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: 1N8JZ
Calculation Name: 2YL2-A-Xray372
Preferred Name: Acetyl-CoA carboxylase 1
Target Type: SINGLE PROTEIN
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2YL2
Chain ID: A
ChEMBL ID: CHEMBL3351
UniProt ID: Q13085
Base Structure: X-ray
Registration Date: 2023-09-23
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 | OptHSide |
| 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 | 482 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9589966.476411 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9400139.675067 |
| FMO2-HF: Total energy | -189826.801344 |
| FMO2-MP2: Total energy | -190376.29373 |
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:139:VAL)
Summations of interaction energy for
fragment #1(A:139:VAL)
| 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. |
| -14.556 | -3.446 | 9.423 | -6.107 | -14.43 | -0.017 |
Interaction energy analysis for fragmet #1(A:139:VAL)
| 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 | 141 | SER | 0 | -0.009 | -0.011 | 2.779 | -1.908 | 1.497 | 0.047 | -1.742 | -1.710 | 0.004 |
| 4 | A | 142 | PRO | 0 | 0.043 | 0.013 | 3.353 | -0.487 | 0.380 | 0.040 | -0.385 | -0.522 | -0.003 |
| 5 | A | 143 | ALA | 0 | 0.029 | 0.012 | 5.838 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 144 | GLU | -1 | -0.839 | -0.918 | 2.760 | -3.606 | -1.331 | 0.523 | -1.065 | -1.733 | -0.008 |
| 7 | A | 145 | PHE | 0 | -0.016 | -0.011 | 2.096 | -1.051 | 0.199 | 4.516 | -2.055 | -3.711 | 0.002 |
| 8 | A | 146 | VAL | 0 | 0.028 | 0.013 | 3.064 | 1.285 | 0.207 | 0.040 | 1.397 | -0.360 | -0.001 |
| 9 | A | 147 | THR | 0 | -0.020 | 0.005 | 5.941 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 148 | ARG | 1 | 0.828 | 0.914 | 2.739 | -3.496 | -2.718 | 0.339 | -0.224 | -0.894 | 0.001 |
| 11 | A | 149 | PHE | 0 | -0.048 | -0.043 | 2.984 | -0.884 | -0.108 | 0.128 | -0.176 | -0.728 | 0.001 |
| 12 | A | 150 | GLY | 0 | -0.010 | 0.000 | 6.457 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 151 | GLY | 0 | 0.007 | 0.019 | 8.642 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 152 | ASN | 0 | -0.038 | -0.039 | 10.406 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 153 | LYS | 1 | 0.904 | 0.961 | 12.040 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 154 | VAL | 0 | 0.019 | 0.014 | 9.181 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 155 | ILE | 0 | -0.036 | -0.022 | 10.172 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 156 | GLU | -1 | -0.886 | -0.943 | 9.954 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 157 | LYS | 1 | 0.822 | 0.924 | 11.710 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 158 | VAL | 0 | 0.040 | 0.024 | 14.091 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 159 | LEU | 0 | -0.033 | -0.007 | 16.814 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 160 | ILE | 0 | -0.019 | -0.012 | 19.232 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 161 | ALA | 0 | -0.009 | -0.012 | 22.053 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 162 | ASN | 0 | -0.042 | -0.054 | 25.320 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 163 | ASN | 0 | -0.011 | -0.017 | 26.678 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 164 | GLY | 0 | 0.050 | 0.029 | 27.389 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 165 | ILE | 0 | 0.048 | 0.012 | 25.579 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 166 | ALA | 0 | 0.021 | 0.033 | 24.498 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 167 | ALA | 0 | -0.001 | -0.004 | 22.604 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 168 | VAL | 0 | 0.009 | -0.002 | 21.422 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 169 | LYS | 1 | 0.766 | 0.854 | 19.334 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 170 | CYS | 0 | -0.022 | -0.001 | 18.096 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 171 | MET | 0 | -0.002 | 0.011 | 16.608 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 172 | ARG | 1 | 0.835 | 0.886 | 15.815 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 173 | SER | 0 | 0.010 | 0.013 | 15.780 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 174 | ILE | 0 | 0.022 | 0.022 | 11.147 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 175 | ARG | 1 | 0.814 | 0.898 | 11.116 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 176 | ARG | 1 | 0.967 | 0.984 | 11.366 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 177 | TRP | 0 | 0.045 | 0.023 | 5.917 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 178 | SER | 0 | -0.014 | -0.009 | 6.849 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 179 | TYR | 0 | -0.013 | -0.001 | 6.642 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 180 | GLU | -1 | -0.866 | -0.922 | 7.999 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 181 | MET | 0 | -0.012 | 0.001 | 2.561 | -0.779 | 0.038 | 0.548 | -0.212 | -1.154 | 0.000 |
| 44 | A | 182 | PHE | 0 | 0.011 | -0.002 | 2.571 | -5.811 | -3.866 | 3.243 | -1.631 | -3.557 | -0.013 |
| 45 | A | 183 | ARG | 1 | 0.812 | 0.919 | 4.389 | 1.666 | 1.741 | -0.001 | -0.014 | -0.061 | 0.000 |
