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: 92M82
Calculation Name: 4OO3-A-Xray549
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4OO3
Chain ID: A
UniProt ID: A7ABT3
Base Structure: X-ray
Registration Date: 2025-10-12
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 439 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8263653.033482 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8090978.939816 |
| FMO2-HF: Total energy | -172674.093666 |
| FMO2-MP2: Total energy | -173181.22477 |
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:27:GLU)
Summations of interaction energy for
fragment #1(A:27:GLU)
| 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. |
| -6.802 | -3.746 | 0.254 | -1.624 | -1.687 | -0.01 |
Interaction energy analysis for fragmet #1(A:27:GLU)
| 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 | 29 | PHE | 0 | -0.050 | -0.022 | 2.857 | -4.302 | -1.459 | 0.254 | -1.592 | -1.505 | -0.010 |
| 4 | A | 30 | THR | 0 | -0.031 | -0.037 | 4.045 | 1.392 | 1.605 | 0.000 | -0.032 | -0.182 | 0.000 |
| 5 | A | 31 | GLY | 0 | 0.008 | -0.012 | 6.835 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 32 | ALA | 0 | -0.043 | -0.007 | 6.939 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 33 | PRO | 0 | 0.000 | -0.025 | 8.898 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 34 | GLY | 0 | 0.000 | 0.018 | 10.510 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 35 | GLU | -1 | -0.728 | -0.834 | 6.153 | -3.682 | -3.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 36 | VAL | 0 | -0.004 | 0.003 | 7.987 | -1.012 | -1.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 37 | LYS | 1 | 0.883 | 0.942 | 8.684 | 4.683 | 4.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 38 | LEU | 0 | 0.048 | 0.021 | 13.002 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 39 | ILE | 0 | -0.004 | 0.006 | 15.541 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 40 | THR | 0 | 0.012 | 0.005 | 18.557 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 41 | LEU | 0 | -0.008 | -0.006 | 22.044 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 42 | ASP | -1 | -0.823 | -0.893 | 23.902 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 43 | PRO | 0 | -0.046 | -0.004 | 26.555 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 44 | GLY | 0 | 0.067 | 0.003 | 28.246 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 45 | HIS | 0 | -0.002 | 0.003 | 30.062 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 46 | PHE | 0 | -0.015 | -0.009 | 29.841 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 47 | HIS | 1 | 0.798 | 0.845 | 27.382 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 48 | ALA | 0 | 0.008 | 0.029 | 25.122 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 49 | ALA | 0 | 0.040 | 0.011 | 24.350 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 50 | LEU | 0 | -0.075 | -0.025 | 25.455 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 51 | VAL | 0 | 0.042 | 0.024 | 19.783 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 52 | GLN | 0 | -0.035 | -0.033 | 20.814 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 53 | LYS | 1 | 0.838 | 0.934 | 22.669 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 54 | VAL | 0 | 0.054 | 0.017 | 21.800 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 55 | SER | 0 | 0.017 | 0.008 | 20.607 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 56 | TYR | 0 | -0.023 | -0.008 | 16.652 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 57 | PRO | 0 | 0.024 | 0.001 | 14.962 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 58 | GLN | 0 | -0.029 | -0.025 | 9.933 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 59 | VAL | 0 | -0.053 | -0.009 | 11.489 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 60 | SER | 0 | -0.050 | -0.037 | 13.109 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 61 | LYS | 1 | 0.960 | 0.971 | 14.654 | 1.031 | 1.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 62 | ASP | -1 | -0.870 | -0.905 | 16.880 | -1.202 | -1.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 63 | VAL | 0 | -0.006 | 0.007 | 16.867 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 64 | TYR | 0 | 0.008 | -0.001 | 15.746 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 65 | VAL | 0 | 0.000 | 0.010 | 20.255 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 66 | TYR | 0 | -0.014 | -0.031 | 19.540 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 67 | ALA | 0 | 0.015 | 0.003 | 24.740 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 68 | PRO | 0 | 0.047 | 0.029 | 28.327 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 69 | THR | 0 | 0.013 | -0.002 | 31.833 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 70 | GLY | 0 | 0.020 | 0.011 | 34.133 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 71 | PHE | 0 | 0.014 | -0.004 | 34.989 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 72 | ASP | -1 | -0.819 | -0.899 | 32.926 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 73 | VAL | 0 | 0.025 | 0.011 | 28.976 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 74 | ASP | -1 | -0.882 | -0.947 | 31.380 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 75 | GLU | -1 | -0.913 | -0.949 | 34.080 