FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2024-04-05
All entries: 36946
Number of unique PDB entries: 7781
FMODB ID: 2N6KR
Calculation Name: 3MKQ-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 3MKQ
Chain ID: A
UniProt ID: P53622
Base Structure: X-ray
Registration Date: 2023-09-24
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 811 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -19012688.22484 |
|---|---|
| FMO2-HF: Nuclear repulsion | 18696562.133792 |
| FMO2-HF: Total energy | -316126.091048 |
| FMO2-MP2: Total energy | -317062.952929 |
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:2:LYS)
Summations of interaction energy for
fragment #1(A:2:LYS)
| 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. |
| -448.813 | -443.333 | 12.528 | -8.662 | -9.343 | -0.086 |
Interaction energy analysis for fragmet #1(A:2:LYS)
| 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 | 4 | ASP | -1 | -0.849 | -0.912 | 3.869 | -30.458 | -28.197 | -0.019 | -1.143 | -1.099 | 0.006 |
| 4 | A | 5 | ILE | 0 | -0.035 | -0.015 | 6.051 | 2.475 | 2.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 6 | LYS | 1 | 0.875 | 0.929 | 9.044 | 26.300 | 26.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | LYS | 1 | 0.927 | 0.960 | 12.553 | 14.552 | 14.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | THR | 0 | 0.014 | 0.024 | 16.089 | 0.656 | 0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | PHE | 0 | 0.054 | 0.041 | 17.949 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | SER | 0 | -0.083 | -0.049 | 20.610 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | ASN | 0 | 0.043 | 0.044 | 23.012 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | ARG | 1 | 0.841 | 0.916 | 25.791 | 10.088 | 10.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | SER | 0 | 0.017 | -0.004 | 29.017 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | ASP | -1 | -0.848 | -0.899 | 31.287 | -8.051 | -8.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | ARG | 1 | 0.789 | 0.904 | 30.412 | 8.149 | 8.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | VAL | 0 | 0.002 | 0.030 | 26.929 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | LYS | 1 | 0.745 | 0.869 | 28.178 | 9.287 | 9.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | GLY | 0 | 0.060 | 0.038 | 28.259 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | ILE | 0 | -0.019 | -0.020 | 23.103 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | ASP | -1 | -0.828 | -0.911 | 25.068 | -10.699 | -10.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | PHE | 0 | 0.001 | 0.002 | 19.062 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | HIS | 0 | -0.015 | 0.004 | 24.611 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | PRO | 0 | -0.022 | -0.033 | 24.874 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | THR | 0 | -0.004 | -0.012 | 24.533 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | GLU | -1 | -0.807 | -0.891 | 26.574 | -10.352 | -10.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | PRO | 0 | 0.004 | 0.012 | 23.286 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | TRP | 0 | -0.078 | -0.057 | 24.688 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | VAL | 0 | -0.036 | -0.017 | 23.801 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | LEU | 0 | -0.033 | 0.002 | 25.966 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | THR | 0 | 0.012 | -0.008 | 26.981 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | THR | 0 | -0.010 | -0.022 | 29.502 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | LEU | 0 | 0.031 | 0.018 | 31.360 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | TYR | 0 | 0.019 | -0.016 | 33.765 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | SER | 0 | -0.020 | -0.038 | 35.750 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | GLY | 0 | 0.008 | 0.011 | 37.862 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | ARG | 1 | 0.869 | 0.938 | 35.781 | 7.734 | 7.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | VAL | 0 | -0.023 | -0.016 | 34.159 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | GLU | -1 | -0.831 | -0.911 | 31.202 | -8.891 | -8.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | ILE | 0 | -0.019 | -0.011 | 30.555 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | TRP | 0 | 0.026 | -0.001 | 27.553 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | ASN | 0 | 0.034 | 0.036 | 26.479 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | TYR | 0 | 0.009 | -0.009 | 19.883 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | GLU | -1 | -0.801 | -0.859 | 20.292 | -14.233 | -14.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | THR | 0 | -0.023 | -0.027 | 22.868 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | GLN | 0 | -0.069 | -0.040 | 22.083 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | VAL | 0 | 0.005 | 0.014 | 26.506 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | GLU | -1 | -0.862 | -0.902 | 29.857 | -8.654 | -8.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | VAL | 0 | -0.032 | -0.031 | 31.167 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | ARG | 1 | 0.822 | 0.896 | 33.862 | 8.050 | 8.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | SER | 0 | 0.034 | 0.002 | 34.937 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | ILE | 0 | -0.085 | -0.051 | 36.943 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | GLN | 0 | 0.017 | 0.002 | 38.708 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | VAL | 0 | -0.049 | -0.017 | 38.454 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | THR | 0 | -0.057 | -0.046 | 41.080 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | GLU | -1 | -0.848 | -0.904 | 42.180 | -6.841 | -6.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | THR | 0 | -0.069 | -0.032 | 42.049 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | PRO | 0 | -0.007 | 0.006 | 36.665 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | VAL | 0 | 0.012 | 0.002 | 35.058 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ARG | 1 | 0.771 | 0.854 | 33.363 | 7.480 | 7.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | ALA | 0 | 0.014 | 0.015 | 31.512 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | GLY | 0 | 0.044 | 0.007 | 31.051 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | LYS | 1 | 0.823 | 0.924 | 26.922 | 9.583 | 9.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | PHE | 0 | 0.044 | 0.018 | 27.615 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | ILE | 0 | -0.046 | -0.031 | 31.420 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | ALA | 0 | 0.068 | 0.038 | 30.876 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | ARG | 1 | 0.850 | 0.913 | 32.943 | 8.856 | 8.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | LYS | 1 | 0.833 | 0.920 | 35.163 | 7.567 | 7.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | ASN | 0 | 0.002 | 0.016 | 35.919 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | TRP | 0 | 0.028 | 0.006 | 36.423 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | ILE | 0 | 0.023 | 0.026 | 32.787 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | ILE | 0 | -0.022 | -0.016 | 34.333 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | VAL | 0 | 0.010 | -0.007 | 34.262 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | GLY | 0 | 0.032 | 0.007 | 36.013 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | SER | 0 | -0.029 | -0.038 | 36.664 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ASP | -1 | -0.748 | -0.850 | 38.820 | -7.326 | -7.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | ASP | -1 | -0.777 | -0.822 | 41.137 | -6.662 | -6.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | PHE | 0 | 0.002 | 0.006 | 42.528 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | ARG | 1 | 0.780 | 0.883 | 42.933 | 6.242 | 6.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ILE | 0 | -0.003 | 0.004 | 39.239 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | ARG | 1 | 0.772 | 0.849 | 39.933 | 6.970 | 6.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | VAL | 0 | 0.004 | 0.004 | 38.970 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | PHE | 0 | 0.019 | 0.003 | 38.678 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | ASN | 0 | 0.019 | 0.010 | 38.399 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | TYR | 0 | 0.030 | 0.013 | 33.559 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | ASN | 0 | -0.039 | -0.007 | 36.965 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | THR | 0 | -0.041 | -0.024 | 38.675 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | GLY | 0 | -0.002 | -0.004 | 40.679 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | GLU | -1 | -0.871 | -0.916 | 41.629 | -6.769 | -6.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | LYS | 1 | 0.875 | 0.917 | 42.921 | 6.400 | 6.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | VAL | 0 | -0.019 | -0.006 | 41.942 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | VAL | 0 | -0.016 | -0.010 | 43.117 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | ASP | -1 | -0.793 | -0.886 | 44.208 | -6.639 | -6.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | PHE | 0 | -0.006 | 0.002 | 42.206 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | GLU | -1 | -0.816 | -0.899 | 44.808 | -6.146 | -6.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | ALA | 0 | -0.017 | 0.004 | 42.236 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | HIS | 1 | 0.785 | 0.856 | 39.835 | 7.107 | 7.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | PRO | 0 | -0.031 | -0.015 | 44.366 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | ASP | -1 | -0.803 | -0.895 | 42.978 | -6.574 | -6.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | TYR | 0 | -0.044 | -0.021 | 39.004 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | ILE | 0 | -0.032 | 0.017 | 36.081 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | ARG | 1 | 0.738 | 0.827 | 33.471 | 7.706 | 7.