| 46 | A | 184 | ASN | 0 | 0.035 | 0.007 | 7.757 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 185 | GLU | -1 | -0.829 | -0.918 | 8.634 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 186 | ARG | 1 | 0.770 | 0.860 | 11.178 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 187 | ALA | 0 | -0.051 | -0.010 | 6.981 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 188 | ILE | 0 | 0.000 | 0.015 | 7.645 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 189 | ARG | 1 | 0.934 | 0.960 | 10.953 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 190 | PHE | 0 | 0.026 | -0.013 | 13.738 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 191 | VAL | 0 | -0.012 | -0.004 | 17.607 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 192 | VAL | 0 | -0.010 | -0.005 | 21.059 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 193 | MET | 0 | 0.029 | 0.032 | 24.033 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 194 | VAL | 0 | 0.013 | -0.008 | 27.581 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 195 | THR | 0 | 0.034 | 0.039 | 30.354 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 196 | PRO | 0 | 0.022 | 0.000 | 33.997 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 197 | GLU | -1 | -0.800 | -0.898 | 36.775 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 198 | ASP | -1 | -0.730 | -0.828 | 31.625 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 199 | LEU | 0 | -0.026 | -0.016 | 32.008 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 200 | LYS | 1 | 0.890 | 0.944 | 33.897 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 201 | ALA | 0 | -0.004 | -0.002 | 34.901 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 202 | ASN | 0 | -0.052 | -0.030 | 32.854 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 203 | ALA | 0 | 0.028 | 0.029 | 30.152 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 204 | GLU | -1 | -0.704 | -0.855 | 26.765 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 205 | TYR | 0 | -0.037 | -0.041 | 24.309 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 206 | ILE | 0 | -0.014 | 0.000 | 23.921 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 207 | LYS | 1 | 0.914 | 0.954 | 24.915 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 208 | MET | 0 | -0.040 | 0.009 | 20.212 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 209 | ALA | 0 | 0.049 | 0.034 | 20.056 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 210 | ASP | -1 | -0.817 | -0.876 | 16.451 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 211 | HIS | 0 | 0.006 | -0.002 | 19.480 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 212 | TYR | 0 | -0.002 | 0.006 | 22.377 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 213 | VAL | 0 | -0.001 | -0.001 | 25.568 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 214 | PRO | 0 | -0.032 | -0.001 | 28.144 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 215 | VAL | 0 | 0.006 | -0.003 | 30.308 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 216 | PRO | 0 | 0.016 | -0.006 | 33.129 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 217 | GLY | 0 | 0.060 | 0.027 | 36.144 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 218 | GLY | 0 | -0.047 | -0.018 | 38.236 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 219 | PRO | 0 | 0.011 | 0.004 | 38.346 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 220 | ASN | 0 | 0.056 | 0.002 | 34.021 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 221 | ASN | 0 | 0.007 | 0.018 | 34.751 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 222 | ASN | 0 | -0.048 | -0.025 | 36.787 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 223 | ASN | 0 | -0.034 | -0.032 | 32.769 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 224 | TYR | 0 | -0.029 | -0.051 | 28.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 225 | ALA | 0 | -0.004 | -0.010 | 29.865 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 226 | ASN | 0 | -0.040 | -0.006 | 32.428 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 227 | VAL | 0 | 0.046 | 0.012 | 29.726 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 228 | GLU | -1 | -0.836 | -0.905 | 30.177 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 229 | LEU | 0 | -0.009 | 0.001 | 30.810 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 230 | ILE | 0 | -0.005 | -0.006 | 25.630 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 231 | LEU | 0 | -0.013 | -0.003 | 26.473 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 232 | ASP | -1 | -0.843 | -0.908 | 26.964 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 233 | ILE | 0 | -0.013 | -0.013 | 24.914 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 234 | ALA | 0 | -0.012 | -0.017 | 22.851 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 235 | LYS | 1 | 0.893 | 0.936 | 22.959 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 236 | ARG | 1 | 0.857 | 0.933 | 25.206 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 237 | ILE | 0 | -0.088 | -0.014 | 20.997 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 238 | PRO | 0 | 0.025 | 0.029 | 19.957 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 239 | VAL | 0 | -0.023 | -0.033 | 18.383 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 240 | GLN | 0 | 0.010 | -0.008 | 13.931 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 241 | ALA | 0 | 0.000 | 0.002 | 15.826 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 242 | VAL | 0 | 0.009 | 0.012 | 17.638 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 243 | TRP | 0 | 0.018 | 0.021 | 18.385 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 244 | ALA | 0 | 0.028 | 0.006 | 20.400 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 245 | GLY | 0 | 0.011 | 0.021 | 22.912 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 246 | TRP | 0 | 0.064 | 0.006 | 23.369 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 247 | GLY | 0 | 0.015 | 0.023 | 27.627 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 248 | HIS | 0 | 0.034 | 0.014 | 29.153 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 249 | ALA | 0 | 0.022 | 0.020 | 29.157 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 250 | SER | 0 | -0.081 | -0.065 | 26.871 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 251 | GLU | -1 | -0.790 | -0.869 | 27.716 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 252 | ASN | 0 | 0.015 | 0.017 | 30.307 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 253 | PRO | 0 | 0.107 | 0.021 | 30.052 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 254 | LYS | 1 | 0.904 | 0.951 | 30.193 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 255 | LEU | 0 | -0.006 | -0.001 | 25.822 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 256 | PRO | 0 | 0.017 | 0.007 | 24.703 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 257 | GLU | -1 | -0.849 | -0.900 | 25.906 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 258 | LEU | 0 | 0.000 | -0.017 | 28.355 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 259 | LEU | 0 | -0.031 | -0.001 | 22.808 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 260 | LEU | 0 | 0.034 | 0.032 | 23.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 261 | LYS | 1 | 0.825 | 0.891 | 24.766 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 262 | ASN | 0 | -0.050 | -0.031 | 25.848 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 263 | GLY | 0 | 0.038 | 0.041 | 22.407 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 264 | ILE | 0 | -0.091 | -0.050 | 20.045 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 265 | ALA | 0 | 0.041 | 0.019 | 16.916 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 266 | PHE | 0 | 0.008 | -0.010 | 18.977 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 267 | MET | 0 | -0.064 | -0.020 | 15.055 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 268 | GLY | 0 | 0.009 | -0.020 | 18.662 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 269 | PRO | 0 | 0.014 | 0.030 | 21.686 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 270 | PRO | 0 | 0.016 | 0.001 | 23.424 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 271 | SER | 0 | -0.029 | -0.039 | 25.367 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 272 | GLN | 0 | 0.009 | -0.011 | 28.885 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 273 | ALA | 0 | 0.047 | 0.025 | 27.199 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 274 | MET | 0 | -0.031 | 0.001 | 26.728 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 275 | TRP | 0 | 0.026 | 0.019 | 29.734 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 276 | ALA | 0 | 0.026 | 0.007 | 33.272 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 277 | LEU | 0 | -0.036 | -0.023 | 29.628 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 278 | GLY | 0 | 0.009 | 0.016 | 32.609 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 279 | ASP | -1 | -0.746 | -0.844 | 33.163 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 280 | LYS | 1 | 0.835 | 0.922 | 36.770 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 281 | ILE | 0 | 0.009 | 0.029 | 39.048 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 282 | ALA | 0 | -0.005 | -0.017 | 37.830 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 283 | SER | 0 | -0.006 | -0.015 | 35.557 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 284 | SER | 0 | -0.010 | -0.010 | 37.161 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 285 | ILE | 0 | -0.028 | -0.003 | 40.281 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 286 | VAL | 0 | -0.006 | 0.005 | 34.646 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 287 | ALA | 0 | 0.034 | 0.013 | 37.459 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 288 | GLN | 0 | 0.036 | 0.027 | 38.334 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 289 | THR | 0 | -0.062 | -0.047 | 39.247 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 290 | ALA | 0 | -0.037 | -0.012 | 36.545 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 291 | GLY | 0 | -0.047 | -0.010 | 38.466 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 292 | ILE | 0 | -0.026 | -0.003 | 35.555 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 293 | PRO | 0 | -0.003 | 0.002 | 40.072 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 294 | THR | 0 | 0.010 | -0.004 | 41.569 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 295 | LEU | 0 | -0.007 | -0.007 | 43.851 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 296 | PRO | 0 | -0.016 | -0.009 | 46.660 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 297 | TRP | 0 | -0.026 | -0.025 | 43.998 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 298 | SER | 0 | 0.059 | 0.003 | 48.561 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 299 | GLY | 0 | 0.060 | 0.031 | 46.921 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 300 | SER | 0 | 0.000 | 0.008 | 46.940 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 301 | GLY | 0 | -0.006 | 0.001 | 47.998 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 302 | LEU | 0 | -0.046 | 0.001 | 45.850 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 303 | ARG | 1 | 0.900 | 0.944 | 43.330 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 304 | VAL | 0 | 0.005 | 0.015 | 40.651 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 315 | ILE | 0 | 0.011 | 0.008 | 27.508 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 316 | LEU | 0 | -0.062 | -0.031 | 32.076 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 317 | ASN | 0 | -0.002 | -0.019 | 34.247 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 318 | VAL | 0 | 0.006 | 0.018 | 36.997 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 319 | PRO | 0 | 0.000 | 0.007 | 39.923 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 320 | GLN | 0 | 0.076 | 0.012 | 42.774 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 321 | GLU | -1 | -0.894 | -0.937 | 44.533 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 322 | LEU | 0 | 0.004 | 0.000 | 43.464 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 323 | TYR | 0 | -0.032 | -0.034 | 40.882 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 324 | GLU | -1 | -0.893 | -0.945 | 44.765 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 325 | LYS | 1 | 0.795 | 0.909 | 48.037 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 326 | GLY | 0 | 0.056 | 0.030 | 46.544 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 327 | TYR | 0 | -0.115 | -0.055 | 46.454 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 328 | VAL | 0 | -0.037 | -0.014 | 48.107 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 329 | LYS | 1 | 0.825 | 0.895 | 51.111 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 330 | ASP | -1 | -0.864 | -0.934 | 52.129 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 331 | VAL | 0 | -0.004 | -0.002 | 54.649 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 332 | ASP | -1 | -0.893 | -0.949 | 56.399 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 333 | ASP | -1 | -0.799 | -0.892 | 54.787 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 334 | GLY | 0 | -0.010 | -0.020 | 53.978 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 335 | LEU | 0 | -0.043 | -0.029 | 54.844 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 336 | GLN | 0 | 0.012 | 0.013 | 57.956 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 337 | ALA | 0 | 0.039 | 0.025 | 52.993 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 338 | ALA | 0 | -0.071 | -0.050 | 54.849 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 339 | GLU | -1 | -1.008 | -0.992 | 55.739 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 340 | GLU | -1 | -0.960 | -0.965 | 55.359 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 341 | VAL | 0 | -0.100 | -0.050 | 51.667 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 342 | GLY | 0 | 0.014 | 0.025 | 54.769 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 343 | TYR | 0 | -0.018 | -0.013 | 55.468 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 344 | PRO | 0 | -0.080 | -0.043 | 53.978 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 345 | VAL | 0 | 0.045 | 0.015 | 52.043 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 346 | MET | 0 | -0.059 | -0.018 | 46.065 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 347 | ILE | 0 | 0.011 | 0.031 | 49.073 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 348 | LYS | 1 | 0.849 | 0.904 | 40.660 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 349 | ALA | 0 | 0.058 | 0.030 | 43.207 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 350 | SER | 0 | -0.063 | -0.053 | 40.832 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 351 | GLU | -1 | -0.888 | -0.952 | 38.103 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 352 | GLY | 0 | -0.033 | 0.000 | 37.977 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 353 | GLY | 0 | 0.052 | 0.014 | 35.794 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 354 | GLY | 0 | -0.039 | -0.037 | 35.613 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 355 | GLY | 0 | -0.012 | -0.010 | 36.657 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 356 | LYS | 1 | 0.847 | 0.939 | 39.800 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 357 | GLY | 0 | 0.007 | 0.002 | 41.699 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 358 | ILE | 0 | 0.013 | 0.014 | 41.271 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 359 | ARG | 1 | 0.776 | 0.878 | 45.768 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 360 | LYS | 1 | 0.989 | 0.993 | 49.448 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 361 | VAL | 0 | -0.023 | -0.009 | 51.372 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 362 | ASN | 0 | -0.023 | -0.028 | 54.670 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 363 | ASN | 0 | -0.003 | -0.004 | 57.677 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 364 | ALA | 0 | 0.077 | 0.027 | 59.562 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 365 | ASP | -1 | -0.892 | -0.937 | 61.082 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 366 | ASP | -1 | -0.901 | -0.950 | 58.334 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 367 | PHE | 0 | -0.020 | -0.015 | 53.792 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 368 | PRO | 0 | 0.064 | 0.029 | 56.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 369 | ASN | 0 | 0.005 | 0.001 | 56.588 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 370 | LEU | 0 | -0.004 | -0.002 | 53.332 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 371 | PHE | 0 | 0.049 | 0.021 | 52.088 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 372 | ARG | 1 | 0.941 | 0.970 | 51.790 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 373 | GLN | 0 | -0.031 | -0.017 | 51.071 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 374 | VAL | 0 | -0.001 | 0.009 | 46.481 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 375 | GLN | 0 | 0.011 | 0.007 | 47.089 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 376 | ALA | 0 | -0.035 | -0.014 | 47.940 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 377 | GLU | -1 | -0.813 | -0.902 | 44.483 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 378 | VAL | 0 | -0.028 | -0.014 | 41.126 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 379 | PRO | 0 | 0.003 | 0.004 | 43.912 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 380 | GLY | 0 | -0.033 | -0.017 | 43.884 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 381 | SER | 0 | 0.013 | 0.027 | 41.847 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 382 | PRO | 0 | -0.011 | -0.001 | 42.453 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 383 | ILE | 0 | 0.012 | 0.000 | 44.694 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 384 | PHE | 0 | 0.054 | 0.025 | 42.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 385 | VAL | 0 | 0.006 | 0.001 | 47.539 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 386 | MET | 0 | -0.002 | 0.005 | 44.184 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 387 | ARG | 1 | 1.009 | 1.000 | 48.751 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 388 | LEU | 0 | -0.061 | -0.023 | 48.501 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 389 | ALA | 0 | -0.013 | -0.014 | 46.865 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 390 | LYS | 1 | 0.826 | 0.922 | 48.498 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 391 | GLN | 0 | 0.022 | 0.014 | 47.953 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 392 | SER | 0 | -0.026 | -0.015 | 44.279 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 393 | ARG | 1 | 0.780 | 0.864 | 39.949 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 394 | HIS | 0 | 0.008 | -0.005 | 36.654 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 395 | LEU | 0 | -0.033 | -0.017 | 35.431 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 396 | GLU | -1 | -0.722 | -0.824 | 30.873 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 397 | VAL | 0 | 0.040 | 0.019 | 28.459 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 398 | GLN | 0 | -0.053 | 0.004 | 23.422 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 399 | ILE | 0 | 0.017 | 0.003 | 24.384 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 400 | LEU | 0 | -0.009 | -0.009 | 16.731 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 401 | ALA | 0 | 0.036 | 0.028 | 20.796 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 402 | ASP | -1 | -0.703 | -0.840 | 16.585 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 403 | GLN | 0 | -0.051 | -0.034 | 16.696 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 404 | TYR | 0 | -0.106 | -0.078 | 14.306 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 405 | GLY | 0 | 0.028 | 0.034 | 20.277 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 406 | ASN | 0 | -0.081 | -0.042 | 18.456 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 407 | ALA | 0 | 0.000 | -0.019 | 21.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 408 | ILE | 0 | 0.010 | 0.015 | 19.375 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 409 | SER | 0 | 0.010 | -0.033 | 23.561 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 410 | LEU | 0 | -0.073 | -0.043 | 20.014 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 411 | PHE | 0 | 0.055 | 0.025 | 24.069 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 412 | GLY | 0 | 0.029 | -0.003 | 27.646 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 413 | ARG | 1 | 0.760 | 0.857 | 25.980 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 414 | ASP | -1 | -0.780 | -0.845 | 31.597 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 415 | CYS | 0 | -0.027 | -0.010 | 34.395 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 416 | SER | 0 | 0.017 | -0.028 | 36.370 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 417 | VAL | 0 | -0.027 | 0.003 | 39.580 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 418 | GLN | 0 | -0.034 | -0.024 | 39.157 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 419 | ARG | 1 | 0.889 | 0.946 | 42.017 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 420 | ARG | 1 | 0.899 | 0.924 | 43.657 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 421 | HIS | 0 | 0.016 | 0.009 | 42.180 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 422 | GLN | 0 | -0.016 | 0.025 | 38.958 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 423 | LYS | 1 | 0.851 | 0.899 | 33.923 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 424 | ILE | 0 | -0.072 | -0.041 | 37.052 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 425 | ILE | 0 | -0.019 | -0.013 | 36.477 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 426 | GLU | -1 | -0.868 | -0.948 | 31.336 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 427 | GLU | -1 | -0.807 | -0.872 | 32.984 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 428 | ALA | 0 | 0.020 | 0.029 | 28.372 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 429 | PRO | 0 | 0.064 | 0.033 | 29.850 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 430 | ALA | 0 | -0.006 | -0.009 | 31.076 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 431 | THR | 0 | -0.021 | -0.030 | 34.254 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 432 | ILE | 0 | -0.040 | -0.001 | 36.608 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 433 | ALA | 0 | 0.014 | 0.018 | 37.398 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 434 | THR | 0 | 0.006 | 0.008 | 38.780 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 435 | PRO | 0 | 0.038 | 0.003 | 36.147 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 436 | ALA | 0 | 0.059 | 0.035 | 36.198 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 437 | VAL | 0 | -0.022 | -0.010 | 37.920 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 438 | PHE | 0 | 0.018 | -0.010 | 31.280 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 439 | GLU | -1 | -0.877 | -0.926 | 32.574 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 440 | HIS | 0 | 0.034 | 0.009 | 33.556 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 441 | MET | 0 | -0.031 | 0.001 | 35.062 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 442 | GLU | -1 | -0.779 | -0.876 | 29.068 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 443 | GLN | 0 | 0.001 | 0.008 | 30.378 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 444 | CYS | 0 | -0.076 | -0.028 | 32.094 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 445 | ALA | 0 | -0.004 | -0.005 | 30.077 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 446 | VAL | 0 | 0.057 | 0.021 | 26.532 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 447 | LYS | 1 | 0.863 | 0.930 | 28.818 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 448 | LEU | 0 | 0.013 | 0.002 | 31.449 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 449 | ALA | 0 | 0.011 | 0.006 | 26.636 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 450 | LYS | 1 | 0.814 | 0.901 | 25.572 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 451 | MET | 0 | -0.046 | -0.015 | 28.344 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 452 | VAL | 0 | -0.002 | 0.005 | 30.518 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 453 | GLY | 0 | 0.000 | 0.015 | 26.907 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 454 | TYR | 0 | -0.078 | -0.077 | 23.901 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 455 | VAL | 0 | -0.008 | -0.003 | 19.502 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 456 | SER | 0 | 0.002 | 0.000 | 18.532 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 457 | ALA | 0 | 0.015 | 0.010 | 20.097 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 458 | GLY | 0 | 0.014 | 0.036 | 21.944 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 459 | THR | 0 | -0.046 | -0.017 | 25.739 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 460 | VAL | 0 | 0.001 | 0.024 | 28.649 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 461 | GLU | -1 | -0.799 | -0.868 | 31.601 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 462 | TYR | 0 | -0.003 | -0.039 | 33.337 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 463 | LEU | 0 | -0.001 | 0.005 | 37.697 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 464 | TYR | 0 | 0.050 | 0.012 | 39.924 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 465 | SER | 0 | -0.035 | -0.026 | 41.943 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 466 | GLN | 0 | 0.071 | 0.014 | 44.914 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 467 | ASP | -1 | -0.815 | -0.885 | 46.910 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 468 | GLY | 0 | 0.027 | 0.027 | 44.202 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 469 | SER | 0 | -0.066 | -0.039 | 43.684 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 470 | PHE | 0 | 0.009 | -0.009 | 38.435 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 471 | TYR | 0 | -0.063 | -0.035 | 41.328 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 472 | PHE | 0 | 0.021 | 0.016 | 34.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 473 | LEU | 0 | -0.069 | -0.030 | 37.859 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 474 | GLU | -1 | -0.761 | -0.885 | 35.795 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 475 | LEU | 0 | 0.028 | 0.016 | 28.687 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 476 | ASN | 0 | -0.007 | -0.011 | 29.524 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 477 | PRO | 0 | -0.011 | 0.001 | 27.799 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 478 | ARG | 1 | 0.742 | 0.853 | 24.885 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 479 | LEU | 0 | 0.004 | 0.022 | 20.533 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 480 | GLN | 0 | 0.086 | 0.021 | 24.426 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 481 | VAL | 0 | -0.030 | -0.010 | 25.985 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 482 | GLU | -1 | -0.796 | -0.910 | 27.201 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 483 | HIS | 0 | 0.016 | 0.008 | 21.361 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 484 | PRO | 0 | 0.009 | -0.008 | 23.014 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 485 | CYS | 0 | -0.033 | -0.012 | 24.083 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 486 | THR | 0 | 0.087 | 0.039 | 22.720 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 487 | GLU | -1 | -0.820 | -0.889 | 18.934 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 488 | MET | 0 | -0.056 | -0.026 | 20.739 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 489 | VAL | 0 | -0.005 | 0.021 | 23.195 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 490 | ALA | 0 | 0.024 | 0.012 | 21.571 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 491 | ASP | -1 | -0.844 | -0.864 | 18.113 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 492 | VAL | 0 | -0.011 | -0.004 | 16.190 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 493 | ASN | 0 | -0.052 | -0.034 | 13.343 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 494 | LEU | 0 | 0.064 | 0.012 | 15.008 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 495 | PRO | 0 | -0.027 | -0.017 | 16.015 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 496 | ALA | 0 | 0.024 | 0.017 | 10.887 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 497 | ALA | 0 | 0.032 | 0.033 | 11.664 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 498 | GLN | 0 | -0.005 | -0.010 | 13.662 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 499 | LEU | 0 | -0.005 | -0.005 | 9.927 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 500 | GLN | 0 | 0.010 | -0.025 | 8.135 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 501 | ILE | 0 | 0.016 | 0.016 | 10.691 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 502 | ALA | 0 | -0.018 | -0.001 | 14.106 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 503 | MET | 0 | -0.087 | -0.030 | 7.067 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 504 | GLY | 0 | 0.054 | 0.029 | 11.676 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 505 | ILE | 0 | -0.034 | -0.001 | 7.609 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 506 | PRO | 0 | 0.002 | 0.003 | 11.408 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 507 | LEU | 0 | 0.038 | 0.008 | 12.920 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 508 | TYR | 0 | 0.012 | 0.013 | 14.149 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 509 | ARG | 1 | 0.773 | 0.906 | 8.014 | -1.257 | -1.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 510 | ILE | 0 | -0.014 | 0.007 | 9.305 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 511 | LYS | 1 | 0.871 | 0.918 | 9.019 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 512 | ASP | -1 | -0.863 | -0.942 | 11.089 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 513 | ILE | 0 | 0.044 | 0.016 | 14.071 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 514 | ARG | 1 | 0.774 | 0.862 | 12.093 | -0.704 | -0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 515 | MET | 0 | -0.040 | -0.025 | 14.340 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 516 | MET | 0 | -0.008 | 0.019 | 16.878 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 517 | TYR | 0 | 0.007 | -0.010 | 19.182 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 518 | GLY | 0 | 0.018 | 0.023 | 20.296 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 519 | VAL | 0 | -0.022 | 0.003 | 16.387 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 520 | SER | 0 | -0.014 | -0.015 | 14.249 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 521 | PRO | 0 | 0.052 | 0.016 | 11.578 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 522 | TRP | 0 | -0.007 | -0.019 | 6.316 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 523 | GLY | 0 | -0.012 | 0.010 | 9.314 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 524 | ASP | -1 | -0.793 | -0.917 | 10.005 | 1.365 | 1.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 525 | SER | 0 | -0.011 | 0.008 | 12.419 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 526 | PRO | 0 | 0.031 | 0.013 | 16.215 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 527 | ILE | 0 | -0.015 | 0.001 | 16.688 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 528 | ASP | -1 | -0.844 | -0.897 | 19.895 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 529 | PHE | 0 | -0.008 | -0.047 | 17.796 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 530 | GLU | -1 | -0.867 | -0.927 | 23.774 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 531 | ASP | -1 | -0.928 | -0.964 | 26.840 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 532 | SER | 0 | -0.075 | -0.036 | 24.164 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 533 | ALA | 0 | 0.024 | 0.003 | 25.901 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 534 | HIS | 0 | -0.001 | 0.000 | 28.138 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 535 | VAL | 0 | -0.060 | -0.017 | 24.018 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 536 | PRO | 0 | -0.019 | 0.005 | 23.128 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 537 | CYS | 0 | -0.008 | -0.014 | 25.018 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 538 | PRO | 0 | -0.040 | -0.015 | 25.515 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 539 | ARG | 1 | 0.800 | 0.876 | 21.839 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 540 | GLY | 0 | 0.004 | 0.002 | 26.094 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 541 | HIS | 0 | -0.057 | -0.044 | 29.212 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 542 | VAL | 0 | 0.001 | -0.002 | 26.970 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 543 | ILE | 0 | -0.027 | 0.004 | 30.399 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 544 | ALA | 0 | 0.012 | -0.001 | 30.624 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 545 | ALA | 0 | -0.007 | -0.011 | 32.596 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 546 | ARG | 1 | 0.874 | 0.944 | 34.874 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 547 | ILE | 0 | -0.014 | -0.005 | 34.840 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 548 | THR | 0 | 0.039 | 0.011 | 37.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 561 | GLY | 0 | 0.007 | 0.010 | 32.817 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 562 | THR | 0 | -0.146 | -0.107 | 31.137 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 563 | VAL | 0 | -0.035 | -0.023 | 27.509 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 564 | GLN | 0 | -0.005 | 0.006 | 29.840 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 565 | GLU | -1 | -0.797 | -0.891 | 24.828 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 566 | LEU | 0 | -0.072 | -0.024 | 28.823 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 567 | ASN | 0 | 0.004 | -0.003 | 28.857 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 568 | PHE | 0 | -0.022 | -0.008 | 30.360 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 569 | ARG | 1 | 0.829 | 0.886 | 31.813 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 570 | SER | 0 | -0.004 | -0.009 | 34.224 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 571 | ASN | 0 | -0.021 | -0.026 | 32.159 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 572 | LYS | 1 | 0.992 | 1.015 | 27.970 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 573 | ASN | 0 | -0.029 | -0.011 | 27.465 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 574 | VAL | 0 | -0.028 | -0.002 | 28.941 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 575 | TRP | 0 | -0.025 | -0.009 | 24.534 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 576 | GLY | 0 | 0.069 | 0.020 | 28.726 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 577 | TYR | 0 | -0.057 | -0.036 | 28.141 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 578 | PHE | 0 | 0.055 | 0.018 | 30.212 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 579 | SER | 0 | 0.009 | 0.009 | 31.729 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 580 | VAL | 0 | -0.038 | -0.017 | 33.411 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 593 | GLN | 0 | -0.006 | 0.005 | 37.339 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 594 | PHE | 0 | -0.038 | -0.043 | 33.480 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 595 | GLY | 0 | 0.036 | 0.021 | 33.089 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 596 | HIS | 0 | -0.014 | 0.015 | 30.459 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 597 | CYS | 0 | -0.043 | 0.000 | 31.229 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 598 | PHE | 0 | 0.011 | -0.017 | 28.075 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 599 | SER | 0 | -0.029 | -0.028 | 29.855 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 600 | TRP | 0 | 0.001 | -0.007 | 26.467 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 601 | GLY | 0 | 0.030 | -0.011 | 29.473 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 602 | GLU | -1 | -0.882 | -0.942 | 30.099 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 603 | ASN | 0 | -0.025 | -0.018 | 31.737 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 604 | ARG | 1 | 0.825 | 0.885 | 34.229 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 605 | GLU | -1 | -0.832 | -0.933 | 36.125 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 606 | GLU | -1 | -0.869 | -0.898 | 33.784 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 607 | ALA | 0 | 0.005 | 0.003 | 33.023 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 608 | ILE | 0 | 0.022 | 0.011 | 34.497 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 609 | SER | 0 | -0.030 | -0.026 | 37.833 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 610 | ASN | 0 | -0.037 | -0.031 | 32.883 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 611 | MET | 0 | -0.010 | 0.009 | 33.366 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 612 | VAL | 0 | 0.007 | 0.008 | 36.431 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 613 | VAL | 0 | 0.005 | 0.006 | 37.321 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 614 | ALA | 0 | 0.013 | 0.015 | 35.005 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 615 | LEU | 0 | 0.020 | -0.005 | 36.951 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 616 | LYS | 1 | 0.816 | 0.903 | 39.268 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 617 | GLU | -1 | -0.760 | -0.845 | 36.210 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 618 | LEU | 0 | -0.052 | -0.037 | 36.142 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 619 | SER | 0 | 0.005 | -0.009 | 39.281 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 620 | ILE | 0 | -0.086 | -0.035 | 41.870 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 621 | ARG | 1 | 0.796 | 0.904 | 35.541 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 622 | GLY | 0 | 0.004 | -0.002 | 42.608 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 623 | ASP | -1 | -0.932 | -0.977 | 41.422 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 624 | PHE | 0 | -0.051 | -0.025 | 37.196 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 625 | ARG | 1 | 0.919 | 0.973 | 42.400 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 626 | THR | 0 | 0.019 | -0.013 | 45.851 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 627 | THR | 0 | -0.053 | -0.028 | 41.680 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 628 | VAL | 0 | 0.062 | 0.029 | 40.378 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 629 | GLU | -1 | -0.746 | -0.850 | 42.847 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 630 | TYR | 0 | 0.013 | 0.010 | 42.816 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 631 | LEU | 0 | -0.007 | 0.000 | 39.329 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 632 | ILE | 0 | 0.039 | 0.025 | 42.564 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 633 | LYS | 1 | 0.960 | 0.979 | 44.016 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 634 | LEU | 0 | -0.067 | -0.043 | 43.859 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 635 | LEU | 0 | 0.005 | 0.005 | 38.989 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 636 | GLU | -1 | -0.762 | -0.879 | 43.006 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 637 | THR | 0 | -0.092 | -0.043 | 45.883 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 638 | GLU | -1 | -0.737 | -0.840 | 46.786 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 639 | SER | 0 | 0.017 | 0.002 | 47.674 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 640 | PHE | 0 | 0.028 | 0.027 | 38.740 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 641 | GLN | 0 | -0.004 | 0.008 | 42.498 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 642 | MET | 0 | -0.045 | -0.024 | 43.521 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 643 | ASN | 0 | 0.028 | 0.037 | 39.313 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 644 | ARG | 1 | 0.766 | 0.847 | 43.337 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 645 | ILE | 0 | -0.010 | 0.001 | 41.296 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 646 | ASP | -1 | -0.779 | -0.891 | 44.500 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 647 | THR | 0 | 0.033 | 0.003 | 42.445 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 648 | GLY | 0 | -0.050 | -0.021 | 44.593 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 649 | TRP | 0 | -0.034 | -0.018 | 43.528 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 650 | LEU | 0 | 0.024 | 0.000 | 43.447 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 651 | ASP | -1 | -0.829 | -0.920 | 47.245 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 652 | ARG | 1 | 0.805 | 0.894 | 49.468 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 653 | LEU | 0 | -0.063 | -0.021 | 47.973 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 654 | ILE | 0 | -0.067 | -0.014 | 48.585 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |