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: 98NV2
Calculation Name: 2PFT-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2PFT
Chain ID: A
UniProt ID: O35250
Base Structure: X-ray
Registration Date: 2023-09-20
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
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 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 519 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8977043.402094 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8767873.172685 |
| FMO2-HF: Total energy | -209170.229409 |
| FMO2-MP2: Total energy | -209785.965939 |
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:85:ASP)
Summations of interaction energy for
fragment #1(A:85:ASP)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -35.637 | -28.235 | 7.645 | -7.065 | -7.981 | 0.079 |
Interaction energy analysis for fragmet #1(A:85:ASP)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 87 | VAL | 0 | 0.027 | 0.029 | 1.997 | -26.270 | -23.088 | 7.318 | -4.951 | -5.549 | 0.055 |
| 4 | A | 88 | ILE | 0 | 0.033 | 0.014 | 2.757 | -24.679 | -20.543 | 0.328 | -2.099 | -2.365 | 0.024 |
| 5 | A | 89 | SER | 0 | -0.039 | -0.032 | 4.822 | -13.236 | -13.152 | -0.001 | -0.015 | -0.067 | 0.000 |
| 6 | A | 90 | TYR | 0 | 0.027 | 0.008 | 6.876 | -6.119 | -6.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 91 | TYR | 0 | 0.015 | 0.004 | 6.931 | -3.100 | -3.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 92 | HIS | 0 | -0.043 | -0.012 | 8.438 | -4.442 | -4.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 93 | VAL | 0 | 0.033 | 0.027 | 11.191 | -2.762 | -2.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 94 | ALA | 0 | 0.033 | 0.027 | 13.524 | -1.771 | -1.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 95 | SER | 0 | -0.060 | -0.031 | 15.705 | -1.779 | -1.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 96 | ASP | -1 | -0.821 | -0.898 | 13.358 | 22.657 | 22.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 97 | THR | 0 | -0.041 | -0.038 | 16.750 | -1.093 | -1.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 98 | GLU | -1 | -0.868 | -0.911 | 19.186 | 12.684 | 12.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 99 | LYS | 1 | 0.806 | 0.881 | 21.708 | -13.110 | -13.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 100 | ILE | 0 | 0.023 | 0.028 | 21.516 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 101 | ILE | 0 | 0.015 | -0.007 | 22.010 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 102 | ARG | 1 | 0.882 | 0.933 | 24.770 | -12.792 | -12.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 103 | GLU | -1 | -0.832 | -0.877 | 27.241 | 11.493 | 11.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 104 | GLY | 0 | 0.027 | 0.028 | 28.146 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 105 | PRO | 0 | 0.004 | -0.022 | 28.828 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 106 | THR | 0 | -0.070 | -0.055 | 29.754 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 107 | GLY | 0 | -0.005 | 0.002 | 32.951 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 108 | ARG | 1 | 0.781 | 0.888 | 26.433 | -11.840 | -11.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 109 | LEU | 0 | 0.049 | 0.041 | 28.019 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 110 | GLU | -1 | -0.773 | -0.890 | 26.512 | 11.367 | 11.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 111 | GLU | -1 | -0.865 | -0.914 | 24.023 | 13.084 | 13.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 112 | TYR | 0 | -0.014 | -0.013 | 22.992 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 113 | LEU | 0 | 0.002 | -0.010 | 23.344 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 114 | GLY | 0 | 0.006 | 0.014 | 20.962 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 115 | SER | 0 | -0.023 | -0.019 | 18.964 | 1.265 | 1.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 116 | MET | 0 | -0.036 | -0.003 | 18.840 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 117 | ALA | 0 | 0.003 | 0.016 | 18.925 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 118 | LYS | 1 | 0.830 | 0.901 | 12.740 | -21.927 | -21.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 119 | ILE | 0 | -0.008 | -0.011 | 14.608 | 1.372 | 1.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 120 | GLN | 0 | 0.002 | -0.003 | 16.260 | 0.909 | 0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 121 | LYS | 1 | 0.841 | 0.893 | 12.759 | -18.763 | -18.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 122 | ALA | 0 | 0.005 | 0.010 | 12.109 | 1.610 | 1.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 123 | VAL | 0 | -0.041 | -0.015 | 13.125 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 124 | GLU | -1 | -0.791 | -0.878 | 14.857 | 18.962 | 18.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 125 | TYR | 0 | -0.002 | 0.012 | 7.685 | 1.528 | 1.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 126 | PHE | 0 | 0.026 | -0.014 | 10.895 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 127 | GLN | 0 | -0.004 | 0.000 | 13.808 | -1.555 | -1.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 128 | ASP | -1 | -0.892 | -0.941 | 14.829 | 17.642 | 17.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 129 | ASN | 0 | -0.088 | -0.046 | 11.162 | 1.070 | 1.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 130 | SER | 0 | -0.104 | -0.053 | 12.526 | 1.476 | 1.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 131 | PRO | 0 | 0.050 | 0.047 | 14.553 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 132 | ASP | -1 | -0.938 | -0.978 | 18.124 | 14.298 | 14.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 133 | SER | 0 | -0.014 | 0.002 | 15.956 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 134 | PRO | 0 | 0.001 | -0.012 | 17.585 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 135 | GLU | -1 | -0.899 | -0.953 | 13.039 | 20.258 | 20.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 136 | LEU | 0 | 0.013 | 0.015 | 15.951 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 137 | ASN | 0 | -0.029 | -0.028 | 17.236 | -1.233 | -1.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 138 | LYS | 1 | 0.878 | 0.937 | 18.047 | -17.546 | -17.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 139 | VAL | 0 | 0.008 | 0.000 | 14.888 | -0.615 | -0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 140 | LYS | 1 | 0.930 | 0.966 | 18.302 | -15.146 | -15.