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: LR579
Calculation Name: 2DKF-A-Xray549
Preferred Name:
Target Type:
Ligand Name: zinc ion
Ligand 3-letter code: ZN
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2DKF
Chain ID: A
UniProt ID: Q5SLP1
Base Structure: X-ray
Registration Date: 2025-10-11
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 431 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7712255.087795 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7549592.808451 |
| FMO2-HF: Total energy | -162662.279344 |
| FMO2-MP2: Total energy | -163145.298246 |
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. |
| -211.481 | -198.152 | 30.167 | -16.631 | -26.866 | -0.183 |
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 | ILE | 0 | 0.040 | 0.032 | 3.866 | 2.565 | 4.243 | -0.017 | -0.792 | -0.869 | 0.000 |
| 19 | A | 19 | LEU | 0 | 0.014 | 0.009 | 2.352 | -4.030 | -3.160 | 1.111 | -0.465 | -1.516 | 0.000 |
| 20 | A | 20 | LEU | 0 | -0.035 | -0.015 | 4.629 | 3.981 | 4.158 | -0.001 | -0.027 | -0.149 | 0.000 |
| 21 | A | 21 | ALA | 0 | 0.038 | -0.001 | 2.219 | -19.554 | -18.521 | 5.331 | -2.647 | -3.716 | -0.020 |
| 22 | A | 22 | GLY | 0 | 0.000 | 0.003 | 3.437 | 9.219 | 9.354 | 0.022 | 0.057 | -0.215 | -0.001 |
| 132 | A | 132 | LEU | 0 | 0.023 | 0.014 | 3.873 | -2.380 | -1.759 | 0.081 | -0.132 | -0.570 | 0.000 |
| 150 | A | 150 | ALA | 0 | 0.001 | -0.011 | 3.953 | 1.411 | 1.690 | 0.004 | -0.074 | -0.208 | 0.000 |
| 151 | A | 151 | GLN | 0 | -0.020 | -0.010 | 2.580 | -6.358 | -4.396 | 0.882 | -1.219 | -1.624 | -0.017 |
| 152 | A | 152 | GLY | 0 | 0.076 | 0.022 | 3.125 | 5.300 | 5.561 | 2.189 | -0.664 | -1.786 | -0.001 |
| 153 | A | 153 | GLU | -1 | -0.849 | -0.930 | 1.792 | -122.646 | -124.733 | 16.479 | -6.490 | -7.903 | -0.097 |
| 154 | A | 154 | GLY | 0 | -0.015 | -0.005 | 4.500 | -2.626 | -2.570 | -0.001 | -0.010 | -0.045 | 0.000 |
| 155 | A | 155 | ARG | 1 | 0.876 | 0.950 | 2.478 | 45.280 | 46.114 | 0.493 | -0.235 | -1.092 | 0.000 |
| 156 | A | 156 | THR | 0 | 0.012 | -0.009 | 3.045 | -0.353 | 0.713 | 0.422 | -0.384 | -1.105 | -0.004 |
| 157 | A | 157 | LEU | 0 | -0.011 | 0.014 | 2.475 | -0.365 | 0.501 | 1.285 | -0.457 | -1.695 | -0.004 |
| 158 | A | 158 | VAL | 0 | 0.017 | 0.004 | 3.825 | 2.873 | 2.963 | 0.004 | 0.041 | -0.136 | 0.000 |
| 431 | A | 431 | VAL | -1 | -0.838 | -0.924 | 2.562 | -65.220 | -59.732 | 1.883 | -3.133 | -4.237 | -0.039 |
| 4 | A | 4 | VAL | 0 | 0.002 | -0.006 | 6.143 | 1.916 | 1.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | PRO | 0 | 0.002 | 0.011 | 9.716 | 1.198 | 1.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | PHE | 0 | -0.002 | -0.001 | 12.041 | 0.631 | 0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLY | 0 | 0.059 | 0.022 | 15.569 | 0.968 | 0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | ALA | 0 | 0.004 | 0.030 | 17.369 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ALA | 0 | 0.008 | -0.005 | 17.200 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ARG | 1 | 0.827 | 0.913 | 18.588 | 14.975 | 14.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLU | -1 | -0.756 | -0.846 | 21.213 | -12.236 | -12.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | VAL | 0 | -0.011 | -0.017 | 21.476 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | THR | 0 | -0.044 | -0.004 | 22.300 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | GLY | 0 | 0.095 | 0.028 | 21.257 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | SER | 0 | -0.072 | -0.031 | 16.885 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | ALA | 0 | 0.032 | 0.026 | 15.178 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | HIS | 0 | 0.002 | 0.003 | 10.549 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | LEU | 0 | 0.001 | 0.015 | 9.335 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | GLY | 0 | -0.048 | -0.026 | 5.670 | 4.583 | 4.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ARG | 1 | 0.868 | 0.952 | 7.164 | 26.862 | 26.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ARG | 1 | 0.902 | 0.947 | 7.017 | 19.240 | 19.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | VAL | 0 | 0.004 | 0.007 | 7.326 | 2.451 | 2.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | LEU | 0 | 0.017 | 0.012 | 9.092 | -1.643 | -1.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LEU | 0 | -0.025 | -0.009 | 7.713 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ASP | -1 | -0.735 | -0.810 | 11.833 | -16.625 | -16.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | CYS | 0 | -0.021 | -0.014 | 15.148 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | GLY | 0 | 0.004 | 0.018 | 17.978 | 0.797 | 0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | MET | 0 | -0.050 | 0.014 | 20.727 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | PHE | 0 | 0.024 | 0.004 | 20.553 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLN | 0 | 0.026 | 0.005 | 25.050 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | GLY | 0 | -0.009 | 0.003 | 28.492 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | LYS | 1 | 0.961 | 0.964 | 29.829 | 10.065 | 10.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | GLU | -1 | -0.871 | -0.910 | 26.657 | -10.889 | -10.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | GLU | -1 | -0.849 | -0.920 | 27.666 | -10.324 | -10.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ALA | 0 | 0.028 | 0.027 | 29.643 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | ARG | 1 | 0.695 | 0.790 | 22.875 | 12.203 | 12.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ASN | 0 | -0.003 | -0.006 | 24.777 | -1.007 | -1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | HIS | 0 | 0.013 | -0.009 | 26.454 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | ALA | 0 | -0.028 | -0.003 | 25.480 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | PRO | 0 | 0.014 | 0.008 | 22.721 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | PHE | 0 | 0.033 | 0.008 | 17.866 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | GLY | 0 | -0.036 | -0.016 | 17.533 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | PHE | 0 | -0.064 | -0.048 | 14.317 | -1.300 | -1.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | ASP | -1 | -0.805 | -0.902 | 16.232 | -14.335 | -14.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | PRO | 0 | -0.004 | -0.006 | 16.513 | -1.018 | -1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | LYS | 1 | 0.944 | 0.962 | 18.226 | 12.937 | 12.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | GLU | -1 | -0.992 | -0.978 | 14.604 | -17.236 | -17.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | VAL | 0 | -0.037 | -0.022 | 12.926 | -1.827 | -1.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ASP | -1 | -0.822 | -0.917 | 11.522 | -21.667 | -21.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | ALA | 0 | -0.034 | -0.037 | 12.202 | 1.050 | 1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | VAL | 0 | 0.004 | 0.016 | 12.847 | -1.117 | -1.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | LEU | 0 | -0.036 | -0.008 | 10.023 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | LEU | 0 | -0.004 | -0.007 | 13.865 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | THR | 0 | -0.052 | -0.049 | 13.926 | 0.586 | 0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | HIS | 0 | -0.008 | -0.024 | 16.801 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ALA | 0 | 0.011 | 0.012 | 20.542 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | HIS | 0 | -0.016 | -0.003 | 22.985 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | LEU | 0 | 0.065 | 0.028 | 24.314 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ASP | -1 | -0.767 | -0.883 | 22.133 | -13.087 | -13.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | HIS | 1 | 0.783 | 0.877 | 17.424 | 14.785 | 14.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | VAL | 0 | 0.067 | 0.011 | 19.296 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | GLY | 0 | -0.011 | -0.005 | 21.943 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | ARG | 1 | 0.827 | 0.883 | 18.752 | 14.785 | 14.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | LEU | 0 | 0.008 | 0.009 | 19.561 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | PRO | 0 | 0.040 | 0.023 | 21.934 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | LYS | 1 | 0.807 | 0.925 | 23.248 | 12.027 | 12.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | LEU | 0 | 0.017 | 0.004 | 17.346 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | PHE | 0 | -0.014 | -0.004 | 21.366 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ARG | 1 | 0.834 | 0.920 | 24.025 | 9.920 | 9.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | GLU | -1 | -0.938 | -0.976 | 23.150 | -12.267 | -12.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | GLY | 0 | 0.002 | 0.000 | 23.583 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | TYR | 0 | -0.058 | -0.021 | 16.607 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ARG | 1 | 0.805 | 0.875 | 20.822 | 12.100 | 12.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | GLY | 0 | 0.033 | 0.032 | 18.330 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | PRO | 0 | -0.057 | -0.030 | 16.343 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | VAL | 0 | 0.046 | 0.022 | 17.396 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | TYR | 0 | 0.001 | 0.005 | 14.683 | 0.974 | 0.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ALA | 0 | 0.066 | 0.019 | 16.641 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | THR | 0 | 0.034 | 0.028 | 18.571 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ARG | 1 | 0.854 | 0.902 | 20.683 | 11.822 | 11.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ALA | 0 | -0.005 | 0.006 | 24.227 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | THR | 0 | 0.019 | 0.009 | 20.183 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | VAL | 0 | -0.016 | -0.010 | 22.633 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | LEU | 0 | -0.004 | -0.010 | 24.699 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | LEU | 0 | -0.036 | -0.024 | 25.796 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | MET | 0 | 0.002 | 0.003 | 21.580 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | GLU | -1 | -0.888 | -0.933 | 26.623 | -9.516 | -9.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ILE | 0 | -0.046 | -0.028 | 29.797 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | VAL | 0 | -0.063 | -0.030 | 27.031 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | LEU | 0 | 0.000 | 0.000 | 25.421 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | GLU | -1 | -0.868 | -0.931 | 29.672 | -8.712 | -8.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ASP | -1 | -0.931 | -0.963 | 33.265 | -8.133 | -8.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ALA | 0 | 0.007 | -0.006 | 30.478 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | 0.016 | 0.013 | 32.339 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | LYS | 1 | 0.871 | 0.942 | 33.674 | 7.804 | 7.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | VAL | 0 | -0.074 | -0.054 | 34.962 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | MET | 0 | -0.055 | 0.007 | 29.815 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | ASP | -1 | -0.883 | -0.933 | 35.301 | -7.587 | -7.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | GLU | -1 | -0.984 | -1.007 | 35.027 | -8.587 | -8.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | PRO | 0 | 0.003 | 0.020 | 33.448 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | PHE | 0 | -0.027 | -0.025 | 25.549 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | PHE | 0 | -0.045 | -0.043 | 27.824 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | GLY | 0 | 0.061 | 0.034 | 30.127 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | PRO | 0 | -0.002 | -0.017 | 31.623 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | GLU | -1 | -0.801 | -0.900 | 31.916 | -9.188 | -9.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | ASP | -1 | -0.779 | -0.885 | 27.782 | -10.394 | -10.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | VAL | 0 | -0.020 | -0.011 | 27.551 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | GLU | -1 | -0.925 | -0.961 | 28.720 | -9.042 | -9.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | GLU | -1 | -0.858 | -0.920 | 26.351 | -10.944 | -10.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ALA | 0 | 0.006 | 0.001 | 24.311 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | LEU | 0 | -0.002 | -0.012 | 24.565 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | GLY | 0 | -0.013 | 0.004 | 26.299 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | HIS | 1 | 0.772 | 0.886 | 22.037 | 11.847 | 11.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | LEU | 0 | -0.023 | 0.000 | 21.441 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ARG | 1 | 0.890 | 0.939 | 18.989 | 13.729 | 13.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | PRO | 0 | -0.036 | -0.035 | 20.028 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | LEU | 0 | -0.022 | -0.002 | 13.600 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | GLU | -1 | -0.761 | -0.860 | 18.266 | -11.909 | -11.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | TYR | 0 | -0.028 | -0.044 | 16.323 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | GLY | 0 | -0.014 | 0.005 | 14.998 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | GLU | -1 | -0.901 | -0.931 | 15.932 | -12.741 | -12.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | TRP | 0 | -0.023 | -0.017 | 8.039 | -1.060 | -1.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | LEU | 0 | 0.001 | 0.014 | 11.366 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | ARG | 1 | 0.910 | 0.943 | 10.507 | 18.480 | 18.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | LEU | 0 | 0.005 | 0.003 | 9.254 | 1.141 | 1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | GLY | 0 | -0.010 | 0.002 | 10.347 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | ALA | 0 | -0.011 | -0.008 | 7.139 | -1.878 | -1.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | SER | 0 | -0.028 | -0.020 | 6.108 | 3.898 | 3.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | LEU | 0 | -0.006 | -0.005 | 6.415 | -2.155 | -2.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | ALA | 0 | 0.031 | 0.021 | 8.399 | 1.684 | 1.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | PHE | 0 | -0.010 | 0.011 | 10.459 | -0.931 | -0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | GLY | 0 | 0.043 | 0.021 | 13.246 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | GLN | 0 | -0.001 | -0.003 | 14.527 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | ALA | 0 | 0.074 | 0.035 | 16.710 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | GLY | 0 | 0.064 | 0.026 | 18.413 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | HIS | 1 | 0.806 | 0.900 | 21.175 | 12.758 | 12.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | LEU | 0 | -0.023 | -0.034 | 22.909 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | PRO | 0 | 0.023 | 0.022 | 23.381 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | GLY | 0 | 0.015 | 0.011 | 21.899 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | SER | 0 | -0.032 | 0.007 | 19.656 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | ALA | 0 | 0.017 | 0.004 | 15.126 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | PHE | 0 | 0.041 | 0.049 | 10.971 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | VAL | 0 | -0.023 | -0.023 | 7.681 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | VAL | 0 | 0.016 | 0.018 | 6.605 | -1.498 | -1.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | TYR | 0 | -0.045 | -0.049 | 7.251 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | SER | 0 | -0.005 | -0.023 | 9.696 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | GLY | 0 | 0.051 | 0.035 | 13.168 | 0.851 | 0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | ASP | -1 | -0.820 | -0.904 | 15.298 | -13.751 | -13.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | LEU | 0 | 0.001 | -0.013 | 15.925 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | GLY | 0 | -0.023 | -0.015 | 19.766 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | ASN | 0 | -0.072 | -0.019 | 23.199 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | ARG | 1 | 0.833 | 0.877 | 23.921 | 10.752 | 10.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | GLU | -1 | -0.869 | -0.934 | 26.479 | -8.683 | -8.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | LYS | 1 | 0.739 | 0.864 | 28.652 | 9.874 | 9.874 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | ASP | -1 | -0.811 | -0.888 | 30.070 | -8.411 | -8.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | VAL | 0 | -0.019 | 0.012 | 30.544 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | LEU | 0 | 0.003 | 0.001 | 25.413 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | PRO | 0 | -0.005 | 0.005 | 23.504 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | ASP | -1 | -0.754 | -0.870 | 23.484 | -10.901 | -10.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | PRO | 0 | -0.072 | -0.024 | 19.746 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | SER | 0 | -0.072 | -0.025 | 16.425 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | LEU | 0 | 0.022 | 0.017 | 16.670 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | PRO | 0 | 0.035 | 0.035 | 11.318 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | PRO | 0 | -0.061 | -0.035 | 8.876 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | LEU | 0 | 0.008 | 0.002 | 10.180 | -0.827 | -0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | ALA | 0 | -0.037 | -0.021 | 6.783 | -1.529 | -1.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | ASP | -1 | -0.822 | -0.914 | 5.203 | -36.493 | -36.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | LEU | 0 | -0.042 | -0.022 | 5.530 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | VAL | 0 | 0.043 | 0.033 | 6.808 | -0.875 | -0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | LEU | 0 | -0.046 | -0.021 | 8.506 | 0.677 | 0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | ALA | 0 | 0.041 | 0.006 | 10.308 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | GLU | -1 | -0.757 | -0.831 | 13.836 | -13.237 | -13.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | GLY | 0 | 0.049 | 0.018 | 17.208 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | THR | 0 | -0.061 | -0.060 | 20.290 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | TYR | 0 | -0.063 | -0.036 | 23.286 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | GLY | 0 | 0.049 | 0.029 | 23.467 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | ASP | -1 | -0.808 | -0.917 | 24.177 | -10.375 | -10.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | ARG | 1 | 0.865 | 0.941 | 27.663 | 9.642 | 9.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | PRO | 0 | 0.056 | 0.059 | 28.243 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | HIS | 0 | -0.006 | 0.006 | 26.843 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | ARG | 1 | 0.798 | 0.881 | 31.496 | 7.531 | 7.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | PRO | 0 | 0.074 | 0.033 | 34.067 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | TYR | 0 | -0.028 | -0.011 | 32.938 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | ARG | 1 | 0.985 | 0.970 | 34.982 | 8.303 | 8.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | GLU | -1 | -0.909 | -0.941 | 37.960 | -7.290 | -7.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | THR | 0 | -0.037 | -0.024 | 36.436 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | VAL | 0 | 0.022 | 0.005 | 37.409 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | ARG | 1 | 0.910 | 0.964 | 40.098 | 7.097 | 7.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | GLU | -1 | -0.791 | -0.898 | 42.796 | -6.788 | -6.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | PHE | 0 | 0.009 | -0.005 | 41.324 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | LEU | 0 | 0.013 | 0.004 | 43.370 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | GLU | -1 | -0.942 | -0.960 | 45.979 | -6.168 | -6.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | ILE | 0 | -0.064 | -0.031 | 44.489 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | LEU | 0 | -0.016 | 0.007 | 44.442 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | GLU | -1 | -0.845 | -0.908 | 48.645 | -5.538 | -5.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | LYS | 1 | 0.956 | 0.980 | 51.570 | 5.789 | 5.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | THR | 0 | -0.068 | -0.056 | 50.476 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | LEU | 0 | -0.018 | -0.003 | 49.455 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | SER | 0 | 0.020 | -0.010 | 53.651 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | GLN | 0 | -0.099 | -0.032 | 55.974 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | GLY | 0 | -0.018 | -0.009 | 57.071 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | GLY | 0 | -0.012 | 0.001 | 55.110 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | LYS | 1 | 0.881 | 0.920 | 51.098 | 5.607 | 5.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | VAL | 0 | 0.024 | 0.004 | 45.699 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | LEU | 0 | -0.046 | -0.018 | 46.147 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | ILE | 0 | 0.027 | 0.007 | 39.984 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | PRO | 0 | -0.007 | 0.008 | 39.112 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | THR | 0 | -0.036 | -0.022 | 36.550 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | PHE | 0 | 0.022 | -0.007 | 31.926 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | ALA | 0 | 0.005 | -0.016 | 34.001 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | VAL | 0 | 0.062 | 0.039 | 27.682 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | GLU | -1 | -0.790 | -0.899 | 28.389 | -9.399 | -9.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | ARG | 1 | 0.826 | 0.913 | 29.817 | 9.476 | 9.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | ALA | 0 | 0.016 | 0.000 | 33.057 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | GLN | 0 | 0.030 | 0.000 | 33.381 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | GLU | -1 | -0.801 | -0.873 | 31.942 | -8.868 | -8.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | ILE | 0 | -0.022 | -0.012 | 34.761 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | LEU | 0 | -0.012 | -0.014 | 38.127 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | TYR | 0 | -0.021 | -0.049 | 36.153 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | VAL | 0 | -0.036 | -0.023 | 37.161 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | LEU | 0 | -0.009 | -0.002 | 39.814 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | TYR | 0 | -0.050 | -0.007 | 41.064 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | THR | 0 | 0.008 | 0.005 | 39.635 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | HIS | 0 | 0.012 | -0.007 | 40.144 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | GLY | 0 | 0.033 | 0.017 | 45.105 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | HIS | 0 | -0.050 | -0.027 | 46.871 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | ARG | 1 | 0.898 | 0.950 | 47.715 | 6.285 | 6.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | LEU | 0 | 0.008 | 0.018 | 46.392 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | PRO | 0 | 0.002 | 0.015 | 50.862 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | ARG | 1 | 0.939 | 0.953 | 52.549 | 5.309 | 5.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | ALA | 0 | 0.029 | 0.013 | 51.274 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | PRO | 0 | -0.034 | 0.003 | 50.953 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | ILE | 0 | 0.016 | 0.003 | 44.429 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | TYR | 0 | 0.057 | 0.005 | 46.507 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | LEU | 0 | 0.042 | 0.026 | 39.162 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | ASP | -1 | -0.720 | -0.809 | 43.271 | -6.575 | -6.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | SER | 0 | -0.011 | -0.028 | 37.931 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | PRO | 0 | 0.057 | 0.035 | 40.089 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | MET | 0 | -0.035 | 0.004 | 31.894 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | ALA | 0 | 0.018 | 0.015 | 35.728 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | GLY | 0 | 0.047 | 0.026 | 36.859 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | ARG | 1 | 0.856 | 0.933 | 35.858 | 7.952 | 7.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | VAL | 0 | 0.012 | 0.014 | 31.613 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | LEU | 0 | -0.020 | -0.011 | 34.005 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | SER | 0 | -0.071 | -0.062 | 36.380 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | LEU | 0 | -0.021 | 0.003 | 29.908 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | TYR | 0 | 0.041 | 0.003 | 30.444 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | PRO | 0 | 0.004 | 0.005 | 32.887 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | ARG | 1 | 0.905 | 0.964 | 32.248 | 8.685 | 8.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | LEU | 0 | -0.045 | -0.018 | 27.965 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | VAL | 0 | 0.039 | 0.024 | 29.258 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | ARG | 1 | 0.943 | 0.964 | 26.381 | 10.096 | 10.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | TYR | 0 | -0.103 | -0.079 | 22.692 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | PHE | 0 | -0.028 | -0.011 | 26.116 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | SER | 0 | 0.002 | -0.017 | 28.234 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | GLU | -1 | -0.868 | -0.952 | 28.756 | -9.096 | -9.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | GLU | -1 | -0.892 | -0.898 | 31.543 | -7.683 | -7.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | VAL | 0 | -0.005 | 0.000 | 32.222 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | GLN | 0 | -0.029 | -0.028 | 28.450 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | ALA | 0 | 0.021 | 0.021 | 33.776 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | HIS | 0 | -0.016 | -0.013 | 36.822 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | PHE | 0 | 0.007 | -0.006 | 34.795 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | LEU | 0 | -0.029 | 0.006 | 37.053 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | GLN | 0 | -0.021 | -0.013 | 38.817 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | GLY | 0 | 0.000 | 0.006 | 41.432 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | LYS | 1 | 0.845 | 0.913 | 41.358 | 6.677 | 6.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | ASN | 0 | 0.046 | 0.024 | 38.506 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | PRO | 0 | -0.004 | 0.008 | 36.802 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | PHE | 0 | 0.002 | -0.007 | 32.800 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | ARG | 1 | 0.937 | 0.961 | 38.563 | 7.075 | 7.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | PRO | 0 | 0.010 | 0.019 | 41.762 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | ALA | 0 | -0.011 | -0.019 | 44.549 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | GLY | 0 | 0.041 | 0.028 | 48.386 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | LEU | 0 | -0.053 | -0.019 | 42.198 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | GLU | -1 | -0.943 | -0.957 | 46.406 | -5.985 | -5.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | VAL | 0 | -0.047 | -0.026 | 42.605 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | VAL | 0 | -0.019 | -0.005 | 44.987 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | GLU | -1 | -0.830 | -0.918 | 43.856 | -7.063 | -7.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | HIS | 0 | 0.040 | 0.017 | 45.947 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | THR | 0 | 0.025 | -0.012 | 47.732 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | GLU | -1 | -0.902 | -0.943 | 49.887 | -5.580 | -5.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | ALA | 0 | 0.013 | 0.013 | 50.801 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | SER | 0 | -0.037 | -0.047 | 47.613 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | LYS | 1 | 0.985 | 0.974 | 50.100 | 5.978 | 5.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | ALA | 0 | -0.005 | 0.017 | 53.102 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | LEU | 0 | 0.021 | 0.020 | 49.073 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | ASN | 0 | -0.021 | 0.000 | 51.693 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | ARG | 1 | 0.888 | 0.928 | 54.169 | 5.449 | 5.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 303 | ALA | 0 | 0.007 | 0.026 | 55.763 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 304 | PRO | 0 | 0.012 | 0.002 | 56.793 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 305 | GLY | 0 | 0.011 | 0.001 | 56.922 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 306 | PRO | 0 | -0.003 | 0.019 | 54.360 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 307 | MET | 0 | -0.032 | -0.012 | 50.412 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 308 | VAL | 0 | 0.046 | 0.027 | 45.199 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 309 | VAL | 0 | -0.028 | -0.018 | 45.569 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 310 | LEU | 0 | 0.016 | 0.028 | 39.477 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 311 | ALA | 0 | -0.012 | -0.011 | 41.820 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 312 | GLY | 0 | 0.031 | 0.022 | 38.337 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 313 | SER | 0 | -0.009 | -0.008 | 37.224 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 314 | GLY | 0 | 0.027 | 0.015 | 35.537 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 315 | MET | 0 | -0.017 | -0.007 | 31.436 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 316 | LEU | 0 | 0.010 | 0.002 | 36.622 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 317 | ALA | 0 | -0.009 | -0.010 | 38.952 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 318 | GLY | 0 | 0.093 | 0.042 | 39.526 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 319 | GLY | 0 | 0.016 | 0.015 | 40.407 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 320 | ARG | 1 | 0.785 | 0.850 | 41.879 | 6.896 | 6.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 321 | ILE | 0 | 0.002 | 0.012 | 41.416 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 322 | LEU | 0 | 0.023 | 0.021 | 43.460 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 323 | HIS | 0 | -0.014 | -0.010 | 46.228 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 324 | HIS | 1 | 0.775 | 0.859 | 46.268 | 6.515 | 6.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 325 | LEU | 0 | 0.031 | 0.025 | 44.891 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 326 | LYS | 1 | 0.878 | 0.949 | 49.026 | 5.809 | 5.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 327 | HIS | 0 | -0.064 | -0.042 | 51.938 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 328 | GLY | 0 | 0.051 | 0.030 | 52.751 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 329 | LEU | 0 | 0.041 | 0.024 | 48.679 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 330 | SER | 0 | 0.009 | 0.014 | 52.338 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 331 | ASP | -1 | -0.832 | -0.923 | 55.477 | -5.253 | -5.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 332 | PRO | 0 | 0.009 | -0.015 | 55.284 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 333 | ARG | 1 | 0.849 | 0.932 | 55.441 | 5.150 | 5.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 334 | ASN | 0 | -0.036 | -0.004 | 51.789 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 335 | ALA | 0 | -0.019 | -0.012 | 48.344 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 336 | LEU | 0 | -0.010 | 0.011 | 43.417 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 337 | VAL | 0 | -0.009 | -0.017 | 41.143 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 338 | PHE | 0 | 0.053 | 0.020 | 38.691 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 339 | VAL | 0 | 0.015 | 0.016 | 36.228 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 340 | GLY | 0 | 0.032 | 0.005 | 33.697 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 341 | TYR | 0 | -0.058 | -0.037 | 30.963 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 342 | GLN | 0 | -0.031 | -0.020 | 33.867 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 343 | PRO | 0 | 0.026 | 0.021 | 33.326 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 344 | GLN | 0 | 0.071 | 0.008 | 35.011 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 345 | GLY | 0 | -0.011 | 0.003 | 36.661 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 346 | GLY | 0 | -0.002 | 0.015 | 38.566 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 347 | LEU | 0 | 0.064 | 0.010 | 39.431 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 348 | GLY | 0 | 0.001 | -0.002 | 40.426 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 349 | ALA | 0 | -0.005 | 0.002 | 38.924 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 350 | GLU | -1 | -0.889 | -0.951 | 41.013 | -6.669 | -6.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 351 | ILE | 0 | -0.029 | -0.022 | 44.051 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 352 | ILE | 0 | -0.044 | -0.030 | 41.013 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 353 | ALA | 0 | -0.029 | -0.007 | 44.404 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 354 | ARG | 1 | 0.773 | 0.896 | 46.339 | 6.199 | 6.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 355 | PRO | 0 | 0.057 | 0.048 | 48.552 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 356 | PRO | 0 | 0.005 | -0.014 | 51.578 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 357 | ALA | 0 | -0.046 | -0.030 | 53.825 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 358 | VAL | 0 | 0.033 | 0.022 | 47.735 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 359 | ARG | 1 | 0.858 | 0.929 | 49.019 | 6.086 | 6.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 360 | ILE | 0 | -0.021 | -0.016 | 47.457 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 361 | LEU | 0 | -0.034 | -0.025 | 47.644 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 362 | GLY | 0 | 0.003 | 0.007 | 50.083 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 363 | GLU | -1 | -0.843 | -0.906 | 52.222 | -5.468 | -5.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 364 | GLU | -1 | -0.837 | -0.907 | 53.011 | -6.005 | -6.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 365 | VAL | 0 | -0.020 | -0.007 | 51.380 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 366 | PRO | 0 | -0.016 | -0.023 | 53.553 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 367 | LEU | 0 | -0.004 | 0.014 | 49.103 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 368 | ARG | 1 | 0.881 | 0.916 | 53.221 | 5.360 | 5.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 369 | ALA | 0 | -0.013 | 0.020 | 51.303 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 370 | SER | 0 | 0.012 | 0.017 | 50.538 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 371 | VAL | 0 | 0.018 | 0.003 | 45.084 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 372 | HIS | 1 | 0.873 | 0.938 | 43.957 | 6.552 | 6.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 373 | THR | 0 | 0.017 | 0.006 | 38.070 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 374 | LEU | 0 | -0.028 | -0.001 | 38.477 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 375 | GLY | 0 | 0.036 | 0.005 | 34.392 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 376 | GLY | 0 | 0.066 | 0.036 | 32.957 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 377 | PHE | 0 | -0.013 | -0.021 | 32.521 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 378 | SER | 0 | -0.071 | -0.027 | 27.731 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 379 | GLY | 0 | 0.033 | 0.001 | 27.266 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 380 | HIS | 0 | -0.099 | -0.050 | 21.955 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 381 | ALA | 0 | 0.078 | 0.054 | 21.900 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 382 | GLY | 0 | -0.021 | -0.027 | 23.956 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 383 | GLN | 0 | -0.001 | -0.012 | 24.228 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 384 | ASP | -1 | -0.902 | -0.957 | 23.974 | -10.847 | -10.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 385 | GLU | -1 | -0.698 | -0.851 | 23.555 | -11.197 | -11.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 386 | LEU | 0 | -0.015 | -0.009 | 19.099 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 387 | LEU | 0 | -0.026 | -0.013 | 19.425 | -0.710 | -0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 388 | ASP | -1 | -0.896 | -0.945 | 20.753 | -12.087 | -12.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 389 | TRP | 0 | -0.058 | -0.050 | 12.427 | -0.829 | -0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 390 | LEU | 0 | 0.002 | -0.010 | 14.953 | -0.855 | -0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 391 | GLN | 0 | -0.009 | 0.008 | 16.680 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 392 | GLY | 0 | -0.030 | -0.016 | 17.021 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 393 | GLU | -1 | -0.791 | -0.891 | 11.449 | -22.444 | -22.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 394 | PRO | 0 | -0.039 | -0.002 | 11.188 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 395 | ARG | 1 | 0.812 | 0.895 | 6.949 | 33.067 | 33.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 396 | VAL | 0 | 0.060 | 0.033 | 10.678 | -1.197 | -1.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 397 | VAL | 0 | -0.052 | -0.027 | 10.125 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 398 | LEU | 0 | 0.015 | 0.003 | 12.862 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 399 | VAL | 0 | -0.012 | -0.016 | 14.256 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 400 | HIS | 1 | 0.820 | 0.902 | 16.753 | 14.401 | 14.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 401 | GLY | 0 | 0.015 | -0.012 | 19.406 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 402 | GLU | -1 | -0.911 | -0.960 | 22.627 | -10.776 | -10.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 403 | GLU | -1 | -0.827 | -0.911 | 23.701 | -12.835 | -12.835 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 404 | GLU | -1 | -0.863 | -0.941 | 24.521 | -11.168 | -11.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 405 | LYS | 1 | 0.800 | 0.894 | 25.278 | 10.407 | 10.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 406 | LEU | 0 | -0.003 | 0.020 | 19.388 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 407 | LEU | 0 | -0.001 | -0.005 | 21.851 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 408 | ALA | 0 | -0.069 | -0.018 | 24.118 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 409 | LEU | 0 | 0.055 | 0.033 | 19.329 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 410 | GLY | 0 | 0.039 | 0.009 | 20.219 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 411 | LYS | 1 | 0.935 | 0.967 | 21.175 | 10.337 | 10.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 412 | LEU | 0 | -0.021 | -0.014 | 23.970 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 413 | LEU | 0 | 0.006 | 0.015 | 17.183 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 414 | ALA | 0 | 0.010 | 0.009 | 20.753 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 415 | LEU | 0 | -0.079 | -0.048 | 21.878 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 416 | ARG | 1 | 0.774 | 0.880 | 19.494 | 14.295 | 14.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 417 | GLY | 0 | -0.010 | 0.000 | 21.438 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 418 | GLN | 0 | -0.040 | -0.023 | 16.167 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 419 | GLU | -1 | -0.932 | -0.972 | 13.862 | -22.316 | -22.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 420 | VAL | 0 | -0.011 | 0.004 | 14.931 | -0.808 | -0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 421 | SER | 0 | -0.039 | -0.010 | 13.865 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 422 | LEU | 0 | 0.012 | 0.004 | 16.095 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 423 | ALA | 0 | 0.018 | 0.005 | 14.082 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 424 | ARG | 1 | 0.841 | 0.894 | 15.182 | 17.455 | 17.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 425 | PHE | 0 | 0.042 | 0.017 | 15.174 | -1.257 | -1.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 426 | GLY | 0 | -0.007 | 0.003 | 14.524 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 427 | GLU | -1 | -0.864 | -0.922 | 13.530 | -19.359 | -19.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 428 | GLY | 0 | -0.057 | -0.026 | 9.692 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 429 | VAL | 0 | 0.002 | 0.014 | 8.062 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 430 | PRO | 0 | -0.050 | -0.030 | 5.504 | -5.306 | -5.306 | 0.000 | 0.000 | 0.000 | 0.000 |