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: YRMY2
Calculation Name: 3CW9-A-Xray547
Preferred Name:
Target Type:
Ligand Name: 4-chlorophenacyl-coenzyme a | adenosine monophosphate | nitrate ion | 1,2-ethanediol
Ligand 3-letter code: 01A | AMP | NO3 | EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3CW9
Chain ID: A
UniProt ID: Q8GN86
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 | 503 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9638478.7006 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9449339.126389 |
| FMO2-HF: Total energy | -189139.574211 |
| FMO2-MP2: Total energy | -189695.301164 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
| 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. |
| -86.455 | -81.797 | 16.736 | -4.459 | -16.933 | -0.052 |
Interaction energy analysis for fragmet #1(A:1:MET)
| 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 | 3 | THR | 0 | 0.077 | 0.039 | 2.600 | 3.684 | 6.021 | 0.969 | -0.928 | -2.377 | -0.002 |
| 4 | A | 4 | VAL | 0 | 0.047 | 0.020 | 4.922 | 1.179 | 1.236 | -0.001 | -0.014 | -0.042 | 0.000 |
| 150 | A | 150 | ARG | 1 | 0.819 | 0.926 | 2.962 | 28.371 | 28.994 | 0.146 | -0.151 | -0.619 | 0.000 |
| 151 | A | 151 | GLU | -1 | -0.836 | -0.914 | 2.798 | -35.874 | -34.628 | 2.021 | -1.176 | -2.090 | -0.017 |
| 152 | A | 152 | PRO | 0 | -0.003 | -0.035 | 2.654 | -0.369 | -0.040 | 7.044 | -3.403 | -3.970 | 0.001 |
| 153 | A | 153 | ALA | 0 | 0.024 | -0.003 | 3.667 | 3.976 | 0.608 | -0.069 | 3.967 | -0.530 | -0.002 |
| 154 | A | 154 | GLN | 0 | 0.016 | 0.022 | 4.633 | 0.999 | 1.045 | -0.001 | -0.003 | -0.042 | 0.000 |
| 175 | A | 175 | GLN | 0 | 0.000 | -0.028 | 2.494 | -3.658 | -3.291 | 2.338 | -0.697 | -2.008 | -0.002 |
| 176 | A | 176 | ARG | 1 | 0.894 | 0.940 | 2.396 | 24.964 | 26.904 | 3.259 | -1.929 | -3.269 | -0.008 |
| 177 | A | 177 | ALA | 0 | -0.005 | 0.021 | 3.475 | -1.601 | -3.082 | 0.093 | 1.715 | -0.327 | -0.001 |
| 179 | A | 179 | GLU | -1 | -0.826 | -0.912 | 2.560 | -71.848 | -69.286 | 0.937 | -1.840 | -1.659 | -0.021 |
| 5 | A | 5 | ASN | 0 | 0.029 | 0.010 | 7.480 | 2.870 | 2.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | GLU | -1 | -0.782 | -0.842 | 5.771 | -32.425 | -32.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | MET | 0 | -0.030 | -0.016 | 6.709 | 1.917 | 1.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | LEU | 0 | 0.009 | 0.010 | 9.483 | 2.139 | 2.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ARG | 1 | 0.878 | 0.919 | 9.889 | 28.731 | 28.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ARG | 1 | 0.816 | 0.890 | 6.248 | 41.960 | 41.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ALA | 0 | 0.070 | 0.055 | 12.938 | 1.470 | 1.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ALA | 0 | 0.016 | 0.005 | 15.415 | 1.259 | 1.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | THR | 0 | -0.129 | -0.074 | 15.644 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | ARG | 1 | 0.850 | 0.915 | 11.937 | 23.222 | 23.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | ALA | 0 | -0.006 | -0.006 | 18.709 | 1.049 | 1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | PRO | 0 | -0.005 | 0.019 | 20.879 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ASP | -1 | -0.866 | -0.950 | 21.994 | -12.093 | -12.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | HIS | 0 | -0.039 | -0.010 | 22.733 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | CYS | 0 | -0.039 | -0.017 | 23.819 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | ALA | 0 | 0.044 | 0.048 | 20.619 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | LEU | 0 | 0.013 | -0.007 | 21.257 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ALA | 0 | 0.020 | 0.012 | 24.250 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | VAL | 0 | 0.011 | -0.005 | 27.696 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | PRO | 0 | 0.037 | 0.022 | 30.182 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ALA | 0 | -0.004 | 0.000 | 33.361 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | ARG | 1 | 0.803 | 0.869 | 31.634 | 9.459 | 9.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | GLY | 0 | -0.008 | 0.008 | 34.938 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LEU | 0 | -0.021 | 0.007 | 28.204 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ARG | 1 | 0.807 | 0.845 | 28.637 | 9.954 | 9.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | LEU | 0 | 0.023 | 0.028 | 24.133 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | THR | 0 | 0.019 | 0.013 | 24.504 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | HIS | 0 | -0.008 | -0.004 | 18.176 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ALA | 0 | -0.051 | -0.032 | 19.904 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLU | -1 | -0.852 | -0.921 | 21.858 | -11.338 | -11.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | LEU | 0 | 0.006 | 0.009 | 18.944 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ARG | 1 | 0.921 | 0.954 | 16.729 | 16.122 | 16.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ALA | 0 | -0.015 | -0.006 | 18.691 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ARG | 1 | 0.838 | 0.898 | 21.469 | 11.528 | 11.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | VAL | 0 | -0.007 | -0.005 | 15.228 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | GLU | -1 | -0.856 | -0.915 | 15.376 | -17.717 | -17.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ALA | 0 | 0.014 | 0.022 | 18.441 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | VAL | 0 | 0.037 | 0.024 | 20.194 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | ALA | 0 | -0.008 | 0.003 | 16.123 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ALA | 0 | 0.010 | -0.004 | 18.133 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ARG | 1 | 0.835 | 0.926 | 20.452 | 10.777 | 10.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | LEU | 0 | -0.019 | -0.016 | 18.632 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | HIS | 0 | -0.034 | -0.014 | 16.857 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | ALA | 0 | -0.040 | -0.008 | 20.229 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | ASP | -1 | -0.849 | -0.881 | 23.799 | -10.195 | -10.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | GLY | 0 | -0.015 | -0.013 | 22.579 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | LEU | 0 | -0.087 | -0.030 | 17.285 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ARG | 1 | 0.862 | 0.906 | 16.364 | 14.160 | 14.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | PRO | 0 | 0.045 | 0.009 | 10.845 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | GLN | 0 | -0.058 | -0.056 | 8.313 | 0.978 | 0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | GLN | 0 | 0.030 | 0.036 | 11.944 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ARG | 1 | 0.877 | 0.935 | 14.741 | 13.375 | 13.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | VAL | 0 | 0.000 | -0.006 | 16.371 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ALA | 0 | 0.041 | 0.027 | 18.158 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | VAL | 0 | -0.040 | -0.013 | 18.783 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | VAL | 0 | 0.003 | 0.007 | 21.524 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ALA | 0 | 0.038 | 0.001 | 24.780 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | PRO | 0 | 0.025 | 0.016 | 25.333 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ASN | 0 | 0.005 | 0.005 | 24.056 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | SER | 0 | 0.053 | 0.016 | 25.129 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | ALA | 0 | 0.063 | 0.020 | 24.517 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ASP | -1 | -0.750 | -0.872 | 23.489 | -11.151 | -11.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | VAL | 0 | -0.012 | -0.014 | 21.539 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | VAL | 0 | -0.007 | 0.003 | 18.873 | -0.668 | -0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ILE | 0 | 0.003 | 0.005 | 18.397 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | ALA | 0 | 0.026 | 0.011 | 18.562 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | ILE | 0 | -0.014 | -0.005 | 15.136 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | LEU | 0 | -0.013 | -0.011 | 13.365 | -1.200 | -1.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ALA | 0 | 0.016 | 0.012 | 13.736 | -1.007 | -1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | LEU | 0 | 0.006 | 0.005 | 15.004 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | HIS | 0 | 0.029 | 0.023 | 6.934 | -2.371 | -2.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | ARG | 1 | 0.760 | 0.856 | 9.915 | 16.910 | 16.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | LEU | 0 | -0.017 | -0.007 | 11.601 | -0.677 | -0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | GLY | 0 | -0.009 | -0.001 | 9.602 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ALA | 0 | -0.004 | 0.012 | 10.451 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | VAL | 0 | -0.024 | -0.011 | 10.242 | -0.840 | -0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | PRO | 0 | -0.025 | -0.011 | 12.258 | 1.136 | 1.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ALA | 0 | 0.006 | 0.001 | 14.861 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | LEU | 0 | -0.031 | -0.011 | 16.422 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | LEU | 0 | 0.018 | 0.000 | 19.408 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ASN | 0 | 0.026 | 0.011 | 23.063 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | PRO | 0 | 0.003 | -0.008 | 26.015 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ARG | 1 | 0.921 | 0.967 | 28.565 | 9.821 | 9.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | LEU | 0 | -0.049 | -0.016 | 27.121 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | LYS | 1 | 0.869 | 0.946 | 31.067 | 7.762 | 7.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | SER | 0 | -0.007 | -0.014 | 32.200 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ALA | 0 | 0.035 | 0.018 | 31.991 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | GLU | -1 | -0.837 | -0.925 | 29.084 | -9.698 | -9.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | LEU | 0 | -0.015 | -0.013 | 26.912 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ALA | 0 | 0.009 | 0.004 | 27.114 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | GLU | -1 | -0.778 | -0.873 | 28.154 | -9.335 | -9.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | LEU | 0 | -0.039 | -0.022 | 24.415 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ILE | 0 | 0.002 | -0.016 | 23.362 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LYS | 1 | 0.870 | 0.938 | 23.729 | 8.583 | 8.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | ARG | 1 | 0.839 | 0.897 | 24.919 | 9.442 | 9.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | GLY | 0 | -0.006 | 0.008 | 20.853 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | GLU | -1 | -0.954 | -0.970 | 19.984 | -12.083 | -12.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | MET | 0 | -0.044 | 0.005 | 19.545 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | THR | 0 | 0.016 | 0.010 | 19.696 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ALA | 0 | -0.001 | -0.004 | 21.016 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | ALA | 0 | -0.007 | -0.009 | 21.792 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | VAL | 0 | 0.026 | 0.027 | 21.506 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | ILE | 0 | -0.035 | -0.017 | 23.975 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | ALA | 0 | -0.006 | -0.015 | 26.949 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | VAL | 0 | 0.014 | 0.019 | 29.105 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLY | 0 | 0.047 | 0.019 | 31.765 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ARG | 1 | 0.989 | 0.981 | 32.922 | 7.499 | 7.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | GLN | 0 | 0.033 | 0.014 | 35.556 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | VAL | 0 | 0.021 | 0.015 | 29.569 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ALA | 0 | 0.010 | 0.002 | 31.182 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ASP | -1 | -0.864 | -0.922 | 32.222 | -7.669 | -7.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | ALA | 0 | 0.030 | 0.019 | 32.926 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | ILE | 0 | 0.019 | -0.003 | 27.337 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | PHE | 0 | -0.026 | 0.009 | 30.571 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | GLN | 0 | -0.012 | -0.024 | 32.819 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | SER | 0 | -0.082 | -0.030 | 30.854 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | GLY | 0 | 0.025 | 0.004 | 32.567 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | SER | 0 | -0.069 | -0.041 | 26.990 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | GLY | 0 | 0.008 | 0.011 | 27.114 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ALA | 0 | -0.010 | 0.011 | 24.545 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | ARG | 1 | 0.946 | 0.965 | 22.989 | 11.348 | 11.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | ILE | 0 | -0.020 | -0.007 | 25.321 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ILE | 0 | -0.009 | -0.004 | 23.424 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | PHE | 0 | -0.027 | -0.004 | 27.017 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | LEU | 0 | 0.012 | -0.002 | 23.899 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | GLY | 0 | -0.001 | -0.006 | 26.767 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | ASP | -1 | -0.857 | -0.928 | 29.006 | -8.938 | -8.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | LEU | 0 | -0.071 | -0.031 | 22.440 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | VAL | 0 | -0.025 | -0.022 | 23.329 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | ARG | 1 | 0.838 | 0.929 | 26.492 | 8.978 | 8.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | ASP | -1 | -0.891 | -0.941 | 29.565 | -8.896 | -8.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | GLY | 0 | -0.011 | -0.010 | 26.567 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | GLU | -1 | -0.819 | -0.898 | 26.455 | -10.840 | -10.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | PRO | 0 | -0.037 | -0.029 | 24.314 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | TYR | 0 | -0.030 | 0.003 | 26.612 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | SER | 0 | -0.056 | -0.054 | 23.930 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | TYR | 0 | -0.047 | -0.070 | 25.732 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | GLY | 0 | 0.033 | 0.022 | 24.668 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | PRO | 0 | -0.027 | -0.008 | 22.504 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | PRO | 0 | 0.024 | -0.006 | 19.797 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | ILE | 0 | -0.014 | 0.009 | 15.468 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | GLU | -1 | -0.826 | -0.903 | 14.031 | -16.840 | -16.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | ASP | -1 | -0.891 | -0.936 | 9.687 | -22.824 | -22.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | PRO | 0 | -0.038 | -0.006 | 8.351 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | GLN | 0 | -0.035 | -0.038 | 6.788 | -2.189 | -2.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | PRO | 0 | 0.017 | 0.007 | 6.108 | -1.643 | -1.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | ALA | 0 | -0.028 | 0.002 | 6.217 | -0.927 | -0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | PHE | 0 | 0.024 | -0.012 | 8.091 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | ILE | 0 | -0.005 | 0.007 | 11.760 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | PHE | 0 | 0.021 | 0.017 | 13.702 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | TYR | 0 | 0.022 | 0.004 | 17.891 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | THR | 0 | -0.014 | -0.004 | 21.304 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | SER | 0 | 0.035 | 0.017 | 23.539 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | GLY | 0 | 0.027 | 0.013 | 26.261 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | THR | 0 | 0.035 | 0.007 | 28.014 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | THR | 0 | -0.010 | -0.008 | 30.989 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | GLY | 0 | -0.023 | 0.001 | 30.599 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | LEU | 0 | -0.003 | -0.003 | 27.799 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | PRO | 0 | -0.019 | -0.005 | 24.789 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | LYS | 1 | 0.916 | 0.974 | 21.960 | 11.882 | 11.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | ALA | 0 | 0.019 | 0.012 | 18.690 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | ALA | 0 | -0.015 | -0.005 | 16.520 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | ILE | 0 | 0.025 | 0.005 | 11.223 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | ILE | 0 | 0.002 | 0.001 | 9.596 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | PRO | 0 | 0.022 | 0.022 | 6.458 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | ALA | 0 | -0.024 | -0.013 | 5.200 | 1.830 | 1.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | SER | 0 | 0.025 | 0.013 | 5.869 | 3.856 | 3.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | ARG | 1 | 0.781 | 0.867 | 8.329 | 24.081 | 24.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | VAL | 0 | -0.001 | 0.009 | 9.351 | 2.016 | 2.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | LEU | 0 | 0.011 | -0.010 | 7.531 | 2.043 | 2.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | PHE | 0 | 0.026 | 0.024 | 11.161 | 1.485 | 1.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | MET | 0 | 0.000 | 0.012 | 13.901 | 1.508 | 1.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | SER | 0 | -0.095 | -0.051 | 14.070 | 0.716 | 0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | THR | 0 | -0.031 | -0.052 | 13.544 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | GLN | 0 | -0.002 | 0.030 | 15.557 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | VAL | 0 | -0.026 | -0.020 | 18.442 | 0.806 | 0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | GLY | 0 | 0.027 | 0.032 | 19.202 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | LEU | 0 | -0.027 | -0.005 | 17.600 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | ARG | 1 | 0.969 | 0.980 | 17.161 | 13.496 | 13.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | HIS | 0 | -0.028 | -0.021 | 15.173 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | GLY | 0 | 0.025 | 0.002 | 17.113 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | ARG | 1 | 0.892 | 0.936 | 20.283 | 13.773 | 13.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | HIS | 0 | -0.040 | 0.000 | 20.862 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | ASN | 0 | -0.079 | -0.038 | 19.361 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | VAL | 0 | 0.044 | 0.027 | 22.625 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | VAL | 0 | 0.010 | 0.005 | 20.448 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | LEU | 0 | 0.021 | 0.013 | 23.657 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | GLY | 0 | 0.009 | 0.006 | 23.289 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | LEU | 0 | -0.038 | -0.030 | 24.288 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | MET | 0 | -0.016 | 0.014 | 22.031 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | PRO | 0 | 0.006 | 0.002 | 23.109 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | LEU | 0 | 0.009 | -0.005 | 19.030 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | TYR | 0 | -0.018 | -0.005 | 19.131 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | HIS | 0 | -0.008 | -0.017 | 19.970 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | VAL | 0 | -0.008 | -0.009 | 15.053 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | VAL | 0 | 0.019 | 0.014 | 15.692 | -0.902 | -0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | GLY | 0 | 0.056 | 0.023 | 17.690 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | PHE | 0 | 0.009 | 0.009 | 11.931 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | PHE | 0 | -0.004 | -0.014 | 9.500 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | ALA | 0 | 0.035 | 0.006 | 13.347 | -0.620 | -0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | VAL | 0 | -0.006 | 0.003 | 15.705 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | LEU | 0 | 0.006 | 0.003 | 16.713 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | VAL | 0 | -0.035 | -0.023 | 10.576 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | ALA | 0 | 0.019 | 0.009 | 13.842 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | ALA | 0 | -0.008 | 0.004 | 14.760 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | LEU | 0 | -0.028 | -0.006 | 15.711 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | ALA | 0 | 0.018 | -0.008 | 11.513 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | LEU | 0 | -0.062 | -0.026 | 13.446 | -1.079 | -1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | ASP | -1 | -0.758 | -0.861 | 15.766 | -18.098 | -18.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | GLY | 0 | 0.022 | 0.022 | 18.210 | 0.910 | 0.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | THR | 0 | -0.025 | -0.037 | 20.728 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | TYR | 0 | -0.006 | 0.000 | 20.450 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | VAL | 0 | 0.031 | 0.010 | 22.547 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | VAL | 0 | -0.013 | -0.011 | 24.624 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | VAL | 0 | -0.025 | -0.011 | 26.515 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | GLU | -1 | -0.836 | -0.886 | 28.115 | -9.967 | -9.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | GLU | -1 | -0.847 | -0.908 | 30.234 | -8.209 | -8.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | PHE | 0 | -0.045 | -0.022 | 30.913 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | ARG | 1 | 0.876 | 0.928 | 32.758 | 8.179 | 8.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | PRO | 0 | -0.006 | 0.000 | 34.890 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | VAL | 0 | 0.052 | 0.016 | 35.960 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | ASP | -1 | -0.831 | -0.927 | 36.319 | -8.075 | -8.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | ALA | 0 | -0.025 | -0.009 | 32.002 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | LEU | 0 | 0.001 | 0.000 | 33.050 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | GLN | 0 | 0.011 | 0.006 | 35.323 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | LEU | 0 | 0.007 | 0.000 | 31.077 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | VAL | 0 | -0.043 | -0.022 | 30.456 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | GLN | 0 | -0.050 | -0.030 | 32.397 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | GLN | 0 | -0.043 | -0.012 | 34.741 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | GLU | -1 | -0.805 | -0.887 | 29.644 | -10.084 | -10.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | GLN | 0 | -0.054 | -0.028 | 30.273 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | VAL | 0 | -0.017 | 0.006 | 26.670 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | THR | 0 | 0.061 | 0.040 | 24.412 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | SER | 0 | -0.031 | -0.015 | 22.074 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | LEU | 0 | 0.017 | 0.009 | 24.708 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | PHE | 0 | -0.016 | -0.013 | 18.491 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | ALA | 0 | -0.022 | -0.023 | 23.704 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | THR | 0 | 0.079 | 0.019 | 25.838 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | PRO | 0 | 0.021 | -0.007 | 27.649 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | THR | 0 | 0.010 | -0.005 | 30.845 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | HIS | 0 | -0.026 | 0.001 | 27.043 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | LEU | 0 | 0.017 | 0.005 | 28.552 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | ASP | -1 | -0.724 | -0.836 | 32.390 | -7.832 | -7.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | ALA | 0 | -0.067 | -0.035 | 34.839 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | LEU | 0 | -0.020 | -0.017 | 31.145 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | ALA | 0 | 0.035 | 0.025 | 35.406 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | ALA | 0 | 0.022 | 0.017 | 37.309 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | ALA | 0 | -0.023 | -0.014 | 38.149 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | ALA | 0 | 0.006 | -0.005 | 37.761 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | ALA | 0 | -0.005 | -0.007 | 39.851 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | HIS | 0 | -0.091 | -0.055 | 42.917 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | ALA | 0 | -0.031 | -0.001 | 42.127 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | GLY | 0 | 0.023 | 0.024 | 44.082 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | SER | 0 | -0.010 | -0.022 | 44.702 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | SER | 0 | -0.028 | -0.011 | 45.654 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | LEU | 0 | 0.005 | 0.033 | 38.934 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | LYS | 1 | 0.879 | 0.938 | 39.676 | 7.574 | 7.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | LEU | 0 | 0.051 | 0.014 | 34.708 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | ASP | -1 | -0.826 | -0.919 | 34.028 | -8.579 | -8.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | SER | 0 | -0.019 | 0.003 | 30.617 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | LEU | 0 | -0.054 | -0.007 | 28.266 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | ARG | 1 | 0.788 | 0.871 | 26.823 | 10.440 | 10.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | HIS | 0 | 0.017 | 0.015 | 23.245 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | VAL | 0 | 0.012 | 0.004 | 26.263 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | THR | 0 | -0.010 | -0.003 | 21.533 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | PHE | 0 | 0.047 | 0.005 | 24.970 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | ALA | 0 | 0.023 | 0.022 | 22.136 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | GLY | 0 | -0.006 | -0.012 | 23.655 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | ALA | 0 | 0.019 | 0.001 | 24.747 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | THR | 0 | 0.008 | 0.016 | 27.900 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | MET | 0 | -0.019 | 0.011 | 29.811 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | PRO | 0 | 0.024 | 0.005 | 31.375 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | ASP | -1 | -0.798 | -0.911 | 35.242 | -8.574 | -8.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | ALA | 0 | 0.041 | 0.029 | 37.008 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | VAL | 0 | -0.016 | 0.001 | 33.784 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | LEU | 0 | -0.006 | -0.004 | 32.001 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | GLU | -1 | -0.922 | -0.950 | 34.961 | -7.432 | -7.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | THR | 0 | -0.031 | -0.027 | 37.335 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | VAL | 0 | -0.018 | -0.026 | 31.640 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | HIS | 0 | -0.030 | -0.034 | 32.757 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | GLN | 0 | -0.058 | -0.015 | 36.208 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | HIS | 0 | -0.016 | -0.010 | 38.207 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | LEU | 0 | -0.015 | -0.001 | 32.623 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | PRO | 0 | 0.005 | 0.018 | 32.788 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | GLY | 0 | 0.013 | -0.005 | 30.232 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | GLU | -1 | -0.873 | -0.915 | 25.710 | -11.373 | -11.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | LYS | 1 | 0.801 | 0.903 | 28.083 | 9.197 | 9.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | VAL | 0 | -0.006 | -0.018 | 22.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | ASN | 0 | 0.008 | 0.006 | 25.302 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 303 | ILE | 0 | -0.024 | -0.031 | 19.526 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 304 | TYR | 0 | 0.011 | -0.021 | 21.522 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 305 | GLY | 0 | 0.055 | 0.000 | 19.030 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 306 | THR | 0 | -0.026 | 0.010 | 18.304 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 307 | THR | 0 | 0.011 | 0.002 | 17.279 | -0.801 | -0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 308 | GLU | -1 | -0.765 | -0.861 | 15.654 | -15.004 | -15.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 309 | ALA | 0 | 0.040 | 0.012 | 14.488 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 310 | MET | 0 | -0.052 | 0.004 | 13.113 | -1.112 | -1.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 311 | ASN | 0 | -0.035 | -0.018 | 15.060 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 312 | SER | 0 | -0.017 | -0.006 | 16.073 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 313 | LEU | 0 | 0.028 | 0.012 | 18.696 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 314 | TYR | 0 | -0.029 | -0.018 | 20.959 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 315 | MET | 0 | 0.032 | 0.022 | 23.016 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 316 | ARG | 1 | 0.864 | 0.927 | 23.447 | 11.965 | 11.965 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 317 | GLN | 0 | 0.041 | 0.018 | 27.059 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 318 | PRO | 0 | -0.027 | 0.002 | 29.051 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 319 | LYS | 1 | 0.869 | 0.906 | 31.460 | 9.009 | 9.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 320 | THR | 0 | 0.015 | 0.009 | 33.535 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 321 | GLY | 0 | -0.004 | -0.006 | 31.383 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 322 | THR | 0 | 0.018 | 0.005 | 30.423 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 323 | GLU | -1 | -0.798 | -0.831 | 30.631 | -9.364 | -9.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 324 | MET | 0 | -0.074 | -0.029 | 25.169 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 325 | ALA | 0 | 0.073 | 0.037 | 25.086 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 326 | PRO | 0 | 0.039 | 0.020 | 20.554 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 327 | GLY | 0 | 0.025 | 0.010 | 18.450 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 328 | PHE | 0 | 0.019 | -0.003 | 10.716 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 329 | PHE | 0 | -0.039 | -0.044 | 8.298 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 330 | SER | 0 | -0.049 | -0.004 | 13.078 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 331 | GLU | -1 | -0.903 | -0.942 | 16.546 | -14.867 | -14.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 332 | VAL | 0 | -0.042 | -0.031 | 18.938 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 333 | ARG | 1 | 0.861 | 0.912 | 21.973 | 12.618 | 12.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 334 | ILE | 0 | 0.017 | 0.024 | 25.240 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 335 | VAL | 0 | 0.010 | 0.009 | 27.397 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 336 | ARG | 1 | 0.890 | 0.936 | 30.028 | 8.818 | 8.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 337 | ILE | 0 | 0.018 | 0.003 | 32.079 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 338 | GLY | 0 | -0.024 | -0.017 | 32.097 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 339 | GLY | 0 | -0.014 | 0.000 | 32.056 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 340 | GLY | 0 | 0.027 | 0.003 | 28.822 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 341 | VAL | 0 | 0.032 | 0.006 | 23.383 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 342 | ASP | -1 | -0.845 | -0.902 | 26.334 | -11.665 | -11.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 343 | GLU | -1 | -0.862 | -0.882 | 28.528 | -8.724 | -8.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 344 | ILE | 0 | -0.034 | -0.030 | 28.252 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 345 | VAL | 0 | -0.010 | 0.006 | 30.930 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 346 | ALA | 0 | -0.005 | -0.004 | 33.578 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 347 | ASN | 0 | -0.070 | -0.054 | 36.101 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 348 | GLY | 0 | 0.045 | 0.030 | 35.253 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 349 | GLU | -1 | -0.933 | -0.957 | 36.425 | -8.159 | -8.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 350 | GLU | -1 | -0.946 | -0.978 | 34.775 | -8.453 | -8.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 351 | GLY | 0 | 0.014 | -0.011 | 32.121 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 352 | GLU | -1 | -0.848 | -0.914 | 27.162 | -10.892 | -10.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 353 | LEU | 0 | -0.005 | 0.015 | 23.839 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 354 | ILE | 0 | -0.037 | 0.008 | 23.009 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 355 | VAL | 0 | 0.021 | -0.004 | 17.923 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 356 | ALA | 0 | 0.052 | 0.034 | 16.441 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 357 | ALA | 0 | -0.051 | -0.032 | 14.541 | -0.752 | -0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 358 | SER | 0 | 0.003 | 0.009 | 11.025 | -0.972 | -0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 359 | ASP | -1 | -0.870 | -0.959 | 6.036 | -38.165 | -38.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 360 | SER | 0 | -0.057 | -0.026 | 7.712 | -1.352 | -1.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 361 | ALA | 0 | 0.008 | 0.014 | 9.716 | 1.287 | 1.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 362 | PHE | 0 | -0.035 | -0.028 | 10.878 | -1.322 | -1.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 363 | VAL | 0 | -0.028 | -0.026 | 9.963 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 364 | GLY | 0 | 0.042 | 0.024 | 12.985 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 365 | TYR | 0 | -0.089 | -0.097 | 16.208 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 366 | LEU | 0 | 0.008 | -0.002 | 16.328 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 367 | ASN | 0 | -0.025 | -0.016 | 18.538 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 368 | GLN | 0 | -0.007 | 0.004 | 21.234 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 369 | PRO | 0 | 0.049 | 0.021 | 22.000 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 370 | GLN | 0 | -0.007 | -0.004 | 23.041 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 371 | ALA | 0 | 0.060 | 0.027 | 24.394 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 372 | THR | 0 | -0.017 | -0.011 | 18.884 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 373 | ALA | 0 | 0.014 | 0.015 | 21.846 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 374 | GLU | -1 | -0.910 | -0.945 | 23.847 | -10.033 | -10.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 375 | LYS | 1 | 0.769 | 0.879 | 21.618 | 12.085 | 12.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 376 | LEU | 0 | -0.034 | -0.020 | 16.324 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 377 | GLN | 0 | 0.001 | -0.005 | 20.394 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 378 | ASP | -1 | -0.873 | -0.938 | 21.475 | -12.424 | -12.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 379 | GLY | 0 | -0.003 | 0.004 | 17.428 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 380 | TRP | 0 | -0.011 | -0.007 | 17.454 | -0.799 | -0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 381 | TYR | 0 | 0.005 | -0.009 | 17.853 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 382 | ARG | 1 | 0.778 | 0.877 | 19.664 | 11.111 | 11.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 383 | THR | 0 | 0.003 | -0.022 | 21.984 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 384 | SER | 0 | -0.037 | -0.019 | 23.965 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 385 | ASP | -1 | -0.794 | -0.858 | 25.684 | -10.921 | -10.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 386 | VAL | 0 | -0.015 | -0.011 | 28.515 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 387 | ALA | 0 | -0.007 | -0.012 | 28.942 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 388 | VAL | 0 | 0.031 | 0.022 | 31.010 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 389 | TRP | 0 | 0.021 | 0.012 | 26.162 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 390 | THR | 0 | -0.036 | -0.033 | 32.695 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 391 | PRO | 0 | 0.004 | -0.007 | 34.558 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 392 | GLU | -1 | -0.882 | -0.944 | 33.773 | -8.603 | -8.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 393 | GLY | 0 | -0.006 | 0.009 | 31.476 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 394 | THR | 0 | -0.084 | -0.043 | 28.964 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 395 | VAL | 0 | 0.020 | 0.011 | 26.290 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 396 | ARG | 1 | 0.845 | 0.907 | 29.221 | 8.879 | 8.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 397 | ILE | 0 | -0.009 | -0.010 | 26.532 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 398 | LEU | 0 | -0.010 | -0.013 | 30.578 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 399 | GLY | 0 | 0.008 | 0.003 | 32.254 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 400 | ARG | 1 | 0.744 | 0.865 | 26.219 | 10.208 | 10.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 401 | VAL | 0 | 0.023 | 0.009 | 30.451 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 402 | ASP | -1 | -0.812 | -0.874 | 29.883 | -9.679 | -9.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 403 | ASP | -1 | -0.890 | -0.956 | 33.142 | -7.959 | -7.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 404 | MET | 0 | -0.102 | -0.035 | 28.130 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 405 | ILE | 0 | -0.007 | 0.007 | 32.326 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 406 | ILE | 0 | 0.009 | -0.002 | 27.889 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 407 | SER | 0 | 0.004 | 0.011 | 31.228 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 408 | GLY | 0 | -0.056 | -0.042 | 31.589 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 409 | GLY | 0 | -0.032 | -0.012 | 27.571 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 410 | GLU | -1 | -0.879 | -0.929 | 26.324 | -11.405 | -11.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 411 | ASN | 0 | -0.017 | -0.017 | 25.449 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 412 | ILE | 0 | -0.010 | -0.007 | 28.375 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 413 | HIS | 0 | 0.098 | 0.061 | 31.650 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 414 | PRO | 0 | 0.007 | 0.005 | 33.364 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 415 | SER | 0 | 0.031 | -0.006 | 34.672 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 416 | GLU | -1 | -0.867 | -0.930 | 32.165 | -9.197 | -9.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 417 | ILE | 0 | 0.017 | 0.010 | 36.071 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 418 | GLU | -1 | -0.774 | -0.856 | 39.279 | -7.317 | -7.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 419 | ARG | 1 | 0.900 | 0.955 | 33.479 | 8.570 | 8.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 420 | VAL | 0 | 0.033 | 0.038 | 39.329 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 421 | LEU | 0 | 0.012 | -0.008 | 42.012 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 422 | GLY | 0 | 0.001 | 0.006 | 44.339 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 423 | THR | 0 | -0.082 | -0.048 | 44.444 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 424 | ALA | 0 | -0.006 | 0.013 | 46.965 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 425 | PRO | 0 | -0.035 | -0.035 | 48.748 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 426 | GLY | 0 | 0.045 | 0.025 | 52.556 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 427 | VAL | 0 | -0.063 | -0.023 | 48.692 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 428 | THR | 0 | -0.046 | -0.022 | 52.009 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 429 | GLU | -1 | -0.865 | -0.908 | 49.481 | -6.078 | -6.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 430 | VAL | 0 | -0.014 | -0.010 | 44.446 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 431 | VAL | 0 | -0.040 | -0.008 | 42.871 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 432 | VAL | 0 | -0.043 | -0.024 | 39.375 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 433 | ILE | 0 | 0.004 | -0.002 | 39.723 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 434 | GLY | 0 | 0.029 | 0.007 | 37.483 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 435 | LEU | 0 | 0.009 | 0.013 | 38.523 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 436 | ALA | 0 | 0.032 | 0.014 | 38.625 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 437 | ASP | -1 | -0.831 | -0.924 | 38.197 | -7.524 | -7.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 438 | GLN | 0 | -0.026 | -0.017 | 37.433 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 439 | ARG | 1 | 0.868 | 0.937 | 36.074 | 7.812 | 7.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 440 | TRP | 0 | -0.029 | -0.035 | 34.036 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 441 | GLY | 0 | 0.074 | 0.054 | 33.514 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 442 | GLN | 0 | -0.009 | -0.009 | 34.086 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 443 | SER | 0 | -0.001 | -0.002 | 36.138 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 444 | VAL | 0 | 0.019 | 0.011 | 36.381 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 445 | THR | 0 | -0.004 | -0.001 | 39.009 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 446 | ALA | 0 | 0.001 | 0.000 | 42.611 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 447 | CYS | 0 | -0.041 | -0.003 | 44.710 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 448 | VAL | 0 | 0.021 | -0.006 | 47.630 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 449 | VAL | 0 | 0.023 | 0.022 | 49.834 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 450 | PRO | 0 | 0.040 | 0.012 | 53.108 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 451 | ARG | 1 | 0.870 | 0.928 | 54.085 | 5.539 | 5.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 452 | LEU | 0 | 0.011 | 0.003 | 57.486 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 453 | GLY | 0 | 0.000 | 0.002 | 60.827 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 454 | GLU | -1 | -0.865 | -0.907 | 58.084 | -5.292 | -5.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 455 | THR | 0 | -0.025 | -0.023 | 58.379 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 456 | LEU | 0 | 0.026 | 0.012 | 51.896 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 457 | SER | 0 | 0.023 | 0.004 | 53.680 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 458 | ALA | 0 | 0.044 | 0.017 | 49.651 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 459 | ASP | -1 | -0.851 | -0.922 | 49.223 | -6.051 | -6.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 460 | ALA | 0 | -0.030 | -0.004 | 50.040 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 461 | LEU | 0 | 0.036 | 0.018 | 47.531 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 462 | ASP | -1 | -0.730 | -0.827 | 44.770 | -7.002 | -7.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 463 | THR | 0 | -0.018 | -0.033 | 45.063 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 464 | PHE | 0 | -0.010 | 0.014 | 44.942 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 465 | CYS | 0 | -0.052 | -0.031 | 41.591 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 466 | ARG | 1 | 0.815 | 0.900 | 41.230 | 6.549 | 6.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 467 | SER | 0 | -0.079 | -0.048 | 41.786 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 468 | SER | 0 | -0.030 | -0.005 | 40.587 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 469 | GLU | -1 | -0.888 | -0.967 | 36.135 | -7.751 | -7.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 470 | LEU | 0 | -0.021 | -0.002 | 35.513 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 471 | ALA | 0 | 0.030 | 0.015 | 32.756 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 472 | ASP | -1 | -0.791 | -0.900 | 34.820 | -7.715 | -7.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 473 | PHE | 0 | -0.070 | -0.044 | 29.965 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 474 | LYS | 1 | 0.831 | 0.915 | 30.206 | 9.449 | 9.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 475 | ARG | 1 | 0.808 | 0.899 | 35.629 | 7.449 | 7.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 476 | PRO | 0 | -0.029 | -0.020 | 39.431 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 477 | LYS | 1 | 0.913 | 0.977 | 37.264 | 8.050 | 8.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 478 | ARG | 1 | 0.855 | 0.938 | 42.471 | 6.453 | 6.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 479 | TYR | 0 | 0.079 | 0.025 | 45.066 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 480 | PHE | 0 | 0.027 | 0.008 | 47.234 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 481 | ILE | 0 | -0.009 | 0.006 | 50.315 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 482 | LEU | 0 | -0.030 | -0.015 | 50.532 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 483 | ASP | -1 | -0.811 | -0.908 | 54.448 | -5.422 | -5.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 484 | GLN | 0 | -0.074 | -0.043 | 54.661 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 485 | LEU | 0 | 0.003 | 0.000 | 47.828 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 486 | PRO | 0 | 0.018 | 0.027 | 48.789 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 487 | LYS | 1 | 0.848 | 0.888 | 49.282 | 5.828 | 5.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 488 | ASN | 0 | 0.073 | 0.040 | 47.238 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 489 | ALA | 0 | 0.031 | 0.004 | 50.739 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 490 | LEU | 0 | 0.001 | 0.011 | 48.036 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 491 | ASN | 0 | -0.005 | 0.006 | 49.655 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 492 | LYS | 1 | 0.849 | 0.912 | 44.658 | 6.429 | 6.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 493 | VAL | 0 | 0.060 | 0.027 | 45.600 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 494 | LEU | 0 | -0.007 | 0.007 | 44.799 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 495 | ARG | 1 | 0.829 | 0.881 | 39.927 | 7.585 | 7.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 496 | ARG | 1 | 0.868 | 0.910 | 35.735 | 8.225 | 8.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 497 | GLN | 0 | 0.017 | 0.011 | 42.643 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 498 | LEU | 0 | -0.014 | -0.021 | 45.324 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 499 | VAL | 0 | -0.001 | -0.010 | 41.101 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 500 | GLN | 0 | 0.011 | 0.003 | 43.378 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 501 | GLN | 0 | -0.054 | -0.012 | 47.063 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 502 | VAL | 0 | -0.066 | -0.048 | 46.664 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 503 | SER | -1 | -0.923 | -0.940 | 45.407 | -6.465 | -6.465 | 0.000 | 0.000 | 0.000 | 0.000 |