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | SER | 0 | -0.002 | -0.004 | 29.525 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | ILE | 0 | 0.024 | 0.012 | 31.551 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | ALA | 0 | -0.004 | 0.017 | 30.361 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | VAL | 0 | 0.015 | -0.001 | 30.937 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | HIS | 0 | 0.028 | 0.038 | 31.410 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | PRO | 0 | 0.021 | 0.014 | 29.399 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | THR | 0 | -0.017 | -0.015 | 31.496 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | LYS | 1 | 0.965 | 0.976 | 34.734 | 7.697 | 7.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | PRO | 0 | 0.010 | 0.018 | 36.974 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | TYR | 0 | -0.087 | -0.050 | 37.509 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | VAL | 0 | 0.018 | 0.009 | 35.741 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | LEU | 0 | 0.008 | 0.018 | 33.625 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | SER | 0 | -0.003 | 0.000 | 35.118 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | GLY | 0 | 0.058 | 0.025 | 35.234 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | SER | 0 | -0.021 | -0.042 | 36.187 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | ASP | -1 | -0.708 | -0.828 | 38.073 | -7.518 | -7.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | ASP | -1 | -0.766 | -0.872 | 40.158 | -6.699 | -6.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | LEU | 0 | -0.026 | -0.004 | 40.443 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | THR | 0 | -0.028 | -0.003 | 40.640 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | VAL | 0 | -0.001 | 0.003 | 35.778 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | LYS | 1 | 0.777 | 0.897 | 38.768 | 6.737 | 6.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | LEU | 0 | 0.009 | 0.005 | 38.507 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | TRP | 0 | 0.007 | -0.005 | 39.765 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | ASN | 0 | -0.008 | -0.021 | 40.705 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | TRP | 0 | 0.014 | -0.005 | 35.916 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | GLU | -1 | -0.863 | -0.932 | 42.542 | -7.179 | -7.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | ASN | 0 | -0.078 | -0.028 | 45.407 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | ASN | 0 | -0.054 | -0.043 | 47.637 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | TRP | 0 | 0.039 | 0.014 | 39.345 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | ALA | 0 | 0.005 | 0.020 | 45.539 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | LEU | 0 | -0.023 | -0.008 | 44.252 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | GLU | -1 | -0.806 | -0.893 | 44.067 | -6.566 | -6.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | GLN | 0 | -0.056 | -0.052 | 42.391 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | THR | 0 | 0.009 | 0.003 | 42.975 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | PHE | 0 | -0.026 | 0.000 | 39.485 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | GLU | -1 | -0.899 | -0.948 | 40.706 | -6.371 | -6.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | GLY | 0 | 0.045 | 0.014 | 42.098 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | HIS | 0 | -0.082 | -0.029 | 34.473 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | GLU | -1 | -0.939 | -0.983 | 39.388 | -6.637 | -6.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | HIS | 0 | -0.025 | -0.009 | 37.805 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | PHE | 0 | 0.039 | 0.005 | 36.541 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | VAL | 0 | -0.001 | 0.002 | 34.972 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | MET | 0 | -0.027 | -0.002 | 30.400 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | CYS | 0 | -0.047 | -0.014 | 26.650 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | VAL | 0 | 0.013 | -0.006 | 29.922 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | ALA | 0 | 0.047 | 0.026 | 26.725 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | PHE | 0 | 0.010 | -0.008 | 28.797 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | ASN | 0 | 0.034 | 0.023 | 26.985 | -0.681 | -0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | PRO | 0 | -0.008 | 0.000 | 23.259 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | LYS | 1 | 0.822 | 0.903 | 22.207 | 12.131 | 12.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | ASP | -1 | -0.822 | -0.891 | 27.066 | -8.488 | -8.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | PRO | 0 | 0.019 | 0.020 | 30.209 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | SER | 0 | -0.129 | -0.080 | 32.096 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | THR | 0 | -0.061 | -0.056 | 31.578 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | PHE | 0 | 0.010 | -0.003 | 31.163 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | ALA | 0 | 0.030 | 0.026 | 28.869 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | SER | 0 | 0.002 | -0.020 | 31.032 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | GLY | 0 | 0.029 | 0.018 | 30.132 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | CYS | 0 | -0.075 | 0.004 | 31.178 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | LEU | 0 | 0.055 | 0.025 | 32.579 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | ASP | -1 | -0.708 | -0.830 | 34.824 | -7.641 | -7.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | ARG | 1 | 0.766 | 0.870 | 32.852 | 7.727 | 7.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | THR | 0 | -0.083 | -0.065 | 32.811 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | VAL | 0 | 0.031 | 0.010 | 28.299 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | LYS | 1 | 0.824 | 0.911 | 31.756 | 7.514 | 7.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | VAL | 0 | 0.025 | 0.012 | 30.960 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | TRP | 0 | 0.026 | 0.000 | 33.850 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | SER | 0 | 0.037 | 0.053 | 35.601 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | LEU | 0 | -0.022 | -0.021 | 36.326 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | GLY | 0 | -0.045 | -0.010 | 39.405 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | GLN | 0 | -0.026 | -0.002 | 41.069 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | SER | 0 | 0.001 | 0.006 | 42.199 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | THR | 0 | 0.017 | 0.000 | 42.493 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | PRO | 0 | -0.039 | 0.005 | 37.529 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | ASN | 0 | 0.016 | -0.023 | 36.099 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | PHE | 0 | -0.017 | -0.021 | 30.591 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | THR | 0 | 0.019 | 0.011 | 35.492 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | LEU | 0 | -0.011 | -0.003 | 28.379 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | THR | 0 | 0.018 | 0.003 | 32.388 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | THR | 0 | 0.030 | 0.015 | 28.257 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | GLY | 0 | 0.059 | 0.025 | 29.037 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | GLN | 0 | -0.049 | -0.004 | 24.909 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | GLU | -1 | -0.812 | -0.908 | 30.110 | -7.795 | -7.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | ARG | 1 | 0.776 | 0.874 | 31.079 | 8.680 | 8.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | GLY | 0 | 0.000 | 0.007 | 32.160 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | VAL | 0 | -0.036 | 0.002 | 27.730 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | ASN | 0 | -0.049 | -0.049 | 26.835 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | TYR | 0 | 0.005 | -0.019 | 23.151 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | VAL | 0 | -0.017 | -0.017 | 25.043 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | ASP | -1 | -0.800 | -0.889 | 20.137 | -12.590 | -12.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | TYR | 0 | -0.022 | -0.023 | 22.831 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | TYR | 0 | -0.050 | -0.045 | 15.306 | -0.600 | -0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | PRO | 0 | 0.022 | -0.006 | 17.857 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | LEU | 0 | 0.023 | 0.039 | 15.855 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | PRO | 0 | 0.027 | -0.007 | 20.030 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | ASP | -1 | -0.776 | -0.842 | 17.654 | -14.951 | -14.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | LYS | 1 | 0.890 | 0.942 | 15.550 | 16.132 | 16.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | PRO | 0 | -0.017 | 0.014 | 21.294 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | TYR | 0 | -0.008 | -0.020 | 19.140 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | MET | 0 | -0.029 | -0.011 | 22.739 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | ILE | 0 | -0.022 | 0.005 | 17.819 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | THR | 0 | -0.007 | -0.020 | 21.814 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | ALA | 0 | 0.011 | 0.013 | 22.132 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | SER | 0 | -0.009 | -0.026 | 23.917 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | ASP | -1 | -0.724 | -0.853 | 26.144 | -9.097 | -9.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | ASP | -1 | -0.841 | -0.900 | 26.743 | -9.603 | -9.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | LEU | 0 | -0.019 | 0.010 | 24.664 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | THR | 0 | -0.058 | -0.050 | 22.594 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | ILE | 0 | 0.004 | -0.009 | 17.964 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | LYS | 1 | 0.832 | 0.934 | 21.116 | 9.648 | 9.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | ILE | 0 | 0.016 | 0.016 | 17.735 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | TRP | 0 | -0.004 | -0.012 | 21.376 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | ASP | -1 | -0.753 | -0.874 | 24.238 | -10.698 | -10.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | TYR | 0 | 0.029 | 0.002 | 25.426 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | GLN | 0 | -0.037 | -0.017 | 28.330 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | THR | 0 | -0.026 | -0.029 | 28.203 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | LYS | 1 | 0.792 | 0.917 | 29.919 | 8.801 | 8.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | SER | 0 | -0.004 | 0.001 | 27.779 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | CYS | 0 | -0.008 | -0.009 | 24.343 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | VAL | 0 | -0.051 | -0.008 | 19.978 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | ALA | 0 | 0.005 | -0.001 | 18.815 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | THR | 0 | -0.025 | -0.019 | 20.786 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | LEU | 0 | -0.030 | 0.002 | 15.261 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | GLU | -1 | -0.899 | -0.957 | 18.513 | -10.559 | -10.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | GLY | 0 | 0.045 | 0.005 | 18.166 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | HIS | 0 | -0.060 | -0.024 | 18.489 | -0.669 | -0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | MET | 0 | -0.025 | -0.016 | 20.724 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | SER | 0 | -0.046 | -0.036 | 23.889 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | ASN | 0 | 0.025 | 0.009 | 24.933 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | VAL | 0 | -0.026 | 0.007 | 21.191 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | SER | 0 | -0.030 | -0.035 | 23.646 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | PHE | 0 | -0.024 | -0.004 | 18.297 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | ALA | 0 | 0.004 | -0.019 | 18.548 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | VAL | 0 | -0.013 | 0.007 | 16.909 | 0.546 | 0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | PHE | 0 | 0.007 | -0.005 | 15.383 | -0.815 | -0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | HIS | 0 | -0.018 | 0.005 | 12.292 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | PRO | 0 | -0.019 | -0.009 | 14.316 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | THR | 0 | -0.027 | -0.022 | 12.176 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | LEU | 0 | 0.035 | 0.023 | 7.238 | -1.037 | -1.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | PRO | 0 | 0.039 | 0.035 | 7.009 | 1.786 | 1.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | ILE | 0 | -0.057 | -0.032 | 6.999 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | ILE | 0 | -0.009 | -0.002 | 10.081 | 1.159 | 1.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | ILE | 0 | -0.020 | -0.007 | 11.429 | -0.816 | -0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | SER | 0 | 0.010 | -0.013 | 14.321 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | GLY | 0 | 0.050 | 0.020 | 16.930 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | SER | 0 | -0.039 | -0.016 | 19.678 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | GLU | -1 | -0.794 | -0.889 | 22.766 | -9.096 | -9.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | ASP | -1 | -0.790 | -0.888 | 21.002 | -11.916 | -11.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | GLY | 0 | -0.016 | -0.002 | 22.974 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | THR | 0 | -0.107 | -0.053 | 17.034 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | LEU | 0 | 0.021 | 0.008 | 15.082 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | LYS | 1 | 0.806 | 0.908 | 13.370 | 13.610 | 13.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | ILE | 0 | 0.033 | 0.023 | 7.999 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | TRP | 0 | -0.033 | -0.038 | 10.187 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | ASN | 0 | 0.065 | 0.023 | 6.662 | 1.488 | 1.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | SER | 0 | -0.040 | -0.031 | 9.298 | 1.066 | 1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | SER | 0 | 0.006 | 0.007 | 11.069 | 1.333 | 1.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | THR | 0 | -0.004 | 0.001 | 9.843 | 0.930 | 0.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | TYR | 0 | 0.014 | 0.007 | 12.658 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | LYS | 1 | 0.881 | 0.941 | 10.889 | 17.684 | 17.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | VAL | 0 | 0.004 | 0.000 | 10.393 | -0.901 | -0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | GLU | -1 | -0.788 | -0.877 | 5.079 | -28.007 | -27.907 | -0.001 | 0.000 | -0.098 | 0.000 |
| 263 | A | 264 | LYS | 1 | 0.858 | 0.911 | 5.598 | 24.997 | 24.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | THR | 0 | 0.006 | 0.011 | 9.670 | 1.266 | 1.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | LEU | 0 | 0.007 | 0.006 | 10.777 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | ASN | 0 | 0.036 | 0.029 | 14.643 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | VAL | 0 | -0.001 | -0.002 | 16.717 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | GLY | 0 | 0.026 | 0.021 | 19.012 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | LEU | 0 | -0.067 | -0.031 | 22.180 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | GLU | -1 | -0.877 | -0.946 | 24.593 | -9.389 | -9.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | ARG | 1 | 0.788 | 0.869 | 24.307 | 8.514 | 8.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | SER | 0 | 0.014 | 0.019 | 21.423 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | TRP | 0 | -0.038 | -0.038 | 23.625 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | CYS | 0 | -0.030 | 0.015 | 24.076 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | ILE | 0 | 0.019 | 0.021 | 17.291 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | ALA | 0 | 0.021 | 0.022 | 20.497 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | THR | 0 | 0.045 | 0.002 | 16.704 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | HIS | 0 | 0.037 | 0.036 | 18.314 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | PRO | 0 | 0.007 | 0.002 | 19.284 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | THR | 0 | -0.026 | -0.012 | 20.316 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | GLY | 0 | 0.044 | 0.025 | 16.147 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | ARG | 1 | 0.829 | 0.900 | 15.174 | 13.153 | 13.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | LYS | 1 | 0.871 | 0.915 | 13.668 | 16.921 | 16.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | ASN | 0 | -0.012 | 0.000 | 10.275 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | TYR | 0 | -0.080 | -0.058 | 13.048 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | ILE | 0 | -0.001 | 0.000 | 13.832 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | ALA | 0 | 0.019 | 0.006 | 16.701 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | SER | 0 | -0.060 | -0.035 | 19.307 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | GLY | 0 | 0.078 | 0.008 | 21.146 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | PHE | 0 | -0.005 | -0.013 | 19.460 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | ASP | -1 | -0.738 | -0.862 | 25.752 | -8.605 | -8.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | ASN | 0 | -0.001 | 0.014 | 27.604 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | GLY | 0 | 0.072 | 0.049 | 26.850 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | PHE | 0 | -0.021 | -0.006 | 23.766 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | THR | 0 | -0.058 | -0.042 | 18.702 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | VAL | 0 | 0.016 | 0.009 | 18.587 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | LEU | 0 | -0.021 | -0.016 | 13.724 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | SER | 0 | 0.023 | 0.003 | 11.859 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | LEU | 0 | -0.017 | -0.023 | 8.883 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | GLY | 0 | 0.037 | 0.010 | 7.342 | -3.190 | -3.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | ASN | 0 | -0.043 | -0.040 | 7.800 | 1.561 | 1.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | ASP | -1 | -0.782 | -0.906 | 9.680 | -18.942 | -18.942 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | GLU | -1 | -0.888 | -0.907 | 12.270 | -21.418 | -21.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | PRO | 0 | -0.010 | 0.015 | 12.159 | -1.542 | -1.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | THR | 0 | 0.013 | -0.004 | 9.712 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | LEU | 0 | -0.033 | -0.025 | 12.507 | 1.103 | 1.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | SER | 0 | 0.027 | -0.009 | 15.158 | -0.796 | -0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | LEU | 0 | -0.007 | -0.006 | 17.320 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | ASP | -1 | -0.827 | -0.909 | 21.089 | -12.572 | -12.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | PRO | 0 | 0.034 | -0.004 | 23.059 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | VAL | 0 | -0.073 | -0.023 | 26.059 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | GLY | 0 | 0.074 | 0.030 | 26.524 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | LYS | 1 | 0.804 | 0.906 | 24.204 | 11.692 | 11.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | LEU | 0 | 0.028 | 0.034 | 20.494 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | VAL | 0 | -0.035 | -0.032 | 17.501 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | TRP | 0 | 0.002 | -0.007 | 16.197 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | SER | 0 | 0.000 | -0.001 | 12.903 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | GLY | 0 | 0.015 | 0.022 | 14.417 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | GLY | 0 | 0.050 | 0.017 | 15.280 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | LYS | 1 | 0.780 | 0.876 | 17.547 | 12.703 | 12.