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: Z7QLN
Calculation Name: 2F9Q-A-Xray547
Preferred Name: Cytochrome P450 2D6
Target Type: SINGLE PROTEIN
Ligand Name: protoporphyrin ix containing fe
Ligand 3-letter code: HEM
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2F9Q
Chain ID: A
ChEMBL ID: CHEMBL289
UniProt ID: P10635
Base Structure: X-ray
Registration Date: 2025-10-04
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 | 464 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8964087.177737 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8782371.095053 |
| FMO2-HF: Total energy | -181716.082684 |
| FMO2-MP2: Total energy | -182248.686687 |
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:34:PRO)
Summations of interaction energy for
fragment #1(A:34:PRO)
| 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. |
| -62.572 | -51.043 | 4.5 | -6.692 | -9.337 | -0.053 |
Interaction energy analysis for fragmet #1(A:34:PRO)
| 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 | 36 | GLY | 0 | 0.063 | 0.052 | 3.534 | -7.519 | -5.882 | -0.004 | -1.001 | -0.632 | -0.003 |
| 35 | A | 68 | VAL | 0 | -0.026 | 0.001 | 4.306 | 0.582 | 0.739 | -0.001 | -0.018 | -0.138 | 0.000 |
| 37 | A | 70 | SER | 0 | -0.016 | -0.017 | 2.242 | 2.474 | 4.272 | 0.768 | -1.008 | -1.558 | -0.006 |
| 38 | A | 71 | LEU | 0 | -0.018 | -0.017 | 4.673 | 3.913 | 3.970 | -0.001 | -0.019 | -0.038 | 0.000 |
| 40 | A | 73 | LEU | 0 | 0.002 | 0.000 | 3.188 | 0.235 | 0.850 | 0.021 | -0.205 | -0.431 | -0.001 |
| 44 | A | 77 | PRO | 0 | -0.039 | -0.003 | 4.608 | 0.295 | 0.371 | -0.001 | -0.007 | -0.068 | 0.000 |
| 46 | A | 79 | VAL | 0 | -0.025 | -0.031 | 3.524 | -3.767 | -3.497 | 0.006 | -0.074 | -0.202 | 0.000 |
| 354 | A | 387 | PHE | 0 | -0.099 | -0.073 | 2.194 | -15.160 | -12.477 | 2.369 | -2.391 | -2.660 | -0.021 |
| 355 | A | 388 | ARG | 1 | 0.961 | 0.978 | 2.758 | 53.957 | 55.087 | 0.615 | -0.365 | -1.380 | -0.003 |
| 356 | A | 389 | ILE | 0 | -0.017 | -0.014 | 2.581 | -20.220 | -17.220 | 0.728 | -1.575 | -2.154 | -0.019 |
| 357 | A | 390 | PRO | 0 | 0.039 | 0.021 | 3.831 | 4.922 | 5.028 | 0.000 | -0.029 | -0.076 | 0.000 |
| 4 | A | 37 | PRO | 0 | -0.063 | -0.024 | 6.335 | 0.708 | 0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 38 | LEU | 0 | -0.011 | -0.014 | 7.743 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 39 | PRO | 0 | -0.056 | -0.015 | 10.592 | 1.573 | 1.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 40 | LEU | 0 | 0.066 | 0.024 | 13.823 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 41 | PRO | 0 | -0.001 | -0.011 | 17.188 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 42 | GLY | 0 | 0.027 | 0.018 | 19.060 | 0.833 | 0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 43 | LEU | 0 | 0.004 | 0.009 | 16.233 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 44 | GLY | 0 | 0.021 | -0.010 | 14.918 | -1.045 | -1.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 45 | ASN | 0 | -0.054 | -0.039 | 14.548 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 46 | LEU | 0 | -0.011 | 0.006 | 10.484 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 47 | LEU | 0 | 0.003 | 0.021 | 14.305 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 48 | HIS | 0 | 0.006 | 0.005 | 16.996 | 0.859 | 0.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 49 | VAL | 0 | 0.027 | 0.034 | 18.914 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 50 | ASP | -1 | -0.760 | -0.893 | 14.307 | -19.404 | -19.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 51 | PHE | 0 | -0.057 | -0.023 | 17.441 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 52 | GLN | 0 | -0.069 | -0.031 | 19.254 | 1.095 | 1.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 53 | ASN | 0 | -0.040 | -0.041 | 21.077 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 54 | THR | 0 | 0.061 | 0.046 | 15.571 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 55 | PRO | 0 | 0.030 | 0.038 | 17.612 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 56 | TYR | 0 | 0.030 | 0.000 | 17.936 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 57 | CYS | 0 | -0.084 | -0.048 | 16.404 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 58 | PHE | 0 | 0.020 | -0.010 | 12.784 | -1.004 | -1.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 59 | ASP | -1 | -0.824 | -0.889 | 13.940 | -17.959 | -17.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 60 | GLN | 0 | -0.023 | -0.012 | 16.448 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 61 | LEU | 0 | -0.032 | -0.019 | 11.181 | -0.836 | -0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 62 | ARG | 1 | 0.829 | 0.908 | 11.590 | 17.443 | 17.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 63 | ARG | 1 | 0.835 | 0.909 | 12.301 | 15.350 | 15.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 64 | ARG | 1 | 0.903 | 0.965 | 11.877 | 24.105 | 24.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 65 | PHE | 0 | -0.050 | -0.041 | 7.462 | -1.128 | -1.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 66 | GLY | 0 | 0.049 | 0.046 | 7.672 | -3.433 | -3.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 67 | ASP | -1 | -0.824 | -0.921 | 9.612 | -22.925 | -22.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 69 | PHE | 0 | -0.019 | -0.010 | 4.829 | -6.087 | -6.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 72 | GLN | 0 | -0.003 | -0.030 | 7.737 | -1.507 | -1.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 74 | ALA | 0 | -0.040 | -0.014 | 6.661 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 75 | TRP | 0 | -0.034 | -0.005 | 9.591 | 2.395 | 2.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 76 | THR | 0 | 0.035 | 0.008 | 9.151 | 0.735 | 0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 78 | VAL | 0 | 0.041 | 0.024 | 6.600 | 2.041 | 2.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 80 | VAL | 0 | -0.014 | 0.008 | 6.090 | 4.110 | 4.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 81 | LEU | 0 | -0.018 | -0.015 | 7.731 | -2.897 | -2.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 82 | ASN | 0 | -0.015 | -0.022 | 9.873 | 3.702 | 3.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 83 | GLY | 0 | 0.086 | 0.051 | 12.457 | 1.338 | 1.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 84 | LEU | 0 | 0.037 | 0.012 | 14.309 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 85 | ALA | 0 | -0.035 | -0.014 | 13.807 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 86 | ALA | 0 | 0.058 | 0.026 | 9.819 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 87 | VAL | 0 | 0.028 | 0.016 | 11.482 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 88 | ARG | 1 | 0.866 | 0.912 | 13.792 | 15.998 | 15.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 89 | GLU | -1 | -0.856 | -0.922 | 10.648 | -25.324 | -25.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 90 | ALA | 0 | 0.029 | 0.010 | 10.201 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 91 | LEU | 0 | -0.022 | 0.002 | 11.848 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 92 | VAL | 0 | -0.043 | -0.026 | 15.454 | 1.168 | 1.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 93 | THR | 0 | -0.026 | -0.007 | 14.284 | 0.764 | 0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 94 | HIS | 0 | 0.044 | 0.027 | 11.507 | 0.807 | 0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 95 | GLY | 0 | 0.058 | 0.034 | 14.466 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 96 | GLU | -1 | -1.033 | -1.035 | 16.956 | -13.824 | -13.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 97 | ASP | -1 | -0.804 | -0.889 | 13.921 | -17.410 | -17.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 98 | THR | 0 | -0.017 | -0.028 | 11.501 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 99 | ALA | 0 | 0.031 | 0.024 | 14.145 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 100 | ASP | -1 | -0.755 | -0.857 | 16.163 | -14.656 | -14.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 101 | ARG | 1 | 0.826 | 0.908 | 16.695 | 14.182 | 14.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 102 | PRO | 0 | 0.002 | 0.007 | 14.443 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 103 | PRO | 0 | -0.038 | -0.010 | 16.949 | 0.849 | 0.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 104 | VAL | 0 | 0.087 | 0.038 | 19.668 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 105 | PRO | 0 | 0.022 | 0.007 | 22.246 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 106 | ILE | 0 | 0.022 | 0.026 | 24.249 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 107 | THR | 0 | -0.015 | -0.011 | 24.829 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 108 | GLN | 0 | -0.011 | -0.004 | 27.404 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 109 | ILE | 0 | -0.041 | -0.025 | 28.859 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 110 | LEU | 0 | -0.040 | -0.025 | 30.304 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 111 | GLY | 0 | -0.019 | 0.001 | 32.211 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 112 | PHE | 0 | 0.013 | 0.010 | 27.940 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 113 | GLY | 0 | 0.044 | 0.014 | 29.795 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 114 | PRO | 0 | -0.042 | -0.020 | 29.895 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 115 | ARG | 1 | 0.855 | 0.917 | 30.073 | 8.288 | 8.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 116 | SER | 0 | 0.042 | 0.039 | 32.088 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 117 | GLN | 0 | -0.007 | -0.001 | 26.154 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 118 | GLY | 0 | 0.051 | 0.052 | 29.310 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 119 | VAL | 0 | -0.048 | -0.046 | 26.368 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 120 | PHE | 0 | -0.008 | -0.010 | 23.668 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 121 | LEU | 0 | 0.064 | 0.011 | 23.078 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 122 | ALA | 0 | -0.007 | 0.026 | 23.376 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 123 | ARG | 1 | 0.870 | 0.921 | 17.676 | 14.709 | 14.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 124 | TYR | 0 | -0.020 | -0.013 | 19.615 | 0.909 | 0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 125 | GLY | 0 | 0.009 | -0.008 | 21.743 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 126 | PRO | 0 | -0.026 | -0.023 | 24.654 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 127 | ALA | 0 | 0.071 | 0.032 | 28.355 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 128 | TRP | 0 | 0.054 | 0.040 | 23.106 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 129 | ARG | 1 | 0.882 | 0.940 | 23.492 | 12.121 | 12.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 130 | GLU | -1 | -0.896 | -0.944 | 27.853 | -8.842 | -8.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 131 | GLN | 0 | 0.079 | 0.035 | 30.318 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 132 | ARG | 1 | 0.783 | 0.897 | 24.161 | 11.977 | 11.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 133 | ARG | 1 | 0.966 | 0.972 | 29.378 | 9.880 | 9.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 134 | PHE | 0 | 0.043 | 0.046 | 31.627 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 135 | SER | 0 | 0.044 | 0.025 | 31.739 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 136 | VAL | 0 | -0.011 | -0.012 | 29.779 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 137 | SER | 0 | -0.049 | -0.030 | 33.076 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 138 | THR | 0 | -0.026 | -0.018 | 36.259 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 139 | LEU | 0 | 0.023 | 0.010 | 33.195 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 140 | ARG | 1 | 0.898 | 0.958 | 36.198 | 7.927 | 7.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 141 | ASN | 0 | -0.028 | -0.028 | 37.894 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 142 | LEU | 0 | 0.023 | 0.015 | 40.741 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 143 | GLY | 0 | 0.017 | 0.028 | 39.764 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 144 | LEU | 0 | -0.007 | -0.005 | 38.994 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 145 | GLY | 0 | 0.000 | -0.003 | 42.876 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 146 | LYS | 1 | 0.921 | 0.950 | 45.466 | 6.209 | 6.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 147 | LYS | 1 | 1.011 | 1.004 | 45.925 | 6.447 | 6.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 148 | SER | 0 | -0.009 | 0.022 | 44.671 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 149 | LEU | 0 | 0.031 | 0.004 | 38.731 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 150 | GLU | -1 | -0.815 | -0.910 | 42.902 | -6.923 | -6.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 151 | GLN | 0 | -0.041 | 0.001 | 44.389 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 152 | TRP | 0 | 0.042 | 0.012 | 42.799 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 153 | VAL | 0 | 0.032 | 0.017 | 40.881 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 154 | THR | 0 | -0.003 | -0.027 | 43.975 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 155 | GLU | -1 | -0.984 | -1.003 | 47.080 | -6.125 | -6.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 156 | GLU | -1 | -0.678 | -0.783 | 44.322 | -6.601 | -6.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 157 | ALA | 0 | 0.012 | -0.002 | 44.996 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 158 | ALA | 0 | 0.017 | 0.015 | 46.472 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 159 | CYS | 0 | -0.048 | -0.022 | 48.665 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 160 | LEU | 0 | 0.002 | 0.007 | 43.426 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 161 | CYS | 0 | -0.033 | -0.019 | 47.588 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 162 | ALA | 0 | 0.036 | 0.017 | 49.877 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 163 | ALA | 0 | -0.025 | -0.015 | 49.087 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 164 | PHE | 0 | -0.021 | -0.026 | 44.106 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 165 | ALA | 0 | 0.036 | 0.020 | 50.241 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 166 | ASN | 0 | -0.005 | -0.002 | 53.734 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 167 | HIS | 1 | 0.835 | 0.928 | 49.662 | 6.289 | 6.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 168 | SER | 0 | 0.003 | 0.003 | 53.931 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 169 | GLY | 0 | 0.024 | 0.024 | 53.893 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 170 | ARG | 1 | 0.944 | 0.965 | 53.591 | 5.636 | 5.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 171 | PRO | 0 | -0.020 | -0.011 | 49.496 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 172 | PHE | 0 | -0.028 | -0.007 | 46.414 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 173 | ARG | 1 | 1.003 | 1.003 | 39.524 | 7.522 | 7.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 174 | PRO | 0 | 0.019 | 0.018 | 41.073 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 175 | ASN | 0 | 0.009 | -0.006 | 37.535 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 176 | GLY | 0 | 0.093 | 0.052 | 40.429 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 177 | LEU | 0 | -0.051 | -0.023 | 42.520 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 178 | LEU | 0 | -0.002 | 0.004 | 38.791 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 179 | ASP | -1 | -0.827 | -0.894 | 37.418 | -8.267 | -8.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 180 | LYS | 1 | 0.828 | 0.929 | 39.539 | 6.695 | 6.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 181 | ALA | 0 | 0.029 | 0.018 | 42.464 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 182 | VAL | 0 | 0.019 | 0.011 | 36.023 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 183 | SER | 0 | -0.026 | -0.030 | 39.146 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 184 | ASN | 0 | -0.006 | -0.013 | 40.045 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 185 | VAL | 0 | -0.021 | 0.024 | 39.686 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 186 | ILE | 0 | 0.000 | -0.002 | 36.172 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 187 | ALA | 0 | 0.014 | 0.019 | 39.554 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 188 | SER | 0 | -0.016 | -0.012 | 42.829 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 189 | LEU | 0 | -0.042 | -0.012 | 37.450 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 190 | THR | 0 | -0.030 | -0.039 | 38.372 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 191 | CYS | 0 | -0.012 | 0.009 | 41.764 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 192 | GLY | 0 | 0.016 | 0.033 | 45.029 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 193 | ARG | 1 | 0.914 | 0.958 | 47.226 | 6.438 | 6.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 194 | ARG | 1 | 0.843 | 0.891 | 46.581 | 6.204 | 6.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 195 | PHE | 0 | -0.032 | -0.034 | 44.614 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 196 | GLU | -1 | -0.787 | -0.871 | 48.585 | -6.061 | -6.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 197 | TYR | 0 | -0.077 | -0.078 | 46.524 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 198 | ASP | -1 | -0.889 | -0.947 | 49.233 | -5.975 | -5.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 199 | ASP | -1 | -0.820 | -0.903 | 49.697 | -6.166 | -6.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 200 | PRO | 0 | 0.003 | -0.015 | 49.183 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 201 | ARG | 1 | 0.776 | 0.856 | 47.985 | 6.192 | 6.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 202 | PHE | 0 | 0.014 | 0.026 | 42.981 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 203 | LEU | 0 | -0.012 | -0.017 | 44.359 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 204 | ARG | 1 | 0.953 | 0.980 | 44.140 | 6.776 | 6.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 205 | LEU | 0 | 0.023 | 0.019 | 40.749 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 206 | LEU | 0 | -0.047 | -0.019 | 39.801 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 207 | ASP | -1 | -0.902 | -0.947 | 39.027 | -7.644 | -7.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 208 | LEU | 0 | -0.070 | -0.040 | 38.845 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 209 | ALA | 0 | 0.030 | 0.023 | 35.940 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 210 | GLN | 0 | -0.026 | -0.019 | 34.494 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 211 | GLU | -1 | -0.815 | -0.894 | 34.163 | -8.997 | -8.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 212 | GLY | 0 | 0.017 | 0.006 | 33.990 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 213 | LEU | 0 | 0.031 | 0.010 | 28.187 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 214 | LYS | 1 | 0.798 | 0.896 | 29.379 | 8.483 | 8.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 215 | GLU | -1 | -0.781 | -0.877 | 29.909 | -9.089 | -9.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 216 | GLU | -1 | -0.893 | -0.967 | 27.354 | -10.956 | -10.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 217 | SER | 0 | -0.071 | -0.051 | 25.481 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 218 | GLY | 0 | -0.017 | -0.003 | 24.677 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 219 | PHE | 0 | 0.037 | -0.008 | 23.550 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 220 | LEU | 0 | -0.007 | -0.008 | 21.136 | -0.710 | -0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 221 | ARG | 1 | 0.945 | 0.989 | 19.562 | 11.414 | 11.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 222 | GLU | -1 | -0.839 | -0.938 | 18.670 | -13.929 | -13.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 223 | VAL | 0 | -0.073 | -0.022 | 16.788 | -0.803 | -0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 224 | LEU | 0 | -0.034 | -0.023 | 14.115 | -1.136 | -1.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 225 | ASN | 0 | -0.063 | -0.039 | 13.408 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 226 | ALA | 0 | 0.020 | 0.033 | 14.484 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 227 | VAL | 0 | 0.010 | 0.004 | 16.970 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 228 | PRO | 0 | -0.029 | -0.021 | 17.382 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 229 | VAL | 0 | 0.029 | 0.009 | 20.179 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 230 | ASP | -1 | -0.909 | -0.932 | 23.464 | -11.521 | -11.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 231 | ARG | 1 | 0.933 | 0.963 | 25.044 | 11.064 | 11.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 232 | HIS | 0 | -0.064 | -0.038 | 26.740 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 233 | ILE | 0 | 0.059 | 0.031 | 28.237 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 234 | PRO | 0 | 0.052 | 0.014 | 30.009 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 235 | ALA | 0 | 0.034 | 0.040 | 33.207 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 236 | LEU | 0 | 0.006 | -0.011 | 35.266 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 237 | ALA | 0 | 0.019 | 0.009 | 31.476 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 238 | GLY | 0 | 0.020 | 0.006 | 33.487 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 239 | LYS | 1 | 0.842 | 0.900 | 35.581 | 8.311 | 8.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 240 | VAL | 0 | -0.004 | -0.001 | 30.612 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 241 | LEU | 0 | 0.022 | 0.034 | 29.532 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 242 | ARG | 1 | 0.927 | 0.960 | 33.789 | 7.823 | 7.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 243 | PHE | 0 | -0.015 | -0.012 | 36.660 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 244 | GLN | 0 | 0.083 | 0.038 | 31.207 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 245 | LYS | 1 | 0.842 | 0.929 | 35.233 | 8.598 | 8.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 246 | ALA | 0 | -0.021 | 0.001 | 37.323 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 247 | PHE | 0 | 0.023 | 0.014 | 34.733 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 248 | LEU | 0 | 0.001 | -0.006 | 34.207 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 249 | THR | 0 | -0.025 | -0.024 | 38.260 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 250 | GLN | 0 | -0.025 | -0.028 | 41.886 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 251 | LEU | 0 | -0.016 | 0.001 | 37.535 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 252 | ASP | -1 | -0.919 | -0.965 | 41.594 | -7.124 | -7.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 253 | GLU | -1 | -0.891 | -0.921 | 42.957 | -6.404 | -6.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 254 | LEU | 0 | -0.009 | -0.009 | 43.799 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 255 | LEU | 0 | -0.008 | -0.019 | 40.467 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 256 | THR | 0 | -0.041 | -0.014 | 45.096 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 257 | GLU | -1 | -0.845 | -0.921 | 47.697 | -6.128 | -6.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 258 | HIS | 0 | -0.065 | -0.037 | 45.167 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 259 | ARG | 1 | 0.855 | 0.901 | 44.741 | 6.883 | 6.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 260 | MET | 0 | -0.070 | -0.030 | 49.088 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 261 | THR | 0 | -0.054 | -0.013 | 51.191 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 262 | TRP | 0 | -0.014 | -0.007 | 48.199 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 263 | ASP | -1 | -0.802 | -0.896 | 51.066 | -5.630 | -5.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 264 | PRO | 0 | -0.035 | -0.017 | 50.925 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 265 | ALA | 0 | -0.046 | -0.020 | 51.977 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 266 | GLN | 0 | -0.082 | -0.044 | 52.772 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 267 | PRO | 0 | -0.061 | -0.032 | 49.309 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 268 | PRO | 0 | -0.013 | -0.008 | 45.355 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 269 | ARG | 1 | 0.847 | 0.941 | 46.814 | 6.414 | 6.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 270 | ASP | -1 | -0.807 | -0.910 | 43.859 | -6.984 | -6.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 271 | LEU | 0 | 0.014 | -0.004 | 36.280 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 272 | THR | 0 | -0.017 | -0.037 | 40.731 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 273 | GLU | -1 | -0.820 | -0.914 | 42.406 | -6.436 | -6.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 274 | ALA | 0 | -0.032 | -0.014 | 41.284 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 275 | PHE | 0 | -0.025 | -0.016 | 35.776 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 276 | LEU | 0 | -0.018 | -0.009 | 40.890 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 277 | ALA | 0 | 0.030 | 0.016 | 44.321 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 278 | GLU | -1 | -0.857 | -0.905 | 38.825 | -7.648 | -7.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 279 | MET | 0 | -0.061 | -0.032 | 41.264 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 280 | GLU | -1 | -0.942 | -0.964 | 42.759 | -6.386 | -6.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 281 | LYS | 1 | 0.771 | 0.869 | 41.509 | 7.476 | 7.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 282 | ALA | 0 | -0.017 | -0.008 | 40.041 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 283 | LYS | 1 | 0.961 | 0.995 | 41.991 | 6.414 | 6.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 284 | GLY | 0 | -0.019 | -0.008 | 44.352 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 285 | ASN | 0 | -0.027 | -0.019 | 36.944 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 286 | PRO | 0 | 0.024 | 0.028 | 38.785 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 287 | GLU | -1 | -0.989 | -1.009 | 33.311 | -9.297 | -9.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 288 | SER | 0 | -0.019 | -0.010 | 34.788 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 289 | SER | 0 | -0.041 | -0.034 | 32.300 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 290 | PHE | 0 | 0.013 | 0.014 | 34.651 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 291 | ASN | 0 | 0.032 | 0.009 | 36.064 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 292 | ASP | -1 | -0.777 | -0.883 | 39.110 | -7.279 | -7.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 293 | GLU | -1 | -0.862 | -0.934 | 36.991 | -8.348 | -8.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 294 | ASN | 0 | -0.044 | -0.033 | 32.118 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 295 | LEU | 0 | 0.022 | 0.033 | 35.394 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 296 | ARG | 1 | 0.910 | 0.947 | 36.624 | 8.045 | 8.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 297 | ILE | 0 | -0.051 | -0.015 | 31.492 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 298 | VAL | 0 | -0.014 | -0.010 | 32.309 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 299 | VAL | 0 | 0.037 | 0.014 | 33.697 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 300 | ALA | 0 | 0.041 | 0.023 | 33.716 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 301 | ASP | -1 | -0.799 | -0.881 | 28.715 | -10.678 | -10.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 302 | LEU | 0 | -0.037 | -0.019 | 31.175 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 303 | PHE | 0 | 0.018 | 0.003 | 33.282 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 304 | SER | 0 | -0.048 | -0.038 | 31.153 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 305 | ALA | 0 | 0.006 | 0.001 | 28.283 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 306 | GLY | 0 | 0.015 | 0.021 | 29.836 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 307 | MET | 0 | -0.005 | 0.002 | 32.594 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 308 | VAL | 0 | 0.038 | 0.014 | 29.830 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 309 | THR | 0 | -0.002 | -0.003 | 27.776 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 310 | THR | 0 | 0.011 | 0.007 | 30.607 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 311 | SER | 0 | -0.020 | -0.029 | 33.809 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 312 | THR | 0 | -0.016 | -0.027 | 30.819 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 313 | THR | 0 | -0.038 | -0.026 | 31.287 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 314 | LEU | 0 | 0.015 | 0.010 | 33.074 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 315 | ALA | 0 | -0.029 | -0.004 | 35.599 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 316 | TRP | 0 | 0.005 | 0.004 | 30.034 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 317 | GLY | 0 | 0.025 | 0.010 | 34.977 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 318 | LEU | 0 | 0.006 | -0.007 | 37.255 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 319 | LEU | 0 | -0.022 | 0.008 | 35.644 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 320 | LEU | 0 | -0.019 | -0.021 | 33.595 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 321 | MET | 0 | -0.007 | 0.017 | 38.241 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 322 | ILE | 0 | -0.028 | 0.000 | 41.658 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 323 | LEU | 0 | -0.068 | -0.024 | 37.685 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 324 | HIS | 0 | -0.048 | -0.012 | 37.174 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 325 | PRO | 0 | 0.058 | 0.025 | 42.258 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 326 | ASP | -1 | -0.926 | -0.975 | 42.983 | -7.189 | -7.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 327 | VAL | 0 | 0.038 | 0.009 | 39.765 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 328 | GLN | 0 | -0.030 | -0.024 | 43.048 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 329 | ARG | 1 | 0.978 | 0.993 | 45.020 | 6.473 | 6.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 330 | ARG | 1 | 0.918 | 0.973 | 43.090 | 7.294 | 7.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 331 | VAL | 0 | 0.009 | 0.004 | 41.824 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 332 | GLN | 0 | -0.058 | -0.031 | 45.054 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 333 | GLN | 0 | -0.014 | -0.011 | 48.506 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 334 | GLU | -1 | -0.738 | -0.832 | 43.897 | -7.203 | -7.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 335 | ILE | 0 | -0.010 | -0.009 | 45.537 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 336 | ASP | -1 | -0.824 | -0.880 | 48.851 | -5.930 | -5.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 337 | ASP | -1 | -0.928 | -0.969 | 50.988 | -5.916 | -5.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 338 | VAL | 0 | -0.075 | -0.021 | 47.813 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 339 | ILE | 0 | -0.052 | -0.034 | 46.830 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 340 | GLY | 0 | 0.000 | 0.014 | 51.383 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 341 | GLN | 0 | 0.013 | -0.011 | 53.580 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 342 | VAL | 0 | -0.038 | -0.023 | 56.009 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 343 | ARG | 1 | 0.768 | 0.864 | 49.757 | 6.209 | 6.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 344 | ARG | 1 | 0.945 | 0.967 | 50.200 | 5.998 | 5.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 345 | PRO | 0 | 0.019 | 0.017 | 46.472 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 346 | GLU | -1 | -0.903 | -0.927 | 46.791 | -6.269 | -6.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 347 | MET | 0 | -0.023 | -0.021 | 39.786 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 348 | GLY | 0 | -0.039 | -0.022 | 43.053 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 349 | ASP | -1 | -0.739 | -0.854 | 45.480 | -6.507 | -6.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 350 | GLN | 0 | 0.000 | 0.008 | 38.202 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 351 | ALA | 0 | -0.051 | -0.026 | 41.735 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 352 | HIS | 0 | -0.016 | -0.005 | 42.756 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 353 | MET | 0 | -0.037 | 0.005 | 43.306 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 354 | PRO | 0 | 0.062 | 0.028 | 40.457 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 355 | TYR | 0 | -0.008 | -0.018 | 39.512 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 356 | THR | 0 | -0.004 | -0.037 | 39.781 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 357 | THR | 0 | -0.024 | -0.013 | 35.953 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 358 | ALA | 0 | -0.016 | -0.004 | 35.389 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 359 | VAL | 0 | -0.006 | -0.006 | 34.952 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 360 | ILE | 0 | -0.006 | 0.007 | 34.398 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 361 | HIS | 0 | 0.009 | 0.000 | 30.528 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 362 | GLU | -1 | -0.677 | -0.800 | 30.642 | -10.456 | -10.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 363 | VAL | 0 | -0.025 | -0.006 | 31.555 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 364 | GLN | 0 | -0.036 | -0.021 | 28.694 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 365 | ARG | 1 | 0.727 | 0.836 | 26.256 | 10.700 | 10.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 366 | PHE | 0 | -0.052 | -0.027 | 26.981 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 367 | GLY | 0 | 0.023 | -0.003 | 28.610 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 368 | ASP | -1 | -0.861 | -0.914 | 23.122 | -13.439 | -13.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 369 | ILE | 0 | 0.029 | 0.018 | 24.838 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 370 | VAL | 0 | 0.021 | 0.015 | 21.888 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 371 | PRO | 0 | 0.027 | 0.022 | 20.312 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 372 | LEU | 0 | 0.003 | -0.008 | 15.295 | -0.889 | -0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 373 | GLY | 0 | 0.015 | 0.016 | 16.941 | -0.622 | -0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 374 | MET | 0 | -0.014 | 0.003 | 18.649 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 375 | THR | 0 | 0.012 | 0.006 | 14.516 | -0.993 | -0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 376 | HIS | 0 | 0.022 | -0.007 | 13.439 | 1.807 | 1.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 377 | MET | 0 | -0.022 | -0.007 | 12.347 | -0.931 | -0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 378 | THR | 0 | -0.002 | -0.006 | 8.912 | 1.642 | 1.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 379 | SER | 0 | -0.035 | -0.026 | 12.032 | 0.819 | 0.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 380 | ARG | 1 | 0.776 | 0.856 | 12.910 | 17.883 | 17.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 381 | ASP | -1 | -0.839 | -0.921 | 8.582 | -25.690 | -25.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 382 | ILE | 0 | -0.016 | 0.006 | 8.241 | 2.061 | 2.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 383 | GLU | -1 | -0.927 | -0.961 | 6.459 | -34.273 | -34.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 384 | VAL | 0 | 0.042 | 0.010 | 5.551 | 3.149 | 3.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 385 | GLN | 0 | -0.016 | -0.019 | 6.024 | -7.026 | -7.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 386 | GLY | 0 | 0.029 | 0.038 | 7.110 | -1.321 | -1.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 391 | LYS | 1 | 0.941 | 1.003 | 7.023 | 18.161 | 18.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 392 | GLY | 0 | -0.062 | -0.017 | 10.237 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 393 | THR | 0 | -0.008 | -0.012 | 5.975 | -1.898 | -1.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 394 | THR | 0 | -0.009 | -0.008 | 9.163 | 1.404 | 1.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 395 | LEU | 0 | -0.021 | -0.006 | 7.622 | -2.865 | -2.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 396 | ILE | 0 | 0.030 | 0.006 | 9.869 | 2.343 | 2.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 397 | THR | 0 | -0.018 | -0.010 | 11.296 | -1.345 | -1.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 398 | ASN | 0 | 0.009 | 0.002 | 13.284 | 2.395 | 2.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 399 | LEU | 0 | 0.030 | 0.028 | 15.045 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 400 | SER | 0 | -0.014 | -0.012 | 18.303 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 401 | SER | 0 | -0.088 | -0.064 | 15.566 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 402 | VAL | 0 | 0.007 | 0.012 | 16.872 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 403 | LEU | 0 | 0.003 | -0.004 | 19.269 | 0.687 | 0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 404 | LYS | 1 | 0.792 | 0.911 | 21.638 | 12.563 | 12.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 405 | ASP | -1 | -0.817 | -0.904 | 18.159 | -16.413 | -16.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 406 | GLU | -1 | -0.910 | -0.979 | 21.025 | -12.439 | -12.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 407 | ALA | 0 | -0.047 | -0.010 | 20.282 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 408 | VAL | 0 | -0.074 | -0.028 | 21.221 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 409 | TRP | 0 | -0.057 | -0.040 | 23.214 | 0.878 | 0.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 410 | GLU | -1 | -0.900 | -0.951 | 26.835 | -9.872 | -9.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 411 | LYS | 1 | 0.882 | 0.932 | 29.875 | 9.152 | 9.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 412 | PRO | 0 | 0.064 | 0.052 | 25.116 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 413 | PHE | 0 | 0.019 | 0.008 | 22.896 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 414 | ARG | 1 | 0.887 | 0.943 | 28.582 | 9.221 | 9.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 415 | PHE | 0 | 0.066 | 0.033 | 31.535 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 416 | HIS | 1 | 0.798 | 0.883 | 32.877 | 9.288 | 9.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 417 | PRO | 0 | 0.094 | 0.035 | 34.021 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 418 | GLU | -1 | -0.857 | -0.941 | 35.592 | -8.335 | -8.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 419 | HIS | 0 | -0.065 | -0.030 | 30.461 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 420 | PHE | 0 | -0.039 | -0.016 | 28.706 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 421 | LEU | 0 | -0.028 | -0.007 | 33.752 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 422 | ASP | -1 | -0.772 | -0.877 | 36.329 | -8.056 | -8.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 423 | ALA | 0 | -0.028 | -0.024 | 37.791 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 424 | GLN | 0 | -0.098 | -0.052 | 40.466 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 425 | GLY | 0 | -0.027 | 0.002 | 41.329 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 426 | HIS | 0 | 0.003 | 0.001 | 39.905 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 427 | PHE | 0 | 0.008 | -0.001 | 32.955 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 428 | VAL | 0 | -0.033 | -0.009 | 32.943 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 429 | LYS | 1 | 0.949 | 0.965 | 27.608 | 10.698 | 10.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 430 | PRO | 0 | 0.031 | 0.020 | 26.396 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 431 | GLU | -1 | -0.849 | -0.921 | 21.849 | -13.685 | -13.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 432 | ALA | 0 | -0.008 | 0.006 | 21.705 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 433 | PHE | 0 | -0.018 | -0.009 | 22.746 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 434 | LEU | 0 | 0.004 | 0.003 | 19.081 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 435 | PRO | 0 | 0.008 | 0.009 | 22.047 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 436 | PHE | 0 | 0.043 | 0.018 | 24.349 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 437 | SER | 0 | 0.013 | 0.005 | 18.691 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 438 | ALA | 0 | 0.026 | 0.005 | 18.490 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 439 | GLY | 0 | 0.049 | 0.026 | 19.027 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 440 | ARG | 1 | 0.894 | 0.946 | 19.850 | 13.860 | 13.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 441 | ARG | 1 | 0.771 | 0.865 | 19.063 | 14.512 | 14.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 442 | ALA | 0 | 0.023 | 0.042 | 21.175 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 443 | CYS | -1 | -0.744 | -0.799 | 22.754 | -10.706 | -10.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 444 | LEU | 0 | -0.066 | -0.047 | 25.833 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 445 | GLY | 0 | -0.020 | -0.055 | 28.935 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 446 | GLU | -1 | -0.849 | -0.915 | 27.817 | -10.437 | -10.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 447 | PRO | 0 | -0.048 | -0.037 | 30.604 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 448 | LEU | 0 | 0.024 | 0.024 | 33.948 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 449 | ALA | 0 | 0.056 | 0.027 | 31.933 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 450 | ARG | 1 | 0.793 | 0.873 | 30.442 | 9.784 | 9.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 451 | MET | 0 | -0.001 | 0.015 | 35.045 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 452 | GLU | -1 | -0.801 | -0.923 | 36.299 | -8.186 | -8.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 453 | LEU | 0 | -0.034 | -0.019 | 32.732 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 454 | PHE | 0 | 0.010 | 0.004 | 37.428 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 455 | LEU | 0 | 0.026 | 0.038 | 39.915 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 456 | PHE | 0 | -0.012 | 0.002 | 39.611 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 457 | PHE | 0 | -0.007 | -0.007 | 39.717 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 458 | THR | 0 | 0.018 | -0.015 | 41.975 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 459 | SER | 0 | 0.019 | -0.001 | 44.781 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 460 | LEU | 0 | -0.014 | -0.015 | 42.993 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 461 | LEU | 0 | -0.022 | -0.020 | 42.980 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 462 | GLN | 0 | -0.007 | -0.005 | 47.176 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 463 | HIS | 0 | -0.051 | -0.024 | 50.120 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 464 | PHE | 0 | -0.059 | -0.031 | 49.141 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 465 | SER | 0 | 0.039 | 0.029 | 49.458 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 466 | PHE | 0 | -0.036 | -0.028 | 45.939 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 467 | SER | 0 | 0.003 | -0.002 | 47.607 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 468 | VAL | 0 | 0.041 | 0.017 | 44.974 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 469 | PRO | 0 | 0.022 | 0.008 | 47.305 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 470 | THR | 0 | 0.009 | -0.006 | 50.365 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 471 | GLY | 0 | -0.002 | 0.016 | 52.657 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 472 | GLN | 0 | -0.087 | -0.057 | 47.333 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 473 | PRO | 0 | -0.001 | -0.004 | 45.377 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 474 | ARG | 1 | 0.871 | 0.933 | 40.981 | 7.401 | 7.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 475 | PRO | 0 | 0.025 | 0.014 | 40.081 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 476 | SER | 0 | 0.016 | 0.016 | 35.515 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 477 | HIS | 0 | 0.030 | -0.001 | 33.987 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 478 | HIS | 0 | -0.008 | -0.001 | 30.246 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 479 | GLY | 0 | 0.052 | 0.026 | 30.347 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 480 | VAL | 0 | -0.049 | -0.028 | 29.615 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 481 | PHE | 0 | 0.002 | -0.010 | 20.205 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 482 | ALA | 0 | 0.020 | 0.018 | 25.104 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 483 | PHE | 0 | -0.028 | -0.031 | 17.870 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 484 | LEU | 0 | 0.010 | 0.009 | 23.092 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 485 | VAL | 0 | -0.038 | -0.007 | 24.877 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 486 | SER | 0 | 0.024 | 0.012 | 27.562 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 487 | PRO | 0 | 0.023 | 0.014 | 31.371 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 488 | SER | 0 | -0.021 | -0.013 | 33.922 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 489 | PRO | 0 | -0.071 | -0.050 | 35.553 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 490 | TYR | 0 | -0.033 | -0.014 | 38.092 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 491 | GLU | -1 | -0.894 | -0.953 | 41.598 | -6.588 | -6.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 492 | LEU | 0 | -0.043 | -0.021 | 43.614 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 493 | CYS | 0 | -0.032 | -0.008 | 46.651 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 494 | ALA | 0 | 0.012 | 0.005 | 48.800 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 495 | VAL | 0 | -0.016 | -0.017 | 50.497 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 496 | PRO | 0 | 0.012 | -0.004 | 53.110 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 497 | ARG | 0 | -0.167 | -0.078 | 51.412 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |