |
| 190 | A | 192 | GLU | -1 | -0.769 | -0.885 | 2.596 | -36.315 | -34.839 | 0.285 | -0.615 | -1.146 | -0.005 |
| 191 | A | 193 | ILE | 0 | -0.008 | 0.001 | 2.726 | -1.790 | 0.568 | 3.388 | -1.282 | -4.463 | 0.012 |
| 192 | A | 194 | VAL | 0 | 0.008 | 0.001 | 4.156 | 1.551 | 1.788 | 0.014 | -0.084 | -0.167 | 0.001 |
| 194 | A | 196 | GLU | -1 | -0.896 | -0.942 | 3.375 | -36.725 | -35.825 | 0.026 | -0.365 | -0.561 | -0.003 |
| 5 | A | 7 | GLY | 0 | 0.036 | 0.033 | 5.313 | 2.479 | 2.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 8 | LYS | 1 | 0.772 | 0.878 | 6.765 | 21.878 | 21.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | HIS | 0 | -0.013 | 0.006 | 7.975 | -1.376 | -1.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | LEU | 0 | -0.012 | 0.001 | 9.441 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | VAL | 0 | 0.012 | -0.017 | 11.221 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | ALA | 0 | 0.022 | 0.017 | 15.059 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | GLY | 0 | 0.031 | 0.024 | 13.995 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | GLU | -1 | -0.876 | -0.922 | 13.823 | -13.791 | -13.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | TRP | 0 | 0.013 | -0.010 | 6.428 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | LEU | 0 | -0.040 | -0.012 | 11.385 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | ASP | -1 | -0.833 | -0.905 | 12.154 | -18.519 | -18.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | GLY | 0 | 0.040 | -0.001 | 14.164 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | ALA | 0 | -0.055 | -0.008 | 16.413 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 20 | GLY | 0 | -0.002 | -0.002 | 17.591 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | THR | 0 | -0.075 | -0.053 | 12.938 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | PHE | 0 | -0.054 | -0.021 | 11.129 | 0.969 | 0.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | ALA | 0 | 0.060 | 0.033 | 11.794 | -1.104 | -1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | SER | 0 | -0.008 | -0.005 | 7.809 | 1.183 | 1.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | ALA | 0 | 0.021 | -0.001 | 10.541 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | PRO | 0 | -0.025 | 0.011 | 9.769 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | ALA | 0 | -0.028 | -0.002 | 11.834 | 1.548 | 1.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | HIS | 0 | -0.061 | -0.028 | 10.375 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | GLY | 0 | 0.046 | 0.021 | 9.032 | -2.108 | -2.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | PRO | 0 | -0.048 | -0.021 | 7.085 | 2.658 | 2.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | ALA | 0 | 0.018 | 0.015 | 8.580 | -1.745 | -1.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | HIS | 0 | 0.004 | -0.007 | 5.833 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | ASP | -1 | -0.857 | -0.912 | 8.641 | -18.696 | -18.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 35 | ALA | 0 | 0.026 | 0.016 | 9.944 | 1.524 | 1.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | VAL | 0 | -0.048 | -0.014 | 12.448 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | GLY | 0 | 0.037 | 0.013 | 15.541 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | THR | 0 | -0.037 | -0.060 | 16.539 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | VAL | 0 | 0.068 | 0.028 | 20.145 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | GLU | -1 | -0.852 | -0.909 | 22.180 | -10.865 | -10.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | LEU | 0 | -0.036 | -0.012 | 16.008 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | VAL | 0 | 0.015 | 0.016 | 19.084 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | ASN | 0 | 0.034 | 0.007 | 20.413 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | ARG | 1 | 0.830 | 0.916 | 19.220 | 12.873 | 12.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 45 | ALA | 0 | 0.019 | 0.006 | 17.800 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | CYS | 0 | -0.034 | -0.018 | 19.662 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | GLU | -1 | -0.864 | -0.934 | 23.007 | -9.272 | -9.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | ALA | 0 | -0.023 | -0.010 | 20.563 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | ALA | 0 | 0.029 | 0.016 | 21.106 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | GLU | -1 | -0.851 | -0.936 | 22.668 | -8.936 | -8.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | GLU | -1 | -0.967 | -0.983 | 24.986 | -9.388 | -9.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | ALA | 0 | -0.032 | -0.007 | 22.456 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | PHE | 0 | -0.016 | 0.004 | 24.514 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | TRP | 0 | -0.042 | -0.032 | 26.931 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | THR | 0 | -0.039 | -0.011 | 26.194 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | TYR | 0 | -0.038 | -0.051 | 22.783 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | GLY | 0 | 0.030 | 0.015 | 26.169 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | TYR | 0 | -0.093 | -0.058 | 28.911 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | SER | 0 | -0.045 | 0.000 | 27.391 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | SER | 0 | 0.053 | 0.006 | 29.385 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | ARG | 0 | 0.004 | -0.017 | 28.959 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | LYS | 1 | 0.956 | 0.979 | 28.282 | 9.251 | 9.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | GLU | -1 | -0.827 | -0.878 | 25.842 | -10.185 | -10.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | ARG | 1 | 0.854 | 0.933 | 24.010 | 9.384 | 9.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | ALA | 0 | 0.004 | 0.010 | 23.376 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | ALA | 0 | -0.032 | -0.021 | 23.532 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | PHE | 0 | 0.021 | 0.004 | 16.559 | -0.715 | -0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | LEU | 0 | 0.010 | 0.003 | 18.810 | -0.844 | -0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | ARG | 1 | 0.754 | 0.827 | 19.098 | 10.489 | 10.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | ALA | 0 | 0.011 | 0.012 | 17.499 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | ILE | 0 | 0.024 | 0.001 | 13.589 | -1.168 | -1.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | ALA | 0 | -0.038 | -0.015 | 14.327 | -1.232 | -1.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | ASP | -1 | -0.880 | -0.938 | 15.348 | -16.106 | -16.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | GLU | -1 | -0.858 | -0.899 | 11.290 | -21.641 | -21.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | ILE | 0 | 0.012 | 0.016 | 10.103 | -2.320 | -2.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | GLU | -1 | -0.811 | -0.877 | 10.341 | -21.472 | -21.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | ALA | 0 | -0.064 | -0.022 | 10.899 | -1.159 | -1.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 78 | ARG | 1 | 0.767 | 0.857 | 5.980 | 26.447 | 26.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | ALA | 0 | 0.013 | 0.006 | 6.419 | -3.814 | -3.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | GLU | -1 | -0.847 | -0.945 | 6.456 | -30.013 | -30.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | THR | 0 | -0.006 | -0.006 | 6.415 | 1.851 | 1.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | SER | 0 | -0.036 | -0.018 | 7.713 | 3.371 | 3.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | GLN | 0 | -0.008 | 0.010 | 5.379 | 1.435 | 1.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | GLU | -1 | -0.776 | -0.873 | 6.224 | -27.608 | -27.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | THR | 0 | 0.012 | -0.023 | 9.555 | 2.747 | 2.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | GLY | 0 | 0.032 | 0.007 | 12.135 | 1.655 | 1.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | LEU | 0 | -0.051 | -0.013 | 13.509 | 1.232 | 1.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | PRO | 0 | 0.025 | -0.006 | 13.406 | -1.402 | -1.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | GLU | -1 | -0.838 | -0.926 | 10.586 | -26.947 | -26.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | ALA | 0 | -0.022 | -0.007 | 13.248 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | ARG | 1 | 0.800 | 0.897 | 15.451 | 17.016 | 17.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | LEU | 0 | 0.007 | 0.009 | 9.665 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | ASN | 0 | 0.037 | 0.015 | 12.455 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | GLY | 0 | 0.008 | 0.009 | 14.004 | 0.613 | 0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | GLU | -1 | -0.738 | -0.866 | 14.483 | -17.081 | -17.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | ARG | 1 | 0.868 | 0.937 | 10.825 | 23.510 | 23.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | GLY | 0 | 0.050 | 0.033 | 14.144 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | ARG | 1 | 0.834 | 0.912 | 17.515 | 13.960 | 13.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | THR | 0 | -0.023 | -0.032 | 14.059 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | THR | 0 | -0.039 | -0.043 | 14.940 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | GLY | 0 | 0.016 | 0.008 | 17.857 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | GLN | 0 | -0.052 | -0.028 | 18.711 | 1.094 | 1.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | LEU | 0 | -0.010 | -0.005 | 15.809 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | ARG | 1 | 0.880 | 0.928 | 17.418 | 15.749 | 15.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | LEU | 0 | 0.018 | 0.018 | 23.113 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | PHE | 0 | -0.008 | -0.018 | 22.777 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | ALA | 0 | 0.003 | 0.017 | 23.933 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | ASP | -1 | -0.861 | -0.926 | 25.833 | -10.608 | -10.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | HIS | 0 | -0.122 | -0.063 | 28.437 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | ILE | 0 | -0.001 | -0.009 | 26.447 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | GLU | -1 | -0.806 | -0.888 | 29.026 | -9.960 | -9.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | LYS | 1 | 0.858 | 0.947 | 31.780 | 9.347 | 9.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | GLY | 0 | 0.014 | 0.018 | 33.682 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | ASP | -1 | -0.914 | -0.960 | 35.240 | -7.802 | -7.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | TYR | -1 | -0.884 | -0.963 | 31.218 | -9.032 | -9.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | LEU | 0 | 0.001 | 0.023 | 33.637 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | ASP | -1 | -0.879 | -0.926 | 36.060 | -7.576 | -7.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | ARG | 0 | 0.026 | 0.014 | 38.308 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | ARG | 1 | 0.883 | 0.942 | 41.215 | 6.875 | 6.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | VAL | 0 | 0.008 | 0.003 | 44.964 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 126 | ASP | -1 | -0.860 | -0.910 | 47.951 | -5.750 | -5.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 127 | ALA | 0 | 0.021 | 0.006 | 51.271 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 128 | ALA | 0 | 0.022 | 0.009 | 53.753 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 129 | MET | 0 | -0.036 | -0.016 | 56.207 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 130 | PRO | 0 | 0.002 | -0.002 | 59.478 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 131 | GLU | -1 | -0.829 | -0.926 | 61.856 | -4.859 | -4.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 132 | ARG | 1 | 0.805 | 0.909 | 58.809 | 5.111 | 5.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 133 | GLN | 0 | -0.018 | -0.008 | 64.189 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 134 | PRO | 0 | -0.010 | -0.030 | 65.379 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 135 | ALA | 0 | 0.008 | 0.012 | 62.320 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 136 | PRO | 0 | 0.072 | 0.059 | 60.603 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 137 | ARG | 1 | 0.735 | 0.863 | 54.220 | 5.492 | 5.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 138 | GLN | 0 | 0.053 | 0.027 | 53.975 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 139 | GLU | -1 | -0.800 | -0.869 | 49.335 | -6.066 | -6.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 140 | ILE | 0 | -0.010 | -0.004 | 47.801 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 141 | ARG | 1 | 0.880 | 0.907 | 44.484 | 6.382 | 6.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 142 | LEU | 0 | -0.047 | -0.021 | 40.891 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 143 | VAL | 0 | 0.051 | 0.029 | 37.031 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 144 | GLN | 0 | -0.057 | -0.031 | 34.428 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 145 | ARG | 1 | 0.863 | 0.927 | 32.390 | 8.296 | 8.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 146 | PRO | 0 | 0.037 | 0.023 | 28.609 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 147 | VAL | 0 | -0.066 | -0.043 | 28.370 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 148 | GLY | 0 | 0.053 | 0.026 | 28.539 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 149 | PRO | 0 | -0.004 | 0.003 | 23.992 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 150 | VAL | 0 | -0.013 | 0.005 | 22.336 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 151 | ALA | 0 | 0.001 | 0.015 | 20.751 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 152 | VAL | 0 | 0.020 | -0.001 | 17.583 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 153 | PHE | 0 | -0.048 | -0.026 | 17.737 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 154 | GLY | 0 | 0.010 | 0.017 | 14.988 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 155 | ALA | 0 | 0.040 | 0.009 | 16.066 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 156 | SER | 0 | -0.034 | -0.024 | 15.124 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 157 | ASN | 0 | -0.043 | -0.046 | 15.165 | -0.948 | -0.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 158 | PHE | 0 | -0.053 | -0.020 | 15.783 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 159 | PRO | 0 | 0.024 | 0.018 | 10.150 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 160 | LEU | 0 | -0.028 | -0.011 | 9.188 | -1.159 | -1.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 161 | ALA | 0 | 0.015 | -0.004 | 12.609 | 0.782 | 0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 162 | PHE | 0 | -0.020 | -0.009 | 16.134 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 163 | SER | 0 | 0.018 | 0.000 | 12.123 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 164 | THR | 0 | -0.002 | 0.003 | 9.555 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 165 | ALA | 0 | 0.038 | 0.013 | 12.704 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 166 | GLY | 0 | 0.010 | 0.011 | 14.404 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 167 | GLY | 0 | -0.008 | -0.008 | 16.883 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 168 | ASP | -1 | -0.818 | -0.886 | 19.912 | -11.492 | -11.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 169 | THR | 0 | 0.010 | -0.007 | 15.651 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 170 | ALA | 0 | -0.010 | 0.004 | 18.762 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 171 | ALA | 0 | 0.033 | 0.018 | 20.371 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 172 | ALA | 0 | 0.004 | 0.000 | 21.530 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 173 | LEU | 0 | 0.032 | 0.012 | 17.400 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 174 | ALA | 0 | -0.002 | 0.015 | 22.073 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 175 | ALA | 0 | 0.021 | 0.007 | 24.963 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 176 | GLY | 0 | 0.016 | 0.013 | 25.567 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 177 | CYS | 0 | -0.063 | -0.018 | 24.551 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 178 | PRO | 0 | -0.035 | -0.009 | 21.286 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 179 | VAL | 0 | -0.018 | -0.002 | 17.461 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 180 | VAL | 0 | 0.009 | 0.002 | 17.224 | -0.640 | -0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 181 | VAL | 0 | -0.005 | -0.006 | 13.264 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 182 | LYS | 1 | 0.784 | 0.883 | 14.727 | 14.925 | 14.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 183 | GLY | 0 | 0.044 | 0.011 | 11.937 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 184 | HIS | 0 | 0.021 | 0.014 | 12.343 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 185 | SER | 0 | -0.009 | -0.014 | 11.387 | -1.115 | -1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 186 | ALA | 0 | -0.002 | -0.010 | 12.041 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 187 | HIS | 0 | -0.023 | 0.017 | 8.645 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 188 | PRO | 0 | 0.048 | 0.042 | 7.535 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 195 | ALA | 0 | 0.014 | 0.000 | 7.089 | 1.729 | 1.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 197 | ALA | 0 | -0.003 | 0.004 | 7.038 | 1.119 | 1.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 198 | VAL | 0 | 0.011 | 0.008 | 9.585 | 1.443 | 1.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 199 | ASP | -1 | -0.816 | -0.897 | 9.532 | -18.804 | -18.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 200 | ALA | 0 | -0.032 | -0.012 | 9.959 | 1.012 | 1.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 201 | ALA | 0 | 0.003 | 0.003 | 11.816 | 1.071 | 1.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 202 | ILE | 0 | -0.013 | 0.013 | 14.584 | 0.921 | 0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 203 | ARG | 1 | 0.821 | 0.887 | 10.188 | 20.027 | 20.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 204 | LYS | 1 | 0.795 | 0.898 | 15.495 | 17.230 | 17.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 205 | THR | 0 | -0.051 | -0.055 | 17.614 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 206 | GLY | 0 | -0.017 | 0.005 | 19.674 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 207 | VAL | 0 | -0.004 | 0.010 | 19.446 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 208 | HIS | 0 | 0.069 | 0.031 | 20.509 | -0.774 | -0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 209 | PRO | 0 | 0.037 | 0.004 | 17.701 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 210 | GLY | 0 | -0.012 | -0.008 | 17.536 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 211 | VAL | 0 | -0.023 | -0.013 | 18.112 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 212 | PHE | 0 | 0.024 | 0.007 | 11.038 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 213 | SER | 0 | -0.023 | -0.014 | 13.907 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 214 | LEU | 0 | -0.041 | 0.007 | 8.143 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 215 | ILE | 0 | -0.007 | 0.003 | 11.867 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 216 | GLN | 0 | 0.044 | 0.009 | 6.986 | 1.323 | 1.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 217 | GLY | 0 | 0.020 | 0.001 | 11.978 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 218 | GLY | 0 | 0.037 | 0.018 | 14.511 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 219 | SER | 0 | -0.012 | -0.005 | 18.004 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 220 | ARG | 1 | 0.898 | 0.922 | 21.438 | 9.570 | 9.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 221 | ASP | -1 | -0.821 | -0.898 | 23.498 | -9.945 | -9.945 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 222 | VAL | 0 | -0.038 | 0.002 | 18.547 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 223 | GLY | 0 | 0.038 | 0.016 | 21.599 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 224 | HIS | 0 | -0.032 | -0.027 | 22.309 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 225 | ALA | 0 | 0.051 | 0.018 | 24.092 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 226 | LEU | 0 | -0.027 | -0.008 | 19.255 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 227 | VAL | 0 | 0.006 | -0.005 | 23.341 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 228 | GLN | 0 | -0.014 | -0.009 | 26.043 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 229 | HIS | 0 | 0.007 | 0.027 | 25.789 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 230 | PRO | 0 | 0.012 | 0.000 | 27.779 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 231 | HIS | 0 | -0.003 | -0.013 | 26.897 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 232 | ILE | 0 | -0.057 | -0.010 | 22.842 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 233 | LYS | 1 | 0.852 | 0.897 | 26.820 | 8.788 | 8.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 234 | ALA | 0 | -0.003 | 0.000 | 27.219 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 235 | VAL | 0 | -0.014 | -0.005 | 23.506 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 236 | GLY | 0 | 0.038 | 0.034 | 22.940 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 237 | PHE | 0 | -0.005 | -0.006 | 21.564 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 238 | THR | 0 | -0.022 | -0.011 | 20.172 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 239 | GLY | 0 | 0.015 | 0.004 | 20.440 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 240 | SER | 0 | 0.026 | 0.015 | 22.517 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 241 | LEU | 0 | 0.063 | 0.036 | 25.575 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 242 | ALA | 0 | -0.006 | -0.004 | 28.583 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 243 | GLY | 0 | -0.014 | -0.006 | 25.425 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 244 | GLY | 0 | 0.078 | 0.024 | 26.305 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 245 | ARG | 1 | 0.793 | 0.883 | 26.976 | 8.199 | 8.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 246 | ALA | 0 | 0.014 | 0.004 | 28.688 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 247 | LEU | 0 | -0.024 | -0.010 | 23.646 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 248 | PHE | 0 | 0.020 | 0.022 | 28.232 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 249 | ASP | -1 | -0.808 | -0.898 | 30.892 | -7.888 | -7.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 250 | LEU | 0 | -0.051 | -0.027 | 28.963 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 251 | CYS | 0 | -0.058 | -0.014 | 29.103 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 252 | ALA | 0 | 0.003 | -0.003 | 31.651 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 253 | ALA | 0 | -0.035 | -0.020 | 34.913 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 254 | ARG | 1 | 0.770 | 0.890 | 28.893 | 9.019 | 9.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 255 | PRO | 0 | -0.025 | -0.028 | 34.929 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 256 | GLU | -1 | -0.850 | -0.896 | 34.492 | -7.892 | -7.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 257 | PRO | 0 | -0.034 | -0.010 | 34.152 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 258 | ILE | 0 | -0.022 | 0.007 | 28.426 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 259 | PRO | 0 | -0.029 | -0.006 | 30.753 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 260 | PHE | 0 | 0.028 | -0.006 | 25.397 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 261 | PHE | 0 | 0.007 | 0.012 | 26.822 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 262 | GLY | 0 | 0.016 | 0.012 | 25.689 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 263 | GLU | -1 | -0.809 | -0.924 | 24.511 | -10.698 | -10.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 264 | LEU | 0 | -0.059 | -0.028 | 25.218 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 265 | GLY | 0 | 0.101 | 0.063 | 27.268 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 266 | SER | 0 | -0.084 | -0.065 | 28.026 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 267 | VAL | 0 | 0.007 | 0.014 | 30.554 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 268 | ASN | 0 | -0.064 | -0.020 | 29.832 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 269 | PRO | 0 | -0.001 | 0.025 | 33.930 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 270 | MET | 0 | -0.011 | -0.010 | 36.554 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 271 | PHE | 0 | 0.001 | 0.000 | 39.000 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 272 | LEU | 0 | -0.001 | -0.004 | 40.572 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 273 | LEU | 0 | -0.043 | -0.017 | 44.381 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 274 | PRO | 0 | 0.016 | -0.003 | 47.927 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 275 | GLU | -1 | -0.841 | -0.913 | 50.660 | -5.836 | -5.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 276 | ALA | 0 | -0.010 | 0.009 | 45.287 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 277 | LEU | 0 | -0.025 | -0.006 | 44.703 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 278 | LYS | 1 | 0.855 | 0.918 | 47.249 | 5.735 | 5.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 279 | ALA | 0 | -0.016 | -0.002 | 48.441 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 280 | ARG | 1 | 0.790 | 0.860 | 41.910 | 7.135 | 7.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 281 | ALA | 0 | 0.038 | 0.029 | 43.354 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 282 | GLU | -1 | -0.775 | -0.870 | 42.642 | -7.038 | -7.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 283 | THR | 0 | -0.005 | -0.010 | 39.703 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 284 | LEU | 0 | -0.016 | 0.004 | 38.501 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 285 | GLY | 0 | 0.041 | 0.021 | 38.212 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 286 | GLN | 0 | -0.026 | -0.025 | 36.375 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 287 | GLY | 0 | -0.004 | -0.001 | 34.237 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 288 | TRP | 0 | -0.023 | -0.032 | 33.255 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 289 | ALA | 0 | 0.037 | 0.021 | 32.943 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 290 | GLY | 0 | 0.010 | 0.022 | 30.023 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 291 | SER | 0 | -0.065 | -0.050 | 28.602 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 292 | LEU | 0 | 0.001 | 0.006 | 28.541 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 293 | THR | 0 | 0.001 | -0.027 | 27.427 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 294 | MET | 0 | -0.013 | 0.013 | 23.632 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 295 | GLY | 0 | -0.008 | 0.000 | 20.796 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 296 | ALA | 0 | 0.026 | 0.003 | 21.250 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 297 | GLY | 0 | 0.089 | 0.041 | 23.278 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 298 | GLN | 0 | -0.007 | 0.018 | 18.998 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 299 | PHE | 0 | 0.001 | -0.009 | 21.375 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 300 | CYS | 0 | 0.030 | 0.006 | 23.441 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 301 | THR | 0 | -0.034 | -0.010 | 25.641 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 302 | ASN | 0 | 0.001 | -0.005 | 27.023 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 303 | PRO | 0 | 0.005 | 0.012 | 28.870 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 304 | GLY | 0 | 0.087 | 0.053 | 32.428 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 305 | ILE | 0 | -0.014 | -0.009 | 33.452 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 306 | ALA | 0 | -0.013 | 0.004 | 37.233 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 307 | VAL | 0 | 0.001 | 0.004 | 39.855 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 308 | VAL | 0 | 0.010 | -0.005 | 43.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 309 | ILE | 0 | -0.007 | -0.011 | 46.181 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 310 | GLU | -1 | -0.955 | -0.978 | 49.931 | -5.949 | -5.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 311 | GLY | 0 | 0.038 | 0.006 | 51.676 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 312 | ALA | 0 | 0.031 | 0.011 | 51.021 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 313 | ASP | -1 | -0.833 | -0.919 | 49.537 | -6.237 | -6.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 314 | ALA | 0 | 0.053 | 0.028 | 46.778 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 315 | ASP | -1 | -0.845 | -0.894 | 46.140 | -6.496 | -6.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 316 | ARG | 1 | 0.705 | 0.822 | 46.478 | 6.386 | 6.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 317 | PHE | 0 | -0.020 | 0.005 | 39.682 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 318 | THR | 0 | -0.011 | -0.025 | 41.920 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 319 | THR | 0 | -0.028 | -0.026 | 41.866 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 320 | ALA | 0 | -0.019 | -0.003 | 41.164 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 321 | ALA | 0 | 0.014 | 0.009 | 37.893 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 322 | VAL | 0 | -0.009 | -0.002 | 37.154 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 323 | GLU | -1 | -0.953 | -0.986 | 37.698 | -7.655 | -7.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 324 | ALA | 0 | -0.062 | -0.028 | 35.122 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 325 | LEU | 0 | 0.017 | -0.001 | 32.313 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 326 | ALA | 0 | -0.025 | -0.012 | 32.927 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 327 | LYS | 1 | 0.877 | 0.949 | 33.659 | 8.453 | 8.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 328 | VAL | 0 | -0.064 | -0.012 | 27.729 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 329 | ALA | 0 | 0.009 | 0.004 | 26.417 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 330 | PRO | 0 | 0.008 | -0.011 | 25.684 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 331 | GLN | 0 | -0.044 | -0.014 | 21.817 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 332 | THR | 0 | -0.021 | -0.019 | 17.378 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 333 | MET | 0 | -0.085 | -0.012 | 19.022 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 334 | LEU | 0 | -0.021 | 0.001 | 15.042 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 335 | THR | 0 | 0.016 | 0.001 | 15.305 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 336 | ASP | -1 | -0.816 | -0.918 | 17.698 | -14.419 | -14.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 337 | GLY | 0 | -0.063 | -0.029 | 20.385 | 0.697 | 0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 338 | ILE | 0 | -0.003 | -0.003 | 18.614 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 339 | ALA | 0 | 0.072 | 0.035 | 21.971 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 340 | LYS | 1 | 0.876 | 0.932 | 23.867 | 11.143 | 11.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 341 | ALA | 0 | 0.003 | 0.001 | 25.317 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 342 | TYR | 0 | 0.022 | 0.003 | 26.019 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 343 | ARG | 1 | 0.917 | 0.965 | 25.447 | 11.468 | 11.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 344 | ASP | -1 | -0.974 | -0.974 | 29.836 | -8.702 | -8.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 345 | GLY | 0 | 0.034 | 0.006 | 30.623 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 346 | GLN | 0 | 0.004 | 0.004 | 30.465 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 347 | ALA | 0 | 0.011 | 0.003 | 33.705 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 348 | ARG | 1 | 0.813 | 0.907 | 32.245 | 9.024 | 9.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 349 | PHE | 0 | 0.033 | 0.015 | 34.955 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 350 | ALA | 0 | -0.002 | -0.008 | 37.964 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 351 | THR | 0 | -0.077 | -0.045 | 39.532 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 352 | ARG | 1 | 0.780 | 0.881 | 39.688 | 7.593 | 7.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 353 | ASN | 0 | 0.019 | -0.007 | 43.778 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 354 | ALA | 0 | -0.047 | -0.009 | 45.935 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 355 | VAL | 0 | -0.011 | 0.003 | 41.039 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 356 | LYS | 1 | 0.875 | 0.947 | 44.495 | 6.706 | 6.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 357 | PRO | 0 | -0.004 | -0.003 | 41.082 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 358 | LEU | 0 | -0.068 | -0.040 | 40.529 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 359 | LEU | 0 | -0.033 | -0.015 | 34.592 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 360 | ALA | 0 | 0.022 | 0.018 | 36.595 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 361 | THR | 0 | -0.006 | 0.004 | 33.262 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 362 | GLU | -1 | -0.804 | -0.895 | 31.965 | -9.697 | -9.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 363 | SER | 0 | -0.026 | -0.016 | 27.460 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 364 | SER | 0 | -0.058 | -0.031 | 27.104 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 365 | GLY | 0 | 0.035 | 0.014 | 24.097 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 366 | ARG | 1 | 0.823 | 0.886 | 13.690 | 18.806 | 18.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 367 | ASP | -1 | -0.849 | -0.894 | 21.488 | -14.455 | -14.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 368 | ALA | 0 | -0.019 | -0.030 | 23.366 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 369 | SER | 0 | -0.018 | -0.044 | 25.842 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 370 | PRO | 0 | 0.018 | 0.013 | 28.529 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 371 | ASN | 0 | -0.076 | -0.038 | 30.779 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 372 | LEU | 0 | -0.010 | -0.001 | 34.010 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 373 | PHE | 0 | 0.070 | 0.032 | 35.916 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 374 | GLU | -1 | -0.770 | -0.878 | 40.137 | -6.765 | -6.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 375 | THR | 0 | -0.013 | -0.014 | 43.151 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 376 | THR | 0 | 0.020 | -0.002 | 45.461 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 377 | GLY | 0 | 0.041 | 0.009 | 46.858 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 378 | ALA | 0 | 0.016 | 0.003 | 47.772 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 379 | GLN | 0 | 0.003 | 0.020 | 47.017 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 380 | PHE | 0 | 0.002 | 0.000 | 39.753 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 381 | LEU | 0 | -0.030 | -0.021 | 44.235 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 382 | ALA | 0 | -0.047 | -0.007 | 46.654 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 383 | ASP | -1 | -0.836 | -0.905 | 42.263 | -7.109 | -7.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 384 | HIS | 0 | -0.012 | -0.022 | 37.582 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 385 | ALA | 0 | 0.035 | 0.021 | 37.981 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 386 | LEU | 0 | -0.054 | -0.028 | 37.480 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 387 | GLY | 0 | 0.004 | -0.004 | 38.098 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 388 | GLU | -1 | -0.916 | -0.937 | 34.119 | -8.197 | -8.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 389 | GLU | -1 | -0.875 | -0.944 | 27.581 | -10.439 | -10.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 390 | VAL | 0 | -0.005 | 0.010 | 29.783 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 391 | PHE | 0 | -0.027 | -0.004 | 21.107 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 392 | GLY | 0 | 0.058 | 0.012 | 25.373 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 393 | PRO | 0 | -0.069 | -0.001 | 26.043 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 394 | LEU | 0 | -0.010 | 0.002 | 28.717 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 395 | GLY | 0 | 0.024 | 0.017 | 32.185 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 396 | LEU | 0 | -0.042 | -0.027 | 35.128 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 397 | VAL | 0 | 0.003 | -0.007 | 38.452 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 398 | VAL | 0 | -0.022 | -0.015 | 41.450 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 399 | ARG | 1 | 0.806 | 0.891 | 44.060 | 6.581 | 6.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 400 | VAL | 0 | -0.004 | -0.010 | 47.640 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 401 | GLY | 0 | 0.087 | 0.044 | 50.214 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 402 | SER | 0 | -0.046 | -0.031 | 52.969 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 403 | PRO | 0 | 0.053 | 0.009 | 51.702 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 404 | ALA | 0 | -0.010 | 0.001 | 51.840 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 405 | GLU | -1 | -0.799 | -0.903 | 50.431 | -6.037 | -6.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 406 | MET | 0 | -0.023 | 0.012 | 45.967 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 407 | GLU | -1 | -0.816 | -0.886 | 47.450 | -5.973 | -5.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 408 | GLU | -1 | -0.994 | -1.001 | 48.740 | -6.076 | -6.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 409 | LEU | 0 | 0.092 | 0.044 | 44.170 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 410 | ALA | 0 | -0.030 | -0.007 | 44.100 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 411 | ARG | 1 | 0.847 | 0.901 | 44.432 | 5.847 | 5.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 412 | GLY | 0 | 0.009 | 0.019 | 45.835 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 413 | PHE | 0 | -0.010 | 0.005 | 38.526 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 414 | GLN | 0 | 0.008 | 0.008 | 37.883 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 415 | GLY | 0 | -0.009 | 0.001 | 37.152 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 416 | GLN | 0 | 0.018 | -0.003 | 33.987 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 417 | LEU | 0 | 0.008 | 0.002 | 27.540 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 418 | THR | 0 | -0.086 | -0.067 | 31.289 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 419 | ALA | 0 | 0.064 | 0.027 | 34.043 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 420 | THR | 0 | -0.027 | -0.009 | 36.024 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 421 | ILE | 0 | 0.008 | 0.005 | 38.475 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 422 | HIS | 0 | 0.025 | 0.011 | 37.604 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 423 | MET | 0 | -0.025 | -0.027 | 42.768 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 424 | ASP | -1 | -0.759 | -0.862 | 45.877 | -6.842 | -6.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 425 | ALA | 0 | -0.019 | -0.024 | 48.545 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 426 | GLY | 0 | 0.009 | 0.005 | 51.415 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 427 | ASP | -1 | -0.741 | -0.862 | 49.166 | -6.266 | -6.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 428 | LEU | 0 | 0.001 | 0.001 | 50.167 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 429 | GLU | -1 | -0.799 | -0.900 | 51.177 | -5.733 | -5.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 430 | THR | 0 | 0.009 | 0.001 | 49.836 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 431 | ALA | 0 | 0.045 | 0.016 | 47.008 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 432 | ARG | 1 | 0.786 | 0.878 | 47.969 | 5.742 | 5.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 433 | ARG | 1 | 0.811 | 0.884 | 50.373 | 5.727 | 5.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 434 | LEU | 0 | 0.050 | 0.030 | 45.684 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 435 | ARG | 1 | 0.825 | 0.879 | 44.135 | 6.500 | 6.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 436 | PRO | 0 | -0.015 | -0.010 | 44.667 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 437 | VAL | 0 | -0.042 | -0.010 | 45.066 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 438 | LEU | 0 | 0.020 | -0.002 | 41.169 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 439 | GLU | -1 | -0.775 | -0.851 | 40.565 | -6.920 | -6.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 440 | ARG | 1 | 0.909 | 0.958 | 41.058 | 6.438 | 6.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 441 | LYS | 1 | 0.782 | 0.899 | 39.755 | 6.872 | 6.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 442 | ALA | 0 | -0.022 | -0.001 | 36.183 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 443 | GLY | 0 | 0.031 | 0.024 | 34.078 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 444 | ARG | 1 | 0.858 | 0.926 | 29.735 | 9.686 | 9.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 445 | VAL | 0 | 0.006 | 0.002 | 35.263 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 446 | LEU | 0 | -0.030 | -0.006 | 33.179 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 447 | VAL | 0 | -0.002 | -0.015 | 37.642 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 448 | ASN | 0 | -0.041 | -0.016 | 39.560 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 449 | GLY | 0 | 0.032 | 0.023 | 35.870 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 450 | PHE | 0 | 0.009 | -0.017 | 32.252 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 451 | PRO | 0 | 0.023 | 0.020 | 31.131 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 452 | THR | 0 | 0.023 | 0.030 | 26.485 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 453 | GLY | 0 | 0.009 | 0.022 | 26.046 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 454 | VAL | 0 | 0.005 | -0.009 | 25.045 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 455 | GLU | -1 | -0.880 | -0.936 | 25.392 | -11.463 | -11.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 456 | VAL | 0 | -0.011 | -0.012 | 22.580 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 457 | VAL | 0 | 0.026 | 0.008 | 26.071 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 458 | ASP | -1 | -0.816 | -0.894 | 29.560 | -9.412 | -9.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 459 | SER | 0 | -0.056 | -0.028 | 32.008 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 460 | MET | 0 | -0.068 | -0.009 | 28.082 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 461 | VAL | 0 | 0.007 | 0.001 | 31.226 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 462 | HIS | 0 | 0.000 | -0.012 | 24.663 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 463 | GLY | 0 | 0.095 | 0.036 | 28.797 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 464 | GLY | 0 | 0.008 | -0.007 | 30.241 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 465 | PRO | 0 | -0.031 | 0.010 | 33.755 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 466 | TYR | 0 | 0.048 | 0.050 | 33.092 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 467 | PRO | 0 | -0.022 | -0.029 | 33.603 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 468 | ALA | 0 | 0.024 | 0.025 | 31.360 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 469 | SER | 0 | -0.024 | -0.036 | 29.861 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 470 | THR | 0 | -0.038 | -0.039 | 30.246 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 471 | ASN | 0 | -0.028 | -0.017 | 28.100 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 472 | PHE | 0 | -0.037 | -0.021 | 31.935 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 473 | GLY | 0 | 0.024 | 0.019 | 34.745 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 474 | ALA | 0 | -0.024 | 0.003 | 31.282 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 475 | THR | 0 | 0.004 | 0.005 | 29.297 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 476 | SER | 0 | 0.042 | -0.003 | 24.458 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 477 | VAL | 0 | -0.021 | -0.003 | 23.476 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 478 | GLY | 0 | 0.038 | 0.031 | 25.662 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 479 | THR | 0 | -0.025 | -0.030 | 27.517 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 480 | MET | 0 | 0.039 | 0.015 | 28.909 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 481 | SER | 0 | -0.049 | -0.023 | 26.421 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 482 | ILE | 0 | 0.041 | 0.020 | 27.370 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 483 | ARG | 1 | 0.860 | 0.917 | 28.579 | 8.134 | 8.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 484 | ARG | 1 | 0.771 | 0.884 | 23.721 | 11.111 | 11.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 485 | PHE | 0 | -0.025 | -0.019 | 24.298 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 486 | LEU | 0 | 0.013 | 0.012 | 28.553 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 487 | ARG | 1 | 0.969 | 0.986 | 31.836 | 7.927 | 7.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 488 | PRO | 0 | -0.003 | 0.016 | 35.267 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 489 | VAL | 0 | -0.054 | -0.029 | 37.517 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 490 | ALA | 0 | -0.005 | -0.002 | 40.210 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 491 | TYR | 0 | 0.034 | 0.008 | 39.169 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 492 | GLN | 0 | -0.013 | -0.025 | 45.409 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 493 | ASN | 0 | -0.097 | -0.058 | 49.235 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 494 | MET | 0 | -0.013 | 0.024 | 42.958 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 495 | PRO | 0 | 0.004 | -0.006 | 48.652 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 496 | GLU | -1 | -0.897 | -0.951 | 46.303 | -6.350 | -6.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 497 | ASP | -1 | -0.930 | -0.965 | 45.046 | -6.325 | -6.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 498 | LEU | 0 | -0.085 | -0.048 | 43.394 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 499 | LEU | 0 | -0.054 | -0.021 | 42.514 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 500 | PRO | 0 | -0.021 | 0.000 | 37.358 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 501 | GLU | -1 | -0.954 | -0.983 | 34.627 | -8.200 | -8.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 502 | ASP | -1 | -0.927 | -0.977 | 34.576 | -7.550 | -7.550 | 0.000 | 0.000 | 0.000 | 0.000 |