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 141 | LEU | 0 | 0.000 | -0.007 | 21.306 | -0.748 | -0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 142 | LEU | 0 | -0.042 | 0.001 | 19.368 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 143 | PHE | 0 | 0.047 | 0.022 | 21.108 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 144 | GLU | -1 | -0.773 | -0.876 | 22.931 | 11.274 | 11.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 145 | ARG | 1 | 0.955 | 0.980 | 25.577 | -12.381 | -12.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 146 | GLY | 0 | 0.044 | 0.017 | 25.280 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 147 | LYS | 1 | 0.791 | 0.889 | 26.280 | -11.964 | -11.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 148 | GLU | -1 | -0.841 | -0.902 | 28.405 | 10.294 | 10.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 149 | SER | 0 | -0.030 | -0.013 | 29.094 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 150 | LEU | 0 | -0.023 | -0.007 | 27.005 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 151 | GLU | -1 | -0.866 | -0.933 | 31.391 | 9.517 | 9.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 152 | SER | 0 | -0.055 | -0.039 | 34.067 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 153 | GLU | -1 | -0.761 | -0.867 | 33.310 | 8.952 | 8.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 154 | PHE | 0 | 0.012 | 0.015 | 35.285 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 155 | ARG | 1 | 0.980 | 0.993 | 37.025 | -7.868 | -7.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 156 | SER | 0 | 0.033 | 0.031 | 37.295 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 157 | LEU | 0 | -0.019 | 0.009 | 35.663 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 158 | MET | 0 | 0.040 | 0.029 | 39.946 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 159 | THR | 0 | -0.061 | -0.043 | 42.608 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 160 | ARG | 1 | 0.756 | 0.847 | 37.223 | -8.574 | -8.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 161 | HIS | 0 | 0.028 | 0.022 | 41.856 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 162 | SER | 0 | -0.013 | 0.004 | 45.706 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 163 | LYS | 1 | 0.821 | 0.903 | 47.976 | -6.806 | -6.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 164 | VAL | 0 | -0.018 | -0.006 | 51.274 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 165 | VAL | 0 | 0.013 | 0.013 | 54.655 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 166 | SER | 0 | 0.004 | -0.003 | 56.482 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 167 | PRO | 0 | 0.046 | 0.003 | 59.440 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 168 | VAL | 0 | -0.016 | 0.002 | 62.969 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 169 | LEU | 0 | 0.063 | 0.043 | 56.403 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 170 | LEU | 0 | 0.006 | -0.004 | 59.711 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 171 | LEU | 0 | -0.032 | -0.013 | 61.670 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 172 | ASP | -1 | -0.899 | -0.948 | 62.287 | 5.067 | 5.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 173 | LEU | 0 | -0.048 | -0.025 | 57.615 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 174 | ILE | 0 | -0.057 | -0.036 | 61.580 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 175 | SER | 0 | -0.059 | -0.032 | 64.588 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 176 | ALA | 0 | -0.050 | -0.020 | 62.488 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 177 | ASP | -1 | -0.906 | -0.940 | 63.736 | 5.035 | 5.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 178 | ASP | -1 | -0.872 | -0.899 | 57.622 | 5.654 | 5.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 179 | GLU | -1 | -0.951 | -0.989 | 53.108 | 6.177 | 6.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 188 | LEU | 0 | 0.006 | -0.006 | 52.087 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 189 | GLU | -1 | -0.855 | -0.934 | 46.314 | 7.039 | 7.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 190 | HIS | 0 | 0.041 | 0.017 | 47.892 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 191 | LEU | 0 | -0.053 | -0.018 | 42.257 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 192 | PRO | 0 | 0.039 | 0.024 | 42.806 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 193 | GLU | -1 | -0.819 | -0.901 | 40.076 | 8.156 | 8.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 194 | SER | 0 | -0.044 | -0.030 | 38.130 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 195 | VAL | 0 | 0.001 | -0.006 | 37.587 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 196 | LEU | 0 | 0.007 | 0.010 | 38.849 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 197 | ARG | 1 | 0.913 | 0.951 | 31.313 | -9.611 | -9.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 198 | ASP | -1 | -0.859 | -0.940 | 33.832 | 9.938 | 9.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 199 | VAL | 0 | -0.024 | -0.023 | 34.530 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 200 | VAL | 0 | 0.018 | 0.014 | 35.569 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 201 | ARG | 1 | 0.831 | 0.910 | 25.438 | -11.523 | -11.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 202 | ILE | 0 | -0.013 | -0.019 | 31.514 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 203 | SER | 0 | -0.052 | -0.036 | 32.497 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 204 | ARG | 1 | 0.828 | 0.871 | 32.527 | -8.686 | -8.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 205 | TRP | 0 | 0.022 | 0.023 | 24.566 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 206 | LEU | 0 | 0.004 | -0.014 | 29.385 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 207 | VAL | 0 | -0.065 | -0.030 | 31.633 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 208 | GLU | -1 | -0.910 | -0.930 | 26.348 | 11.889 | 11.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 209 | TYR | 0 | -0.061 | -0.041 | 23.418 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 210 | GLY | 0 | 0.002 | 0.000 | 27.790 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 211 | ARG | 1 | 0.708 | 0.818 | 29.592 | -10.456 | -10.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 212 | ASN | 0 | -0.026 | -0.021 | 32.690 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 213 | GLN | 0 | 0.061 | 0.020 | 35.476 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 214 | ASP | -1 | -0.793 | -0.875 | 38.130 | 7.776 | 7.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 215 | PHE | 0 | -0.021 | -0.009 | 35.411 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 216 | MET | 0 | 0.006 | 0.015 | 37.930 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 217 | ASN | 0 | 0.002 | -0.021 | 41.657 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 218 | VAL | 0 | -0.064 | -0.029 | 40.986 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 219 | TYR | 0 | 0.038 | 0.010 | 42.297 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 220 | TYR | 0 | 0.043 | 0.017 | 44.054 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 221 | GLN | 0 | -0.007 | -0.001 | 45.813 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 222 | ILE | 0 | -0.054 | -0.024 | 43.720 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 223 | ARG | 1 | 0.779 | 0.843 | 46.614 | -6.820 | -6.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 224 | SER | 0 | 0.009 | -0.012 | 49.482 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 225 | SER | 0 | -0.039 | -0.030 | 51.230 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 226 | GLN | 0 | -0.030 | -0.021 | 50.613 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 227 | LEU | 0 | 0.049 | 0.049 | 53.553 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 228 | ASP | -1 | -0.742 | -0.865 | 55.301 | 5.339 | 5.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 229 | ARG | 1 | 0.861 | 0.934 | 54.846 | -6.029 | -6.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 230 | SER | 0 | -0.007 | -0.011 | 56.229 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 231 | ILE | 0 | 0.004 | 0.017 | 58.898 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 232 | LYS | 1 | 0.844 | 0.886 | 61.080 | -5.432 | -5.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 233 | GLY | 0 | 0.004 | 0.007 | 61.781 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 234 | LEU | 0 | -0.021 | -0.013 | 62.931 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 235 | LYS | 1 | 0.824 | 0.902 | 64.814 | -4.743 | -4.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 236 | GLU | -1 | -0.846 | -0.912 | 66.242 | 4.630 | 4.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 237 | HIS | 0 | 0.023 | 0.016 | 65.959 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 238 | PHE | 0 | 0.036 | 0.018 | 67.926 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 239 | ARG | 1 | 0.763 | 0.861 | 70.228 | -4.674 | -4.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 240 | LYS | 1 | 0.854 | 0.937 | 66.880 | -4.922 | -4.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 241 | SER | 0 | -0.122 | -0.063 | 71.043 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 275 | LEU | 0 | 0.010 | -0.011 | 79.961 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 276 | ASP | -1 | -0.839 | -0.915 | 78.895 | 4.139 | 4.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 277 | VAL | 0 | 0.027 | 0.017 | 74.845 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 278 | GLU | -1 | -0.750 | -0.864 | 73.138 | 4.588 | 4.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 279 | THR | 0 | -0.059 | -0.036 | 73.726 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 280 | ASP | -1 | -0.826 | -0.939 | 73.768 | 4.535 | 4.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 281 | ALA | 0 | 0.008 | 0.024 | 70.468 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 282 | TYR | 0 | -0.020 | -0.022 | 68.565 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 283 | ILE | 0 | -0.003 | 0.002 | 69.280 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 284 | HIS | 1 | 0.881 | 0.938 | 67.706 | -4.579 | -4.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 285 | CYS | 0 | -0.028 | -0.016 | 65.234 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 286 | VAL | 0 | -0.015 | -0.010 | 64.475 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 287 | SER | 0 | 0.014 | 0.004 | 64.506 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 288 | ALA | 0 | -0.011 | -0.007 | 61.977 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 289 | PHE | 0 | -0.017 | -0.012 | 58.608 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 290 | VAL | 0 | 0.008 | 0.016 | 58.957 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 291 | LYS | 1 | 0.868 | 0.928 | 58.536 | -5.140 | -5.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 292 | LEU | 0 | -0.005 | -0.007 | 55.708 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 293 | ALA | 0 | 0.000 | 0.003 | 54.648 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 294 | GLN | 0 | 0.041 | -0.001 | 53.841 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 295 | SER | 0 | -0.033 | 0.011 | 52.507 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 296 | GLU | -1 | -0.791 | -0.868 | 50.145 | 6.647 | 6.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 297 | TYR | 0 | -0.015 | -0.030 | 47.850 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 298 | ARG | 1 | 0.818 | 0.866 | 48.121 | -5.929 | -5.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 299 | LEU | 0 | -0.020 | 0.001 | 44.975 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 300 | LEU | 0 | -0.061 | -0.030 | 44.400 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 301 | MET | 0 | -0.008 | -0.001 | 43.730 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 302 | GLU | -1 | -0.848 | -0.887 | 39.521 | 8.309 | 8.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 303 | ILE | 0 | -0.009 | 0.001 | 39.432 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 304 | ILE | 0 | -0.041 | -0.003 | 39.461 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 305 | PRO | 0 | 0.049 | 0.014 | 37.342 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 306 | GLU | -1 | -0.815 | -0.907 | 39.913 | 7.155 | 7.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 307 | HIS | 0 | -0.003 | -0.006 | 39.317 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 308 | HIS | 0 | -0.005 | -0.015 | 39.755 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 309 | GLN | 0 | 0.023 | 0.044 | 42.919 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 310 | LYS | 1 | 0.917 | 0.969 | 45.662 | -6.406 | -6.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 311 | LYS | 1 | 0.878 | 0.936 | 44.379 | -7.370 | -7.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 312 | THR | 0 | 0.006 | 0.001 | 44.536 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 313 | PHE | 0 | 0.011 | -0.009 | 47.210 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 314 | ASP | -1 | -0.745 | -0.867 | 50.050 | 5.848 | 5.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 315 | SER | 0 | -0.053 | -0.028 | 49.350 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 316 | LEU | 0 | -0.079 | -0.021 | 48.140 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 317 | ILE | 0 | 0.022 | 0.006 | 51.311 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 318 | GLN | 0 | -0.032 | -0.015 | 54.734 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 319 | ASP | -1 | -0.825 | -0.888 | 54.824 | 5.826 | 5.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 320 | ALA | 0 | -0.009 | 0.000 | 57.265 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 321 | LEU | 0 | -0.020 | 0.005 | 58.927 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 322 | ASP | -1 | -0.807 | -0.901 | 60.583 | 5.239 | 5.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 323 | GLY | 0 | -0.017 | -0.005 | 61.637 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 324 | LEU | 0 | 0.013 | 0.013 | 63.210 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 325 | MET | 0 | -0.018 | -0.001 | 64.639 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 326 | LEU | 0 | 0.012 | 0.004 | 64.595 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 327 | GLU | -1 | -0.884 | -0.921 | 67.495 | 4.623 | 4.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 328 | GLY | 0 | 0.050 | 0.024 | 69.213 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 329 | GLU | -1 | -0.793 | -0.912 | 70.745 | 4.405 | 4.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 330 | ASN | 0 | -0.083 | -0.046 | 70.587 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 331 | ILE | 0 | 0.018 | 0.022 | 73.068 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 332 | VAL | 0 | 0.011 | 0.014 | 75.230 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 333 | SER | 0 | -0.041 | -0.026 | 76.255 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 334 | ALA | 0 | -0.045 | -0.033 | 77.838 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 335 | ALA | 0 | 0.079 | 0.040 | 79.738 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 336 | ARG | 1 | 0.934 | 0.966 | 78.182 | -4.191 | -4.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 337 | LYS | 1 | 0.912 | 0.950 | 78.314 | -4.202 | -4.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 338 | ALA | 0 | -0.037 | -0.005 | 83.885 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 339 | ILE | 0 | 0.037 | 0.019 | 84.456 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 340 | ILE | 0 | -0.020 | 0.001 | 85.208 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 341 | ARG | 1 | 0.787 | 0.885 | 84.987 | -3.839 | -3.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 342 | HIS | 0 | -0.036 | -0.013 | 90.054 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 343 | ASP | -1 | -0.772 | -0.820 | 87.344 | 3.745 | 3.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 344 | PHE | 0 | 0.044 | 0.000 | 87.745 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 345 | SER | 0 | -0.022 | -0.014 | 87.735 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 346 | THR | 0 | -0.052 | -0.058 | 82.360 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 347 | VAL | 0 | -0.031 | -0.031 | 82.866 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 348 | LEU | 0 | 0.036 | 0.029 | 82.773 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 349 | THR | 0 | 0.012 | -0.001 | 79.503 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 350 | VAL | 0 | 0.000 | -0.006 | 77.897 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 351 | PHE | 0 | -0.009 | 0.004 | 78.155 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 352 | PRO | 0 | 0.015 | 0.002 | 77.690 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 353 | ILE | 0 | 0.028 | 0.021 | 72.843 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 354 | LEU | 0 | 0.003 | 0.010 | 73.846 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 355 | ARG | 1 | 0.802 | 0.872 | 74.774 | -4.042 | -4.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 356 | HIS | 0 | 0.034 | 0.022 | 68.914 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 357 | LEU | 0 | -0.001 | 0.002 | 69.194 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 358 | LYS | 1 | 0.804 | 0.882 | 70.015 | -4.247 | -4.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 359 | GLN | 0 | -0.030 | -0.021 | 71.024 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 360 | THR | 0 | 0.033 | 0.012 | 65.363 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 361 | LYS | 1 | 0.819 | 0.902 | 65.832 | -4.795 | -4.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 362 | PRO | 0 | -0.009 | -0.012 | 65.197 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 363 | GLU | -1 | -0.796 | -0.875 | 62.121 | 5.287 | 5.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 364 | PHE | 0 | 0.004 | -0.011 | 61.105 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 365 | ASP | -1 | -0.836 | -0.904 | 60.657 | 5.116 | 5.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 366 | GLN | 0 | -0.047 | -0.016 | 58.416 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 367 | VAL | 0 | -0.006 | -0.005 | 56.550 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 368 | LEU | 0 | 0.002 | 0.013 | 55.666 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 369 | GLN | 0 | 0.075 | 0.068 | 56.426 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 370 | GLY | 0 | -0.043 | -0.033 | 53.217 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 371 | THR | 0 | -0.050 | -0.031 | 53.224 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 372 | ALA | 0 | 0.034 | 0.002 | 55.094 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 373 | ALA | 0 | 0.005 | -0.010 | 56.868 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 374 | SER | 0 | -0.009 | -0.011 | 58.462 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 375 | THR | 0 | -0.022 | -0.028 | 56.692 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 376 | LYS | 1 | 0.868 | 0.928 | 57.606 | -5.696 | -5.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 377 | ASN | 0 | -0.021 | -0.018 | 61.800 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 378 | LYS | 1 | 0.794 | 0.897 | 59.634 | -5.518 | -5.