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | ASN | 0 | -0.060 | -0.039 | 20.051 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | ALA | 0 | 0.007 | 0.013 | 17.880 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | ALA | 0 | 0.008 | 0.008 | 13.843 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | ALA | 0 | 0.008 | -0.015 | 9.866 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | SER | 0 | 0.009 | 0.002 | 11.665 | -1.141 | -1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | ASP | -1 | -0.865 | -0.914 | 12.393 | -17.053 | -17.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | ILE | 0 | 0.001 | 0.000 | 14.152 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | PHE | 0 | -0.006 | 0.005 | 17.816 | 1.297 | 1.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | THR | 0 | -0.037 | -0.036 | 20.109 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | ALA | 0 | 0.025 | 0.024 | 22.805 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | VAL | 0 | -0.089 | -0.056 | 25.427 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | ILE | 0 | 0.065 | 0.055 | 26.103 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | ARG | 1 | 0.836 | 0.918 | 29.559 | 9.820 | 9.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | GLY | 0 | 0.048 | 0.026 | 33.135 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | ASN | 0 | -0.105 | -0.065 | 34.978 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | GLU | -1 | -0.783 | -0.887 | 32.044 | -9.729 | -9.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | GLU | -1 | -0.950 | -0.972 | 36.053 | -7.963 | -7.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | VAL | 0 | -0.108 | -0.052 | 32.951 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | GLU | -1 | -0.858 | -0.930 | 36.313 | -8.117 | -8.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | GLN | 0 | -0.040 | -0.016 | 34.478 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | ASP | -1 | -0.969 | -0.993 | 32.631 | -9.218 | -9.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | GLU | -1 | -0.931 | -0.955 | 32.283 | -9.422 | -9.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | PRO | 0 | -0.051 | -0.027 | 28.170 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | LEU | 0 | 0.003 | -0.003 | 29.201 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | SER | 0 | -0.016 | -0.003 | 29.397 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | LEU | 0 | -0.039 | -0.016 | 26.259 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | GLN | 0 | -0.042 | -0.028 | 28.923 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | THR | 0 | 0.001 | 0.001 | 24.277 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | LYS | 1 | 0.860 | 0.937 | 25.701 | 12.279 | 12.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | GLU | -1 | -0.858 | -0.927 | 22.761 | -13.219 | -13.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | LEU | 0 | -0.093 | -0.057 | 20.610 | 0.725 | 0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | GLY | 0 | -0.018 | -0.015 | 20.269 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | SER | 0 | 0.036 | 0.025 | 15.641 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | VAL | 0 | -0.040 | -0.019 | 11.502 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | ASP | -1 | -0.946 | -0.978 | 12.317 | -20.081 | -20.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | VAL | 0 | -0.050 | -0.008 | 7.420 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | PHE | 0 | -0.007 | -0.026 | 4.102 | 2.957 | 3.185 | -0.001 | -0.019 | -0.207 | 0.000 |
| 358 | A | 359 | PRO | 0 | -0.020 | 0.009 | 6.400 | -6.767 | -6.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | GLN | 0 | -0.005 | -0.008 | 1.784 | -39.001 | -41.130 | 12.085 | -5.036 | -4.919 | -0.068 |
| 360 | A | 361 | SER | 0 | 0.015 | 0.010 | 6.194 | 0.787 | 0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | LEU | 0 | -0.003 | -0.006 | 7.958 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | ALA | 0 | 0.051 | 0.031 | 11.482 | 0.935 | 0.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | HIS | 0 | 0.012 | 0.028 | 14.153 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | SER | 0 | -0.043 | -0.012 | 17.471 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | PRO | 0 | 0.054 | 0.019 | 19.128 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | ASN | 0 | 0.014 | 0.014 | 21.852 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | GLY | 0 | 0.030 | 0.007 | 22.229 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | ARG | 1 | 0.848 | 0.929 | 22.859 | 12.051 | 12.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | PHE | 0 | -0.062 | -0.036 | 18.933 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | VAL | 0 | 0.051 | 0.036 | 15.071 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | THR | 0 | -0.029 | -0.010 | 10.713 | 1.063 | 1.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | VAL | 0 | 0.006 | 0.005 | 9.796 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | VAL | 0 | 0.029 | 0.004 | 4.474 | 0.994 | 1.056 | -0.001 | -0.003 | -0.057 | 0.000 |
| 374 | A | 375 | GLY | 0 | 0.035 | 0.002 | 4.854 | -0.903 | -0.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | ASP | -1 | -0.830 | -0.924 | 3.193 | -49.031 | -47.634 | 0.074 | -0.607 | -0.864 | -0.004 |
| 376 | A | 377 | GLY | 0 | -0.008 | 0.012 | 4.014 | 3.240 | 3.534 | 0.000 | -0.028 | -0.266 | 0.000 |
| 377 | A | 378 | GLU | -1 | -1.000 | -0.989 | 5.100 | -21.354 | -21.340 | -0.001 | -0.001 | -0.012 | 0.000 |
| 378 | A | 379 | TYR | 0 | 0.010 | -0.004 | 6.930 | -3.743 | -3.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | VAL | 0 | 0.004 | -0.002 | 9.460 | 2.752 | 2.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | ILE | 0 | -0.008 | 0.008 | 12.946 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | TYR | 0 | 0.023 | 0.008 | 14.528 | 1.016 | 1.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | THR | 0 | -0.033 | -0.034 | 18.650 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | ALA | 0 | 0.048 | 0.014 | 21.068 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | LEU | 0 | -0.059 | -0.022 | 22.212 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | ALA | 0 | -0.047 | -0.044 | 25.155 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | TRP | 0 | 0.053 | 0.033 | 16.059 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | ARG | 1 | 0.934 | 0.979 | 21.808 | 11.575 | 11.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | ASN | 0 | 0.048 | 0.020 | 17.187 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | LYS | 1 | 0.824 | 0.933 | 18.988 | 15.413 | 15.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | ALA | 0 | -0.015 | -0.013 | 16.898 | 0.779 | 0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | PHE | 0 | 0.024 | 0.022 | 13.718 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | GLY | 0 | -0.003 | 0.005 | 12.161 | 1.709 | 1.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | LYS | 1 | 0.910 | 0.953 | 9.011 | 22.108 | 22.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | CYS | 0 | -0.098 | -0.033 | 6.635 | 1.742 | 1.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | GLN | 0 | -0.067 | -0.047 | 2.840 | -10.757 | -10.170 | 0.038 | -0.169 | -0.456 | -0.001 |
| 396 | A | 397 | ASP | -1 | -0.772 | -0.881 | 2.711 | -63.004 | -60.338 | 0.354 | -1.656 | -1.365 | -0.019 |
| 397 | A | 398 | PHE | 0 | -0.031 | -0.022 | 5.587 | 5.300 | 5.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | VAL | 0 | 0.009 | 0.021 | 9.018 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | TRP | 0 | -0.039 | -0.039 | 12.495 | 1.529 | 1.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | GLY | 0 | 0.068 | 0.034 | 15.945 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 402 | PRO | 0 | 0.036 | 0.016 | 18.984 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 403 | ASP | -1 | -0.802 | -0.865 | 22.443 | -13.377 | -13.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 404 | SER | 0 | -0.020 | -0.013 | 21.212 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 405 | ASN | 0 | -0.109 | -0.065 | 21.483 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 406 | SER | 0 | -0.035 | -0.024 | 19.273 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 407 | TYR | 0 | 0.026 | 0.003 | 13.434 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 408 | ALA | 0 | 0.031 | 0.022 | 13.721 | 0.924 | 0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 409 | LEU | 0 | -0.054 | -0.017 | 9.747 | -1.658 | -1.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 410 | ILE | 0 | 0.067 | 0.053 | 6.902 | 1.980 | 1.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 411 | ASP | -1 | -0.746 | -0.852 | 7.442 | -27.949 | -27.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 412 | GLU | -1 | -0.819 | -0.926 | 8.310 | -27.770 | -27.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 413 | THR | 0 | -0.156 | -0.096 | 9.317 | 0.948 | 0.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 414 | GLY | 0 | 0.025 | 0.013 | 9.473 | 1.167 | 1.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 415 | GLN | 0 | -0.062 | -0.030 | 10.521 | 1.733 | 1.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 416 | ILE | 0 | 0.056 | 0.032 | 11.783 | -1.820 | -1.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 417 | LYS | 1 | 0.802 | 0.894 | 12.990 | 21.234 | 21.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 418 | TYR | 0 | 0.053 | 0.016 | 14.310 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 419 | TYR | 0 | -0.078 | -0.064 | 14.763 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 420 | LYS | 1 | 0.899 | 0.927 | 18.069 | 12.684 | 12.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 421 | ASN | 0 | -0.061 | -0.036 | 21.403 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 422 | PHE | 0 | -0.013 | -0.019 | 18.163 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 423 | LYS | 1 | 0.930 | 0.982 | 19.499 | 12.002 | 12.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 424 | GLU | -1 | -0.769 | -0.836 | 16.502 | -18.007 | -18.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 425 | VAL | 0 | -0.058 | -0.030 | 19.362 | 0.942 | 0.942 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 426 | THR | 0 | 0.010 | -0.013 | 21.140 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 427 | SER | 0 | -0.026 | -0.005 | 22.318 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 428 | TRP | 0 | -0.048 | -0.014 | 16.649 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 429 | SER | 0 | -0.042 | -0.034 | 19.484 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 430 | VAL | 0 | 0.055 | 0.033 | 17.180 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 431 | PRO | 0 | -0.052 | -0.023 | 17.561 | -0.964 | -0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 432 | MET | 0 | 0.039 | 0.026 | 15.928 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 433 | HIS | 0 | -0.025 | -0.011 | 18.499 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 434 | SER | 0 | -0.075 | -0.062 | 16.617 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 435 | ALA | 0 | -0.025 | -0.019 | 11.512 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 436 | ILE | 0 | 0.016 | 0.016 | 10.181 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 437 | ASP | -1 | -0.870 | -0.924 | 9.086 | -27.753 | -27.753 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 438 | ARG | 1 | 0.865 | 0.918 | 7.193 | 25.620 | 25.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 439 | LEU | 0 | -0.019 | -0.006 | 8.541 | 3.628 | 3.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 440 | PHE | 0 | 0.003 | -0.006 | 11.061 | -1.172 | -1.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 441 | SER | 0 | 0.002 | 0.000 | 13.799 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 442 | GLY | 0 | 0.063 | 0.018 | 16.324 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 443 | ALA | 0 | 0.014 | 0.019 | 20.070 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 444 | LEU | 0 | -0.042 | -0.023 | 21.564 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 445 | LEU | 0 | -0.040 | -0.003 | 14.466 | -0.687 | -0.687 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 446 | GLY | 0 | 0.055 | 0.019 | 16.496 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 447 | VAL | 0 | -0.027 | -0.024 | 13.297 | -1.723 | -1.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 448 | LYS | 1 | 0.841 | 0.935 | 11.674 | 24.541 | 24.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 449 | SER | 0 | 0.061 | 0.007 | 12.580 | -2.211 | -2.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 450 | ASP | -1 | -0.871 | -0.903 | 14.794 | -16.363 | -16.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 451 | GLY | 0 | -0.070 | -0.028 | 15.672 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 452 | PHE | 0 | 0.011 | 0.017 | 17.184 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 453 | VAL | 0 | -0.027 | -0.019 | 16.081 | -1.594 | -1.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 454 | TYR | 0 | 0.006 | 0.011 | 17.461 | 1.269 | 1.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 455 | PHE | 0 | 0.005 | 0.008 | 18.130 | -1.101 | -1.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 456 | PHE | 0 | 0.040 | 0.010 | 17.872 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 457 | ASP | -1 | -0.825 | -0.912 | 21.480 | -12.213 | -12.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 458 | TRP | 0 | 0.006 | -0.004 | 16.039 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 459 | ASP | -1 | -0.901 | -0.946 | 21.713 | -12.855 | -12.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 460 | ASN | 0 | -0.086 | -0.041 | 24.181 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 461 | GLY | 0 | 0.023 | 0.025 | 21.414 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 462 | THR | 0 | 0.005 | -0.008 | 22.323 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 463 | LEU | 0 | -0.041 | -0.015 | 22.077 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 464 | VAL | 0 | -0.019 | -0.014 | 23.917 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 465 | ARG | 1 | 0.776 | 0.873 | 24.071 | 11.517 | 11.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 466 | ARG | 1 | 0.699 | 0.821 | 21.307 | 11.833 | 11.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 467 | ILE | 0 | 0.011 | 0.002 | 21.611 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 468 | ASP | -1 | -0.789 | -0.878 | 21.260 | -13.536 | -13.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 469 | VAL | 0 | 0.024 | 0.010 | 20.611 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 470 | ASN | 0 | -0.005 | 0.013 | 16.578 | -0.684 | -0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 471 | ALA | 0 | -0.010 | 0.009 | 16.048 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 472 | LYS | 1 | 0.823 | 0.911 | 13.473 | 17.569 | 17.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 473 | ASP | -1 | -0.951 | -0.995 | 12.950 | -21.912 | -21.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 474 | VAL | 0 | -0.016 | -0.005 | 15.275 | 1.146 | 1.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 475 | ILE | 0 | -0.045 | -0.008 | 17.534 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 476 | TRP | 0 | 0.049 | 0.021 | 19.516 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 477 | SER | 0 | 0.009 | -0.004 | 23.053 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 478 | ASP | -1 | -0.911 | -0.963 | 26.190 | -11.729 | -11.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 479 | ASN | 0 | -0.041 | -0.022 | 27.723 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 480 | GLY | 0 | -0.059 | -0.033 | 26.117 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 481 | GLU | -1 | -0.852 | -0.916 | 27.098 | -9.758 | -9.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 482 | LEU | 0 | 0.025 | 0.021 | 28.084 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 483 | VAL | 0 | -0.028 | -0.011 | 21.871 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 484 | MET | 0 | -0.005 | 0.011 | 22.023 | 0.450 | 0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 485 | ILE | 0 | 0.001 | -0.002 | 19.213 | -0.911 | -0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 486 | VAL | 0 | -0.009 | -0.004 | 18.063 | 0.631 | 0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 487 | ASN | 0 | 0.008 | -0.032 | 18.059 | -1.839 | -1.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 488 | THR | 0 | -0.082 | -0.063 | 15.502 | -0.785 | -0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 489 | ASN | 0 | -0.093 | -0.050 | 17.589 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 490 | SER | 0 | 0.027 | 0.019 | 18.176 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 491 | ASN | 0 | -0.099 | -0.075 | 20.266 | 0.909 | 0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 492 | GLY | 0 | -0.005 | 0.000 | 23.428 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 493 | ASP | -1 | -0.920 | -0.924 | 25.529 | -10.196 | -10.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 494 | GLU | -1 | -0.890 | -0.941 | 23.416 | -13.840 | -13.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 495 | ALA | 0 | 0.037 | 0.044 | 26.202 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 496 | SER | 0 | -0.088 | -0.081 | 23.445 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 497 | GLY | 0 | -0.005 | -0.013 | 22.222 | -0.872 | -0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 498 | TYR | 0 | -0.037 | -0.018 | 23.513 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 499 | THR | 0 | -0.023 | -0.030 | 24.586 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 500 | LEU | 0 | 0.001 | -0.005 | 24.715 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 501 | LEU | 0 | 0.021 | 0.012 | 28.025 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 502 | PHE | 0 | -0.039 | -0.022 | 26.874 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 503 | ASN | 0 | 0.046 | 0.028 | 28.973 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 504 | LYS | 1 | 0.890 | 0.947 | 27.173 | 11.371 | 11.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 505 | ASP | -1 | -0.888 | -0.956 | 31.167 | -9.084 | -9.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 506 | ALA | 0 | 0.060 | 0.038 | 34.041 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 507 | TYR | 0 | -0.020 | -0.022 | 27.968 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 508 | LEU | 0 | -0.041 | -0.021 | 31.185 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 509 | GLU | -1 | -0.939 | -0.963 | 33.594 | -7.990 | -7.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 510 | ALA | 0 | 0.030 | 0.027 | 33.209 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 511 | ALA | 0 | -0.014 | -0.010 | 31.506 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 512 | ASN | 0 | -0.124 | -0.060 | 33.268 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 513 | ASN | 0 | -0.097 | -0.066 | 36.742 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 514 | GLY | 0 | -0.049 | -0.010 | 34.657 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 515 | ASN | 0 | -0.079 | -0.052 | 35.265 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 516 | ILE | 0 | 0.008 | 0.017 | 28.692 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 517 | ASP | -1 | -0.814 | -0.890 | 29.354 | -10.553 | -10.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 518 | ASP | -1 | -0.948 | -0.984 | 26.835 | -11.392 | -11.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 519 | SER | 0 | -0.089 | -0.048 | 25.196 | -0.644 | -0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 520 | GLU | -1 | -0.824 | -0.890 | 25.053 | -11.809 | -11.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 521 | GLY | 0 | -0.005 | -0.001 | 26.729 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 522 | VAL | 0 | -0.018 | -0.027 | 27.733 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 523 | ASP | -1 | -0.835 | -0.911 | 29.959 | -10.298 | -10.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 524 | GLU | -1 | -0.908 | -0.966 | 31.657 | -9.240 | -9.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 525 | ALA | 0 | -0.031 | -0.013 | 29.238 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 526 | PHE | 0 | -0.053 | -0.042 | 24.371 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 527 | ASP | -1 | -0.870 | -0.901 | 29.334 | -9.320 | -9.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 528 | VAL | 0 | -0.015 | -0.030 | 28.725 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 529 | LEU | 0 | -0.041 | -0.009 | 30.514 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 530 | TYR | 0 | 0.008 | -0.003 | 30.623 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 531 | GLU | -1 | -0.860 | -0.901 | 28.040 | -11.145 | -11.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 532 | LEU | 0 | -0.029 | -0.004 | 26.511 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 533 | SER | 0 | 0.036 | 0.015 | 27.835 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 534 | GLU | -1 | -0.779 | -0.854 | 27.612 | -11.099 | -11.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 535 | SER | 0 | -0.002 | 0.015 | 22.753 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 536 | ILE | 0 | 0.061 | 0.027 | 20.476 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 537 | THR | 0 | -0.018 | -0.007 | 18.418 | -0.850 | -0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 538 | SER | 0 | 0.032 | 0.008 | 17.777 | -0.964 | -0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 539 | GLY | 0 | 0.052 | 0.009 | 19.623 | 0.817 | 0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 540 | LYS | 1 | 0.811 | 0.900 | 19.540 | 15.073 | 15.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 541 | TRP | 0 | 0.000 | 0.009 | 23.965 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 542 | VAL | 0 | -0.042 | -0.024 | 26.723 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 543 | GLY | 0 | 0.036 | 0.039 | 29.837 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 544 | ASP | -1 | -0.787 | -0.898 | 30.188 | -10.009 | -10.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 545 | VAL | 0 | -0.037 | -0.009 | 31.432 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 546 | PHE | 0 | 0.005 | -0.003 | 22.815 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 547 | ILE | 0 | 0.030 | 0.007 | 26.994 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 548 | PHE | 0 | -0.005 | -0.017 | 24.109 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 549 | THR | 0 | -0.023 | -0.008 | 22.508 | 0.489 | 0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 550 | THR | 0 | -0.026 | -0.016 | 23.136 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 551 | ALA | 0 | 0.026 | -0.008 | 21.821 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 552 | THR | 0 | -0.061 | -0.033 | 23.066 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 553 | ASN | 0 | 0.009 | 0.001 | 24.213 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 554 | ARG | 1 | 0.803 | 0.890 | 26.184 | 10.298 | 10.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 555 | LEU | 0 | 0.016 | 0.022 | 26.890 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 556 | ASN | 0 | -0.011 | -0.024 | 28.379 | 0.827 | 0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 557 | TYR | 0 | 0.016 | 0.011 | 29.232 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 558 | PHE | 0 | -0.005 | -0.003 | 29.480 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 559 | VAL | 0 | 0.037 | 0.010 | 31.484 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 560 | GLY | 0 | 0.097 | 0.050 | 34.201 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 561 | GLY | 0 | 0.014 | 0.013 | 34.056 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 562 | LYS | 1 | 0.842 | 0.935 | 35.077 | 8.136 | 8.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 563 | THR | 0 | 0.015 | -0.005 | 31.212 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 564 | TYR | 0 | -0.033 | -0.005 | 33.576 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 565 | ASN | 0 | -0.062 | -0.051 | 31.890 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 566 | LEU | 0 | -0.017 | 0.004 | 31.542 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 567 | ALA | 0 | 0.032 | 0.020 | 31.261 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 568 | HIS | 0 | 0.002 | 0.019 | 30.600 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 569 | TYR | 0 | 0.051 | 0.033 | 27.487 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 570 | THR | 0 | -0.014 | -0.022 | 28.392 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 571 | LYS | 1 | 0.765 | 0.871 | 22.955 | 12.736 | 12.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 572 | GLU | -1 | -0.786 | -0.874 | 18.703 | -15.678 | -15.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 573 | MET | 0 | -0.031 | -0.010 | 21.366 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 574 | TYR | 0 | -0.001 | -0.011 | 16.958 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 575 | LEU | 0 | 0.015 | 0.024 | 20.482 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 576 | LEU | 0 | -0.039 | -0.014 | 20.412 | -0.779 | -0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 577 | GLY | 0 | 0.004 | -0.003 | 21.836 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 578 | TYR | 0 | 0.013 | -0.003 | 24.584 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 579 | LEU | 0 | -0.024 | 0.007 | 27.443 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 580 | ALA | 0 | 0.086 | 0.031 | 30.527 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 581 | ARG | 1 | 0.699 | 0.814 | 31.213 | 10.289 | 10.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 582 | ASP | -1 | -0.742 | -0.819 | 32.605 | -9.562 | -9.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 583 | ASN | 0 | -0.003 | 0.016 | 35.221 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 584 | LYS | 1 | 0.867 | 0.930 | 32.142 | 9.024 | 9.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 585 | VAL | 0 | -0.011 | 0.007 | 27.161 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 586 | TYR | 0 | -0.011 | -0.054 | 26.451 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 587 | LEU | 0 | 0.001 | -0.003 | 23.953 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 588 | ALA | 0 | 0.038 | 0.017 | 20.921 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 589 | ASP | -1 | -0.692 | -0.808 | 21.537 | -13.669 | -13.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 590 | ARG | 1 | 0.837 | 0.920 | 15.031 | 16.950 | 16.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 591 | GLU | -1 | -0.851 | -0.917 | 17.038 | -14.097 | -14.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 592 | VAL | 0 | -0.004 | -0.007 | 17.906 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 593 | HIS | 0 | -0.069 | -0.029 | 20.559 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 594 | VAL | 0 | 0.031 | 0.011 | 23.879 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 595 | TYR | 0 | 0.010 | -0.023 | 24.934 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 596 | GLY | 0 | 0.015 | -0.001 | 27.990 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 597 | TYR | 0 | -0.022 | -0.016 | 30.475 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 598 | GLU | -1 | -0.815 | -0.889 | 32.869 | -8.878 | -8.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 599 | ILE | 0 | -0.024 | -0.030 | 31.398 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 600 | SER | 0 | 0.012 | 0.021 | 35.853 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 601 | LEU | 0 | 0.059 | 0.018 | 35.208 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 602 | GLU | -1 | -0.828 | -0.912 | 37.585 | -7.791 | -7.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 603 | VAL | 0 | -0.043 | -0.020 | 39.035 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 604 | LEU | 0 | 0.009 | 0.001 | 32.997 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 605 | GLU | -1 | -0.822 | -0.914 | 36.332 | -9.015 | -9.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 606 | PHE | 0 | 0.033 | 0.016 | 38.124 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 607 | GLN | 0 | -0.043 | -0.030 | 36.682 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 608 | THR | 0 | -0.011 | -0.003 | 34.848 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 609 | LEU | 0 | 0.038 | 0.022 | 36.699 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 610 | THR | 0 | -0.043 | -0.037 | 39.948 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 611 | LEU | 0 | -0.109 | -0.045 | 34.710 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 612 | ARG | 1 | 0.800 | 0.907 | 34.071 | 8.992 | 8.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 613 | GLY | 0 | -0.017 | 0.006 | 38.943 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 614 | GLU | -1 | -0.943 | -0.985 | 40.452 | -7.697 | -7.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 615 | ILE | 0 | -0.013 | -0.015 | 43.855 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 616 | GLU | -1 | -0.921 | -0.965 | 45.579 | -6.303 | -6.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 617 | GLU | -1 | -0.864 | -0.920 | 44.295 | -7.142 | -7.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 618 | ALA | 0 | 0.049 | 0.028 | 43.548 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 618 | A | 619 | ILE | 0 | -0.056 | -0.046 | 45.193 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 619 | A | 620 | GLU | -1 | -0.957 | -0.961 | 48.718 | -6.223 | -6.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 620 | A | 621 | ASN | 0 | -0.117 | -0.086 | 46.719 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 621 | A | 622 | VAL | 0 | -0.017 | 0.003 | 42.121 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 622 | A | 623 | LEU | 0 | -0.020 | -0.015 | 45.342 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 623 | A | 624 | PRO | 0 | -0.076 | -0.031 | 47.479 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 624 | A | 625 | ASN | 0 | -0.034 | -0.011 | 45.110 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 625 | A | 626 | VAL | 0 | -0.066 | -0.018 | 43.830 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 626 | A | 627 | GLU | -1 | -0.908 | -0.955 | 46.001 | -6.341 | -6.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 627 | A | 628 | GLY | 0 | 0.009 | 0.018 | 46.035 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 628 | A | 629 | LYS | 1 | 0.841 | 0.901 | 47.803 | 6.561 | 6.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 629 | A | 630 | ASP | -1 | -0.842 | -0.917 | 43.344 | -7.444 | -7.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 630 | A | 631 | SER | 0 | -0.001 | -0.007 | 43.396 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 631 | A | 632 | LEU | 0 | 0.085 | 0.050 | 44.394 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 632 | A | 633 | THR | 0 | -0.074 | -0.049 | 46.047 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 633 | A | 634 | LYS | 1 | 0.861 | 0.917 | 39.724 | 7.903 | 7.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 634 | A | 635 | ILE | 0 | 0.054 | 0.042 | 42.576 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 635 | A | 636 | ALA | 0 | 0.032 | 0.017 | 43.927 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 636 | A | 637 | ARG | 1 | 0.895 | 0.935 | 44.054 | 7.130 | 7.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 637 | A | 638 | PHE | 0 | -0.021 | 0.007 | 38.485 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 638 | A | 639 | LEU | 0 | -0.001 | 0.004 | 41.796 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 639 | A | 640 | GLU | -1 | -0.853 | -0.929 | 44.496 | -6.737 | -6.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 640 | A | 641 | GLY | 0 | -0.038 | -0.002 | 42.177 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 641 | A | 642 | GLN | 0 | -0.081 | -0.063 | 38.701 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 642 | A | 643 | GLU | -1 | -0.867 | -0.902 | 42.485 | -6.932 | -6.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 643 | A | 644 | TYR | 0 | 0.038 | 0.038 | 43.093 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 644 | A | 645 | TYR | 0 | -0.049 | -0.093 | 47.697 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 645 | A | 646 | GLU | -1 | -0.847 | -0.916 | 50.475 | -5.668 | -5.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 646 | A | 647 | GLU | -1 | -0.812 | -0.911 | 49.127 | -6.387 | -6.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 647 | A | 648 | ALA | 0 | -0.006 | -0.006 | 48.174 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 648 | A | 649 | LEU | 0 | -0.089 | -0.040 | 49.839 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 649 | A | 650 | ASN | 0 | -0.085 | -0.062 | 53.436 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 650 | A | 651 | ILE | 0 | 0.009 | 0.020 | 48.470 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 651 | A | 652 | SER | 0 | 0.009 | -0.005 | 50.321 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 652 | A | 653 | PRO | 0 | -0.016 | -0.003 | 49.918 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 653 | A | 654 | ASP | -1 | -0.847 | -0.913 | 49.471 | -6.501 | -6.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 654 | A | 655 | GLN | 0 | -0.001 | -0.001 | 52.820 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 655 | A | 656 | ASP | -1 | -0.846 | -0.907 | 53.601 | -5.833 | -5.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 656 | A | 657 | GLN | 0 | 0.071 | 0.032 | 47.790 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 657 | A | 658 | LYS | 1 | 0.828 | 0.898 | 52.592 | 5.935 | 5.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 658 | A | 659 | PHE | 0 | -0.015 | -0.004 | 55.268 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 659 | A | 660 | GLU | -1 | -0.937 | -0.978 | 52.783 | -6.151 | -6.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 660 | A | 661 | LEU | 0 | 0.001 | 0.002 | 50.077 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 661 | A | 662 | ALA | 0 | 0.000 | 0.009 | 54.087 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 662 | A | 663 | LEU | 0 | -0.052 | -0.023 | 57.484 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 663 | A | 664 | LYS | 1 | 0.870 | 0.958 | 49.861 | 6.483 | 6.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 664 | A | 665 | VAL | 0 | 0.009 | 0.009 | 54.980 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 665 | A | 666 | GLY | 0 | -0.012 | -0.019 | 56.384 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 666 | A | 667 | GLN | 0 | -0.051 | -0.013 | 58.053 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 667 | A | 668 | LEU | 0 | -0.019 | -0.024 | 61.444 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 668 | A | 669 | THR | 0 | -0.028 | -0.022 | 63.810 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 669 | A | 670 | LEU | 0 | 0.052 | 0.044 | 59.201 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 670 | A | 671 | ALA | 0 | 0.034 | 0.014 | 60.845 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 671 | A | 672 | ARG | 1 | 0.762 | 0.820 | 62.067 | 4.651 | 4.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 672 | A | 673 | ASP | -1 | -0.889 | -0.950 | 65.722 | -4.755 | -4.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 673 | A | 674 | LEU | 0 | -0.043 | -0.017 | 58.945 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 674 | A | 675 | LEU | 0 | -0.037 | 0.010 | 61.703 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 675 | A | 676 | THR | 0 | -0.044 | -0.037 | 64.368 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 676 | A | 677 | ASP | -1 | -0.918 | -0.977 | 67.081 | -4.675 | -4.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 677 | A | 678 | GLU | -1 | -0.809 | -0.878 | 60.333 | -5.504 | -5.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 678 | A | 679 | SER | 0 | -0.061 | -0.024 | 63.680 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 679 | A | 680 | ALA | 0 | -0.014 | -0.014 | 61.477 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 680 | A | 681 | GLU | -1 | -0.782 | -0.861 | 63.393 | -4.831 | -4.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 681 | A | 682 | MET | 0 | -0.047 | -0.016 | 57.162 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 682 | A | 683 | LYS | 1 | 0.847 | 0.902 | 57.419 | 5.598 | 5.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 683 | A | 684 | TRP | 0 | 0.043 | 0.020 | 61.688 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 684 | A | 685 | ARG | 1 | 0.786 | 0.862 | 63.762 | 4.969 | 4.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 685 | A | 686 | ALA | 0 | 0.031 | 0.022 | 59.690 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 686 | A | 687 | LEU | 0 | 0.030 | 0.024 | 61.778 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 687 | A | 688 | GLY | 0 | 0.003 | 0.013 | 63.540 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 688 | A | 689 | ASP | -1 | -0.893 | -0.960 | 62.420 | -5.079 | -5.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 689 | A | 690 | ALA | 0 | 0.005 | 0.008 | 60.676 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 690 | A | 691 | SER | 0 | -0.033 | -0.044 | 62.410 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 691 | A | 692 | LEU | 0 | -0.042 | -0.020 | 65.926 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 692 | A | 693 | GLN | 0 | -0.041 | -0.027 | 59.316 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 693 | A | 694 | ARG | 1 | 0.819 | 0.921 | 57.752 | 5.470 | 5.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 694 | A | 695 | PHE | 0 | -0.028 | -0.012 | 65.271 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 695 | A | 696 | ASN | 0 | 0.028 | 0.035 | 68.061 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 696 | A | 697 | PHE | 0 | 0.046 | -0.005 | 69.858 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 697 | A | 698 | LYS | 1 | 0.934 | 0.975 | 72.444 | 4.310 | 4.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 698 | A | 699 | LEU | 0 | 0.035 | 0.015 | 67.046 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 699 | A | 700 | ALA | 0 | 0.045 | 0.028 | 69.180 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 700 | A | 701 | ILE | 0 | -0.033 | -0.017 | 70.135 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 701 | A | 702 | GLU | -1 | -0.855 | -0.874 | 71.204 | -4.541 | -4.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 702 | A | 703 | ALA | 0 | 0.063 | 0.035 | 67.318 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 703 | A | 704 | PHE | 0 | 0.038 | 0.000 | 66.498 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 704 | A | 705 | THR | 0 | -0.059 | -0.043 | 70.368 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 705 | A | 706 | ASN | 0 | -0.059 | -0.028 | 69.977 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 706 | A | 707 | ALA | 0 | -0.007 | 0.000 | 67.584 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 707 | A | 708 | HIS | 1 | 0.837 | 0.899 | 69.164 | 4.565 | 4.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 708 | A | 709 | ASP | -1 | -0.796 | -0.860 | 68.023 | -4.767 | -4.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 709 | A | 710 | LEU | 0 | 0.005 | -0.002 | 71.062 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 710 | A | 711 | GLU | -1 | -0.770 | -0.884 | 71.070 | -4.465 | -4.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 711 | A | 712 | SER | 0 | 0.012 | -0.010 | 69.002 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 712 | A | 713 | LEU | 0 | -0.009 | -0.004 | 71.319 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 713 | A | 714 | PHE | 0 | -0.003 | 0.002 | 74.194 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 714 | A | 715 | LEU | 0 | 0.008 | 0.029 | 71.268 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 715 | A | 716 | LEU | 0 | -0.002 | 0.022 | 71.408 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 716 | A | 717 | HIS | 0 | 0.047 | 0.009 | 75.472 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 717 | A | 718 | SER | 0 | -0.053 | -0.043 | 77.996 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 718 | A | 719 | SER | 0 | -0.021 | -0.014 | 76.309 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 719 | A | 720 | PHE | 0 | -0.068 | -0.042 | 75.081 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 720 | A | 721 | ASN | 0 | -0.065 | -0.026 | 80.500 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 721 | A | 722 | ASN | 0 | 0.014 | 0.018 | 80.995 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 722 | A | 723 | LYS | 1 | 0.894 | 0.942 | 83.688 | 3.602 | 3.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 723 | A | 724 | GLU | -1 | -0.905 | -0.936 | 83.978 | -3.910 | -3.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 724 | A | 725 | GLY | 0 | 0.078 | 0.038 | 81.612 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 725 | A | 726 | LEU | 0 | -0.023 | -0.015 | 80.679 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 726 | A | 727 | VAL | 0 | -0.014 | -0.016 | 82.828 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 727 | A | 728 | THR | 0 | -0.059 | -0.053 | 81.671 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 728 | A | 729 | LEU | 0 | 0.019 | 0.022 | 76.701 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 729 | A | 730 | ALA | 0 | -0.010 | -0.014 | 80.455 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 730 | A | 731 | LYS | 1 | 0.925 | 0.973 | 82.872 | 3.737 | 3.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 731 | A | 732 | ASP | -1 | -0.834 | -0.895 | 78.310 | -4.138 | -4.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 732 | A | 733 | ALA | 0 | -0.036 | -0.012 | 78.511 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 733 | A | 734 | GLU | -1 | -0.845 | -0.898 | 79.566 | -3.778 | -3.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 734 | A | 735 | THR | 0 | -0.068 | -0.040 | 79.673 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 735 | A | 736 | THR | 0 | -0.049 | -0.037 | 75.504 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 736 | A | 737 | GLY | 0 | 0.005 | 0.009 | 76.519 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 737 | A | 738 | LYS | 1 | 0.831 | 0.917 | 71.730 | 4.508 | 4.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 738 | A | 739 | PHE | 0 | 0.039 | 0.002 | 78.016 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 739 | A | 740 | ASN | 0 | 0.006 | -0.006 | 78.530 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 740 | A | 741 | LEU | 0 | 0.014 | 0.027 | 75.495 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 741 | A | 742 | ALA | 0 | 0.043 | 0.018 | 79.303 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 742 | A | 743 | PHE | 0 | -0.009 | -0.007 | 82.366 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 743 | A | 744 | ASN | 0 | -0.027 | -0.029 | 80.864 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 744 | A | 745 | ALA | 0 | 0.010 | 0.017 | 81.051 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 745 | A | 746 | TYR | 0 | -0.050 | -0.054 | 82.854 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 746 | A | 747 | TRP | 0 | -0.033 | -0.015 | 85.753 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 747 | A | 748 | ILE | 0 | 0.012 | 0.004 | 81.415 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 748 | A | 749 | ALA | 0 | -0.009 | 0.018 | 85.472 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 749 | A | 750 | GLY | 0 | 0.006 | 0.006 | 87.055 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 750 | A | 751 | ASP | -1 | -0.942 | -0.987 | 89.439 | -3.548 | -3.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 751 | A | 752 | ILE | 0 | 0.050 | 0.014 | 90.905 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 752 | A | 753 | GLN | 0 | -0.049 | -0.016 | 92.897 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 753 | A | 754 | GLY | 0 | 0.062 | 0.026 | 90.569 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 754 | A | 755 | ALA | 0 | -0.007 | -0.004 | 89.046 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 755 | A | 756 | LYS | 1 | 0.797 | 0.888 | 90.028 | 3.345 | 3.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 756 | A | 757 | ASP | -1 | -0.826 | -0.935 | 92.848 | -3.446 | -3.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 757 | A | 758 | LEU | 0 | -0.071 | -0.020 | 84.930 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 758 | A | 759 | LEU | 0 | -0.015 | 0.001 | 88.232 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 759 | A | 760 | ILE | 0 | -0.025 | -0.009 | 90.253 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 760 | A | 761 | LYS | 1 | 0.824 | 0.887 | 88.302 | 3.695 | 3.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 761 | A | 762 | SER | 0 | -0.053 | -0.021 | 86.897 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 762 | A | 763 | GLN | 0 | -0.079 | -0.045 | 88.393 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 763 | A | 764 | ARG | 1 | 0.881 | 0.940 | 85.532 | 3.786 | 3.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 764 | A | 765 | PHE | 0 | 0.025 | -0.005 | 91.427 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 765 | A | 766 | SER | 0 | 0.006 | 0.001 | 92.911 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 766 | A | 767 | GLU | -1 | -0.798 | -0.887 | 89.375 | -3.602 | -3.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 767 | A | 768 | ALA | 0 | 0.018 | 0.021 | 93.115 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 768 | A | 769 | ALA | 0 | 0.017 | 0.012 | 94.742 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 769 | A | 770 | PHE | 0 | -0.023 | -0.002 | 93.673 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 770 | A | 771 | LEU | 0 | 0.011 | 0.019 | 91.205 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 771 | A | 772 | GLY | 0 | 0.023 | 0.003 | 95.487 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 772 | A | 773 | SER | 0 | -0.037 | -0.032 | 98.867 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 773 | A | 774 | THR | 0 | -0.064 | -0.042 | 95.357 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 774 | A | 775 | TYR | 0 | -0.030 | -0.028 | 91.948 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 775 | A | 776 | GLY | 0 | -0.020 | 0.005 | 97.916 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 776 | A | 777 | LEU | 0 | -0.019 | -0.009 | 97.264 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 777 | A | 778 | GLY | 0 | 0.030 | 0.022 | 101.602 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 778 | A | 779 | ASP | -1 | -0.875 | -0.955 | 104.792 | -3.042 | -3.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 779 | A | 780 | ASN | 0 | -0.049 | -0.028 | 106.773 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 780 | A | 781 | GLU | -1 | -0.744 | -0.844 | 100.220 | -3.306 | -3.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 781 | A | 782 | VAL | 0 | 0.003 | 0.006 | 101.894 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 782 | A | 783 | ASN | 0 | 0.041 | 0.011 | 103.123 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 783 | A | 784 | ASP | -1 | -0.809 | -0.857 | 101.596 | -3.221 | -3.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 784 | A | 785 | ILE | 0 | -0.020 | -0.009 | 97.843 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 785 | A | 786 | VAL | 0 | 0.009 | -0.005 | 100.227 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 786 | A | 787 | THR | 0 | -0.036 | -0.024 | 102.403 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 787 | A | 788 | LYS | 1 | 0.825 | 0.885 | 98.121 | 3.267 | 3.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 788 | A | 789 | TRP | 0 | -0.012 | 0.005 | 97.316 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 789 | A | 790 | LYS | 1 | 0.850 | 0.903 | 99.414 | 3.060 | 3.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 790 | A | 791 | GLU | -1 | -0.867 | -0.923 | 101.466 | -3.131 | -3.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 791 | A | 792 | ASN | 0 | -0.004 | -0.009 | 94.730 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 792 | A | 793 | LEU | 0 | -0.003 | -0.004 | 96.992 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 793 | A | 794 | ILE | 0 | -0.009 | 0.006 | 99.230 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 794 | A | 795 | LEU | 0 | -0.003 | -0.005 | 97.477 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 795 | A | 796 | ASN | 0 | -0.036 | -0.002 | 94.082 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 796 | A | 797 | GLY | 0 | 0.001 | 0.007 | 96.900 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 797 | A | 798 | LYS | 1 | 0.802 | 0.890 | 93.370 | 3.462 | 3.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 798 | A | 799 | ASN | 0 | 0.011 | 0.003 | 100.363 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 799 | A | 800 | THR | 0 | 0.031 | 0.016 | 103.314 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 800 | A | 801 | VAL | 0 | -0.024 | -0.019 | 99.342 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 801 | A | 802 | SER | 0 | -0.009 | 0.001 | 102.712 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 802 | A | 803 | GLU | -1 | -0.880 | -0.956 | 103.684 | -2.987 | -2.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 803 | A | 804 | ARG | 1 | 0.886 | 0.943 | 104.573 | 3.111 | 3.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 804 | A | 805 | VAL | 0 | -0.023 | 0.015 | 101.775 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 805 | A | 806 | CYS | 0 | -0.010 | -0.004 | 104.776 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 806 | A | 807 | GLY | 0 | 0.030 | 0.016 | 105.301 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 807 | A | 808 | ALA | 0 | -0.030 | -0.027 | 106.402 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 808 | A | 809 | GLU | -1 | -0.858 | -0.936 | 107.338 | -2.974 | -2.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 809 | A | 810 | GLY | 0 | -0.033 | -0.001 | 107.981 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 810 | A | 811 | LEU | 0 | -0.057 | -0.031 | 102.984 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 811 | A | 812 | PRO | 0 | -0.016 | 0.003 | 105.758 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |