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: JV579
Calculation Name: 4TQO-A-Xray547
Preferred Name:
Target Type:
Ligand Name: pyrroloquinoline quinone | calcium ion
Ligand 3-letter code: PQQ | CA
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4TQO
Chain ID: A
UniProt ID: Q60AR3
Base Structure: X-ray
Registration Date: 2025-10-05
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 571 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -13310191.535033 |
|---|---|
| FMO2-HF: Nuclear repulsion | 13085857.079103 |
| FMO2-HF: Total energy | -224334.45593 |
| FMO2-MP2: Total energy | -224986.86344 |
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:29:ASN)
Summations of interaction energy for
fragment #1(A:29:ASN)
| 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. |
| -126.55 | -116.07 | 30.609 | -18.314 | -22.775 | -0.119 |
Interaction energy analysis for fragmet #1(A:29:ASN)
| 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 | 31 | GLU | -1 | -0.768 | -0.843 | 2.813 | -25.846 | -22.632 | 0.620 | -1.620 | -2.213 | 0.006 |
| 4 | A | 32 | LEU | 0 | -0.016 | -0.010 | 1.973 | -2.915 | -3.009 | 7.373 | -2.984 | -4.295 | 0.018 |
| 5 | A | 33 | ASP | -1 | -0.821 | -0.903 | 3.795 | -32.048 | -31.438 | 0.029 | -0.160 | -0.479 | 0.001 |
| 21 | A | 49 | TYR | 0 | 0.007 | -0.041 | 1.940 | -20.340 | -21.059 | 6.998 | -3.231 | -3.048 | -0.043 |
| 113 | A | 142 | VAL | 0 | -0.025 | -0.006 | 2.117 | -9.009 | -9.887 | 3.609 | -0.951 | -1.780 | -0.006 |
| 114 | A | 143 | PRO | 0 | 0.047 | 0.030 | 2.730 | 3.563 | 5.176 | 0.301 | -0.625 | -1.289 | 0.004 |
| 115 | A | 144 | ALA | 0 | -0.002 | 0.005 | 3.990 | -5.416 | -5.227 | -0.001 | -0.078 | -0.110 | 0.000 |
| 118 | A | 147 | HIS | 0 | -0.025 | -0.004 | 3.950 | 4.876 | 4.985 | -0.001 | -0.012 | -0.096 | 0.000 |
| 163 | A | 192 | VAL | 0 | 0.019 | 0.023 | 3.020 | -0.872 | -0.387 | 0.031 | -0.133 | -0.383 | -0.001 |
| 164 | A | 193 | VAL | 0 | 0.017 | 0.030 | 3.037 | -13.970 | -13.133 | 0.085 | -0.390 | -0.532 | -0.003 |
| 165 | A | 194 | LYS | 1 | 0.762 | 0.855 | 2.186 | 35.057 | 36.950 | 4.796 | -3.780 | -2.910 | -0.015 |
| 166 | A | 195 | ASP | -1 | -0.783 | -0.888 | 2.026 | -79.056 | -76.324 | 6.769 | -4.264 | -5.237 | -0.080 |
| 167 | A | 196 | LYS | 1 | 0.853 | 0.936 | 4.240 | 45.586 | 45.675 | -0.001 | -0.030 | -0.058 | 0.000 |
| 188 | A | 217 | ILE | 0 | -0.039 | -0.026 | 3.725 | 1.201 | 1.393 | 0.002 | -0.037 | -0.157 | 0.000 |
| 247 | A | 276 | TYR | 0 | -0.091 | -0.082 | 4.290 | -5.036 | -4.828 | -0.001 | -0.019 | -0.188 | 0.000 |
| 6 | A | 34 | ARG | 1 | 0.800 | 0.875 | 5.798 | 31.721 | 31.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 35 | LEU | 0 | 0.005 | 0.000 | 5.706 | 3.067 | 3.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 36 | SER | 0 | -0.037 | -0.025 | 8.046 | 2.924 | 2.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 37 | LYS | 1 | 0.843 | 0.908 | 9.129 | 32.174 | 32.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 38 | ASP | -1 | -0.813 | -0.858 | 11.983 | -16.797 | -16.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 39 | ASP | -1 | -0.781 | -0.906 | 13.826 | -16.724 | -16.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 40 | ARG | 1 | 0.799 | 0.872 | 14.924 | 17.652 | 17.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 41 | ASN | 0 | -0.066 | -0.031 | 10.920 | 0.883 | 0.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 42 | TRP | 0 | 0.023 | -0.005 | 13.084 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 43 | VAL | 0 | 0.011 | 0.006 | 7.297 | 0.596 | 0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 44 | MET | 0 | -0.008 | 0.001 | 5.571 | -1.696 | -1.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 45 | GLN | 0 | 0.057 | 0.032 | 10.324 | 2.514 | 2.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 46 | THR | 0 | 0.024 | 0.005 | 10.276 | 1.593 | 1.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 47 | LYS | 1 | 0.875 | 0.973 | 12.600 | 20.828 | 20.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 48 | ASP | -1 | -0.739 | -0.876 | 9.165 | -25.131 | -25.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 50 | SER | 0 | -0.002 | 0.010 | 8.194 | 1.145 | 1.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 51 | ALA | 0 | -0.027 | 0.004 | 11.617 | 1.917 | 1.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 52 | THR | 0 | -0.015 | -0.030 | 13.540 | 1.959 | 1.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 53 | HIS | 1 | 0.799 | 0.884 | 15.305 | 18.724 | 18.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 54 | PHE | 0 | 0.044 | 0.033 | 16.786 | 1.066 | 1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 55 | SER | 0 | -0.048 | -0.038 | 17.139 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 56 | ARG | 1 | 0.832 | 0.866 | 19.400 | 14.492 | 14.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 57 | LEU | 0 | -0.033 | 0.005 | 20.524 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 58 | THR | 0 | 0.005 | -0.010 | 23.368 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 59 | GLU | -1 | -0.827 | -0.897 | 26.885 | -10.403 | -10.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 60 | ILE | 0 | -0.004 | 0.004 | 26.678 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 61 | ASN | 0 | 0.003 | -0.017 | 28.247 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 62 | SER | 0 | 0.049 | 0.016 | 30.798 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 63 | HIS | 0 | -0.012 | 0.005 | 33.372 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 64 | ASN | 0 | -0.057 | -0.050 | 32.387 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 65 | VAL | 0 | 0.056 | 0.035 | 30.981 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 66 | LYS | 1 | 0.917 | 0.968 | 33.451 | 8.042 | 8.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 67 | ASN | 0 | -0.023 | -0.021 | 36.210 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 68 | LEU | 0 | -0.036 | 0.013 | 29.320 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 69 | LYS | 1 | 0.890 | 0.947 | 33.107 | 9.326 | 9.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 70 | VAL | 0 | -0.013 | -0.007 | 31.582 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 71 | ALA | 0 | -0.075 | -0.033 | 29.011 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 72 | TRP | 0 | 0.034 | -0.003 | 23.269 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 73 | THR | 0 | -0.012 | -0.004 | 29.161 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 74 | LEU | 0 | -0.005 | 0.006 | 24.832 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 75 | SER | 0 | -0.019 | -0.013 | 28.769 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 76 | THR | 0 | 0.013 | -0.024 | 25.417 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 77 | GLY | 0 | -0.033 | -0.008 | 27.461 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 78 | THR | 0 | -0.067 | -0.038 | 28.340 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 79 | LEU | 0 | 0.017 | 0.009 | 30.760 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 80 | HIS | 1 | 0.835 | 0.892 | 30.344 | 9.553 | 9.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 81 | GLY | 0 | 0.041 | 0.020 | 28.397 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 82 | HIS | 0 | -0.043 | 0.000 | 25.278 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 83 | GLU | -1 | -0.766 | -0.882 | 22.514 | -13.119 | -13.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 84 | GLY | 0 | 0.021 | 0.012 | 19.055 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 85 | ALA | 0 | -0.034 | -0.026 | 18.073 | 0.901 | 0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 86 | PRO | 0 | -0.001 | -0.003 | 17.550 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 87 | LEU | 0 | -0.059 | 0.002 | 11.244 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 88 | VAL | 0 | -0.010 | -0.013 | 14.107 | 1.247 | 1.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 89 | VAL | 0 | 0.004 | -0.005 | 9.456 | -1.607 | -1.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 90 | ASP | -1 | -0.923 | -0.949 | 11.546 | -21.230 | -21.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 91 | GLY | 0 | 0.011 | 0.011 | 14.079 | 0.850 | 0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 92 | ILE | 0 | -0.044 | -0.016 | 15.208 | 1.025 | 1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 93 | MET | 0 | 0.003 | 0.006 | 16.105 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 94 | TYR | 0 | -0.036 | -0.037 | 13.286 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 95 | ILE | 0 | -0.020 | -0.009 | 17.077 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 96 | HIS | 0 | 0.050 | 0.040 | 18.426 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 97 | THR | 0 | -0.041 | -0.025 | 20.426 | 0.841 | 0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 98 | PRO | 0 | 0.057 | 0.053 | 23.399 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 99 | PHE | 0 | 0.019 | 0.020 | 25.897 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 100 | PRO | 0 | -0.048 | -0.032 | 26.886 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 101 | ASN | 0 | -0.018 | -0.030 | 21.591 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 102 | ASN | 0 | -0.017 | -0.011 | 21.711 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 103 | VAL | 0 | 0.042 | 0.024 | 16.636 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 104 | TYR | 0 | -0.043 | -0.025 | 20.007 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 105 | ALA | 0 | 0.033 | 0.038 | 17.467 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 106 | VAL | 0 | -0.013 | -0.006 | 19.208 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 107 | ASP | -1 | -0.793 | -0.882 | 20.164 | -13.852 | -13.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 108 | LEU | 0 | -0.011 | -0.018 | 19.232 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 109 | ASN | 0 | -0.075 | -0.048 | 22.421 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 110 | ASP | -1 | -0.887 | -0.948 | 24.871 | -10.124 | -10.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 111 | THR | 0 | -0.003 | 0.007 | 24.724 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 112 | ARG | 1 | 0.909 | 0.962 | 26.310 | 9.898 | 9.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 113 | LYS | 1 | 0.915 | 0.957 | 26.734 | 10.591 | 10.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 114 | MET | 0 | -0.012 | -0.003 | 23.905 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 115 | LEU | 0 | -0.019 | -0.004 | 18.469 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 116 | TRP | 0 | -0.014 | 0.004 | 14.673 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 117 | GLN | 0 | -0.009 | -0.023 | 21.249 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 118 | TYR | 0 | -0.020 | -0.025 | 19.436 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 119 | LYS | 1 | 0.931 | 0.962 | 21.364 | 11.074 | 11.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 120 | PRO | 0 | 0.013 | 0.020 | 21.749 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 121 | LYS | 1 | 0.863 | 0.938 | 24.353 | 11.571 | 11.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 122 | GLN | 0 | 0.013 | 0.004 | 24.222 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 123 | ASN | 0 | 0.063 | 0.031 | 27.777 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 124 | PRO | 0 | 0.007 | -0.004 | 30.748 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 125 | ALA | 0 | 0.014 | 0.003 | 32.915 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 126 | ALA | 0 | 0.041 | 0.018 | 28.130 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 127 | ARG | 1 | 0.884 | 0.935 | 30.048 | 9.858 | 9.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 128 | ALA | 0 | -0.025 | -0.006 | 31.907 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 129 | VAL | 0 | 0.028 | 0.023 | 29.716 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 130 | ALA | 0 | -0.042 | -0.006 | 29.056 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 131 | CYS | 0 | -0.021 | -0.015 | 29.006 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 133 | ASP | -1 | -0.652 | -0.811 | 29.613 | -10.771 | -10.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 134 | VAL | 0 | -0.048 | -0.018 | 28.184 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 135 | VAL | 0 | -0.029 | -0.013 | 24.575 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 136 | ASN | 0 | -0.035 | -0.037 | 19.574 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 137 | ARG | 1 | 0.802 | 0.894 | 18.227 | 14.838 | 14.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 138 | GLY | 0 | 0.026 | 0.007 | 17.143 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 139 | LEU | 0 | -0.026 | -0.011 | 13.376 | -0.765 | -0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 140 | ALA | 0 | 0.021 | 0.011 | 8.564 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 141 | TYR | 0 | 0.056 | 0.019 | 7.086 | 1.263 | 1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 145 | GLY | 0 | 0.007 | -0.012 | 5.387 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 146 | GLU | -1 | -0.933 | -0.966 | 6.218 | -23.062 | -23.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 148 | GLY | 0 | 0.015 | 0.008 | 8.505 | 1.411 | 1.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 149 | PRO | 0 | 0.034 | -0.008 | 8.088 | -2.054 | -2.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 150 | ALA | 0 | 0.026 | 0.019 | 6.886 | -1.724 | -1.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 151 | LYS | 1 | 0.825 | 0.922 | 7.073 | 31.357 | 31.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 152 | ILE | 0 | -0.025 | -0.008 | 8.294 | -2.152 | -2.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 153 | PHE | 0 | -0.014 | -0.007 | 6.506 | 0.725 | 0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 154 | LEU | 0 | -0.002 | -0.010 | 11.816 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 155 | ASN | 0 | 0.058 | 0.017 | 15.100 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 156 | GLN | 0 | -0.066 | -0.052 | 17.596 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 157 | LEU | 0 | 0.024 | 0.011 | 21.305 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 158 | ASP | -1 | -0.843 | -0.940 | 24.105 | -12.942 | -12.942 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 159 | GLY | 0 | 0.060 | 0.039 | 22.404 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 160 | HIS | 0 | -0.039 | -0.032 | 20.157 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 161 | ILE | 0 | 0.003 | 0.014 | 12.882 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 162 | VAL | 0 | -0.021 | -0.017 | 15.886 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 163 | ALA | 0 | 0.009 | 0.009 | 11.237 | -1.509 | -1.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 164 | LEU | 0 | 0.024 | 0.009 | 12.801 | 1.204 | 1.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 165 | ASN | 0 | 0.017 | 0.007 | 11.867 | -2.556 | -2.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 166 | ALA | 0 | 0.024 | 0.006 | 10.255 | 1.110 | 1.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 167 | LYS | 1 | 0.936 | 0.968 | 12.198 | 20.147 | 20.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 168 | THR | 0 | 0.001 | -0.001 | 15.208 | 0.626 | 0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 169 | GLY | 0 | 0.021 | 0.006 | 16.276 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 170 | GLU | -1 | -0.942 | -0.977 | 16.938 | -15.141 | -15.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 171 | GLU | -1 | -0.861 | -0.919 | 16.080 | -15.830 | -15.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 172 | ILE | 0 | -0.039 | -0.012 | 11.757 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 173 | TRP | 0 | -0.003 | -0.003 | 10.419 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 174 | LYS | 1 | 0.915 | 0.968 | 15.744 | 13.319 | 13.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 175 | MET | 0 | -0.026 | 0.002 | 16.295 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 176 | GLU | -1 | -0.911 | -0.951 | 18.763 | -12.991 | -12.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 177 | ASN | 0 | -0.024 | 0.004 | 17.863 | -1.135 | -1.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 178 | SER | 0 | -0.042 | -0.013 | 20.310 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 179 | ASP | -1 | -0.742 | -0.874 | 23.424 | -10.849 | -10.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 180 | ILE | 0 | 0.001 | -0.003 | 27.151 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 181 | ALA | 0 | -0.030 | -0.013 | 29.366 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 182 | MET | 0 | -0.041 | -0.022 | 29.354 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 183 | GLY | 0 | 0.008 | -0.002 | 30.621 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 184 | SER | 0 | -0.071 | -0.015 | 24.741 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 185 | THR | 0 | 0.009 | -0.005 | 24.738 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 186 | LEU | 0 | -0.064 | -0.029 | 18.184 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 187 | THR | 0 | 0.041 | 0.018 | 21.124 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 188 | GLY | 0 | 0.067 | 0.038 | 17.919 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 189 | ALA | 0 | -0.010 | 0.014 | 13.862 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 190 | PRO | 0 | -0.014 | -0.004 | 11.006 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 191 | PHE | 0 | -0.014 | -0.005 | 7.818 | -1.642 | -1.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 197 | VAL | 0 | -0.024 | -0.014 | 5.791 | -6.377 | -6.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 198 | LEU | 0 | -0.008 | -0.002 | 8.300 | 3.286 | 3.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 199 | VAL | 0 | -0.009 | -0.016 | 10.730 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 200 | GLY | 0 | 0.010 | 0.020 | 14.244 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 201 | SER | 0 | 0.053 | 0.009 | 17.102 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 202 | ALA | 0 | -0.022 | -0.022 | 20.864 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 203 | GLY | 0 | 0.099 | 0.044 | 23.840 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 204 | ALA | 0 | 0.014 | 0.025 | 27.334 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 205 | GLU | -1 | -0.793 | -0.886 | 29.044 | -10.490 | -10.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 206 | LEU | 0 | -0.045 | -0.015 | 30.278 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 207 | GLY | 0 | 0.021 | 0.012 | 32.290 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 208 | VAL | 0 | -0.068 | -0.017 | 26.058 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 209 | ARG | 1 | 0.738 | 0.847 | 26.543 | 11.684 | 11.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 210 | GLY | 0 | -0.013 | -0.022 | 23.948 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 211 | TYR | 0 | -0.067 | -0.064 | 19.685 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 212 | VAL | 0 | -0.020 | 0.018 | 14.412 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 213 | THR | 0 | 0.002 | 0.008 | 15.452 | 1.153 | 1.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 214 | ALA | 0 | 0.015 | 0.022 | 10.895 | -1.554 | -1.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 215 | TYR | 0 | 0.007 | -0.029 | 11.168 | 2.503 | 2.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 216 | ASN | 0 | -0.022 | -0.015 | 8.615 | -4.338 | -4.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 218 | LYS | 1 | 0.879 | 0.956 | 7.976 | 25.606 | 25.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 219 | ASP | -1 | -0.869 | -0.945 | 10.050 | -20.582 | -20.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 220 | GLY | 0 | 0.042 | 0.032 | 12.027 | 1.514 | 1.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 221 | LYS | 1 | 0.932 | 0.964 | 13.542 | 18.784 | 18.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 222 | GLN | 0 | -0.033 | -0.027 | 13.678 | -1.228 | -1.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 223 | GLU | -1 | -0.902 | -0.946 | 11.155 | -25.382 | -25.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 224 | TRP | 0 | -0.032 | -0.021 | 11.123 | 1.550 | 1.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 225 | ARG | 1 | 0.872 | 0.933 | 15.858 | 15.305 | 15.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 226 | ALA | 0 | 0.006 | 0.019 | 18.146 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 227 | TYR | 0 | 0.007 | -0.013 | 19.702 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 228 | ALA | 0 | -0.016 | -0.006 | 22.789 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 229 | THR | 0 | -0.011 | -0.015 | 24.286 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 230 | GLY | 0 | 0.055 | 0.028 | 27.220 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 231 | PRO | 0 | -0.003 | 0.003 | 28.624 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 232 | ASP | -1 | -0.770 | -0.887 | 26.841 | -11.645 | -11.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 233 | GLU | -1 | -0.918 | -0.973 | 25.038 | -11.792 | -11.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 234 | ASP | -1 | -0.788 | -0.867 | 23.759 | -12.767 | -12.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 235 | LEU | 0 | -0.065 | -0.010 | 22.901 | -0.692 | -0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 236 | LEU | 0 | -0.003 | 0.015 | 17.338 | -0.799 | -0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 237 | LEU | 0 | 0.019 | 0.014 | 20.230 | -0.866 | -0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 238 | ASP | -1 | -0.878 | -0.944 | 19.819 | -15.670 | -15.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 239 | LYS | 1 | 0.923 | 0.958 | 21.756 | 14.247 | 14.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 240 | ASP | -1 | -0.922 | -0.967 | 22.511 | -12.510 | -12.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 241 | PHE | 0 | -0.045 | -0.011 | 22.218 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 242 | ASN | 0 | -0.008 | -0.021 | 23.512 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 243 | LYS | 1 | 0.851 | 0.918 | 22.892 | 13.756 | 13.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 244 | ASP | -1 | -0.869 | -0.919 | 23.893 | -12.666 | -12.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 245 | ASN | 0 | -0.068 | -0.032 | 25.365 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 246 | PRO | 0 | 0.065 | 0.036 | 28.481 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 247 | HIS | 0 | -0.033 | -0.004 | 30.358 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 248 | TYR | 0 | -0.054 | -0.050 | 24.917 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 249 | GLY | 0 | 0.001 | 0.004 | 29.882 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 250 | GLN | 0 | -0.047 | -0.052 | 27.800 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 251 | PHE | 0 | 0.015 | 0.007 | 26.335 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 252 | GLY | 0 | 0.022 | -0.004 | 30.410 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 253 | LEU | 0 | -0.018 | 0.003 | 30.284 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 254 | GLY | 0 | 0.012 | 0.032 | 29.270 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 255 | LEU | 0 | -0.023 | -0.005 | 30.161 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 256 | SER | 0 | 0.007 | -0.013 | 33.571 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 257 | THR | 0 | -0.061 | -0.027 | 32.548 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 258 | TRP | 0 | -0.028 | -0.013 | 30.646 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 259 | GLU | -1 | -0.881 | -0.935 | 36.414 | -7.415 | -7.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 260 | GLY | 0 | -0.001 | -0.008 | 39.212 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 261 | ASP | -1 | -0.785 | -0.902 | 36.660 | -8.985 | -8.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 262 | ALA | 0 | -0.028 | 0.002 | 35.707 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 263 | TRP | 0 | 0.059 | 0.034 | 30.242 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 264 | LYS | 1 | 0.800 | 0.890 | 30.931 | 8.683 | 8.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 265 | ILE | 0 | 0.000 | 0.006 | 31.451 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 266 | GLY | 0 | 0.042 | 0.028 | 31.620 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 267 | GLY | 0 | -0.005 | 0.004 | 28.835 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 268 | GLY | 0 | 0.035 | 0.009 | 25.895 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 269 | THR | 0 | -0.064 | -0.028 | 23.093 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 270 | ASN | 0 | 0.019 | 0.005 | 16.393 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 271 | TRP | 0 | 0.015 | 0.004 | 18.851 | -0.996 | -0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 272 | GLY | 0 | 0.002 | 0.009 | 18.759 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 273 | TRP | 0 | -0.065 | -0.052 | 14.147 | -1.418 | -1.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 274 | TYR | 0 | 0.013 | -0.005 | 10.715 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 275 | ALA | 0 | 0.000 | 0.014 | 10.300 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 277 | ASP | -1 | -0.718 | -0.833 | 8.637 | -23.764 | -23.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 278 | PRO | 0 | -0.014 | -0.026 | 6.168 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 279 | LYS | 1 | 0.913 | 0.968 | 7.817 | 19.057 | 19.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 280 | LEU | 0 | -0.052 | -0.029 | 11.241 | 1.568 | 1.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 281 | ASP | -1 | -0.794 | -0.863 | 7.392 | -35.973 | -35.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 282 | MET | 0 | -0.044 | -0.006 | 9.765 | 1.097 | 1.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 283 | ILE | 0 | -0.016 | -0.009 | 8.108 | -2.130 | -2.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 284 | TYR | 0 | 0.020 | -0.012 | 11.097 | 1.810 | 1.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 285 | TYR | 0 | 0.007 | 0.001 | 13.449 | -1.236 | -1.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 286 | GLY | 0 | 0.050 | 0.036 | 15.903 | 0.731 | 0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 287 | SER | 0 | -0.037 | -0.042 | 19.607 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 288 | GLY | 0 | 0.012 | 0.003 | 21.958 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 289 | ASN | 0 | 0.023 | -0.029 | 24.767 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 290 | PRO | 0 | -0.029 | 0.002 | 28.590 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 291 | ALA | 0 | -0.041 | 0.006 | 30.953 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 292 | PRO | 0 | 0.015 | 0.002 | 33.079 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 293 | TRP | 0 | -0.037 | -0.053 | 32.251 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 294 | ASN | 0 | -0.033 | -0.031 | 36.232 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 295 | GLU | -1 | -0.701 | -0.826 | 38.188 | -7.839 | -7.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 296 | THR | 0 | -0.024 | -0.034 | 39.148 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 297 | MET | 0 | -0.097 | -0.034 | 40.120 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 298 | ARG | 1 | 0.730 | 0.871 | 34.953 | 9.120 | 9.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 299 | PRO | 0 | 0.041 | 0.033 | 37.848 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 300 | GLY | 0 | 0.030 | 0.016 | 37.810 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 301 | ASP | -1 | -0.820 | -0.940 | 33.423 | -9.456 | -9.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 302 | ASN | 0 | -0.013 | -0.001 | 32.352 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 303 | LYS | 1 | 0.849 | 0.953 | 29.002 | 9.953 | 9.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 304 | TRP | 0 | -0.015 | -0.012 | 24.849 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 305 | THR | 0 | 0.037 | 0.004 | 24.836 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 306 | MET | 0 | -0.065 | 0.020 | 25.841 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 307 | THR | 0 | -0.027 | -0.015 | 22.335 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 308 | ILE | 0 | -0.012 | -0.002 | 19.421 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 309 | TRP | 0 | -0.031 | -0.033 | 17.459 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 310 | GLY | 0 | 0.056 | 0.029 | 15.729 | -0.816 | -0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 311 | ARG | 1 | 0.772 | 0.867 | 14.158 | 18.417 | 18.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 312 | ASP | -1 | -0.792 | -0.876 | 12.913 | -25.009 | -25.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 313 | ALA | 0 | -0.007 | 0.001 | 7.545 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 314 | ASP | -1 | -0.839 | -0.909 | 8.615 | -35.892 | -35.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 315 | THR | 0 | -0.060 | -0.074 | 10.506 | 1.416 | 1.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 316 | GLY | 0 | 0.069 | 0.039 | 13.266 | 1.373 | 1.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 317 | ARG | 1 | 0.922 | 0.971 | 14.658 | 17.914 | 17.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 318 | ALA | 0 | -0.016 | 0.003 | 16.919 | -0.882 | -0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 319 | LYS | 1 | 0.916 | 0.943 | 14.616 | 20.958 | 20.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 320 | PHE | 0 | 0.006 | 0.013 | 17.850 | 0.758 | 0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 321 | GLY | 0 | 0.014 | -0.007 | 20.189 | -0.866 | -0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 322 | TYR | 0 | -0.031 | -0.007 | 22.683 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 323 | GLN | 0 | -0.010 | 0.001 | 24.664 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 324 | LYS | 1 | 0.736 | 0.872 | 22.948 | 13.704 | 13.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 325 | THR | 0 | -0.013 | -0.014 | 28.094 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 326 | PRO | 0 | 0.021 | 0.019 | 30.878 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 327 | HIS | 1 | 0.813 | 0.904 | 32.638 | 8.835 | 8.835 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 328 | ASP | -1 | -0.760 | -0.895 | 31.849 | -9.598 | -9.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 329 | GLU | -1 | -0.760 | -0.855 | 33.945 | -8.032 | -8.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 330 | TRP | 0 | -0.005 | 0.007 | 34.406 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 331 | ASP | -1 | -0.758 | -0.906 | 30.514 | -10.616 | -10.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 332 | TYR | 0 | -0.060 | -0.056 | 29.917 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 333 | ALA | 0 | -0.021 | -0.026 | 26.353 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 334 | GLY | 0 | 0.051 | 0.037 | 24.634 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 335 | VAL | 0 | -0.042 | -0.026 | 20.473 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 336 | ASN | 0 | -0.061 | -0.056 | 19.619 | -0.909 | -0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 337 | TYR | 0 | 0.035 | 0.009 | 16.411 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 338 | MET | 0 | -0.005 | 0.026 | 14.842 | 1.055 | 1.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 339 | GLY | 0 | 0.026 | 0.015 | 15.027 | -1.248 | -1.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 340 | LEU | 0 | -0.056 | -0.031 | 11.848 | 0.850 | 0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 341 | SER | 0 | -0.020 | -0.010 | 15.846 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 342 | GLU | -1 | -0.831 | -0.893 | 16.502 | -18.436 | -18.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 343 | GLN | 0 | -0.024 | -0.022 | 20.145 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 344 | GLU | -1 | -0.951 | -0.974 | 23.868 | -10.799 | -10.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 345 | VAL | 0 | 0.010 | -0.006 | 25.904 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 346 | ASP | -1 | -0.925 | -0.957 | 28.632 | -9.706 | -9.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 347 | GLY | 0 | 0.004 | 0.011 | 31.437 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 348 | LYS | 1 | 0.919 | 0.955 | 26.525 | 10.700 | 10.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 349 | LEU | 0 | 0.006 | 0.018 | 22.457 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 350 | THR | 0 | -0.031 | -0.027 | 22.369 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 351 | PRO | 0 | 0.010 | 0.012 | 17.432 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 352 | LEU | 0 | 0.008 | -0.002 | 19.081 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 353 | LEU | 0 | 0.011 | 0.008 | 17.035 | -1.332 | -1.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 354 | THR | 0 | 0.006 | -0.005 | 18.590 | 0.907 | 0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 355 | HIS | 0 | -0.010 | -0.011 | 19.687 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 356 | PRO | 0 | 0.021 | 0.023 | 21.664 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 357 | ASP | -1 | -0.745 | -0.862 | 24.279 | -12.459 | -12.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 358 | ARG | 1 | 0.803 | 0.920 | 25.902 | 11.609 | 11.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 359 | ASN | 0 | 0.025 | -0.008 | 28.253 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 360 | GLY | 0 | 0.025 | 0.011 | 29.749 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 361 | LEU | 0 | -0.065 | -0.016 | 29.549 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 362 | VAL | 0 | -0.004 | -0.017 | 25.256 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 363 | TYR | 0 | 0.009 | 0.010 | 24.248 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 364 | THR | 0 | -0.001 | -0.020 | 23.076 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 365 | LEU | 0 | 0.018 | 0.011 | 21.432 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 366 | ASN | 0 | 0.042 | 0.027 | 21.199 | -1.055 | -1.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 367 | ARG | 1 | 0.711 | 0.819 | 14.171 | 20.100 | 20.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 368 | GLU | -1 | -0.935 | -0.966 | 16.819 | -17.213 | -17.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 369 | THR | 0 | 0.023 | -0.010 | 18.784 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 370 | GLY | 0 | 0.043 | 0.026 | 21.045 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 371 | ALA | 0 | -0.014 | 0.011 | 22.061 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 372 | LEU | 0 | -0.019 | -0.007 | 24.829 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 373 | VAL | 0 | -0.025 | -0.006 | 25.277 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 374 | ASN | 0 | -0.023 | -0.038 | 27.279 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 375 | ALA | 0 | 0.024 | 0.008 | 27.610 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 376 | PHE | 0 | 0.007 | 0.042 | 27.699 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 377 | LYS | 1 | 0.822 | 0.907 | 30.833 | 8.129 | 8.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 378 | ILE | 0 | 0.027 | 0.017 | 27.992 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 379 | ASP | -1 | -0.722 | -0.832 | 31.673 | -8.350 | -8.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 380 | ASP | -1 | -0.841 | -0.909 | 35.344 | -7.993 | -7.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 381 | THR | 0 | -0.031 | -0.021 | 38.485 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 382 | VAL | 0 | -0.041 | 0.000 | 33.986 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 383 | ASN | 0 | -0.015 | -0.014 | 37.350 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 384 | TRP | 0 | 0.020 | 0.010 | 32.518 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 385 | VAL | 0 | 0.005 | 0.016 | 34.487 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 386 | LYS | 1 | 0.915 | 0.965 | 37.866 | 7.230 | 7.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 387 | LYS | 1 | 0.960 | 0.966 | 36.709 | 8.085 | 8.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 388 | VAL | 0 | 0.071 | 0.038 | 31.386 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 389 | ASP | -1 | -0.893 | -0.936 | 34.621 | -8.425 | -8.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 390 | LEU | 0 | 0.006 | -0.010 | 30.955 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 391 | LYS | 1 | 0.916 | 0.965 | 32.492 | 8.436 | 8.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 392 | THR | 0 | -0.018 | -0.022 | 34.162 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 393 | GLY | 0 | 0.041 | 0.027 | 31.069 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 394 | LEU | 0 | 0.018 | 0.026 | 31.523 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 395 | PRO | 0 | 0.005 | 0.009 | 32.544 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 396 | ILE | 0 | -0.023 | -0.020 | 35.050 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 397 | ARG | 1 | 0.771 | 0.862 | 35.734 | 8.705 | 8.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 398 | ASP | -1 | -0.866 | -0.946 | 39.800 | -6.952 | -6.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 399 | PRO | 0 | -0.013 | -0.008 | 42.751 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 400 | GLU | 0 | -0.067 | -0.010 | 44.760 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 401 | TYR | 0 | -0.005 | 0.004 | 41.402 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 402 | SER | 0 | -0.025 | -0.019 | 41.110 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 403 | THR | 0 | -0.108 | -0.081 | 39.603 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 404 | ARG | 1 | 0.964 | 0.979 | 42.190 | 6.756 | 6.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 405 | MET | 0 | -0.033 | -0.007 | 44.310 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 406 | ASP | -1 | -0.922 | -0.956 | 46.668 | -6.362 | -6.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 407 | HIS | 0 | 0.001 | -0.004 | 46.503 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 408 | ASN | 0 | -0.033 | -0.011 | 46.811 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 409 | ALA | 0 | 0.012 | 0.010 | 43.739 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 410 | LYS | 1 | 0.913 | 0.953 | 44.966 | 6.478 | 6.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 411 | GLY | 0 | 0.038 | 0.030 | 44.024 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 412 | ILE | 0 | -0.019 | -0.001 | 38.381 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 413 | CYS | 0 | -0.047 | 0.016 | 36.630 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 414 | PRO | 0 | 0.020 | -0.002 | 32.693 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 415 | SER | 0 | 0.059 | 0.008 | 35.484 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 416 | ALA | 0 | 0.092 | 0.047 | 33.452 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 417 | MET | 0 | -0.099 | -0.028 | 31.267 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 418 | GLY | 0 | 0.047 | 0.030 | 30.074 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 419 | TYR | 0 | -0.006 | -0.034 | 31.127 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 420 | HIS | 1 | 0.806 | 0.909 | 23.314 | 12.636 | 12.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 421 | ASN | 0 | 0.022 | 0.010 | 26.056 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 422 | GLN | 0 | 0.024 | -0.005 | 21.834 | -0.912 | -0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 423 | GLY | 0 | 0.038 | 0.051 | 20.867 | -0.732 | -0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 424 | ILE | 0 | -0.059 | -0.025 | 15.259 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 425 | GLU | -1 | -0.807 | -0.868 | 19.205 | -12.495 | -12.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 426 | SER | 0 | -0.006 | -0.013 | 19.074 | -0.704 | -0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 427 | TYR | 0 | 0.017 | 0.002 | 18.779 | 0.708 | 0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 428 | ASP | -1 | -0.791 | -0.886 | 20.383 | -12.678 | -12.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 429 | PRO | 0 | 0.018 | 0.010 | 19.855 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 430 | ASP | -1 | -0.830 | -0.877 | 22.178 | -12.524 | -12.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 431 | LYS | 1 | 0.803 | 0.876 | 25.480 | 11.565 | 11.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 432 | LYS | 1 | 0.862 | 0.943 | 24.577 | 12.411 | 12.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 433 | LEU | 0 | 0.001 | 0.008 | 25.263 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 434 | PHE | 0 | 0.022 | 0.003 | 19.396 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 435 | PHE | 0 | -0.027 | -0.012 | 23.944 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 436 | MET | 0 | -0.010 | -0.011 | 23.350 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 437 | GLY | 0 | 0.035 | 0.016 | 25.865 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 438 | VAL | 0 | -0.023 | -0.020 | 27.381 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 439 | ASN | 0 | -0.059 | -0.039 | 29.350 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 440 | HIS | 0 | -0.022 | -0.003 | 32.405 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 441 | ILE | 0 | 0.008 | 0.000 | 33.655 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 443 | MET | 0 | -0.021 | 0.024 | 36.891 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 444 | ASP | -1 | -0.803 | -0.866 | 41.020 | -6.935 | -6.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 445 | TRP | 0 | 0.005 | -0.028 | 35.799 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 446 | GLU | -1 | -0.870 | -0.932 | 42.608 | -6.541 | -6.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 447 | PRO | 0 | -0.026 | -0.006 | 42.014 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 448 | PHE | 0 | 0.015 | 0.002 | 42.400 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 449 | MET | 0 | 0.037 | 0.018 | 43.524 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 450 | LEU | 0 | -0.031 | -0.009 | 39.724 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 451 | PRO | 0 | 0.003 | 0.001 | 42.623 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 452 | TYR | 0 | 0.031 | 0.017 | 33.332 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 453 | ARG | 1 | 0.893 | 0.932 | 38.324 | 8.096 | 8.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 454 | ALA | 0 | 0.041 | 0.028 | 34.414 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 455 | GLY | 0 | 0.036 | 0.028 | 33.925 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 456 | GLN | 0 | -0.073 | -0.035 | 34.928 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 457 | PHE | 0 | 0.009 | -0.004 | 32.817 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 458 | PHE | 0 | -0.024 | -0.029 | 34.864 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 459 | VAL | 0 | 0.027 | 0.018 | 35.349 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 460 | GLY | 0 | 0.067 | 0.017 | 37.262 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 461 | ALA | 0 | 0.002 | 0.007 | 39.041 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 462 | THR | 0 | -0.016 | 0.001 | 40.693 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 463 | LEU | 0 | 0.004 | 0.003 | 37.245 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 464 | ASN | 0 | -0.052 | -0.039 | 41.612 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 465 | MET | 0 | -0.032 | 0.003 | 35.586 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 466 | TYR | 0 | -0.090 | -0.062 | 40.860 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 467 | PRO | 0 | 0.015 | -0.008 | 40.095 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 468 | GLY | 0 | 0.034 | 0.013 | 39.830 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 469 | PRO | 0 | -0.024 | -0.030 | 40.864 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 470 | LYS | 1 | 0.802 | 0.892 | 38.796 | 8.254 | 8.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 471 | GLY | 0 | 0.025 | 0.005 | 41.871 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 472 | MET | 0 | -0.076 | -0.025 | 38.590 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 473 | LEU | 0 | 0.058 | 0.019 | 36.875 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 474 | GLY | 0 | -0.008 | 0.003 | 34.306 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 475 | GLN | 0 | -0.034 | -0.027 | 33.221 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 476 | VAL | 0 | -0.018 | -0.005 | 29.251 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 477 | LYS | 1 | 0.742 | 0.847 | 29.932 | 9.517 | 9.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 478 | ALA | 0 | 0.018 | 0.030 | 28.738 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 479 | MET | 0 | 0.037 | 0.009 | 27.217 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 480 | ASN | 0 | 0.021 | 0.031 | 27.269 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 481 | ALA | 0 | -0.002 | 0.001 | 24.371 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 482 | VAL | 0 | 0.027 | 0.041 | 25.755 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 483 | THR | 0 | -0.008 | -0.036 | 27.862 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 484 | GLY | 0 | 0.018 | 0.010 | 30.214 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 485 | LYS | 1 | 0.795 | 0.899 | 31.519 | 9.092 | 9.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 486 | MET | 0 | 0.014 | 0.013 | 31.460 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 487 | GLU | -1 | -0.888 | -0.932 | 32.054 | -8.992 | -8.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 488 | TRP | 0 | -0.026 | -0.025 | 30.380 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 489 | GLU | -1 | -0.816 | -0.903 | 33.416 | -9.109 | -9.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 490 | VAL | 0 | -0.050 | -0.020 | 34.071 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 491 | PRO | 0 | 0.010 | 0.009 | 35.481 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 492 | GLU | -1 | -0.771 | -0.863 | 33.371 | -9.074 | -9.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 493 | LYS | 1 | 0.889 | 0.963 | 36.559 | 7.807 | 7.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 494 | PHE | 0 | -0.010 | -0.017 | 35.274 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 495 | ALA | 0 | 0.044 | 0.026 | 31.685 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 496 | VAL | 0 | -0.036 | -0.006 | 27.877 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 497 | TRP | 0 | 0.036 | 0.007 | 26.543 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 498 | GLY | 0 | -0.002 | 0.000 | 24.268 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 499 | GLY | 0 | -0.017 | 0.009 | 22.647 | -0.691 | -0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 500 | THR | 0 | -0.041 | -0.043 | 22.405 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 501 | LEU | 0 | -0.052 | -0.005 | 20.066 | -0.835 | -0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 502 | ALA | 0 | 0.023 | 0.015 | 21.162 | 0.756 | 0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 503 | THR | 0 | -0.003 | -0.014 | 21.544 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 504 | ALA | 0 | 0.039 | 0.018 | 23.435 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 505 | GLY | 0 | -0.006 | 0.005 | 25.160 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 506 | ASP | -1 | -0.806 | -0.886 | 27.726 | -9.886 | -9.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 507 | LEU | 0 | -0.043 | -0.003 | 27.468 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 508 | VAL | 0 | 0.020 | 0.018 | 25.273 | -0.507 | -0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 509 | PHE | 0 | 0.002 | -0.012 | 25.135 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 510 | TYR | 0 | -0.022 | -0.049 | 25.499 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 511 | GLY | 0 | 0.046 | 0.027 | 26.989 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 512 | THR | 0 | -0.046 | -0.050 | 28.692 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 513 | LEU | 0 | 0.042 | 0.019 | 30.629 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 514 | ASP | -1 | -0.856 | -0.936 | 33.107 | -8.598 | -8.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 515 | GLY | 0 | 0.018 | 0.023 | 34.091 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 516 | PHE | 0 | -0.038 | -0.009 | 33.799 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 517 | ILE | 0 | -0.005 | 0.012 | 27.197 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 518 | LYS | 1 | 0.833 | 0.895 | 30.315 | 9.335 | 9.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 519 | ALA | 0 | 0.026 | 0.016 | 29.740 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 520 | ARG | 1 | 0.867 | 0.912 | 30.464 | 9.467 | 9.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 521 | ASP | -1 | -0.753 | -0.879 | 30.794 | -9.559 | -9.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 522 | THR | 0 | -0.012 | -0.014 | 27.632 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 523 | ARG | 1 | 0.765 | 0.852 | 30.260 | 9.314 | 9.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 524 | THR | 0 | -0.034 | -0.022 | 32.834 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 525 | GLY | 0 | 0.063 | 0.048 | 33.658 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 526 | GLU | -1 | -0.853 | -0.915 | 34.641 | -7.960 | -7.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 527 | LEU | 0 | -0.043 | -0.020 | 34.819 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 528 | LYS | 1 | 0.799 | 0.895 | 33.897 | 8.555 | 8.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 529 | TRP | 0 | -0.019 | -0.019 | 30.347 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 530 | GLN | 0 | 0.001 | -0.002 | 34.045 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 531 | PHE | 0 | 0.003 | 0.012 | 33.210 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 532 | GLN | 0 | 0.003 | 0.005 | 34.274 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 533 | LEU | 0 | -0.041 | -0.018 | 29.964 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 534 | PRO | 0 | -0.018 | -0.019 | 32.903 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 535 | SER | 0 | -0.022 | -0.010 | 32.758 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 536 | GLY | 0 | 0.039 | 0.027 | 32.518 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 537 | VAL | 0 | -0.044 | -0.032 | 26.674 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 538 | ILE | 0 | -0.036 | -0.003 | 25.833 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 539 | GLY | 0 | 0.031 | 0.022 | 22.614 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 540 | HIS | 0 | -0.018 | 0.003 | 17.115 | 0.933 | 0.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 541 | PRO | 0 | -0.038 | -0.022 | 21.725 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 542 | ILE | 0 | -0.006 | 0.004 | 17.722 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 543 | THR | 0 | -0.050 | -0.052 | 19.096 | 0.953 | 0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 544 | TYR | 0 | 0.038 | 0.024 | 17.819 | -0.875 | -0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 545 | GLN | 0 | -0.015 | -0.015 | 19.156 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 546 | HIS | 0 | 0.012 | -0.009 | 19.574 | -1.140 | -1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 547 | ASN | 0 | -0.041 | -0.028 | 21.813 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 548 | GLY | 0 | 0.014 | 0.014 | 23.127 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 549 | LYS | 1 | 0.835 | 0.918 | 24.820 | 10.378 | 10.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 550 | GLN | 0 | -0.008 | -0.020 | 23.493 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 551 | TYR | 0 | -0.024 | -0.009 | 23.227 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 552 | ILE | 0 | -0.023 | 0.012 | 23.198 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 553 | ALA | 0 | -0.010 | -0.003 | 21.838 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 554 | ILE | 0 | 0.010 | 0.006 | 23.004 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 555 | TYR | 0 | 0.019 | 0.002 | 20.079 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 556 | SER | 0 | -0.035 | -0.033 | 25.646 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 557 | GLY | 0 | 0.027 | 0.000 | 29.328 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 558 | VAL | 0 | -0.019 | 0.022 | 29.273 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 559 | GLY | 0 | 0.013 | -0.022 | 30.826 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 560 | GLY | 0 | 0.027 | 0.008 | 28.791 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 561 | TRP | 0 | -0.018 | -0.025 | 29.429 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 562 | PRO | 0 | 0.018 | 0.010 | 30.388 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 563 | GLY | 0 | 0.019 | 0.017 | 32.629 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 564 | VAL | 0 | -0.026 | -0.008 | 33.503 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 565 | GLY | 0 | 0.034 | 0.018 | 35.769 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 566 | LEU | 0 | -0.018 | -0.002 | 36.509 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 567 | VAL | 0 | -0.047 | -0.042 | 33.440 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 568 | PHE | 0 | -0.057 | -0.039 | 33.283 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 569 | ASP | -1 | -0.853 | -0.917 | 38.997 | -7.054 | -7.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 570 | LEU | 0 | -0.040 | 0.001 | 38.623 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 571 | LYS | 1 | 0.864 | 0.913 | 42.574 | 7.048 | 7.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 572 | ASP | -1 | -0.836 | -0.883 | 45.214 | -6.894 | -6.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 573 | PRO | 0 | -0.028 | -0.023 | 43.859 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 574 | THR | 0 | 0.009 | -0.023 | 42.696 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 575 | ALA | 0 | 0.001 | 0.012 | 41.378 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 576 | GLY | 0 | 0.009 | -0.015 | 37.087 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 577 | LEU | 0 | -0.005 | 0.002 | 33.899 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 578 | GLY | 0 | 0.080 | 0.038 | 37.385 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 579 | ALA | 0 | 0.013 | 0.002 | 35.591 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 580 | VAL | 0 | -0.042 | -0.024 | 37.643 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 581 | GLY | 0 | 0.023 | 0.011 | 40.330 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 582 | ALA | 0 | -0.036 | -0.006 | 38.566 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 583 | PHE | 0 | -0.004 | -0.024 | 34.575 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 584 | ARG | 1 | 0.967 | 1.001 | 39.247 | 7.063 | 7.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 585 | GLU | -1 | -0.866 | -0.950 | 42.255 | -6.994 | -6.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 586 | LEU | 0 | -0.048 | -0.012 | 34.820 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 587 | ALA | 0 | 0.034 | 0.006 | 39.388 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 588 | HIS | 1 | 0.844 | 0.937 | 41.236 | 7.091 | 7.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 589 | TYR | 0 | -0.030 | -0.017 | 39.665 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 590 | THR | 0 | 0.055 | 0.032 | 35.661 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 591 | GLN | 0 | 0.027 | 0.019 | 38.055 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 592 | MET | 0 | 0.016 | 0.027 | 34.538 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 593 | GLY | 0 | 0.029 | 0.005 | 33.184 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 594 | GLY | 0 | 0.047 | 0.013 | 29.515 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 595 | SER | 0 | -0.110 | -0.038 | 29.052 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 596 | VAL | 0 | 0.039 | 0.018 | 23.643 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 597 | PHE | 0 | 0.012 | -0.005 | 26.632 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 598 | VAL | 0 | 0.026 | 0.022 | 24.682 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 599 | PHE | 0 | 0.008 | -0.002 | 26.962 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 600 | SER | 0 | 0.038 | 0.012 | 27.463 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 601 | LEU | -1 | -0.785 | -0.870 | 29.750 | -8.935 | -8.935 | 0.000 | 0.000 | 0.000 | 0.000 |