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 379 | LEU | 0 | 0.073 | 0.037 | 65.096 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 380 | PRO | 0 | -0.029 | -0.025 | 66.389 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 381 | GLY | 0 | 0.028 | 0.041 | 68.590 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 382 | LEU | 0 | 0.046 | 0.036 | 69.206 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 383 | ILE | 0 | -0.034 | -0.020 | 70.223 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 384 | THR | 0 | 0.018 | -0.001 | 72.980 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 385 | SER | 0 | -0.074 | -0.036 | 73.982 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 386 | MET | 0 | -0.023 | -0.023 | 74.079 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 387 | GLU | -1 | -0.820 | -0.904 | 76.790 | 4.186 | 4.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 388 | THR | 0 | 0.006 | -0.005 | 78.371 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 389 | ILE | 0 | -0.071 | -0.037 | 79.205 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 390 | GLY | 0 | 0.049 | 0.015 | 81.276 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 391 | ALA | 0 | 0.030 | 0.005 | 83.077 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 392 | LYS | 1 | 0.800 | 0.883 | 84.506 | -3.800 | -3.800 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 393 | ALA | 0 | 0.011 | 0.006 | 85.414 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 394 | LEU | 0 | 0.024 | 0.013 | 86.631 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 395 | GLU | -1 | -0.765 | -0.855 | 89.111 | 3.522 | 3.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 396 | ASP | -1 | -0.809 | -0.884 | 89.601 | 3.632 | 3.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 397 | PHE | 0 | -0.009 | 0.001 | 91.400 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 398 | ALA | 0 | -0.015 | -0.010 | 93.224 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 399 | ASP | -1 | -0.784 | -0.887 | 94.799 | 3.348 | 3.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 400 | ASN | 0 | -0.039 | -0.025 | 94.091 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 401 | ILE | 0 | -0.009 | -0.002 | 96.862 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 402 | LYS | 1 | 0.759 | 0.882 | 98.197 | -3.380 | -3.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 403 | ASN | 0 | -0.053 | -0.035 | 98.297 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 404 | ASP | -1 | -0.807 | -0.874 | 101.122 | 3.191 | 3.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 405 | PRO | 0 | -0.010 | -0.001 | 102.385 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 406 | ASP | -1 | -0.785 | -0.871 | 105.610 | 3.010 | 3.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 407 | LYS | 1 | 0.812 | 0.883 | 109.002 | -3.024 | -3.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 408 | GLU | -1 | -0.845 | -0.937 | 110.554 | 2.862 | 2.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 409 | TYR | 0 | -0.048 | -0.021 | 105.339 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 410 | ASN | 0 | -0.020 | -0.015 | 105.211 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 411 | MET | 0 | 0.030 | 0.031 | 108.295 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 412 | PRO | 0 | -0.006 | 0.020 | 110.068 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 413 | LYS | 1 | 0.923 | 0.940 | 112.515 | -2.879 | -2.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 414 | ASP | -1 | -0.831 | -0.899 | 114.236 | 2.866 | 2.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 415 | GLY | 0 | 0.046 | 0.025 | 114.717 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 416 | THR | 0 | -0.021 | -0.004 | 110.230 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 417 | VAL | 0 | -0.056 | -0.033 | 106.222 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 418 | HIS | 0 | -0.003 | -0.014 | 104.777 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 419 | GLU | -1 | -0.831 | -0.907 | 100.208 | 3.285 | 3.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 420 | LEU | 0 | 0.022 | 0.019 | 100.056 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 421 | THR | 0 | -0.029 | -0.036 | 100.944 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 422 | SER | 0 | -0.030 | -0.018 | 100.967 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 423 | ASN | 0 | -0.034 | -0.036 | 97.306 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 424 | ALA | 0 | 0.002 | 0.006 | 96.516 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 425 | ILE | 0 | -0.039 | -0.022 | 96.774 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 426 | LEU | 0 | 0.018 | 0.014 | 93.964 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 427 | PHE | 0 | 0.022 | 0.012 | 88.934 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 428 | LEU | 0 | -0.009 | -0.019 | 91.980 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 429 | GLN | 0 | -0.051 | -0.035 | 93.069 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 430 | GLN | 0 | 0.022 | 0.015 | 88.879 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 431 | LEU | 0 | 0.000 | 0.005 | 87.652 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 432 | LEU | 0 | -0.082 | -0.045 | 88.350 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 433 | ASP | -1 | -0.886 | -0.934 | 85.383 | 3.775 | 3.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 434 | PHE | 0 | -0.029 | -0.020 | 81.001 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 435 | GLN | 0 | 0.015 | 0.004 | 84.617 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 436 | GLU | -1 | -0.751 | -0.839 | 80.771 | 4.023 | 4.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 437 | THR | 0 | -0.039 | -0.034 | 79.522 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 438 | ALA | 0 | 0.040 | 0.010 | 81.485 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 439 | GLY | 0 | 0.007 | 0.006 | 84.657 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 440 | ALA | 0 | -0.073 | -0.041 | 79.633 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 441 | MET | 0 | 0.008 | 0.036 | 80.943 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 442 | LEU | 0 | -0.032 | -0.004 | 81.948 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 443 | ALA | 0 | -0.006 | -0.013 | 82.916 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 444 | SER | 0 | -0.087 | -0.048 | 78.989 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 445 | GLN | 0 | -0.061 | -0.036 | 80.253 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 446 | GLU | -1 | -0.986 | -0.977 | 83.280 | 3.733 | 3.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 455 | SER | 0 | 0.067 | 0.034 | 81.243 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 456 | SER | 0 | 0.028 | -0.006 | 81.949 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 457 | GLU | -1 | -0.807 | -0.889 | 84.094 | 3.571 | 3.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 458 | PHE | 0 | -0.031 | -0.005 | 85.250 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 459 | SER | 0 | 0.004 | -0.005 | 84.077 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 460 | LYS | 1 | 0.977 | 0.999 | 86.193 | -3.653 | -3.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 461 | ARG | 1 | 0.810 | 0.893 | 89.054 | -3.532 | -3.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 462 | LEU | 0 | 0.021 | 0.034 | 87.108 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 463 | LEU | 0 | 0.056 | 0.026 | 88.184 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 464 | SER | 0 | -0.023 | -0.017 | 90.291 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 465 | THR | 0 | -0.014 | -0.034 | 93.487 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 466 | TYR | 0 | -0.065 | -0.045 | 91.594 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 467 | ILE | 0 | 0.034 | 0.013 | 92.430 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 468 | CYS | 0 | -0.059 | -0.031 | 95.509 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 469 | LYS | 1 | 0.825 | 0.916 | 92.658 | -3.568 | -3.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 470 | VAL | 0 | 0.022 | 0.022 | 94.773 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 471 | LEU | 0 | 0.006 | 0.002 | 97.981 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 472 | GLY | 0 | 0.009 | 0.005 | 101.038 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 473 | ASN | 0 | -0.050 | -0.046 | 99.983 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 474 | LEU | 0 | 0.050 | 0.028 | 101.568 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 475 | GLN | 0 | -0.026 | -0.016 | 103.254 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 476 | LEU | 0 | 0.038 | 0.018 | 105.405 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 477 | ASN | 0 | 0.017 | 0.013 | 104.143 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 478 | LEU | 0 | 0.004 | -0.005 | 106.409 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 479 | LEU | 0 | -0.030 | -0.016 | 108.724 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 480 | SER | 0 | -0.032 | -0.004 | 109.090 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 481 | LYS | 1 | 0.795 | 0.861 | 105.038 | -3.148 | -3.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 482 | SER | 0 | -0.046 | -0.028 | 111.108 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 483 | LYS | 1 | 0.825 | 0.913 | 114.271 | -2.878 | -2.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 484 | VAL | 0 | 0.016 | 0.029 | 112.763 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 485 | TYR | 0 | -0.038 | -0.038 | 114.377 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 486 | GLU | -1 | -0.910 | -0.955 | 118.913 | 2.650 | 2.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 487 | ASP | -1 | -0.866 | -0.930 | 122.168 | 2.626 | 2.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 488 | PRO | 0 | 0.029 | 0.003 | 121.388 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 489 | ALA | 0 | -0.011 | -0.008 | 121.288 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 490 | LEU | 0 | -0.013 | 0.008 | 118.137 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 491 | SER | 0 | -0.007 | -0.025 | 117.114 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 492 | ALA | 0 | -0.031 | -0.006 | 116.461 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 493 | ILE | 0 | 0.005 | 0.000 | 116.917 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 494 | PHE | 0 | 0.034 | 0.024 | 109.541 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 495 | LEU | 0 | -0.026 | 0.000 | 111.914 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 496 | HIS | 0 | -0.011 | 0.003 | 112.311 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 497 | ASN | 0 | -0.027 | -0.040 | 111.937 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 498 | ASN | 0 | 0.034 | 0.037 | 107.990 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 499 | TYR | 0 | 0.010 | 0.002 | 107.764 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 500 | ASN | 0 | -0.012 | -0.023 | 108.574 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 501 | TYR | 0 | -0.004 | 0.005 | 101.250 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 502 | ILE | 0 | 0.025 | 0.025 | 103.318 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 503 | LEU | 0 | -0.004 | 0.010 | 104.018 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 504 | LYS | 1 | 0.879 | 0.926 | 105.212 | -2.937 | -2.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 505 | SER | 0 | -0.048 | -0.040 | 101.203 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 506 | LEU | 0 | -0.028 | -0.021 | 100.325 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 507 | GLU | -1 | -0.802 | -0.873 | 100.669 | 3.092 | 3.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 508 | LYS | 1 | 0.795 | 0.898 | 99.891 | -3.177 | -3.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 509 | SER | 0 | 0.028 | 0.016 | 95.523 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 510 | GLU | -1 | -0.857 | -0.918 | 91.640 | 3.564 | 3.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 511 | LEU | 0 | 0.050 | 0.023 | 95.105 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 512 | ILE | 0 | 0.018 | 0.012 | 96.938 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 513 | GLN | 0 | -0.018 | -0.006 | 94.170 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 514 | LEU | 0 | 0.002 | -0.001 | 91.105 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 515 | VAL | 0 | 0.035 | 0.032 | 95.274 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 516 | ALA | 0 | 0.019 | 0.021 | 98.449 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 517 | VAL | 0 | -0.004 | 0.011 | 93.261 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 518 | THR | 0 | -0.030 | -0.038 | 95.721 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 519 | GLN | 0 | -0.039 | -0.021 | 98.473 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 520 | LYS | 1 | 0.881 | 0.923 | 98.697 | -3.311 | -3.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 521 | THR | 0 | 0.029 | 0.022 | 103.384 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 522 | ALA | 0 | 0.012 | 0.030 | 103.751 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 523 | GLU | -1 | -0.855 | -0.917 | 105.158 | 3.033 | 3.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 524 | ARG | 1 | 0.877 | 0.889 | 106.817 | -2.948 | -2.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 525 | SER | 0 | 0.015 | -0.008 | 108.659 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 526 | TYR | 0 | 0.024 | 0.014 | 103.455 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 527 | ARG | 1 | 0.786 | 0.853 | 108.081 | -3.037 | -3.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 528 | GLU | -1 | -0.791 | -0.858 | 112.712 | 2.865 | 2.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 529 | HIS | 0 | -0.047 | -0.031 | 112.393 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 530 | ILE | 0 | -0.013 | -0.007 | 110.615 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 531 | GLU | -1 | -0.817 | -0.891 | 114.952 | 2.707 | 2.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 532 | GLN | 0 | -0.004 | -0.005 | 117.971 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 533 | GLN | 0 | -0.046 | -0.017 | 115.492 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 534 | ILE | 0 | 0.018 | 0.014 | 118.063 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 535 | GLN | 0 | -0.042 | -0.040 | 120.924 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 536 | THR | 0 | -0.082 | -0.056 | 121.028 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 537 | TYR | 0 | 0.005 | -0.016 | 121.702 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 538 | GLN | 0 | 0.025 | 0.019 | 123.499 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 539 | ARG | 1 | 0.891 | 0.957 | 123.256 | -2.679 | -2.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 540 | SER | 0 | -0.026 | -0.019 | 126.743 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 541 | TRP | 0 | 0.054 | 0.004 | 128.018 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 542 | LEU | 0 | 0.007 | 0.024 | 131.223 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 543 | LYS | 1 | 0.802 | 0.878 | 133.288 | -2.471 | -2.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 544 | VAL | 0 | -0.026 | -0.007 | 133.814 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 545 | THR | 0 | 0.061 | 0.005 | 134.761 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 546 | ASP | -1 | -0.814 | -0.895 | 137.349 | 2.386 | 2.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 547 | TYR | 0 | -0.054 | -0.009 | 139.373 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 548 | ILE | 0 | -0.052 | -0.028 | 138.984 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 549 | ALA | 0 | 0.047 | 0.032 | 139.501 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 550 | GLU | -1 | -0.776 | -0.877 | 141.635 | 2.270 | 2.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 551 | LYS | 1 | 0.799 | 0.897 | 137.627 | -2.404 | -2.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 552 | ASN | 0 | -0.032 | -0.006 | 143.364 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 553 | LEU | 0 | 0.012 | 0.017 | 145.485 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 554 | PRO | 0 | -0.053 | -0.019 | 148.303 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 555 | VAL | 0 | 0.041 | 0.010 | 150.313 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 556 | PHE | 0 | -0.033 | -0.007 | 152.012 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 557 | GLN | 0 | 0.052 | 0.018 | 150.394 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 558 | PRO | 0 | -0.007 | 0.004 | 155.077 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 559 | GLY | 0 | 0.067 | 0.016 | 158.126 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 560 | VAL | 0 | -0.058 | -0.019 | 160.320 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 561 | LYN | 0 | 0.076 | 0.052 | 162.707 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 562 | LEU | 0 | 0.000 | 0.003 | 156.891 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 563 | ARG | 1 | 0.874 | 0.899 | 160.187 | -2.053 | -2.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 564 | ASP | -1 | -0.821 | -0.901 | 159.710 | 2.066 | 2.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 565 | LYS | 1 | 0.909 | 0.931 | 157.171 | -2.047 | -2.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 566 | GLU | -1 | -0.797 | -0.872 | 155.524 | 2.111 | 2.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 567 | ARG | 1 | 0.892 | 0.945 | 154.426 | -2.041 | -2.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 568 | GLN | 0 | -0.090 | -0.037 | 151.452 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 569 | MET | 0 | 0.032 | 0.032 | 150.783 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 570 | ILE | 0 | 0.074 | 0.028 | 149.769 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 571 | LYS | 1 | 0.845 | 0.937 | 148.959 | -2.114 | -2.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 572 | GLU | -1 | -0.853 | -0.921 | 146.867 | 2.236 | 2.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 573 | ARG | 1 | 0.773 | 0.882 | 145.103 | -2.223 | -2.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 574 | PHE | 0 | 0.033 | 0.010 | 144.038 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 575 | LYS | 1 | 0.786 | 0.918 | 143.626 | -2.264 | -2.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 576 | GLY | 0 | 0.045 | 0.018 | 141.714 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 577 | PHE | 0 | 0.014 | 0.012 | 137.543 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 578 | ASN | 0 | -0.074 | -0.065 | 138.640 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 579 | ASP | -1 | -0.794 | -0.901 | 138.241 | 2.342 | 2.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 580 | GLY | 0 | 0.028 | 0.018 | 136.178 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 581 | LEU | 0 | 0.008 | 0.005 | 133.649 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 582 | GLU | -1 | -0.781 | -0.867 | 133.446 | 2.396 | 2.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 583 | GLU | -1 | -0.843 | -0.892 | 132.252 | 2.481 | 2.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 584 | LEU | 0 | 0.022 | 0.022 | 128.956 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 585 | CYS | 0 | -0.030 | -0.023 | 128.819 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 586 | LYS | 1 | 0.910 | 0.959 | 128.611 | -2.492 | -2.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 587 | ILE | 0 | -0.016 | -0.005 | 125.545 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 588 | GLN | 0 | 0.051 | 0.030 | 124.283 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 589 | LYS | 1 | 0.818 | 0.929 | 123.895 | -2.573 | -2.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 590 | VAL | 0 | -0.032 | -0.015 | 119.691 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 591 | TRP | 0 | -0.009 | 0.004 | 119.231 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 592 | ALA | 0 | 0.027 | 0.015 | 115.312 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 593 | ILE | 0 | 0.017 | 0.016 | 115.711 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 594 | PRO | 0 | -0.009 | 0.009 | 111.228 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 595 | ASP | -1 | -0.772 | -0.862 | 111.394 | 2.948 | 2.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 596 | THR | 0 | 0.068 | 0.019 | 113.133 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 597 | GLU | -1 | -0.824 | -0.894 | 113.639 | 2.816 | 2.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 598 | GLN | 0 | -0.031 | -0.029 | 114.373 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 599 | ARG | 1 | 0.788 | 0.878 | 115.345 | -2.843 | -2.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 600 | ASP | -1 | -0.825 | -0.907 | 119.083 | 2.706 | 2.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 601 | LYS | 1 | 0.798 | 0.891 | 116.530 | -2.849 | -2.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 602 | ILE | 0 | -0.017 | -0.006 | 118.887 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 603 | ARG | 1 | 0.757 | 0.856 | 121.010 | -2.727 | -2.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 604 | GLN | 0 | -0.051 | -0.034 | 124.872 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 605 | ALA | 0 | 0.035 | 0.023 | 125.047 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 606 | GLN | 0 | -0.001 | 0.000 | 126.815 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 607 | LYS | 1 | 0.786 | 0.873 | 127.641 | -2.604 | -2.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 608 | ASP | -1 | -0.855 | -0.922 | 129.487 | 2.511 | 2.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 609 | ILE | 0 | 0.031 | 0.019 | 129.516 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 610 | VAL | 0 | -0.001 | 0.005 | 132.645 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 611 | LYS | 1 | 0.778 | 0.870 | 133.488 | -2.471 | -2.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 612 | GLU | -1 | -0.931 | -0.947 | 136.292 | 2.384 | 2.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 613 | THR | 0 | -0.013 | -0.016 | 137.002 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 614 | TYR | 0 | -0.022 | -0.038 | 139.005 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 615 | GLY | 0 | 0.012 | 0.002 | 140.448 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 616 | ALA | 0 | 0.024 | 0.016 | 142.250 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 617 | PHE | 0 | -0.022 | 0.003 | 143.658 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 618 | LEU | 0 | -0.005 | -0.010 | 143.710 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 619 | HIS | 0 | 0.001 | 0.000 | 146.253 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 620 | ARG | 1 | 0.759 | 0.852 | 145.267 | -2.271 | -2.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 621 | TYR | 0 | 0.002 | -0.013 | 148.006 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 622 | GLY | 0 | -0.024 | -0.022 | 149.269 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 623 | SER | 0 | -0.047 | -0.019 | 150.201 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 624 | VAL | 0 | 0.008 | 0.024 | 152.881 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 625 | PRO | 0 | 0.028 | 0.009 | 155.169 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 626 | PHE | 0 | 0.016 | -0.002 | 150.298 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 627 | THR | 0 | -0.050 | -0.042 | 152.770 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 628 | LYS | 1 | 0.979 | 0.993 | 156.134 | -2.036 | -2.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 629 | ASN | 0 | -0.015 | -0.006 | 152.616 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 630 | PRO | 0 | 0.079 | 0.025 | 151.571 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 631 | GLU | -1 | -0.797 | -0.903 | 148.013 | 2.191 | 2.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 632 | LYS | 1 | 0.863 | 0.943 | 146.863 | -2.152 | -2.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 633 | TYR | 0 | -0.062 | -0.043 | 146.811 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 634 | ILE | 0 | 0.013 | 0.015 | 145.768 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 635 | LYS | 1 | 0.788 | 0.889 | 140.513 | -2.349 | -2.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 636 | TYR | 0 | -0.057 | -0.050 | 138.262 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 637 | ARG | 1 | 0.969 | 0.987 | 139.288 | -2.359 | -2.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 638 | VAL | 0 | 0.076 | 0.023 | 138.049 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 639 | GLU | -1 | -0.829 | -0.898 | 135.878 | 2.440 | 2.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 640 | GLN | 0 | 0.021 | 0.029 | 135.373 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 641 | VAL | 0 | 0.021 | 0.004 | 134.925 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 642 | GLY | 0 | 0.027 | 0.018 | 132.616 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 643 | ASP | -1 | -0.812 | -0.918 | 131.028 | 2.486 | 2.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 644 | MET | 0 | -0.130 | -0.054 | 130.276 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 645 | ILE | 0 | 0.021 | 0.013 | 128.006 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 646 | ASP | -1 | -0.753 | -0.876 | 126.514 | 2.609 | 2.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 647 | ARG | 1 | 0.814 | 0.894 | 125.333 | -2.495 | -2.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 648 | LEU | 0 | -0.018 | -0.001 | 124.564 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 649 | PHE | 0 | 0.007 | -0.003 | 119.795 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 650 | ASP | -1 | -0.752 | -0.828 | 118.450 | 2.806 | 2.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 651 | THR | 0 | -0.026 | -0.007 | 117.916 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 652 | SER | 0 | -0.025 | -0.006 | 119.680 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |