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: 465KN
Calculation Name: 5JLC-A-Xray547
Preferred Name:
Target Type:
Ligand Name: protoporphyrin ix containing fe | 2-[(2r)-butan-2-yl]-4-{4-[4-(4-{[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3h-1,2,4-triazol-3-one | pentaethylene glycol | triethylene glycol | chloride ion
Ligand 3-letter code: HEM | 1YN | 1PE | PGE | CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5JLC
Chain ID: A
UniProt ID: P50859
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 | 515 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -10900909.339562 |
|---|---|
| FMO2-HF: Nuclear repulsion | 10692196.056118 |
| FMO2-HF: Total energy | -208713.283445 |
| FMO2-MP2: Total energy | -209319.103828 |
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:20:LEU)
Summations of interaction energy for
fragment #1(A:20:LEU)
| 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. |
| 76.392 | 80.408 | 0.38 | -1.435 | -2.962 | -0.004 |
Interaction energy analysis for fragmet #1(A:20:LEU)
| 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 | 22 | TYR | 0 | 0.081 | 0.032 | 3.394 | 2.768 | 4.846 | -0.003 | -0.875 | -1.200 | -0.001 |
| 4 | A | 23 | PHE | 0 | 0.009 | 0.005 | 2.669 | 4.115 | 5.765 | 0.384 | -0.527 | -1.506 | -0.003 |
| 5 | A | 24 | GLN | 0 | -0.005 | -0.015 | 4.380 | 8.627 | 8.915 | -0.001 | -0.033 | -0.256 | 0.000 |
| 6 | A | 25 | ALA | 0 | 0.019 | 0.018 | 6.855 | 4.006 | 4.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 26 | LEU | 0 | -0.004 | 0.023 | 7.062 | 2.590 | 2.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 27 | PRO | 0 | 0.042 | 0.018 | 9.764 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 28 | LEU | 0 | 0.032 | 0.019 | 12.126 | -1.042 | -1.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 29 | ALA | 0 | 0.062 | 0.028 | 12.488 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 30 | GLN | 0 | 0.042 | 0.029 | 11.032 | -1.361 | -1.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 31 | ARG | 1 | 0.896 | 0.951 | 7.604 | 26.084 | 26.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 32 | VAL | 0 | 0.025 | 0.006 | 8.930 | -0.845 | -0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 33 | SER | 0 | 0.013 | -0.011 | 11.710 | 0.677 | 0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 34 | ILE | 0 | -0.016 | -0.012 | 5.782 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 35 | MET | 0 | -0.034 | -0.020 | 7.072 | -1.305 | -1.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 36 | VAL | 0 | -0.001 | 0.000 | 9.307 | 0.794 | 0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 37 | ALA | 0 | 0.040 | 0.025 | 10.820 | 1.025 | 1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 38 | LEU | 0 | -0.011 | -0.003 | 5.450 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 39 | PRO | 0 | 0.018 | 0.009 | 9.724 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 40 | PHE | 0 | 0.035 | 0.032 | 13.088 | 1.000 | 1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 41 | VAL | 0 | 0.006 | 0.003 | 9.444 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 42 | TYR | 0 | 0.000 | 0.016 | 11.044 | 0.770 | 0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 43 | THR | 0 | 0.017 | -0.021 | 12.685 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 44 | ILE | 0 | -0.002 | 0.018 | 15.531 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 45 | THR | 0 | -0.016 | -0.025 | 13.095 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 46 | TRP | 0 | -0.012 | -0.009 | 15.540 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 47 | GLN | 0 | 0.017 | -0.006 | 17.705 | 1.167 | 1.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 48 | LEU | 0 | -0.015 | 0.003 | 17.132 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 49 | LEU | 0 | 0.016 | 0.011 | 15.989 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 50 | TYR | 0 | 0.001 | -0.012 | 20.334 | 0.618 | 0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 51 | SER | 0 | -0.068 | -0.036 | 23.216 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 52 | LEU | 0 | 0.004 | 0.002 | 21.518 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 53 | ARG | 1 | 0.811 | 0.872 | 25.115 | 11.087 | 11.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 54 | LYS | 1 | 0.915 | 0.955 | 27.651 | 10.479 | 10.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 55 | ASP | -1 | -0.722 | -0.810 | 29.768 | -9.654 | -9.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 56 | ARG | 1 | 0.821 | 0.916 | 27.930 | 9.844 | 9.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 57 | PRO | 0 | 0.020 | 0.018 | 31.026 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 58 | PRO | 0 | -0.017 | 0.000 | 29.972 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 59 | LEU | 0 | -0.045 | -0.013 | 24.029 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 60 | VAL | 0 | 0.010 | 0.000 | 27.329 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 61 | PHE | 0 | -0.066 | -0.021 | 20.772 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 62 | TYR | 0 | -0.012 | -0.012 | 20.795 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 63 | TRP | 0 | 0.050 | 0.020 | 19.353 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 64 | ILE | 0 | 0.023 | 0.010 | 19.684 | -0.688 | -0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 65 | PRO | 0 | 0.018 | 0.012 | 16.957 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 66 | TRP | 0 | 0.038 | 0.033 | 19.655 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 67 | VAL | 0 | 0.018 | -0.011 | 22.507 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 68 | GLY | 0 | -0.008 | -0.002 | 23.897 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 69 | SER | 0 | -0.006 | -0.019 | 25.368 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 70 | ALA | 0 | -0.008 | -0.014 | 28.495 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 71 | ILE | 0 | 0.017 | 0.023 | 28.016 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 72 | PRO | 0 | 0.028 | 0.028 | 30.296 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 73 | TYR | 0 | -0.033 | -0.031 | 32.747 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 74 | GLY | 0 | 0.024 | 0.002 | 34.093 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 75 | THR | 0 | -0.051 | -0.043 | 35.153 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 76 | LYS | 1 | 0.892 | 0.928 | 37.189 | 7.579 | 7.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 77 | PRO | 0 | 0.027 | 0.036 | 37.602 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 78 | TYR | 0 | 0.034 | -0.004 | 38.683 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 79 | GLU | -1 | -0.800 | -0.875 | 38.587 | -7.543 | -7.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 80 | PHE | 0 | 0.007 | -0.008 | 31.197 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 81 | PHE | 0 | -0.009 | -0.028 | 35.882 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 82 | GLU | -1 | -0.795 | -0.877 | 38.023 | -7.186 | -7.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 83 | ASP | -1 | -0.863 | -0.930 | 35.541 | -8.035 | -8.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 84 | CYS | 0 | -0.102 | -0.054 | 33.489 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 85 | GLN | 0 | -0.020 | -0.006 | 35.263 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 86 | LYS | 1 | 0.790 | 0.877 | 37.982 | 7.508 | 7.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 87 | LYS | 1 | 0.902 | 0.969 | 29.153 | 9.840 | 9.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 88 | TYR | 0 | -0.051 | -0.041 | 28.479 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 89 | GLY | 0 | 0.046 | 0.042 | 35.089 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 90 | ASP | -1 | -0.856 | -0.941 | 38.266 | -7.157 | -7.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 91 | ILE | 0 | -0.031 | -0.008 | 36.095 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 92 | PHE | 0 | 0.036 | 0.022 | 32.727 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 93 | SER | 0 | 0.006 | 0.003 | 29.777 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 94 | PHE | 0 | 0.022 | 0.015 | 28.840 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 95 | MET | 0 | -0.003 | 0.022 | 23.153 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 96 | LEU | 0 | 0.017 | 0.009 | 27.224 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 97 | LEU | 0 | -0.001 | 0.004 | 27.082 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 98 | GLY | 0 | 0.012 | 0.001 | 24.841 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 99 | ARG | 1 | 0.860 | 0.937 | 25.837 | 9.593 | 9.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 100 | ILE | 0 | 0.001 | -0.001 | 25.147 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 101 | MET | 0 | 0.001 | 0.011 | 29.278 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 102 | THR | 0 | -0.010 | -0.019 | 32.749 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 103 | VAL | 0 | 0.012 | 0.009 | 34.483 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 104 | TYR | 0 | -0.015 | -0.005 | 37.264 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 105 | LEU | 0 | -0.018 | 0.002 | 39.589 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 106 | GLY | 0 | 0.059 | 0.031 | 42.637 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 107 | PRO | 0 | 0.012 | 0.004 | 46.412 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 108 | LYS | 1 | 0.908 | 0.951 | 45.032 | 6.784 | 6.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 109 | GLY | 0 | 0.049 | 0.019 | 43.832 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 110 | HIS | 0 | -0.031 | -0.014 | 44.491 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 111 | GLU | -1 | -0.806 | -0.906 | 47.446 | -5.918 | -5.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 112 | PHE | 0 | -0.024 | -0.020 | 39.850 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 113 | ILE | 0 | -0.007 | 0.002 | 40.800 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 114 | PHE | 0 | -0.040 | -0.024 | 44.553 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 115 | ASN | 0 | -0.041 | -0.041 | 47.943 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 116 | ALA | 0 | -0.017 | 0.019 | 44.277 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 117 | LYS | 1 | 0.889 | 0.944 | 44.954 | 6.758 | 6.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 118 | LEU | 0 | 0.031 | 0.004 | 44.897 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 119 | ALA | 0 | -0.026 | -0.007 | 44.013 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 120 | ASP | -1 | -0.820 | -0.898 | 41.147 | -7.110 | -7.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 121 | VAL | 0 | 0.015 | -0.003 | 39.541 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 122 | SER | 0 | -0.033 | -0.021 | 40.718 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 123 | ALA | 0 | 0.035 | 0.009 | 41.292 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 124 | GLU | -1 | -0.769 | -0.878 | 42.669 | -6.702 | -6.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 125 | ALA | 0 | -0.022 | -0.023 | 38.705 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 126 | ALA | 0 | -0.040 | -0.023 | 38.093 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 127 | TYR | 0 | 0.035 | 0.014 | 39.232 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 128 | SER | 0 | -0.009 | 0.034 | 41.518 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 129 | HIS | 0 | -0.045 | -0.030 | 35.947 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 130 | LEU | 0 | -0.002 | 0.005 | 39.943 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 131 | THR | 0 | -0.012 | -0.035 | 41.477 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 132 | THR | 0 | -0.001 | 0.010 | 43.998 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 133 | PRO | 0 | -0.057 | -0.032 | 41.888 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 134 | VAL | 0 | 0.007 | 0.014 | 45.010 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 135 | PHE | 0 | 0.027 | -0.009 | 47.590 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 136 | GLY | 0 | 0.047 | 0.040 | 48.872 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 137 | LYS | 1 | 0.936 | 0.954 | 46.489 | 6.317 | 6.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 138 | GLY | 0 | 0.049 | 0.025 | 49.873 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 139 | VAL | 0 | -0.046 | -0.028 | 50.818 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 140 | ILE | 0 | 0.015 | 0.014 | 49.156 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 141 | TYR | 0 | -0.028 | -0.032 | 45.071 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 142 | ASP | -1 | -0.841 | -0.908 | 45.645 | -6.591 | -6.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 143 | CYS | 0 | -0.055 | -0.022 | 47.389 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 144 | PRO | 0 | 0.014 | 0.021 | 48.056 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 145 | ASN | 0 | 0.077 | 0.027 | 48.206 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 146 | HIS | 0 | 0.044 | 0.019 | 50.155 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 147 | ARG | 1 | 0.817 | 0.885 | 52.825 | 5.493 | 5.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 148 | LEU | 0 | 0.050 | 0.037 | 49.614 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 149 | MET | 0 | -0.088 | -0.036 | 52.085 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 150 | GLU | -1 | -0.803 | -0.905 | 55.673 | -4.987 | -4.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 151 | GLN | 0 | 0.069 | 0.019 | 54.004 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 152 | LYS | 1 | 0.824 | 0.921 | 53.155 | 5.735 | 5.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 153 | LYS | 1 | 0.881 | 0.936 | 57.760 | 4.989 | 4.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 154 | PHE | 0 | -0.022 | -0.007 | 59.693 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 155 | VAL | 0 | 0.014 | 0.002 | 58.060 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 156 | LYS | 1 | 0.877 | 0.923 | 60.618 | 5.028 | 5.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 157 | GLY | 0 | 0.016 | 0.029 | 63.107 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 158 | ALA | 0 | -0.009 | 0.000 | 64.711 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 159 | LEU | 0 | -0.039 | -0.015 | 61.311 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 160 | THR | 0 | 0.018 | 0.005 | 65.881 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 161 | LYS | 1 | 0.851 | 0.909 | 69.122 | 4.152 | 4.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 162 | GLU | -1 | -0.837 | -0.918 | 71.604 | -4.248 | -4.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 163 | ALA | 0 | -0.009 | 0.012 | 68.958 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 164 | PHE | 0 | 0.033 | 0.003 | 64.783 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 165 | VAL | 0 | -0.031 | -0.022 | 70.056 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 166 | ARG | 1 | 0.874 | 0.942 | 72.016 | 4.307 | 4.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 167 | TYR | 0 | -0.051 | -0.056 | 66.546 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 168 | VAL | 0 | 0.018 | 0.016 | 70.169 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 169 | PRO | 0 | 0.056 | 0.034 | 71.406 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 170 | LEU | 0 | -0.031 | -0.018 | 70.575 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 171 | ILE | 0 | -0.024 | -0.018 | 65.906 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 172 | ALA | 0 | 0.035 | 0.007 | 68.787 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 173 | GLU | -1 | -0.927 | -0.954 | 71.329 | -4.238 | -4.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 174 | GLU | -1 | -0.790 | -0.891 | 67.087 | -4.565 | -4.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 175 | ILE | 0 | -0.002 | 0.011 | 66.443 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 176 | TYR | 0 | 0.031 | 0.019 | 68.638 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 177 | LYS | 1 | 0.894 | 0.929 | 70.281 | 4.435 | 4.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 178 | TYR | 0 | -0.077 | -0.067 | 61.867 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 179 | PHE | 0 | 0.027 | -0.006 | 66.365 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 180 | ARG | 1 | 0.887 | 0.959 | 69.615 | 4.159 | 4.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 181 | ASN | 0 | -0.009 | -0.010 | 69.618 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 182 | SER | 0 | 0.036 | 0.029 | 63.849 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 183 | LYS | 1 | 0.940 | 0.945 | 64.237 | 4.750 | 4.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 184 | ASN | 0 | -0.026 | -0.006 | 60.481 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 185 | PHE | 0 | -0.004 | -0.001 | 64.297 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 186 | LYS | 1 | 0.876 | 0.948 | 67.799 | 4.478 | 4.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 187 | ILE | 0 | 0.074 | 0.039 | 70.924 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 188 | ASN | 0 | -0.008 | -0.004 | 72.925 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 189 | GLU | -1 | -0.927 | -0.965 | 74.034 | -4.164 | -4.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 190 | ASN | 0 | -0.059 | -0.022 | 71.785 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 191 | ASN | 0 | 0.036 | -0.007 | 73.777 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 192 | SER | 0 | -0.013 | -0.003 | 70.526 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 193 | GLY | 0 | 0.032 | 0.019 | 67.799 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 194 | ILE | 0 | -0.033 | -0.015 | 61.337 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 195 | VAL | 0 | -0.021 | 0.008 | 61.032 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 196 | ASP | -1 | -0.784 | -0.905 | 54.893 | -5.697 | -5.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 197 | VAL | 0 | 0.024 | 0.018 | 55.581 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 198 | MET | 0 | -0.018 | -0.016 | 50.532 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 199 | VAL | 0 | -0.052 | -0.016 | 54.098 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 200 | SER | 0 | 0.027 | -0.013 | 56.737 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 201 | GLN | 0 | 0.030 | 0.029 | 56.755 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 202 | PRO | 0 | 0.001 | 0.006 | 53.970 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 203 | GLU | -1 | -0.792 | -0.855 | 56.363 | -5.129 | -5.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 204 | MET | 0 | -0.012 | 0.000 | 59.537 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 205 | THR | 0 | -0.037 | 0.001 | 57.116 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 206 | ILE | 0 | 0.022 | 0.015 | 57.212 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 207 | PHE | 0 | 0.005 | 0.006 | 59.692 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 208 | THR | 0 | 0.009 | -0.008 | 63.051 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 209 | ALA | 0 | 0.024 | 0.025 | 60.479 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 210 | SER | 0 | -0.007 | -0.016 | 61.483 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 211 | ARG | 1 | 0.877 | 0.946 | 63.408 | 4.443 | 4.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 212 | SER | 0 | -0.044 | -0.025 | 65.543 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 213 | LEU | 0 | 0.018 | 0.001 | 61.132 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 214 | LEU | 0 | 0.000 | -0.011 | 60.235 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 215 | GLY | 0 | 0.042 | 0.039 | 64.585 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 216 | LYS | 1 | 0.769 | 0.862 | 67.871 | 4.292 | 4.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 217 | GLU | -1 | -0.767 | -0.888 | 68.748 | -4.461 | -4.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 218 | MET | 0 | -0.010 | -0.006 | 63.635 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 219 | ARG | 1 | 0.758 | 0.864 | 64.486 | 4.620 | 4.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 220 | ASP | -1 | -0.784 | -0.870 | 66.018 | -4.443 | -4.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 221 | LYS | 1 | 0.922 | 0.968 | 63.418 | 4.690 | 4.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 222 | LEU | 0 | -0.030 | -0.004 | 60.275 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 223 | ASP | -1 | -0.863 | -0.897 | 63.354 | -4.666 | -4.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 224 | THR | 0 | -0.049 | -0.040 | 64.148 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 225 | ASP | -1 | -0.836 | -0.930 | 60.343 | -5.081 | -5.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 226 | PHE | 0 | -0.048 | -0.021 | 59.218 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 227 | ALA | 0 | 0.008 | 0.000 | 58.511 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 228 | TYR | 0 | -0.037 | -0.020 | 55.105 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 229 | LEU | 0 | 0.013 | 0.018 | 53.917 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 230 | TYR | 0 | 0.069 | 0.031 | 53.076 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 231 | SER | 0 | -0.006 | 0.004 | 52.081 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 232 | ASP | -1 | -0.860 | -0.926 | 49.420 | -6.187 | -6.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 233 | LEU | 0 | -0.032 | -0.014 | 48.272 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 234 | ASP | -1 | -0.813 | -0.903 | 48.055 | -6.259 | -6.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 235 | LYS | 1 | 0.917 | 0.958 | 45.353 | 6.212 | 6.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 236 | GLY | 0 | 0.009 | 0.008 | 43.845 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 237 | PHE | 0 | -0.024 | -0.006 | 43.310 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 238 | THR | 0 | 0.051 | 0.018 | 40.779 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 239 | PRO | 0 | 0.057 | 0.024 | 38.219 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 240 | ILE | 0 | -0.007 | 0.007 | 34.681 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 241 | ASN | 0 | -0.002 | -0.013 | 35.846 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 242 | PHE | 0 | 0.034 | 0.012 | 35.999 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 243 | VAL | 0 | -0.081 | -0.024 | 30.415 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 244 | PHE | 0 | -0.016 | -0.020 | 28.748 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 245 | PRO | 0 | 0.064 | 0.052 | 34.065 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 246 | ASN | 0 | 0.004 | 0.003 | 36.200 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 247 | LEU | 0 | 0.045 | 0.027 | 32.736 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 248 | PRO | 0 | -0.003 | 0.007 | 35.338 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 249 | LEU | 0 | 0.008 | 0.001 | 35.623 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 250 | GLU | -1 | -0.806 | -0.905 | 39.514 | -6.561 | -6.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 251 | HIS | 0 | -0.021 | -0.031 | 40.435 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 252 | TYR | 0 | -0.041 | -0.017 | 37.049 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 253 | ARG | 1 | 0.902 | 0.946 | 41.492 | 7.123 | 7.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 254 | LYS | 1 | 0.814 | 0.896 | 45.151 | 6.228 | 6.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 255 | ARG | 1 | 0.824 | 0.898 | 40.913 | 7.194 | 7.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 256 | ASP | -1 | -0.840 | -0.904 | 44.295 | -6.716 | -6.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 257 | HIS | 0 | -0.019 | 0.005 | 47.671 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 258 | ALA | 0 | 0.023 | 0.008 | 50.609 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 259 | GLN | 0 | -0.010 | -0.005 | 49.914 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 260 | GLN | 0 | -0.035 | -0.013 | 50.229 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 261 | ALA | 0 | 0.002 | 0.010 | 53.881 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 262 | ILE | 0 | -0.014 | 0.002 | 54.186 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 263 | SER | 0 | -0.005 | -0.015 | 54.789 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 264 | GLY | 0 | 0.057 | 0.011 | 57.274 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 265 | THR | 0 | -0.033 | -0.030 | 59.401 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 266 | TYR | 0 | -0.010 | -0.031 | 58.070 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 267 | MET | 0 | -0.053 | -0.018 | 59.121 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 268 | SER | 0 | -0.038 | -0.011 | 62.673 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 269 | LEU | 0 | 0.020 | 0.020 | 65.519 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 270 | ILE | 0 | 0.011 | -0.012 | 62.787 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 271 | LYS | 1 | 0.809 | 0.892 | 63.284 | 4.870 | 4.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 272 | GLU | -1 | -0.856 | -0.912 | 68.745 | -4.436 | -4.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 273 | ARG | 1 | 0.746 | 0.829 | 69.362 | 4.528 | 4.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 274 | ARG | 1 | 0.848 | 0.897 | 65.882 | 4.662 | 4.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 275 | GLU | -1 | -0.962 | -0.979 | 72.232 | -4.182 | -4.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 276 | LYS | 1 | 0.897 | 0.947 | 74.727 | 4.207 | 4.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 277 | ASN | 0 | -0.017 | -0.001 | 75.531 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 278 | ASP | -1 | -0.808 | -0.872 | 74.615 | -4.140 | -4.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 279 | ILE | 0 | -0.018 | -0.012 | 71.209 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 280 | GLN | 0 | -0.045 | -0.029 | 73.269 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 281 | ASN | 0 | -0.023 | -0.025 | 72.400 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 282 | ARG | 1 | 0.704 | 0.813 | 71.700 | 4.268 | 4.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 283 | ASP | -1 | -0.721 | -0.828 | 66.985 | -4.544 | -4.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 284 | LEU | 0 | 0.020 | 0.006 | 60.544 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 285 | ILE | 0 | -0.008 | 0.004 | 63.852 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 286 | ASP | -1 | -0.719 | -0.848 | 65.761 | -4.334 | -4.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 287 | GLU | -1 | -0.860 | -0.924 | 66.223 | -4.507 | -4.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 288 | LEU | 0 | 0.012 | -0.003 | 60.705 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 289 | MET | 0 | -0.081 | -0.013 | 64.761 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 290 | LYS | 1 | 0.810 | 0.930 | 67.302 | 4.404 | 4.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 291 | ASN | 0 | -0.098 | -0.052 | 66.054 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 292 | SER | 0 | 0.038 | -0.006 | 62.128 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 293 | THR | 0 | -0.046 | -0.021 | 62.460 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 294 | TYR | 0 | -0.030 | -0.013 | 57.001 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 295 | LYS | 1 | 0.950 | 0.951 | 59.760 | 5.149 | 5.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 296 | ASP | -1 | -0.818 | -0.876 | 59.436 | -5.112 | -5.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 297 | GLY | 0 | 0.011 | 0.012 | 62.615 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 298 | THR | 0 | -0.026 | 0.003 | 59.192 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 299 | LYS | 1 | 0.960 | 0.966 | 62.128 | 4.649 | 4.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 300 | MET | 0 | -0.053 | 0.000 | 56.969 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 301 | THR | 0 | -0.009 | -0.026 | 57.941 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 302 | ASP | -1 | -0.757 | -0.859 | 60.092 | -4.816 | -4.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 303 | GLN | 0 | -0.022 | -0.018 | 55.241 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 304 | GLU | -1 | -0.817 | -0.890 | 54.709 | -5.501 | -5.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 305 | ILE | 0 | 0.000 | -0.006 | 56.615 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 306 | ALA | 0 | 0.002 | 0.007 | 58.052 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 307 | ASN | 0 | 0.032 | -0.007 | 52.893 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 308 | LEU | 0 | -0.028 | -0.008 | 54.009 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 309 | LEU | 0 | -0.012 | -0.003 | 55.821 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 310 | ILE | 0 | -0.016 | 0.003 | 52.412 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 311 | GLY | 0 | 0.001 | -0.005 | 52.090 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 312 | VAL | 0 | -0.029 | -0.016 | 52.972 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 313 | LEU | 0 | 0.006 | 0.007 | 55.844 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 314 | MET | 0 | -0.021 | 0.008 | 49.779 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 315 | GLY | 0 | -0.008 | -0.006 | 51.475 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 316 | GLY | 0 | 0.010 | 0.007 | 52.497 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 317 | GLN | 0 | -0.020 | -0.018 | 53.495 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 318 | HIS | 1 | 0.781 | 0.859 | 49.706 | 6.128 | 6.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 319 | THR | 0 | 0.047 | 0.022 | 51.026 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 320 | SER | 0 | 0.009 | 0.008 | 52.895 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 321 | ALA | 0 | 0.036 | 0.031 | 54.110 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 322 | ALA | 0 | 0.010 | 0.005 | 51.268 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 323 | THR | 0 | -0.017 | -0.023 | 53.237 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 324 | SER | 0 | 0.019 | -0.003 | 55.642 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 325 | ALA | 0 | 0.002 | 0.008 | 54.624 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 326 | TRP | 0 | -0.002 | -0.017 | 49.044 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 327 | CYS | 0 | -0.048 | -0.015 | 55.719 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 328 | LEU | 0 | -0.011 | 0.000 | 59.432 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 329 | LEU | 0 | 0.034 | 0.021 | 54.304 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 330 | HIS | 0 | 0.074 | 0.044 | 55.070 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 331 | LEU | 0 | -0.005 | -0.012 | 59.026 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 332 | ALA | 0 | -0.052 | 0.009 | 60.348 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 333 | GLU | -1 | -0.787 | -0.889 | 57.887 | -5.361 | -5.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 334 | ARG | 1 | 0.766 | 0.868 | 61.825 | 4.944 | 4.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 335 | PRO | 0 | 0.060 | 0.022 | 64.469 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 336 | ASP | -1 | -0.792 | -0.873 | 66.553 | -4.650 | -4.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 337 | VAL | 0 | 0.015 | 0.009 | 64.740 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 338 | GLN | 0 | -0.032 | -0.043 | 65.695 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 339 | GLU | -1 | -0.866 | -0.924 | 68.843 | -4.119 | -4.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 340 | GLU | -1 | -0.865 | -0.917 | 69.571 | -4.420 | -4.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 341 | LEU | 0 | -0.007 | -0.005 | 66.297 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 342 | TYR | 0 | 0.002 | -0.009 | 70.983 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 343 | GLN | 0 | -0.024 | -0.034 | 73.765 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 344 | GLU | -1 | -0.866 | -0.937 | 71.137 | -4.347 | -4.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 345 | GLN | 0 | 0.008 | -0.027 | 72.195 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 346 | MET | 0 | -0.040 | 0.002 | 75.350 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 347 | ARG | 1 | 0.927 | 0.979 | 74.658 | 4.175 | 4.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 348 | VAL | 0 | -0.026 | 0.000 | 75.454 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 349 | LEU | 0 | -0.010 | -0.004 | 75.494 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 350 | ASN | 0 | 0.003 | 0.002 | 79.601 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 351 | ASN | 0 | -0.037 | -0.038 | 81.344 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 352 | ASP | -1 | -0.828 | -0.907 | 77.973 | -4.050 | -4.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 353 | THR | 0 | -0.072 | -0.035 | 80.469 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 354 | LYS | 1 | 0.781 | 0.887 | 79.252 | 3.984 | 3.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 355 | GLU | -1 | -0.911 | -0.956 | 78.434 | -4.006 | -4.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 356 | LEU | 0 | -0.025 | -0.009 | 71.714 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 357 | THR | 0 | -0.021 | -0.052 | 75.480 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 358 | TYR | 0 | 0.043 | -0.001 | 67.449 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 359 | ASP | -1 | -0.786 | -0.879 | 72.881 | -4.143 | -4.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 360 | ASP | -1 | -0.761 | -0.825 | 75.162 | -4.036 | -4.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 361 | LEU | 0 | 0.019 | 0.009 | 68.694 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 362 | GLN | 0 | -0.037 | -0.027 | 70.688 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 363 | ASN | 0 | -0.054 | -0.032 | 72.116 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 364 | MET | 0 | -0.017 | 0.053 | 71.010 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 365 | PRO | 0 | 0.022 | 0.030 | 69.472 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 366 | LEU | 0 | 0.027 | 0.006 | 67.814 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 367 | LEU | 0 | 0.007 | -0.007 | 66.598 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 368 | ASN | 0 | -0.042 | -0.034 | 64.961 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 369 | GLN | 0 | -0.030 | -0.049 | 63.337 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 370 | MET | 0 | -0.029 | 0.009 | 62.196 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 371 | ILE | 0 | 0.009 | 0.011 | 59.772 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 372 | LYS | 1 | 0.845 | 0.933 | 58.766 | 4.961 | 4.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 373 | GLU | -1 | -0.646 | -0.792 | 57.727 | -5.470 | -5.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 374 | THR | 0 | -0.032 | -0.031 | 55.827 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 375 | LEU | 0 | -0.028 | -0.019 | 54.299 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 376 | ARG | 1 | 0.684 | 0.845 | 53.175 | 5.530 | 5.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 377 | LEU | 0 | 0.013 | -0.006 | 51.848 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 378 | HIS | 1 | 0.826 | 0.910 | 49.769 | 5.845 | 5.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 379 | HIS | 0 | 0.063 | 0.052 | 48.345 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 380 | PRO | 0 | 0.003 | 0.012 | 48.291 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 381 | LEU | 0 | -0.016 | -0.015 | 45.805 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 382 | HIS | 0 | 0.078 | 0.059 | 38.907 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 383 | SER | 0 | -0.005 | 0.002 | 39.572 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 384 | LEU | 0 | -0.016 | 0.008 | 41.619 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 385 | PHE | 0 | 0.034 | 0.007 | 36.030 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 386 | ARG | 1 | 0.880 | 0.948 | 39.557 | 7.001 | 7.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 387 | LYS | 1 | 0.887 | 0.967 | 33.188 | 8.437 | 8.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 388 | VAL | 0 | 0.001 | 0.001 | 34.965 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 389 | MET | 0 | -0.049 | -0.028 | 35.780 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 390 | ARG | 1 | 0.806 | 0.882 | 36.377 | 7.017 | 7.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 391 | ASP | -1 | -0.856 | -0.925 | 33.245 | -8.867 | -8.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 392 | VAL | 0 | -0.027 | -0.009 | 35.983 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 393 | ALA | 0 | 0.002 | 0.007 | 37.521 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 394 | ILE | 0 | 0.010 | 0.005 | 37.105 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 395 | PRO | 0 | -0.006 | -0.006 | 40.509 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 396 | ASN | 0 | -0.026 | -0.016 | 43.579 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 397 | THR | 0 | -0.015 | 0.005 | 38.823 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 398 | SER | 0 | 0.001 | -0.009 | 34.988 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 399 | TYR | 0 | -0.003 | -0.004 | 34.190 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 400 | VAL | 0 | 0.016 | 0.000 | 33.687 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 401 | VAL | 0 | -0.002 | -0.003 | 33.045 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 402 | PRO | 0 | -0.027 | -0.009 | 29.485 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 403 | ARG | 1 | 0.946 | 0.959 | 31.034 | 9.052 | 9.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 404 | ASP | -1 | -0.889 | -0.949 | 30.261 | -9.356 | -9.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 405 | TYR | 0 | -0.002 | 0.023 | 26.731 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 406 | HIS | 0 | -0.024 | -0.020 | 32.010 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 407 | VAL | 0 | 0.009 | 0.009 | 34.871 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 408 | LEU | 0 | -0.030 | -0.014 | 36.325 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 409 | VAL | 0 | 0.037 | 0.014 | 39.050 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 410 | SER | 0 | 0.004 | -0.026 | 41.578 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 411 | PRO | 0 | 0.027 | 0.013 | 43.636 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 412 | GLY | 0 | 0.023 | 0.000 | 46.640 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 413 | TYR | 0 | -0.001 | -0.005 | 42.242 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 414 | THR | 0 | -0.022 | -0.017 | 45.383 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 415 | HIS | 0 | -0.040 | -0.014 | 48.150 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 416 | LEU | 0 | -0.018 | -0.012 | 46.652 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 417 | GLN | 0 | -0.033 | -0.016 | 45.566 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 418 | GLU | -1 | -0.817 | -0.910 | 49.385 | -5.660 | -5.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 419 | GLU | -1 | -0.896 | -0.947 | 47.976 | -6.262 | -6.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 420 | PHE | 0 | -0.064 | -0.041 | 49.181 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 421 | PHE | 0 | -0.031 | -0.017 | 52.725 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 422 | PRO | 0 | 0.064 | 0.031 | 54.634 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 423 | LYS | 1 | 0.823 | 0.902 | 55.117 | 5.375 | 5.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 424 | PRO | 0 | 0.034 | 0.054 | 51.102 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 425 | ASN | 0 | 0.003 | -0.020 | 49.465 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 426 | GLU | -1 | -0.835 | -0.891 | 53.048 | -5.304 | -5.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 427 | PHE | 0 | 0.020 | 0.005 | 56.885 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 428 | ASN | 0 | 0.000 | -0.017 | 58.785 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 429 | ILE | 0 | 0.029 | 0.013 | 61.694 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 430 | HIS | 1 | 0.783 | 0.858 | 63.463 | 4.588 | 4.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 431 | ARG | 1 | 0.737 | 0.866 | 57.391 | 5.393 | 5.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 432 | TRP | 0 | -0.009 | -0.023 | 57.163 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 433 | ASP | -1 | -0.767 | -0.851 | 64.009 | -4.612 | -4.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 434 | GLY | 0 | -0.003 | 0.002 | 67.156 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 435 | ASP | -1 | -0.846 | -0.884 | 61.388 | -5.088 | -5.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 436 | ALA | 0 | 0.001 | -0.010 | 63.999 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 437 | ALA | 0 | -0.015 | -0.019 | 63.510 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 438 | SER | 0 | -0.002 | -0.004 | 61.624 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 439 | SER | 0 | -0.038 | -0.016 | 57.723 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 440 | SER | 0 | -0.021 | -0.035 | 59.753 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 441 | ALA | 0 | 0.024 | 0.008 | 62.231 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 442 | ALA | 0 | -0.062 | -0.019 | 65.274 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 443 | GLY | 0 | -0.011 | -0.001 | 63.999 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 444 | GLY | 0 | -0.043 | -0.024 | 63.222 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 445 | ASP | -1 | -0.927 | -0.953 | 60.864 | -4.979 | -4.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 446 | GLU | -1 | -0.805 | -0.920 | 60.614 | -5.092 | -5.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 447 | VAL | 0 | -0.068 | -0.040 | 56.520 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 448 | ASP | -1 | -0.774 | -0.879 | 59.713 | -5.046 | -5.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 449 | TYR | 0 | -0.046 | -0.026 | 53.654 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 450 | GLY | 0 | -0.077 | -0.049 | 56.782 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 451 | PHE | 0 | -0.023 | -0.011 | 55.213 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 452 | GLY | 0 | 0.036 | 0.019 | 60.412 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 453 | ALA | 0 | -0.071 | -0.035 | 60.976 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 454 | ILE | 0 | 0.010 | 0.004 | 55.698 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 455 | SER | 0 | 0.036 | 0.014 | 57.545 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 456 | LYS | 1 | 0.880 | 0.956 | 56.893 | 5.205 | 5.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 457 | GLY | 0 | 0.015 | 0.024 | 55.103 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 458 | VAL | 0 | -0.021 | -0.013 | 50.488 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 459 | SER | 0 | -0.032 | -0.015 | 51.676 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 460 | SER | 0 | 0.067 | 0.039 | 52.754 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 461 | PRO | 0 | -0.005 | -0.013 | 51.438 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 462 | TYR | 0 | -0.013 | -0.029 | 51.601 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 463 | LEU | 0 | -0.030 | -0.009 | 50.034 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 464 | PRO | 0 | 0.047 | 0.029 | 51.425 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 465 | PHE | 0 | 0.042 | 0.005 | 52.400 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 466 | GLY | 0 | 0.002 | 0.005 | 50.864 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 467 | GLY | 0 | 0.040 | 0.003 | 51.016 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 468 | GLY | 0 | 0.060 | 0.037 | 51.189 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 469 | ARG | 1 | 0.919 | 0.944 | 48.590 | 6.040 | 6.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 470 | HIS | 0 | -0.030 | -0.038 | 46.877 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 471 | ARG | 1 | 0.787 | 0.909 | 50.587 | 5.336 | 5.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 472 | CYS | -1 | -0.737 | -0.801 | 53.239 | -5.506 | -5.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 473 | ILE | 0 | -0.058 | -0.058 | 54.838 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 474 | GLY | 0 | -0.043 | -0.049 | 57.345 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 475 | GLU | -1 | -0.801 | -0.883 | 58.316 | -5.184 | -5.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 476 | LEU | 0 | 0.012 | 0.002 | 59.483 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 477 | PHE | 0 | 0.014 | 0.010 | 60.839 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 478 | ALA | 0 | 0.004 | 0.002 | 58.636 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 479 | TYR | 0 | -0.012 | -0.011 | 60.417 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 480 | CYS | 0 | -0.018 | 0.006 | 63.308 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 481 | GLN | 0 | -0.023 | 0.000 | 60.518 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 482 | LEU | 0 | -0.002 | -0.013 | 58.718 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 483 | GLY | 0 | 0.042 | 0.029 | 63.191 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 484 | VAL | 0 | 0.002 | -0.010 | 66.635 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 485 | LEU | 0 | 0.000 | -0.001 | 61.888 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 486 | MET | 0 | -0.021 | -0.010 | 63.316 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 487 | SER | 0 | 0.026 | 0.008 | 66.344 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 488 | ILE | 0 | -0.018 | 0.000 | 69.471 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 489 | PHE | 0 | 0.017 | 0.002 | 63.832 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 490 | ILE | 0 | -0.037 | 0.001 | 67.421 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 491 | ARG | 1 | 0.814 | 0.889 | 70.230 | 4.255 | 4.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 492 | THR | 0 | -0.049 | -0.032 | 71.323 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 493 | MET | 0 | -0.070 | -0.029 | 68.141 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 494 | LYS | 1 | 0.949 | 1.000 | 69.893 | 4.243 | 4.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 495 | TRP | 0 | -0.035 | -0.040 | 62.785 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 496 | ARG | 1 | 0.948 | 0.996 | 64.092 | 4.646 | 4.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 497 | TYR | 0 | 0.066 | 0.024 | 56.837 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 498 | PRO | 0 | -0.089 | -0.047 | 59.585 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 499 | THR | 0 | -0.035 | 0.002 | 59.350 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 500 | GLU | -1 | -0.935 | -0.971 | 61.344 | -4.743 | -4.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 501 | GLY | 0 | -0.030 | -0.023 | 59.864 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 502 | GLU | -1 | -0.904 | -0.954 | 56.237 | -5.498 | -5.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 503 | THR | 0 | -0.041 | -0.044 | 53.892 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 504 | VAL | 0 | -0.052 | -0.015 | 52.625 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 505 | PRO | 0 | -0.004 | 0.012 | 50.615 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 506 | PRO | 0 | 0.027 | 0.004 | 45.795 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 507 | SER | 0 | -0.019 | -0.016 | 45.683 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 508 | ASP | -1 | -0.806 | -0.860 | 41.964 | -7.305 | -7.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 509 | PHE | 0 | -0.017 | -0.023 | 40.372 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 510 | THR | 0 | -0.078 | -0.054 | 37.536 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 511 | SER | 0 | -0.031 | -0.019 | 39.495 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 512 | MET | 0 | -0.048 | -0.042 | 41.877 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 513 | VAL | 0 | -0.045 | -0.018 | 44.177 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 514 | THR | 0 | -0.069 | -0.021 | 44.438 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 515 | LEU | 0 | -0.005 | 0.012 | 46.204 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 516 | PRO | 0 | 0.032 | 0.013 | 47.872 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 517 | THR | 0 | -0.035 | -0.043 | 45.449 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 518 | ALA | 0 | 0.013 | 0.026 | 48.190 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 519 | PRO | 0 | -0.080 | -0.042 | 49.042 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 520 | ALA | 0 | 0.035 | 0.007 | 52.628 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 521 | LYS | 1 | 0.913 | 0.955 | 54.463 | 5.537 | 5.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 522 | ILE | 0 | 0.038 | 0.025 | 57.948 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 523 | TYR | 0 | -0.071 | -0.056 | 61.246 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 524 | TRP | 0 | 0.010 | -0.003 | 64.726 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 525 | GLU | -1 | -0.838 | -0.920 | 67.495 | -4.325 | -4.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 526 | LYS | 1 | 0.760 | 0.888 | 71.349 | 4.105 | 4.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 527 | ARG | 1 | 0.843 | 0.933 | 71.716 | 4.321 | 4.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 528 | HIS | 1 | 0.918 | 0.965 | 76.231 | 4.016 | 4.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 529 | PRO | 0 | 0.033 | 0.022 | 77.767 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 530 | GLU | -1 | -0.859 | -0.933 | 78.818 | -3.870 | -3.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 531 | GLN | 0 | -0.006 | 0.009 | 78.863 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 532 | LYS | 1 | 0.832 | 0.913 | 78.481 | 3.899 | 3.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 533 | TYR | 0 | 0.023 | -0.004 | 74.753 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 534 | GLY | -1 | -0.869 | -0.929 | 74.701 | -4.174 | -4.174 | 0.000 | 0.000 | 0.000 | 0.000 |