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: G8K61
Calculation Name: 2EP5-D-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2EP5
Chain ID: D
UniProt ID: Q971Y6
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 | 348 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5609392.891663 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5475013.394719 |
| FMO2-HF: Total energy | -134379.496944 |
| FMO2-MP2: Total energy | -134772.95256 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)
Summations of interaction energy for
fragment #1(A:3:ASP)
| 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. |
| -39.962 | -41.104 | 13.746 | -7.001 | -5.603 | 0.072 |
Interaction energy analysis for fragmet #1(A:3:ASP)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 5 | ILE | 0 | 0.076 | 0.048 | 3.676 | 10.375 | 12.836 | 0.029 | -1.037 | -1.453 | -0.001 |
| 4 | A | 6 | LYS | 1 | 0.871 | 0.941 | 5.785 | -4.530 | -4.530 | -0.001 | -0.001 | 0.002 | 0.000 |
| 27 | A | 29 | TYR | 0 | -0.022 | -0.044 | 4.097 | -5.612 | -5.435 | -0.001 | -0.060 | -0.116 | 0.000 |
| 343 | A | 345 | LYS | 1 | 0.894 | 0.947 | 1.707 | -53.428 | -57.208 | 13.719 | -5.903 | -4.036 | 0.073 |
| 5 | A | 7 | VAL | 0 | 0.023 | 0.011 | 9.251 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 8 | SER | 0 | -0.017 | -0.029 | 11.889 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | LEU | 0 | -0.020 | -0.001 | 15.684 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | LEU | 0 | 0.044 | 0.010 | 18.679 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | GLY | 0 | 0.023 | 0.010 | 21.877 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | SER | 0 | -0.019 | -0.019 | 21.818 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | THR | 0 | 0.029 | 0.019 | 23.470 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | GLY | 0 | 0.024 | 0.027 | 26.909 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | MET | 0 | -0.009 | 0.001 | 26.515 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | VAL | 0 | 0.042 | 0.028 | 22.965 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | GLY | 0 | 0.045 | 0.027 | 22.383 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | GLN | 0 | 0.018 | -0.004 | 22.018 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | LYS | 1 | 0.840 | 0.917 | 22.387 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 20 | MET | 0 | -0.007 | 0.005 | 17.649 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | VAL | 0 | 0.017 | 0.015 | 17.798 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | LYS | 1 | 0.853 | 0.919 | 18.475 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | MET | 0 | -0.092 | -0.033 | 16.776 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | LEU | 0 | 0.013 | -0.008 | 12.789 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | ALA | 0 | -0.019 | 0.004 | 13.422 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | LYS | 1 | 0.916 | 0.963 | 13.806 | 1.397 | 1.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | HIS | 0 | 0.006 | 0.009 | 8.747 | -1.125 | -1.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | PRO | 0 | -0.004 | 0.000 | 7.400 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | LEU | 0 | 0.005 | 0.014 | 5.988 | 2.208 | 2.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | GLU | -1 | -0.819 | -0.909 | 8.735 | -2.007 | -2.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | LEU | 0 | -0.019 | -0.017 | 10.435 | 1.008 | 1.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | VAL | 0 | 0.029 | 0.017 | 12.248 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 34 | LYS | 1 | 0.809 | 0.887 | 14.972 | -1.579 | -1.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 35 | VAL | 0 | 0.027 | 0.015 | 17.892 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | SER | 0 | -0.009 | -0.011 | 20.757 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | ALA | 0 | -0.026 | -0.019 | 23.444 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | SER | 0 | 0.036 | 0.023 | 26.959 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | PRO | 0 | 0.083 | 0.014 | 30.522 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | SER | 0 | -0.008 | 0.002 | 31.602 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | LYS | 1 | 0.817 | 0.899 | 29.765 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | ILE | 0 | 0.019 | 0.021 | 27.419 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | GLY | 0 | -0.016 | 0.001 | 27.736 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | LYS | 1 | 0.900 | 0.961 | 29.085 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 45 | LYS | 1 | 0.918 | 0.960 | 26.588 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | TYR | 0 | 0.021 | -0.015 | 24.059 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | LYS | 1 | 0.884 | 0.911 | 26.174 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | ASP | -1 | -0.904 | -0.942 | 28.508 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | ALA | 0 | -0.062 | -0.018 | 28.487 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | VAL | 0 | -0.051 | -0.013 | 27.323 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | LYS | 1 | 0.913 | 0.955 | 30.028 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | TRP | 0 | 0.033 | 0.001 | 23.407 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | ILE | 0 | -0.045 | -0.026 | 29.529 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | GLU | -1 | -0.782 | -0.874 | 25.115 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | GLN | 0 | 0.000 | 0.009 | 25.662 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | GLY | 0 | 0.005 | -0.002 | 26.446 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | ASP | -1 | -0.876 | -0.926 | 26.177 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | ILE | 0 | -0.069 | -0.029 | 23.812 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | PRO | 0 | 0.007 | 0.006 | 19.600 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | GLU | -1 | -0.882 | -0.929 | 21.199 | -0.803 | -0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | GLU | -1 | -0.886 | -0.958 | 16.011 | -1.459 | -1.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | VAL | 0 | -0.017 | -0.032 | 18.237 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | GLN | 0 | -0.051 | -0.024 | 20.360 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | ASP | -1 | -0.808 | -0.893 | 23.232 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | LEU | 0 | 0.012 | 0.022 | 18.126 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | PRO | 0 | -0.021 | -0.008 | 22.068 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | ILE | 0 | -0.057 | -0.022 | 23.128 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | VAL | 0 | 0.047 | 0.028 | 20.696 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | SER | 0 | -0.025 | -0.037 | 24.059 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | THR | 0 | 0.019 | 0.000 | 23.432 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | ASN | 0 | 0.011 | 0.008 | 23.841 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | TYR | 0 | 0.065 | 0.010 | 18.621 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | GLU | -1 | -0.812 | -0.902 | 20.497 | 1.602 | 1.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | ASP | -1 | -0.802 | -0.873 | 21.190 | 1.013 | 1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | HIS | 0 | 0.003 | 0.007 | 17.090 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | LYS | 1 | 0.833 | 0.924 | 16.120 | -1.239 | -1.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | ASP | -1 | -0.854 | -0.914 | 14.038 | 2.407 | 2.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 78 | VAL | 0 | -0.051 | -0.003 | 12.179 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | ASP | -1 | -0.852 | -0.906 | 7.114 | 10.120 | 10.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | VAL | 0 | -0.008 | -0.012 | 9.271 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 81 | VAL | 0 | -0.020 | -0.012 | 11.897 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 82 | LEU | 0 | 0.015 | 0.006 | 13.279 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | SER | 0 | -0.051 | -0.053 | 16.925 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 84 | ALA | 0 | 0.036 | 0.010 | 20.748 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 85 | LEU | 0 | -0.045 | -0.014 | 23.598 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 86 | PRO | 0 | 0.006 | 0.006 | 26.272 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | ASN | 0 | 0.042 | -0.010 | 29.784 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | GLU | -1 | -0.941 | -0.967 | 30.741 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | LEU | 0 | -0.034 | -0.012 | 30.055 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | ALA | 0 | -0.027 | -0.007 | 26.235 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | GLU | -1 | -0.890 | -0.941 | 26.642 | 0.774 | 0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | SER | 0 | 0.033 | -0.002 | 27.558 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | ILE | 0 | -0.006 | 0.003 | 24.043 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | GLU | -1 | -0.734 | -0.819 | 22.425 | 1.096 | 1.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | LEU | 0 | 0.031 | 0.026 | 22.863 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | GLU | -1 | -0.845 | -0.914 | 24.717 | 1.170 | 1.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | LEU | 0 | -0.026 | 0.000 | 20.010 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | VAL | 0 | 0.009 | 0.017 | 19.522 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | LYS | 1 | 0.872 | 0.923 | 21.101 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | ASN | 0 | -0.077 | -0.053 | 22.042 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | GLY | 0 | -0.021 | -0.017 | 18.596 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | LYS | 1 | 0.755 | 0.882 | 14.015 | -3.082 | -3.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | ILE | 0 | 0.065 | 0.045 | 10.731 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | VAL | 0 | -0.022 | -0.010 | 14.683 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | VAL | 0 | 0.029 | 0.014 | 14.353 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | SER | 0 | -0.027 | -0.048 | 17.338 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | ASN | 0 | 0.031 | 0.005 | 20.849 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | ALA | 0 | 0.002 | 0.026 | 23.496 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | SER | 0 | 0.017 | -0.030 | 26.212 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | PRO | 0 | -0.022 | -0.002 | 28.002 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | PHE | 0 | 0.051 | 0.007 | 25.908 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | ARG | 1 | 0.811 | 0.909 | 26.216 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | MET | 0 | -0.009 | -0.007 | 27.431 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | ASP | -1 | -0.823 | -0.890 | 27.288 | 0.922 | 0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | PRO | 0 | 0.014 | -0.008 | 27.817 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | ASP | -1 | -0.793 | -0.885 | 25.402 | 1.052 | 1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | VAL | 0 | -0.032 | 0.000 | 22.394 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | PRO | 0 | -0.010 | 0.012 | 19.432 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | LEU | 0 | -0.005 | 0.005 | 22.088 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | ILE | 0 | 0.019 | 0.015 | 18.410 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | ASN | 0 | 0.037 | 0.006 | 21.685 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | PRO | 0 | 0.014 | 0.011 | 17.370 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | GLU | -1 | -0.735 | -0.859 | 19.446 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | ILE | 0 | -0.056 | -0.023 | 21.699 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | ASN | 0 | 0.012 | -0.015 | 22.711 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 126 | TRP | 0 | 0.051 | 0.041 | 17.750 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 127 | GLU | -1 | -0.841 | -0.935 | 19.071 | 0.755 | 0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 128 | HIS | 0 | -0.039 | -0.027 | 21.389 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 129 | LEU | 0 | -0.004 | -0.009 | 15.138 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 130 | GLU | -1 | -0.857 | -0.916 | 18.632 | 1.433 | 1.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 131 | LEU | 0 | -0.024 | -0.003 | 20.367 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 132 | LEU | 0 | -0.041 | -0.024 | 15.981 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 133 | LYS | 1 | 0.808 | 0.902 | 18.488 | -1.519 | -1.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 134 | PHE | 0 | 0.035 | 0.018 | 20.083 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 135 | GLN | 0 | -0.046 | -0.028 | 20.563 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 136 | LYS | 1 | 0.889 | 0.936 | 16.271 | -3.107 | -3.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 137 | GLU | -1 | -0.916 | -0.960 | 22.728 | 1.282 | 1.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 138 | ARG | 1 | 0.815 | 0.898 | 25.995 | -1.178 | -1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 139 | LYS | 1 | 0.805 | 0.898 | 25.232 | -1.111 | -1.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 140 | GLY | 0 | 0.007 | 0.029 | 26.749 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 141 | TRP | 0 | -0.068 | -0.046 | 22.247 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 142 | LYS | 1 | 0.976 | 0.995 | 20.175 | -1.758 | -1.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 143 | GLY | 0 | 0.006 | 0.017 | 17.522 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 144 | ILE | 0 | -0.034 | -0.023 | 15.378 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 145 | LEU | 0 | -0.006 | 0.005 | 17.750 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 146 | VAL | 0 | 0.040 | 0.012 | 16.426 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 147 | LYS | 1 | 0.799 | 0.905 | 19.245 | -0.989 | -0.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 148 | ASN | 0 | -0.014 | -0.003 | 19.149 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 149 | PRO | 0 | 0.008 | -0.001 | 22.795 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 150 | ASN | 0 | -0.061 | -0.049 | 26.332 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 151 | CYS | 0 | -0.013 | 0.014 | 27.677 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 152 | THR | 0 | -0.003 | -0.020 | 28.707 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 153 | ALA | 0 | 0.023 | 0.011 | 29.962 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 154 | ALA | 0 | 0.008 | 0.010 | 25.678 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 155 | ILE | 0 | -0.021 | -0.005 | 27.488 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 156 | MET | 0 | -0.007 | -0.004 | 29.479 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 157 | SER | 0 | -0.004 | -0.007 | 27.942 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 158 | MET | 0 | -0.028 | 0.012 | 24.181 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 159 | PRO | 0 | -0.002 | -0.012 | 28.879 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 160 | ILE | 0 | 0.002 | -0.002 | 32.145 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 161 | LYS | 1 | 0.959 | 0.993 | 26.838 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 162 | PRO | 0 | -0.033 | -0.019 | 29.573 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 163 | LEU | 0 | -0.010 | -0.003 | 31.641 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 164 | ILE | 0 | 0.022 | 0.020 | 32.198 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 165 | GLU | -1 | -0.924 | -0.947 | 34.791 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 166 | ILE | 0 | 0.031 | 0.006 | 37.674 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 167 | ALA | 0 | -0.029 | -0.006 | 36.791 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 168 | THR | 0 | -0.036 | -0.026 | 36.816 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 169 | LYS | 1 | 0.900 | 0.951 | 39.244 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 170 | SER | 0 | -0.009 | -0.002 | 42.249 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 171 | LYS | 1 | 0.812 | 0.927 | 42.904 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 172 | ILE | 0 | -0.004 | -0.012 | 38.409 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 173 | ILE | 0 | -0.004 | -0.003 | 42.384 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 174 | ILE | 0 | -0.005 | -0.007 | 37.053 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 175 | THR | 0 | -0.015 | -0.007 | 40.991 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 176 | THR | 0 | -0.010 | -0.014 | 36.416 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 177 | LEU | 0 | 0.014 | 0.008 | 38.450 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 178 | GLN | 0 | -0.002 | -0.014 | 34.908 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 179 | ALA | 0 | 0.061 | 0.031 | 34.171 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 180 | VAL | 0 | 0.016 | 0.000 | 36.088 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 181 | SER | 0 | 0.009 | -0.016 | 31.839 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 182 | GLY | 0 | -0.039 | -0.017 | 32.095 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 183 | ALA | 0 | -0.048 | -0.018 | 33.174 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 184 | GLY | 0 | 0.005 | 0.000 | 32.346 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 185 | TYR | 0 | 0.014 | -0.027 | 33.182 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 186 | ASN | 0 | -0.005 | -0.009 | 34.905 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 187 | GLY | 0 | -0.007 | 0.023 | 37.093 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 188 | ILE | 0 | -0.013 | -0.014 | 38.425 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 189 | SER | 0 | 0.006 | 0.012 | 41.357 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 190 | PHE | 0 | 0.066 | 0.016 | 44.166 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 191 | MET | 0 | 0.033 | 0.004 | 45.323 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 192 | ALA | 0 | -0.004 | 0.020 | 45.477 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 193 | ILE | 0 | -0.044 | -0.030 | 42.380 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 194 | GLU | -1 | -0.900 | -0.961 | 45.666 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 195 | GLY | 0 | 0.000 | 0.014 | 47.366 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 196 | ASN | 0 | -0.065 | -0.020 | 47.910 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 197 | ILE | 0 | -0.021 | -0.029 | 45.599 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 198 | ILE | 0 | -0.007 | 0.008 | 44.022 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 199 | PRO | 0 | -0.024 | -0.008 | 44.304 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 200 | TYR | 0 | 0.069 | 0.021 | 43.951 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 201 | ILE | 0 | -0.001 | 0.004 | 37.507 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 202 | LYS | 1 | 0.968 | 0.983 | 39.486 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 203 | GLY | 0 | 0.017 | 0.004 | 38.299 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 204 | GLU | -1 | -0.826 | -0.884 | 34.383 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 205 | GLU | -1 | -0.801 | -0.901 | 36.530 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 206 | ASP | -1 | -0.821 | -0.903 | 38.341 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 207 | LYS | 1 | 0.918 | 0.973 | 32.986 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 208 | ILE | 0 | -0.011 | -0.001 | 33.764 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 209 | ALA | 0 | 0.069 | 0.039 | 34.448 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 210 | LYS | 1 | 0.853 | 0.909 | 34.533 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 211 | GLU | -1 | -0.732 | -0.868 | 29.462 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 212 | LEU | 0 | -0.030 | -0.005 | 30.441 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 213 | THR | 0 | -0.010 | 0.011 | 32.020 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 214 | LYS | 1 | 0.812 | 0.899 | 26.290 | -0.807 | -0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 215 | LEU | 0 | -0.009 | -0.016 | 25.651 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 216 | ASN | 0 | -0.065 | -0.054 | 27.469 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 217 | GLY | 0 | 0.021 | 0.030 | 29.763 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 218 | LYS | 1 | 0.865 | 0.940 | 28.748 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 219 | LEU | 0 | -0.015 | 0.005 | 23.555 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 220 | GLU | -1 | -0.893 | -0.970 | 27.665 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 221 | ASN | 0 | 0.002 | -0.004 | 30.136 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 222 | ASN | 0 | 0.003 | 0.012 | 26.449 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 223 | GLN | 0 | 0.028 | 0.018 | 26.986 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 224 | ILE | 0 | 0.009 | 0.013 | 25.353 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 225 | ILE | 0 | 0.004 | 0.010 | 29.134 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 226 | PRO | 0 | -0.013 | -0.019 | 32.156 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 227 | ALA | 0 | 0.010 | 0.010 | 33.005 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 228 | ASN | 0 | -0.033 | -0.017 | 34.824 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 229 | LEU | 0 | 0.007 | -0.003 | 34.066 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 230 | ASP | -1 | -0.801 | -0.896 | 38.400 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 231 | SER | 0 | -0.030 | -0.025 | 38.503 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 232 | THR | 0 | -0.014 | 0.004 | 40.833 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 233 | VAL | 0 | -0.018 | -0.011 | 38.384 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 234 | THR | 0 | -0.019 | 0.003 | 41.608 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 235 | SER | 0 | -0.038 | -0.034 | 38.746 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 236 | ILE | 0 | -0.010 | 0.000 | 40.918 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 237 | ARG | 1 | 0.858 | 0.936 | 35.841 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 238 | VAL | 0 | 0.053 | 0.021 | 40.152 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 239 | PRO | 0 | 0.049 | 0.037 | 40.676 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 240 | THR | 0 | -0.018 | -0.003 | 36.308 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 241 | ARG | 1 | 0.948 | 0.967 | 35.392 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 242 | VAL | 0 | 0.003 | -0.001 | 29.808 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 243 | GLY | 0 | 0.018 | 0.012 | 32.043 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 244 | HIS | 0 | -0.033 | -0.018 | 32.239 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 245 | MET | 0 | 0.019 | 0.005 | 33.453 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 246 | GLY | 0 | 0.014 | -0.006 | 36.244 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 247 | VAL | 0 | -0.039 | -0.002 | 37.665 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 248 | ILE | 0 | 0.015 | -0.003 | 35.363 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 249 | ASN | 0 | -0.027 | -0.018 | 39.958 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 250 | ILE | 0 | 0.027 | 0.012 | 38.209 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 251 | VAL | 0 | -0.020 | -0.009 | 42.812 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 252 | THR | 0 | 0.009 | 0.021 | 43.844 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 253 | ASN | 0 | 0.002 | -0.020 | 46.285 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 254 | GLU | -1 | -0.905 | -0.954 | 44.160 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 255 | ARG | 1 | 0.908 | 0.949 | 48.059 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 256 | ILE | 0 | 0.049 | 0.036 | 42.713 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 257 | ASN | 0 | 0.019 | 0.009 | 43.496 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 258 | ILE | 0 | 0.065 | 0.016 | 42.292 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 259 | GLU | -1 | -0.808 | -0.891 | 41.001 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 260 | GLU | -1 | -0.841 | -0.917 | 39.239 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 261 | ILE | 0 | 0.002 | 0.022 | 37.692 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 262 | LYS | 1 | 0.810 | 0.889 | 36.350 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 263 | LYS | 1 | 0.820 | 0.901 | 35.025 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 264 | THR | 0 | -0.014 | -0.025 | 33.497 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 265 | LEU | 0 | -0.031 | -0.009 | 31.828 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 266 | LYS | 1 | 0.958 | 0.985 | 30.421 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 267 | ASN | 0 | -0.039 | -0.020 | 29.358 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 268 | PHE | 0 | -0.019 | 0.003 | 25.528 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 269 | LYS | 1 | 0.877 | 0.928 | 23.072 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 270 | SER | 0 | 0.019 | 0.009 | 21.509 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 271 | LEU | 0 | 0.038 | 0.033 | 14.966 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 272 | PRO | 0 | 0.018 | -0.012 | 15.719 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 273 | GLN | 0 | -0.010 | -0.017 | 16.369 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 274 | GLN | 0 | -0.065 | -0.035 | 17.975 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 275 | LYS | 1 | 0.849 | 0.912 | 12.746 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 276 | ASN | 0 | -0.079 | -0.025 | 13.052 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 277 | LEU | 0 | 0.028 | 0.031 | 10.360 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 278 | PRO | 0 | -0.019 | -0.011 | 9.447 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 279 | THR | 0 | -0.061 | -0.058 | 12.676 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 280 | ALA | 0 | -0.012 | -0.012 | 15.530 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 281 | PRO | 0 | -0.060 | 0.007 | 17.381 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 282 | LYS | 1 | 0.977 | 0.953 | 18.224 | 1.674 | 1.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 283 | GLN | 0 | -0.060 | -0.041 | 21.923 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 284 | PRO | 0 | 0.011 | 0.012 | 23.177 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 285 | ILE | 0 | -0.021 | -0.006 | 24.933 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 286 | ILE | 0 | 0.033 | 0.027 | 27.765 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 287 | VAL | 0 | -0.040 | -0.023 | 30.791 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 288 | ARG | 1 | 0.823 | 0.903 | 33.898 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 289 | ASP | -1 | -0.855 | -0.927 | 37.293 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 290 | GLU | -1 | -0.824 | -0.898 | 39.347 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 291 | GLU | -1 | -0.838 | -0.920 | 42.125 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 292 | ASP | -1 | -0.893 | -0.959 | 42.966 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 293 | ARG | 1 | 0.763 | 0.887 | 35.983 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 294 | PRO | 0 | -0.016 | -0.016 | 35.638 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 295 | GLN | 0 | 0.000 | -0.029 | 37.197 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 296 | PRO | 0 | -0.008 | -0.013 | 35.405 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 297 | ILE | 0 | -0.002 | -0.014 | 34.929 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 298 | ILE | 0 | -0.029 | 0.008 | 35.442 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 299 | ASP | -1 | -0.758 | -0.864 | 32.734 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 300 | VAL | 0 | -0.012 | 0.007 | 30.229 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 301 | ASN | 0 | 0.001 | -0.012 | 27.910 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 302 | ALA | 0 | 0.013 | 0.019 | 26.860 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 303 | GLU | -1 | -0.786 | -0.900 | 22.679 | -0.892 | -0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 304 | SER | 0 | -0.006 | 0.000 | 21.278 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 305 | GLY | 0 | 0.019 | 0.017 | 23.175 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 306 | MET | 0 | -0.005 | 0.010 | 18.799 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 307 | ALA | 0 | -0.028 | 0.003 | 22.918 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 308 | VAL | 0 | -0.034 | -0.013 | 25.610 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 309 | THR | 0 | -0.024 | -0.011 | 28.890 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 310 | VAL | 0 | 0.002 | -0.015 | 32.130 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 311 | GLY | 0 | 0.031 | 0.015 | 34.961 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 312 | ARG | 1 | 0.868 | 0.925 | 38.626 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 313 | ILE | 0 | -0.003 | 0.012 | 37.224 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 314 | ARG | 1 | 0.821 | 0.876 | 41.727 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 315 | HIS | 0 | -0.005 | -0.021 | 44.888 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 316 | GLU | -1 | -0.790 | -0.856 | 46.963 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 317 | ASN | 0 | -0.011 | -0.010 | 50.082 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 318 | ASN | 0 | -0.012 | 0.002 | 49.755 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 319 | VAL | 0 | 0.020 | 0.019 | 46.049 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 320 | LEU | 0 | -0.009 | 0.004 | 40.356 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 321 | ARG | 1 | 0.878 | 0.943 | 42.785 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 322 | LEU | 0 | -0.007 | -0.009 | 36.558 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 323 | VAL | 0 | 0.014 | 0.004 | 38.544 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 324 | VAL | 0 | 0.011 | 0.006 | 32.413 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 325 | LEU | 0 | 0.010 | 0.005 | 32.710 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 326 | GLY | 0 | 0.067 | 0.024 | 29.357 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 327 | ASP | -1 | -0.789 | -0.890 | 26.520 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 328 | ASN | 0 | 0.012 | -0.008 | 27.108 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 329 | LEU | 0 | -0.038 | -0.025 | 26.232 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 330 | VAL | 0 | -0.023 | -0.016 | 21.443 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 331 | ARG | 1 | 0.798 | 0.857 | 21.685 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 332 | GLY | 0 | -0.043 | -0.019 | 24.258 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 333 | ALA | 0 | 0.008 | -0.015 | 23.372 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 334 | ALA | 0 | 0.014 | 0.010 | 20.436 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 335 | GLY | 0 | 0.033 | -0.002 | 18.422 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 336 | ILE | 0 | -0.004 | 0.008 | 17.667 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 337 | THR | 0 | 0.001 | 0.000 | 17.057 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 338 | ILE | 0 | -0.022 | -0.009 | 13.007 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 339 | LEU | 0 | 0.015 | 0.009 | 13.067 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 340 | THR | 0 | -0.005 | -0.025 | 13.910 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 341 | VAL | 0 | 0.028 | 0.018 | 9.603 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 342 | GLU | -1 | -0.795 | -0.853 | 9.220 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 343 | VAL | 0 | 0.015 | -0.002 | 9.841 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 344 | MET | 0 | -0.016 | -0.001 | 11.159 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 346 | GLU | -1 | -0.875 | -0.925 | 7.978 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 347 | LEU | 0 | -0.059 | -0.038 | 9.695 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 348 | GLY | 0 | -0.020 | 0.001 | 9.126 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 349 | TYR | 0 | -0.042 | -0.030 | 10.184 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 350 | ILE | -1 | -0.942 | -0.966 | 5.426 | 9.025 | 9.025 | 0.000 | 0.000 | 0.000 | 0.000 |