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 76 | HIS | 0 | -0.066 | -0.032 | 25.113 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 77 | LEU | 0 | 0.051 | 0.018 | 27.748 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 78 | LYS | 1 | 0.803 | 0.892 | 30.219 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 79 | ARG | 1 | 0.892 | 0.961 | 30.207 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 80 | ILE | 0 | 0.009 | 0.025 | 24.871 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 81 | GLN | 0 | 0.040 | 0.021 | 28.098 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 82 | GLY | 0 | 0.016 | 0.020 | 30.392 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 83 | PHE | 0 | -0.036 | -0.037 | 26.539 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 84 | ASN | 0 | 0.005 | 0.032 | 26.007 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 85 | THR | 0 | -0.082 | -0.057 | 28.755 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 86 | ARG | 1 | 0.741 | 0.890 | 26.686 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 87 | ALA | 0 | 0.003 | -0.009 | 32.687 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 88 | GLU | -1 | -0.899 | -0.952 | 32.547 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 89 | ASN | 0 | -0.032 | -0.017 | 27.486 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 90 | PRO | 0 | 0.003 | 0.022 | 27.827 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 91 | THR | 0 | -0.039 | -0.038 | 23.907 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 92 | ALA | 0 | -0.022 | -0.028 | 22.638 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 93 | TRP | 0 | -0.095 | -0.046 | 17.981 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 94 | ASN | 0 | -0.044 | -0.034 | 21.375 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 95 | GLU | -1 | -0.744 | -0.887 | 21.844 | -1.155 | -1.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 96 | ILE | 0 | -0.034 | -0.012 | 19.831 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 97 | VAL | 0 | -0.024 | -0.019 | 23.028 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 98 | TYR | 0 | -0.077 | -0.060 | 24.703 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 99 | THR | 0 | -0.030 | -0.035 | 26.436 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 100 | GLY | 0 | 0.040 | 0.024 | 29.713 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 101 | ASP | -1 | -0.907 | -0.958 | 30.449 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 102 | ASP | -1 | -0.783 | -0.845 | 28.495 | -0.854 | -0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 103 | TYR | 0 | -0.047 | -0.032 | 26.490 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 104 | LEU | 0 | 0.022 | 0.006 | 23.364 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 105 | GLU | -1 | -0.959 | -0.972 | 23.238 | -0.993 | -0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 106 | LYS | 1 | 0.868 | 0.907 | 22.895 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 107 | MET | 0 | -0.026 | 0.017 | 19.105 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 108 | LEU | 0 | 0.001 | -0.006 | 18.657 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 109 | ALA | 0 | -0.057 | -0.014 | 18.465 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 110 | GLU | -1 | -0.861 | -0.910 | 18.245 | -1.483 | -1.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 111 | LYS | 1 | 0.837 | 0.919 | 13.599 | 2.216 | 2.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 112 | LYS | 1 | 0.865 | 0.931 | 13.365 | 1.109 | 1.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 113 | GLY | 0 | 0.010 | -0.011 | 12.757 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 114 | ASN | 0 | -0.003 | -0.003 | 7.794 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 115 | VAL | 0 | 0.034 | 0.024 | 11.384 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 116 | MET | 0 | -0.045 | -0.002 | 14.083 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 117 | ILE | 0 | 0.020 | 0.014 | 17.872 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 118 | GLN | 0 | 0.051 | 0.006 | 20.791 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 119 | ALA | 0 | 0.009 | -0.003 | 24.100 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 120 | GLY | 0 | 0.020 | 0.005 | 27.223 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 121 | ASN | 0 | -0.004 | 0.002 | 30.350 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 122 | ASN | 0 | 0.047 | 0.001 | 31.319 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 123 | GLY | 0 | -0.023 | -0.001 | 32.155 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 124 | LYS | 1 | 0.881 | 0.954 | 30.353 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 125 | LYS | 1 | 0.840 | 0.947 | 26.824 | 0.810 | 0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 126 | THR | 0 | -0.007 | -0.019 | 26.403 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 127 | GLU | -1 | -0.847 | -0.932 | 25.794 | -0.988 | -0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 128 | TYR | 0 | -0.060 | -0.055 | 24.021 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 129 | ILE | 0 | -0.005 | 0.017 | 21.584 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 130 | LYS | 1 | 0.889 | 0.926 | 20.788 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 131 | LYS | 1 | 0.944 | 0.974 | 20.550 | 0.966 | 0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 132 | THR | 0 | -0.027 | -0.032 | 17.119 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 133 | LEU | 0 | 0.026 | 0.016 | 16.279 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 134 | GLU | -1 | -0.890 | -0.958 | 15.917 | -1.452 | -1.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 135 | ALA | 0 | -0.086 | -0.053 | 15.946 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 136 | GLY | 0 | -0.038 | -0.009 | 12.090 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 137 | ILE | 0 | -0.046 | -0.011 | 11.382 | -0.733 | -0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 138 | ASN | 0 | 0.029 | 0.007 | 10.232 | 0.691 | 0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 139 | VAL | 0 | -0.017 | -0.021 | 14.300 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 140 | LEU | 0 | 0.011 | 0.021 | 17.903 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 141 | SER | 0 | 0.012 | -0.025 | 19.730 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 142 | ASP | -1 | -0.825 | -0.899 | 23.453 | -0.642 | -0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 143 | LYS | 1 | 0.827 | 0.946 | 26.534 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 144 | PRO | 0 | -0.016 | -0.009 | 29.133 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 145 | MET | 0 | -0.014 | -0.021 | 23.989 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 146 | ALA | 0 | -0.026 | -0.004 | 28.416 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 147 | ILE | 0 | 0.034 | 0.022 | 31.524 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 148 | ASN | 0 | 0.056 | 0.033 | 34.955 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 149 | SER | 0 | 0.079 | 0.002 | 34.935 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 150 | GLN | 0 | -0.067 | -0.024 | 34.051 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 151 | SER | 0 | 0.027 | -0.012 | 31.323 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 152 | PHE | 0 | 0.039 | 0.014 | 30.204 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 153 | LYS | 1 | 0.972 | 0.985 | 29.994 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 154 | LEU | 0 | 0.002 | 0.003 | 27.307 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 155 | LEU | 0 | 0.042 | 0.027 | 24.977 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 156 | GLU | -1 | -0.851 | -0.902 | 25.236 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 157 | GLU | -1 | -0.883 | -0.930 | 24.118 | -0.911 | -0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 158 | CYS | 0 | -0.066 | -0.017 | 22.018 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 159 | PHE | 0 | 0.058 | 0.005 | 20.524 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 160 | ALA | 0 | -0.040 | -0.010 | 20.325 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 161 | ILE | 0 | -0.021 | -0.018 | 17.642 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 162 | ALA | 0 | 0.008 | 0.005 | 16.208 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 163 | LYS | 1 | 0.933 | 0.964 | 15.352 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 164 | GLN | 0 | -0.051 | -0.025 | 16.175 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 165 | LYS | 1 | 0.847 | 0.930 | 12.456 | 2.361 | 2.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 166 | ASN | 0 | -0.078 | -0.021 | 10.530 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 167 | ILE | 0 | -0.016 | 0.024 | 10.502 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 168 | MET | 0 | -0.017 | -0.004 | 12.739 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 169 | LEU | 0 | -0.010 | 0.000 | 15.272 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 170 | TYR | 0 | -0.055 | -0.054 | 18.827 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 171 | ASP | -1 | -0.702 | -0.844 | 20.832 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 172 | ILE | 0 | 0.025 | 0.010 | 23.169 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 173 | MET | 0 | -0.072 | 0.009 | 25.343 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 174 | THR | 0 | -0.025 | -0.051 | 27.771 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 175 | GLU | -1 | -0.848 | -0.906 | 28.951 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 176 | ARG | 1 | 0.762 | 0.832 | 25.247 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 177 | ASN | 0 | -0.049 | -0.024 | 26.124 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 178 | GLU | -1 | -0.819 | -0.878 | 30.320 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 179 | ILE | 0 | 0.011 | 0.008 | 34.077 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 180 | THR | 0 | -0.068 | -0.063 | 36.034 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 181 | THR | 0 | 0.030 | -0.003 | 33.798 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 182 | MET | 0 | -0.075 | -0.033 | 30.383 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 183 | LEU | 0 | 0.003 | 0.001 | 34.700 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 184 | GLN | 0 | -0.041 | -0.019 | 38.147 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 185 | ARG | 1 | 0.818 | 0.890 | 29.768 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 186 | GLU | -1 | -0.828 | -0.906 | 35.267 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 187 | LEU | 0 | 0.010 | 0.004 | 37.463 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 188 | SER | 0 | -0.043 | -0.027 | 38.759 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 189 | THR | 0 | -0.067 | -0.041 | 35.937 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 190 | ILE | 0 | 0.001 | 0.016 | 39.315 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 191 | PRO | 0 | -0.008 | -0.014 | 41.883 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 192 | ALA | 0 | -0.020 | -0.017 | 44.994 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 193 | VAL | 0 | 0.038 | 0.022 | 44.995 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 194 | TYR | 0 | 0.058 | 0.020 | 43.392 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 195 | GLY | 0 | -0.037 | -0.008 | 46.387 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 196 | GLU | -1 | -0.980 | -0.996 | 45.188 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 197 | GLN | 0 | 0.029 | 0.027 | 42.224 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 198 | LEU | 0 | -0.011 | 0.004 | 44.816 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 199 | LYS | 1 | 0.968 | 0.975 | 44.314 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 200 | GLY | 0 | 0.047 | 0.027 | 47.654 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 201 | SER | 0 | -0.076 | -0.060 | 50.266 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 202 | PRO | 0 | 0.004 | -0.019 | 50.213 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 203 | GLU | -1 | -0.872 | -0.911 | 51.352 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 204 | GLU | -1 | -0.935 | -0.963 | 52.997 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 205 | PRO | 0 | -0.026 | -0.008 | 47.428 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 206 | ALA | 0 | -0.003 | -0.006 | 46.671 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 207 | ILE | 0 | 0.015 | 0.012 | 40.744 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 208 | VAL | 0 | 0.016 | 0.011 | 44.643 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 209 | LYS | 1 | 0.825 | 0.904 | 38.203 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 210 | GLU | -1 | -0.841 | -0.923 | 43.213 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 211 | SER | 0 | -0.010 | -0.005 | 41.821 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 212 | VAL | 0 | -0.031 | -0.003 | 44.064 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 213 | HIS | 0 | 0.038 | 0.023 | 39.065 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 214 | HIS | 0 | -0.071 | -0.042 | 43.626 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 215 | LEU | 0 | 0.016 | 0.013 | 42.565 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 216 | PHE | 0 | 0.036 | 0.028 | 42.926 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 217 | LYS | 1 | 0.828 | 0.917 | 41.218 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 218 | LEU | 0 | -0.012 | 0.001 | 44.745 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 219 | VAL | 0 | -0.001 | -0.009 | 39.509 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 220 | ASP | -1 | -0.902 | -0.950 | 42.795 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 221 | ASN | 0 | -0.058 | -0.030 | 44.539 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 222 | LYS | 1 | 0.989 | 1.003 | 39.773 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 223 | PRO | 0 | 0.013 | -0.014 | 44.271 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 224 | LEU | 0 | -0.037 | -0.002 | 38.384 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 225 | THR | 0 | -0.034 | -0.009 | 40.728 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 226 | ARG | 1 | 0.810 | 0.910 | 38.298 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 227 | PRO | 0 | 0.041 | 0.035 | 35.761 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 228 | VAL | 0 | 0.032 | -0.001 | 38.929 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 229 | TRP | 0 | -0.051 | -0.037 | 33.442 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 230 | TYR | 0 | 0.015 | -0.004 | 36.575 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 231 | LEU | 0 | -0.017 | -0.018 | 39.304 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 232 | ASP | -1 | -0.734 | -0.840 | 41.059 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 233 | VAL | 0 | 0.021 | 0.017 | 40.358 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 234 | ASN | 0 | -0.085 | -0.048 | 39.922 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 235 | GLN | 0 | -0.053 | -0.035 | 36.615 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 236 | GLN | 0 | 0.019 | 0.010 | 35.276 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 237 | GLY | 0 | 0.017 | 0.020 | 36.138 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 238 | GLU | -1 | -0.747 | -0.874 | 38.061 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 239 | GLY | 0 | 0.028 | 0.001 | 39.577 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 240 | ILE | 0 | -0.018 | -0.003 | 40.376 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 241 | VAL | 0 | -0.021 | 0.010 | 36.292 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 242 | ASP | -1 | -0.808 | -0.881 | 35.086 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 243 | VAL | 0 | -0.020 | -0.018 | 34.971 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 244 | THR | 0 | -0.002 | -0.024 | 36.698 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 245 | THR | 0 | 0.009 | -0.004 | 31.416 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 246 | HIS | 0 | 0.020 | -0.002 | 30.626 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 247 | LEU | 0 | -0.027 | -0.003 | 33.928 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 248 | VAL | 0 | 0.032 | 0.010 | 34.786 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 249 | ASP | -1 | -0.782 | -0.877 | 29.641 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 250 | LEU | 0 | 0.014 | 0.015 | 32.798 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 251 | VAL | 0 | 0.008 | 0.005 | 34.719 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 252 | GLN | 0 | -0.057 | -0.037 | 31.303 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 253 | TRP | 0 | 0.011 | 0.001 | 28.036 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 254 | GLU | -1 | -0.749 | -0.850 | 32.541 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 255 | ALA | 0 | 0.031 | 0.017 | 35.817 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 256 | PHE | 0 | -0.096 | -0.047 | 34.901 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 257 | PRO | 0 | 0.039 | 0.017 | 32.653 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 258 | ASP | -1 | -0.859 | -0.915 | 28.176 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 259 | GLN | 0 | 0.006 | 0.018 | 29.073 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 260 | ILE | 0 | -0.006 | -0.006 | 26.594 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 261 | ILE | 0 | -0.017 | 0.003 | 29.915 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 262 | ASP | -1 | -0.831 | -0.920 | 31.307 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 263 | TYR | 0 | -0.062 | -0.072 | 30.680 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 264 | ARG | 1 | 0.890 | 0.959 | 29.983 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 265 | LYS | 1 | 0.809 | 0.895 | 35.148 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 266 | ASP | -1 | -0.833 | -0.919 | 35.194 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 267 | ILE | 0 | -0.027 | -0.004 | 36.112 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 268 | GLU | -1 | -0.845 | -0.905 | 39.196 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 269 | LEU | 0 | -0.012 | -0.011 | 40.107 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 270 | ILE | 0 | -0.087 | -0.036 | 43.999 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 271 | ASP | -1 | -0.777 | -0.884 | 47.029 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 272 | ALA | 0 | -0.006 | 0.003 | 45.240 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 273 | ASN | 0 | -0.073 | -0.026 | 46.994 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 274 | ARG | 1 | 0.896 | 0.929 | 45.737 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 275 | TRP | 0 | 0.004 | 0.007 | 47.795 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 276 | THR | 0 | -0.011 | -0.004 | 48.289 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 277 | THR | 0 | -0.035 | -0.011 | 47.987 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 278 | SER | 0 | -0.033 | -0.024 | 50.179 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 279 | ILE | 0 | -0.043 | -0.020 | 48.271 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 280 | SER | 0 | 0.005 | -0.023 | 51.742 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 281 | PRO | 0 | 0.073 | 0.024 | 52.566 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 282 | GLU | -1 | -0.863 | -0.920 | 52.725 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 283 | GLU | -1 | -0.896 | -0.937 | 50.801 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 284 | PHE | 0 | 0.024 | -0.003 | 46.039 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 285 | LYS | 1 | 0.824 | 0.915 | 47.738 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 286 | GLN | 0 | -0.029 | 0.007 | 48.456 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 287 | VAL | 0 | -0.039 | -0.016 | 43.480 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 288 | THR | 0 | 0.014 | -0.007 | 43.348 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 289 | GLY | 0 | 0.006 | 0.021 | 44.003 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 290 | THR | 0 | -0.053 | -0.033 | 44.759 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 291 | ASP | -1 | -0.836 | -0.915 | 47.314 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 292 | ALA | 0 | -0.014 | 0.016 | 49.991 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 293 | TYR | 0 | 0.000 | -0.040 | 49.700 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 294 | PRO | 0 | -0.038 | -0.021 | 45.549 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 295 | ASP | -1 | -0.924 | -0.956 | 47.315 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 296 | PHE | 0 | 0.008 | -0.005 | 42.191 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 297 | LEU | 0 | 0.018 | 0.006 | 44.526 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 298 | LYS | 1 | 0.920 | 0.960 | 47.203 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 299 | LYS | 1 | 0.744 | 0.864 | 44.122 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 300 | ASP | -1 | -0.840 | -0.896 | 46.800 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 301 | VAL | 0 | -0.054 | -0.024 | 50.255 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 302 | GLU | -1 | -0.837 | -0.906 | 53.369 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 303 | ASN | 0 | -0.059 | -0.039 | 57.016 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 304 | ASP | -1 | -0.877 | -0.937 | 56.848 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 305 | THR | 0 | -0.031 | 0.006 | 54.935 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 306 | LEU | 0 | -0.002 | 0.009 | 47.312 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 307 | LYS | 1 | 0.826 | 0.902 | 51.091 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 308 | VAL | 0 | 0.075 | 0.036 | 44.495 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 309 | TYR | 0 | 0.043 | 0.026 | 45.561 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 310 | CYS | 0 | -0.017 | -0.014 | 43.028 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 311 | ASN | 0 | -0.016 | -0.034 | 43.661 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 312 | GLY | 0 | -0.005 | -0.011 | 44.840 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 313 | ASP | -1 | -0.923 | -0.948 | 44.652 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 314 | ILE | 0 | 0.023 | 0.005 | 40.408 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 315 | VAL | 0 | 0.004 | 0.007 | 44.640 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 316 | TYR | 0 | 0.034 | 0.009 | 38.266 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 317 | LYS | 1 | 0.868 | 0.929 | 43.479 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 318 | ILE | 0 | 0.034 | 0.016 | 35.929 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 319 | LYS | 1 | 0.874 | 0.928 | 35.451 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 320 | GLY | 0 | -0.042 | -0.016 | 40.611 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 321 | VAL | 0 | -0.037 | -0.008 | 42.342 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 322 | THR | 0 | -0.023 | -0.004 | 43.469 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 323 | ALA | 0 | -0.004 | -0.002 | 42.185 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 324 | LYS | 1 | 0.880 | 0.943 | 44.152 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 325 | VAL | 0 | -0.022 | -0.014 | 39.722 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 326 | SER | 0 | 0.020 | -0.006 | 42.965 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 327 | VAL | 0 | 0.000 | -0.004 | 40.307 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 328 | ILE | 0 | 0.015 | 0.012 | 43.662 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 329 | TRP | 0 | -0.007 | -0.009 | 38.586 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 330 | ASN | 0 | 0.044 | 0.039 | 45.208 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 331 | TYR | 0 | 0.066 | 0.006 | 46.903 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 332 | THR | 0 | -0.043 | -0.041 | 47.415 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 333 | PHE | 0 | 0.016 | 0.025 | 45.228 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 334 | PRO | 0 | 0.021 | 0.009 | 50.603 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 335 | LYS | 1 | 0.990 | 0.974 | 52.357 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 336 | GLY | 0 | 0.012 | 0.010 | 52.194 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 337 | GLY | 0 | -0.005 | 0.002 | 51.037 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 338 | GLY | 0 | 0.047 | 0.012 | 46.850 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 339 | ASP | -1 | -0.788 | -0.885 | 42.009 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 340 | THR | 0 | -0.030 | -0.012 | 44.842 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 341 | HIS | 0 | -0.010 | -0.013 | 41.604 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 342 | PHE | 0 | -0.012 | 0.003 | 44.543 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 343 | SER | 0 | 0.003 | -0.012 | 42.552 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 344 | VAL | 0 | 0.035 | 0.027 | 44.881 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 345 | MET | 0 | -0.059 | -0.009 | 40.083 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 346 | LYS | 1 | 0.924 | 0.973 | 44.836 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 347 | GLY | 0 | 0.065 | 0.031 | 47.132 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 348 | SER | 0 | -0.075 | -0.050 | 47.724 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 349 | LYS | 1 | 0.874 | 0.953 | 49.250 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 350 | ALA | 0 | 0.007 | 0.000 | 48.932 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 351 | ASP | -1 | -0.862 | -0.920 | 48.224 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 352 | LEU | 0 | -0.059 | -0.019 | 42.389 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 353 | VAL | 0 | 0.009 | -0.003 | 45.748 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 354 | ILE | 0 | 0.015 | 0.014 | 41.422 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 355 | ARG | 1 | 0.828 | 0.888 | 44.896 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 356 | GLN | 0 | 0.004 | 0.006 | 41.914 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 357 | GLY | 0 | 0.058 | 0.005 | 46.209 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 358 | LYS | 1 | 0.851 | 0.930 | 49.288 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 359 | GLU | -1 | -0.908 | -0.959 | 52.193 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 360 | GLN | 0 | 0.027 | 0.025 | 47.619 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 361 | ASN | 0 | -0.056 | -0.029 | 47.569 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 362 | TYR | 0 | -0.062 | -0.039 | 45.596 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 363 | GLN | 0 | -0.028 | -0.006 | 42.213 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 364 | PRO | 0 | -0.016 | -0.002 | 39.994 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 365 | GLU | -1 | -0.805 | -0.902 | 42.823 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 366 | LEU | 0 | 0.014 | 0.012 | 41.172 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 367 | PHE | 0 | -0.029 | -0.020 | 44.827 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 368 | VAL | 0 | 0.035 | 0.020 | 46.250 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 369 | GLU | -1 | -0.843 | -0.913 | 48.710 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 370 | ALA | 0 | 0.004 | 0.004 | 51.868 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 371 | VAL | 0 | 0.005 | 0.009 | 52.479 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 372 | LYS | 1 | 0.953 | 0.961 | 55.072 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 373 | GLY | 0 | -0.011 | -0.015 | 58.880 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 374 | VAL | 0 | -0.013 | 0.009 | 54.959 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 375 | ASP | -1 | -0.879 | -0.951 | 58.332 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 376 | LEU | 0 | 0.038 | -0.001 | 57.229 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 377 | ALA | 0 | -0.027 | 0.005 | 57.683 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 378 | ALA | 0 | -0.040 | -0.019 | 56.506 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 379 | TYR | 0 | 0.000 | -0.015 | 49.271 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 380 | GLU | -1 | -0.759 | -0.864 | 52.836 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 381 | LYS | 1 | 0.902 | 0.959 | 53.335 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 382 | ASP | -1 | -0.901 | -0.940 | 50.242 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 383 | LEU | 0 | -0.030 | 0.008 | 48.050 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 384 | THR | 0 | -0.020 | -0.040 | 48.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 385 | ALA | 0 | 0.018 | 0.011 | 48.145 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 386 | SER | 0 | -0.045 | -0.046 | 44.771 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 387 | MET | 0 | -0.008 | 0.001 | 43.560 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 388 | GLU | -1 | -0.958 | -0.950 | 43.728 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 389 | LYS | 1 | 0.800 | 0.909 | 36.447 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 390 | VAL | 0 | 0.034 | 0.004 | 39.250 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 391 | SER | 0 | -0.029 | -0.030 | 39.283 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 392 | ALA | 0 | -0.067 | -0.031 | 37.423 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 393 | GLU | -1 | -0.928 | -0.957 | 33.678 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 394 | TYR | 0 | -0.021 | -0.019 | 33.738 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 395 | PRO | 0 | 0.016 | 0.012 | 36.060 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 396 | GLY | 0 | -0.022 | -0.011 | 39.073 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 397 | VAL | 0 | -0.041 | -0.009 | 39.489 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 398 | ALA | 0 | 0.016 | 0.019 | 42.432 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 399 | LEU | 0 | 0.005 | -0.009 | 46.045 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 400 | ASN | 0 | -0.042 | -0.014 | 48.821 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 401 | LYS | 1 | 0.821 | 0.900 | 51.988 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 402 | VAL | 0 | -0.025 | -0.022 | 53.220 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 403 | GLY | 0 | 0.017 | 0.009 | 55.834 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 404 | ASP | -1 | -0.973 | -0.979 | 57.299 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 405 | GLY | 0 | 0.001 | -0.005 | 56.194 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 406 | VAL | 0 | -0.001 | 0.014 | 52.988 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 407 | TRP | 0 | -0.024 | -0.023 | 50.649 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 408 | GLN | 0 | -0.024 | -0.003 | 47.449 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 409 | VAL | 0 | 0.003 | -0.013 | 42.714 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 410 | GLU | -1 | -0.930 | -0.953 | 45.421 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 411 | ILE | 0 | 0.040 | 0.006 | 39.868 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 412 | PRO | 0 | -0.011 | 0.000 | 40.653 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 413 | ALA | 0 | 0.058 | 0.011 | 40.180 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 414 | LYS | 1 | 0.878 | 0.958 | 34.650 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 415 | TYR | 0 | 0.021 | -0.027 | 34.797 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 416 | ARG | 1 | 0.787 | 0.912 | 35.684 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 417 | VAL | 0 | 0.000 | -0.007 | 31.356 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 418 | GLY | 0 | 0.023 | 0.022 | 33.341 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 419 | HIS | 0 | 0.076 | 0.039 | 31.440 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 420 | GLU | -1 | -0.801 | -0.904 | 29.535 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 421 | ALA | 0 | 0.015 | 0.019 | 27.863 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 422 | HIS | 0 | 0.003 | 0.006 | 27.183 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 423 | PHE | 0 | 0.063 | 0.015 | 24.033 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 424 | GLY | 0 | -0.009 | 0.003 | 23.551 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 425 | GLN | 0 | 0.078 | 0.025 | 22.315 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 426 | VAL | 0 | -0.015 | 0.000 | 22.250 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 427 | THR | 0 | -0.039 | -0.019 | 18.900 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 428 | GLU | -1 | -0.903 | -0.965 | 17.963 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 429 | HIS | 0 | 0.023 | 0.018 | 17.240 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 430 | PHE | 0 | 0.009 | -0.002 | 14.942 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 431 | LEU | 0 | -0.013 | -0.011 | 13.476 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 432 | ASP | -1 | -0.831 | -0.893 | 12.528 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 433 | TYR | 0 | 0.006 | -0.001 | 12.842 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 434 | LEU | 0 | -0.029 | -0.025 | 10.076 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 435 | LYS | 1 | 0.706 | 0.848 | 8.372 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 436 | GLU | -1 | -0.939 | -0.960 | 8.745 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 437 | GLY | 0 | -0.034 | -0.004 | 10.271 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 438 | LYS | 1 | 0.798 | 0.895 | 10.973 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 439 | LEU | 0 | 0.050 | 0.034 | 14.580 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 440 | PRO | 0 | 0.044 | 0.018 | 18.042 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 441 | ASP | -1 | -0.885 | -0.959 | 20.977 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 442 | TRP | 0 | 0.008 | 0.008 | 23.008 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 443 | GLU | -1 | -0.750 | -0.833 | 22.233 | -0.641 | -0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 444 | VAL | 0 | 0.010 | 0.003 | 20.588 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 445 | PRO | 0 | -0.038 | -0.009 | 23.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 446 | ASN | 0 | 0.066 | 0.016 | 27.205 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 447 | MET | 0 | -0.008 | 0.013 | 22.144 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 448 | LEU | 0 | -0.025 | -0.005 | 26.382 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 449 | ALA | 0 | 0.013 | 0.000 | 29.280 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 450 | LYS | 1 | 0.789 | 0.887 | 27.651 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 451 | TYR | 0 | 0.006 | -0.042 | 27.850 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 452 | TYR | 0 | -0.001 | 0.033 | 32.791 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 453 | THR | 0 | 0.004 | -0.006 | 34.888 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 454 | THR | 0 | 0.018 | 0.002 | 34.994 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 455 | THR | 0 | -0.073 | -0.055 | 34.678 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 456 | SER | 0 | 0.020 | -0.001 | 37.655 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 457 | ALA | 0 | 0.022 | 0.009 | 40.210 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 458 | LEU | 0 | -0.046 | -0.013 | 39.772 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 459 | ASP | -1 | -0.872 | -0.908 | 40.783 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 460 | MET | 0 | -0.036 | -0.007 | 43.618 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 461 | ALA | 0 | 0.003 | -0.009 | 45.522 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 462 | LYS | 1 | 0.831 | 0.916 | 43.179 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 463 | ALA | 0 | -0.026 | -0.001 | 47.877 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 464 | LYS | 1 | 0.762 | 0.859 | 49.712 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 465 | THR | -1 | -1.003 | -0.986 | 50.769 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |