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: 9L2N2
Calculation Name: 1GV4-A-Xray547
Preferred Name:
Target Type:
Ligand Name: flavin-adenine dinucleotide
Ligand 3-letter code: FAD
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1GV4
Chain ID: A
UniProt ID: Q9Z0X1
Base Structure: X-ray
Registration Date: 2025-09-03
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 490 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9216667.321425 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9031022.685488 |
| FMO2-HF: Total energy | -185644.635936 |
| FMO2-MP2: Total energy | -186191.668663 |
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:121:THR)
Summations of interaction energy for
fragment #1(A:121:THR)
| 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. |
| 31.033 | 32.976 | -0.021 | -0.824 | -1.098 | -0.002 |
Interaction energy analysis for fragmet #1(A:121:THR)
| 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 | 123 | PRO | 0 | 0.017 | 0.010 | 3.840 | 0.458 | 2.275 | -0.020 | -0.813 | -0.984 | -0.002 |
| 4 | A | 124 | GLN | 0 | -0.007 | -0.001 | 4.791 | 0.021 | 0.147 | -0.001 | -0.011 | -0.114 | 0.000 |
| 5 | A | 125 | ILE | 0 | 0.039 | 0.022 | 8.265 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 126 | ARG | 1 | 0.926 | 0.966 | 10.906 | 21.390 | 21.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 127 | ALA | 0 | 0.018 | 0.017 | 13.169 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 128 | PRO | 0 | -0.025 | -0.022 | 16.156 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 129 | SER | 0 | -0.030 | -0.004 | 18.250 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 130 | HIS | 0 | 0.013 | 0.014 | 20.314 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 131 | VAL | 0 | -0.037 | -0.021 | 22.504 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 132 | PRO | 0 | 0.019 | 0.029 | 24.475 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 133 | PHE | 0 | 0.026 | 0.001 | 26.837 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 134 | LEU | 0 | 0.027 | 0.014 | 22.611 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 135 | LEU | 0 | -0.027 | -0.025 | 24.470 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 136 | ILE | 0 | 0.023 | 0.008 | 23.809 | -0.619 | -0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 137 | GLY | 0 | 0.044 | 0.013 | 23.447 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 138 | GLY | 0 | 0.025 | -0.002 | 22.527 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 139 | GLY | 0 | -0.013 | -0.006 | 23.512 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 140 | THR | 0 | 0.024 | -0.005 | 26.928 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 141 | ALA | 0 | 0.038 | 0.024 | 29.816 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 142 | ALA | 0 | 0.014 | 0.019 | 26.237 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 143 | PHE | 0 | 0.015 | 0.004 | 25.731 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 144 | ALA | 0 | 0.004 | 0.001 | 27.877 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 145 | ALA | 0 | 0.036 | 0.023 | 29.838 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 146 | ALA | 0 | 0.003 | -0.009 | 26.293 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 147 | ARG | 1 | 0.871 | 0.943 | 28.242 | 10.049 | 10.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 148 | SER | 0 | -0.047 | -0.022 | 30.502 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 149 | ILE | 0 | 0.012 | 0.006 | 29.726 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 150 | ARG | 1 | 0.790 | 0.888 | 26.307 | 10.906 | 10.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 151 | ALA | 0 | -0.011 | 0.006 | 30.659 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 152 | ARG | 1 | 0.774 | 0.881 | 34.308 | 8.111 | 8.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 153 | ASP | -1 | -0.868 | -0.937 | 32.609 | -9.153 | -9.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 154 | PRO | 0 | -0.017 | -0.009 | 31.723 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 155 | GLY | 0 | 0.048 | 0.027 | 29.467 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 156 | ALA | 0 | -0.022 | 0.003 | 28.331 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 157 | ARG | 1 | 0.819 | 0.889 | 23.290 | 11.633 | 11.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 158 | VAL | 0 | 0.023 | 0.009 | 24.292 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 159 | LEU | 0 | -0.003 | 0.004 | 18.042 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 160 | ILE | 0 | -0.015 | 0.004 | 21.162 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 161 | VAL | 0 | 0.002 | 0.003 | 18.257 | -0.884 | -0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 162 | SER | 0 | -0.010 | -0.012 | 18.697 | 1.131 | 1.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 163 | GLU | -1 | -0.836 | -0.918 | 18.120 | -14.219 | -14.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 164 | ASP | -1 | -0.880 | -0.952 | 18.204 | -13.957 | -13.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 165 | PRO | 0 | 0.000 | -0.035 | 14.271 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 166 | GLU | -1 | -0.835 | -0.877 | 15.914 | -15.275 | -15.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 167 | LEU | 0 | 0.026 | 0.020 | 17.078 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 168 | PRO | 0 | 0.018 | 0.003 | 19.830 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 169 | TYR | 0 | 0.009 | 0.015 | 22.511 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 170 | MET | 0 | -0.068 | -0.018 | 25.897 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 171 | ARG | 1 | 0.921 | 0.928 | 25.448 | 11.018 | 11.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 172 | PRO | 0 | 0.006 | 0.005 | 30.699 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 173 | PRO | 0 | 0.088 | 0.040 | 31.338 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 174 | LEU | 0 | -0.054 | -0.008 | 27.416 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 175 | SER | 0 | -0.054 | -0.045 | 31.485 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 176 | LYS | 1 | 0.843 | 0.919 | 34.787 | 8.395 | 8.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 177 | GLU | -1 | -0.812 | -0.917 | 34.703 | -8.448 | -8.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 178 | LEU | 0 | -0.076 | -0.030 | 28.862 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 179 | TRP | 0 | -0.068 | -0.034 | 32.450 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 180 | PHE | 0 | -0.033 | -0.017 | 35.078 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 181 | SER | 0 | 0.018 | -0.001 | 33.748 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 182 | ASP | -1 | -0.886 | -0.942 | 35.402 | -8.011 | -8.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 183 | ASP | -1 | -0.834 | -0.899 | 31.129 | -9.834 | -9.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 184 | PRO | 0 | 0.009 | 0.002 | 29.402 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 185 | ASN | 0 | -0.075 | -0.068 | 26.805 | -0.906 | -0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 186 | VAL | 0 | 0.040 | 0.039 | 26.417 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 187 | THR | 0 | 0.009 | 0.002 | 25.508 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 188 | LYS | 1 | 0.871 | 0.947 | 21.946 | 11.470 | 11.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 189 | THR | 0 | 0.015 | -0.010 | 22.306 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 190 | LEU | 0 | -0.043 | -0.012 | 23.078 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 191 | GLN | 0 | 0.000 | -0.006 | 25.355 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 192 | PHE | 0 | 0.004 | -0.010 | 28.664 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 193 | ARG | 1 | 0.864 | 0.929 | 31.759 | 8.813 | 8.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 194 | GLN | 0 | 0.013 | -0.010 | 35.305 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 195 | TRP | 0 | -0.014 | -0.024 | 37.669 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 196 | ASN | 0 | 0.019 | 0.010 | 40.264 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 197 | GLY | 0 | 0.008 | 0.014 | 39.281 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 198 | LYS | 0 | -0.003 | 0.006 | 36.356 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 199 | GLU | -1 | -0.876 | -0.932 | 31.815 | -9.306 | -9.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 200 | ARG | 1 | 0.779 | 0.847 | 31.611 | 9.009 | 9.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 201 | SER | 0 | -0.001 | 0.012 | 26.150 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 202 | ILE | 0 | 0.023 | 0.013 | 25.273 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 203 | TYR | 0 | -0.079 | -0.063 | 20.256 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 204 | PHE | 0 | -0.002 | -0.009 | 25.186 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 205 | GLN | 0 | -0.046 | -0.026 | 24.001 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 206 | PRO | 0 | 0.050 | 0.038 | 21.669 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 207 | PRO | 0 | 0.044 | -0.012 | 16.395 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 208 | SER | 0 | -0.005 | 0.000 | 18.310 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 209 | PHE | 0 | 0.001 | 0.006 | 19.741 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 210 | TYR | 0 | -0.046 | -0.019 | 18.067 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 211 | VAL | 0 | 0.022 | 0.019 | 17.196 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 212 | SER | 0 | -0.015 | -0.051 | 12.366 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 213 | ALA | 0 | 0.015 | -0.020 | 14.388 | 0.743 | 0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 214 | GLN | 0 | -0.003 | -0.006 | 11.681 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 215 | ASP | -1 | -0.807 | -0.871 | 14.279 | -18.446 | -18.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 216 | LEU | 0 | -0.040 | 0.000 | 16.681 | 0.881 | 0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 217 | PRO | 0 | -0.018 | -0.009 | 18.377 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 218 | ASN | 0 | -0.011 | -0.009 | 17.564 | 1.015 | 1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 219 | ILE | 0 | -0.020 | 0.011 | 20.068 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 220 | GLU | -1 | -0.857 | -0.930 | 21.940 | -10.183 | -10.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 221 | ASN | 0 | 0.001 | -0.005 | 25.373 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 222 | GLY | 0 | 0.029 | 0.043 | 24.589 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 223 | GLY | 0 | -0.010 | -0.023 | 22.997 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 224 | VAL | 0 | 0.012 | 0.007 | 22.237 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 225 | ALA | 0 | 0.004 | 0.018 | 17.668 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 226 | VAL | 0 | -0.021 | -0.023 | 16.326 | 0.650 | 0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 227 | LEU | 0 | -0.037 | -0.006 | 13.254 | -1.308 | -1.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 228 | THR | 0 | -0.045 | -0.018 | 14.792 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 229 | GLY | 0 | -0.001 | 0.012 | 13.949 | -1.333 | -1.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 230 | LYS | 1 | 0.793 | 0.869 | 11.161 | 21.444 | 21.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 231 | LYS | 1 | 0.831 | 0.930 | 16.526 | 12.940 | 12.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 232 | VAL | 0 | 0.005 | -0.001 | 19.789 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 233 | VAL | 0 | -0.010 | -0.015 | 21.547 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 234 | HIS | 0 | -0.008 | -0.007 | 24.039 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 235 | LEU | 0 | 0.027 | 0.012 | 25.654 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 236 | ASP | -1 | -0.866 | -0.936 | 28.405 | -9.407 | -9.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 237 | VAL | 0 | 0.025 | 0.009 | 30.523 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 238 | ARG | 1 | 0.917 | 0.956 | 33.270 | 8.229 | 8.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 239 | GLY | 0 | 0.007 | 0.001 | 31.006 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 240 | ASN | 0 | -0.052 | -0.005 | 30.049 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 241 | MET | 0 | 0.025 | 0.017 | 25.516 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 242 | VAL | 0 | -0.010 | -0.002 | 22.310 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 243 | LYS | 1 | 0.905 | 0.956 | 21.521 | 11.377 | 11.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 244 | LEU | 0 | 0.036 | 0.014 | 15.940 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 245 | ASN | 0 | 0.010 | -0.004 | 15.536 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 246 | ASP | -1 | -0.808 | -0.864 | 13.379 | -20.328 | -20.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 247 | GLY | 0 | 0.001 | 0.010 | 15.755 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 248 | SER | 0 | -0.071 | -0.048 | 15.382 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 249 | GLN | 0 | 0.009 | -0.019 | 17.476 | 0.876 | 0.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 250 | ILE | 0 | -0.023 | -0.011 | 18.367 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 251 | THR | 0 | 0.020 | -0.015 | 21.918 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 252 | PHE | 0 | -0.015 | -0.016 | 25.000 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 253 | GLU | -1 | -0.842 | -0.906 | 27.569 | -9.873 | -9.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 254 | LYS | 1 | 0.839 | 0.927 | 29.922 | 9.194 | 9.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 255 | CYS | 0 | -0.023 | 0.000 | 28.752 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 256 | LEU | 0 | 0.011 | 0.008 | 28.753 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 257 | ILE | 0 | -0.011 | -0.006 | 28.317 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 258 | ALA | 0 | 0.024 | 0.001 | 28.187 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 259 | THR | 0 | -0.029 | -0.024 | 26.258 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 260 | GLY | 0 | -0.001 | 0.008 | 28.138 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 261 | GLY | 0 | 0.064 | -0.001 | 30.333 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 262 | THR | 0 | -0.019 | -0.008 | 29.291 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 263 | PRO | 0 | -0.029 | -0.022 | 30.221 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 264 | ARG | 1 | 0.858 | 0.924 | 33.252 | 7.734 | 7.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 265 | SER | 0 | 0.000 | -0.017 | 34.337 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 266 | LEU | 0 | 0.036 | 0.012 | 36.160 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 267 | SER | 0 | 0.052 | 0.019 | 39.334 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 268 | ALA | 0 | -0.038 | -0.028 | 41.467 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 269 | ILE | 0 | 0.005 | -0.001 | 36.202 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 270 | ASP | -1 | -0.818 | -0.887 | 35.829 | -9.024 | -9.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 271 | ARG | 1 | 0.871 | 0.947 | 37.815 | 7.090 | 7.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 272 | ALA | 0 | -0.027 | 0.010 | 39.041 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 273 | GLY | 0 | 0.029 | 0.012 | 37.491 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 274 | ALA | 0 | 0.032 | -0.001 | 32.622 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 275 | GLU | -1 | -0.872 | -0.934 | 33.345 | -8.619 | -8.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 276 | VAL | 0 | 0.011 | 0.005 | 34.647 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 277 | LYS | 1 | 0.845 | 0.928 | 31.896 | 9.284 | 9.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 278 | SER | 0 | -0.060 | -0.031 | 30.049 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 279 | ARG | 1 | 0.820 | 0.909 | 30.698 | 8.343 | 8.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 280 | THR | 0 | 0.034 | 0.002 | 32.556 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 281 | THR | 0 | -0.067 | -0.039 | 29.911 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 282 | LEU | 0 | 0.010 | 0.016 | 29.875 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 283 | PHE | 0 | 0.019 | 0.005 | 30.327 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 284 | ARG | 1 | 0.815 | 0.897 | 28.782 | 9.968 | 9.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 285 | LYS | 1 | 0.911 | 0.967 | 22.734 | 12.477 | 12.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 286 | ILE | 0 | 0.081 | 0.045 | 22.380 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 287 | GLY | 0 | -0.026 | -0.010 | 23.016 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 288 | ASP | -1 | -0.751 | -0.883 | 23.584 | -11.108 | -11.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 289 | PHE | 0 | 0.012 | 0.006 | 26.697 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 290 | ARG | 1 | 0.857 | 0.923 | 20.183 | 13.581 | 13.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 291 | ALA | 0 | -0.029 | -0.003 | 25.761 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 292 | LEU | 0 | 0.013 | 0.001 | 27.114 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 293 | GLU | -1 | -0.822 | -0.897 | 29.092 | -9.814 | -9.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 294 | LYS | 1 | 0.826 | 0.911 | 25.507 | 11.261 | 11.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 295 | ILE | 0 | 0.035 | 0.013 | 29.625 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 296 | SER | 0 | -0.077 | -0.055 | 32.131 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 297 | ARG | 1 | 0.839 | 0.901 | 28.959 | 10.148 | 10.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 298 | GLU | -1 | -0.857 | -0.899 | 29.697 | -10.393 | -10.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 299 | VAL | 0 | -0.032 | -0.006 | 34.405 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 300 | LYS | 1 | 0.933 | 0.966 | 37.102 | 7.529 | 7.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 301 | SER | 0 | -0.038 | -0.029 | 40.427 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 302 | ILE | 0 | 0.020 | 0.016 | 35.761 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 303 | THR | 0 | -0.015 | -0.009 | 39.562 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 304 | VAL | 0 | 0.000 | 0.004 | 38.503 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 305 | ILE | 0 | -0.021 | -0.014 | 39.738 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 306 | GLY | 0 | 0.041 | 0.004 | 40.404 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 307 | GLY | 0 | 0.050 | 0.019 | 42.772 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 308 | GLY | 0 | 0.008 | 0.010 | 43.062 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 309 | PHE | 0 | 0.082 | 0.024 | 41.815 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 310 | LEU | 0 | 0.042 | 0.032 | 34.787 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 311 | GLY | 0 | 0.048 | 0.009 | 38.702 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 312 | SER | 0 | 0.024 | 0.010 | 40.319 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 313 | GLU | -1 | -0.746 | -0.810 | 38.462 | -7.859 | -7.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 314 | LEU | 0 | 0.000 | -0.003 | 34.342 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 315 | ALA | 0 | -0.006 | 0.007 | 38.300 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 316 | CYS | 0 | -0.008 | -0.006 | 41.547 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 317 | ALA | 0 | -0.021 | 0.002 | 37.140 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 318 | LEU | 0 | -0.011 | -0.016 | 35.779 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 319 | GLY | 0 | 0.003 | 0.012 | 39.218 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 320 | ARG | 1 | 0.836 | 0.873 | 41.021 | 6.872 | 6.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 321 | LYS | 1 | 0.891 | 0.963 | 34.717 | 8.573 | 8.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 322 | SER | 0 | -0.044 | -0.027 | 39.764 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 323 | GLN | 0 | -0.025 | -0.016 | 42.424 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 324 | ALA | 0 | -0.014 | 0.009 | 40.686 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 325 | SER | 0 | -0.010 | -0.013 | 39.129 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 326 | GLY | 0 | 0.005 | 0.006 | 41.174 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 327 | ILE | 0 | -0.101 | -0.036 | 38.019 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 328 | GLU | -1 | -0.853 | -0.899 | 42.126 | -6.657 | -6.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 329 | VAL | 0 | 0.029 | 0.019 | 41.080 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 330 | ILE | 0 | -0.024 | -0.008 | 42.969 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 331 | GLN | 0 | 0.025 | 0.007 | 42.944 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 332 | LEU | 0 | -0.021 | -0.006 | 44.384 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 333 | PHE | 0 | -0.003 | 0.007 | 44.924 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 334 | PRO | 0 | 0.004 | 0.017 | 47.053 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 335 | GLU | -1 | -0.854 | -0.935 | 48.029 | -6.375 | -6.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 336 | LYS | 1 | 0.974 | 0.968 | 51.406 | 5.510 | 5.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 337 | GLY | 0 | 0.038 | 0.015 | 52.106 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 338 | ASN | 0 | 0.032 | -0.008 | 46.224 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 339 | MET | 0 | 0.000 | 0.025 | 45.993 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 340 | GLY | 0 | 0.053 | 0.040 | 48.440 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 341 | LYS | 1 | 0.872 | 0.951 | 47.229 | 6.582 | 6.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 342 | ILE | 0 | 0.011 | 0.018 | 46.568 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 343 | LEU | 0 | 0.013 | 0.027 | 49.842 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 344 | PRO | 0 | 0.065 | 0.034 | 52.779 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 345 | GLN | 0 | 0.008 | -0.002 | 56.116 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 346 | TYR | 0 | 0.090 | 0.039 | 57.122 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 347 | LEU | 0 | 0.071 | 0.041 | 53.438 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 348 | SER | 0 | -0.067 | -0.022 | 51.887 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 349 | ASN | 0 | -0.002 | -0.018 | 52.879 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 350 | TRP | 0 | 0.028 | 0.022 | 51.458 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 351 | THR | 0 | 0.012 | -0.007 | 48.951 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 352 | MET | 0 | -0.032 | -0.004 | 50.337 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 353 | GLU | -1 | -0.828 | -0.897 | 51.158 | -5.718 | -5.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 354 | LYS | 1 | 0.888 | 0.946 | 48.403 | 6.357 | 6.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 355 | VAL | 0 | 0.012 | -0.013 | 45.682 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 356 | LYS | 1 | 0.855 | 0.921 | 47.765 | 5.695 | 5.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 357 | ARG | 1 | 0.837 | 0.913 | 49.861 | 5.555 | 5.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 358 | GLU | -1 | -0.769 | -0.835 | 45.281 | -6.666 | -6.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 359 | GLY | 0 | -0.015 | 0.005 | 45.857 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 360 | VAL | 0 | -0.031 | -0.014 | 44.423 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 361 | LYS | 1 | 0.964 | 0.969 | 46.938 | 6.412 | 6.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 362 | VAL | 0 | -0.001 | -0.005 | 47.504 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 363 | MET | 0 | -0.097 | -0.049 | 48.733 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 364 | PRO | 0 | 0.069 | 0.037 | 49.781 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 365 | ASN | 0 | -0.035 | -0.031 | 51.779 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 366 | ALA | 0 | -0.014 | 0.002 | 48.849 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 367 | ILE | 0 | 0.013 | 0.006 | 48.550 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 368 | VAL | 0 | 0.003 | -0.002 | 43.935 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 369 | GLN | 0 | -0.032 | -0.006 | 46.983 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 370 | SER | 0 | -0.028 | -0.041 | 45.071 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 371 | VAL | 0 | 0.005 | 0.005 | 40.198 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 372 | GLY | 0 | 0.022 | 0.010 | 42.011 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 373 | VAL | 0 | 0.022 | 0.016 | 39.146 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 374 | SER | 0 | -0.030 | -0.019 | 42.201 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 375 | GLY | 0 | 0.042 | 0.024 | 44.083 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 376 | GLY | 0 | 0.043 | 0.035 | 40.332 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 377 | ARG | 1 | 0.778 | 0.868 | 39.485 | 6.959 | 6.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 378 | LEU | 0 | -0.011 | 0.000 | 37.075 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 379 | LEU | 0 | -0.021 | -0.019 | 41.280 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 380 | ILE | 0 | 0.008 | 0.006 | 42.023 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 381 | LYS | 1 | 0.933 | 0.962 | 45.282 | 6.604 | 6.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 382 | LEU | 0 | 0.028 | 0.009 | 47.716 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 383 | LYS | 1 | 0.950 | 0.965 | 50.464 | 5.889 | 5.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 384 | ASP | -1 | -0.819 | -0.892 | 53.005 | -5.783 | -5.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 385 | GLY | 0 | 0.015 | 0.019 | 54.498 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 386 | ARG | 1 | 0.776 | 0.878 | 52.509 | 5.907 | 5.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 387 | LYS | 1 | 0.936 | 0.954 | 49.743 | 6.019 | 6.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 388 | VAL | 0 | -0.002 | 0.001 | 45.153 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 389 | GLU | -1 | -0.886 | -0.921 | 45.138 | -6.815 | -6.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 390 | THR | 0 | -0.003 | -0.006 | 40.503 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 391 | ASP | -1 | -0.759 | -0.866 | 38.037 | -7.713 | -7.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 392 | HIS | 0 | 0.037 | 0.009 | 31.441 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 393 | ILE | 0 | -0.007 | -0.001 | 35.847 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 394 | VAL | 0 | 0.016 | 0.018 | 33.957 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 395 | THR | 0 | -0.050 | -0.025 | 35.175 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 396 | ALA | 0 | 0.009 | 0.008 | 35.774 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 397 | VAL | 0 | -0.051 | -0.034 | 38.185 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 398 | GLY | 0 | 0.028 | 0.026 | 38.816 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 399 | LEU | 0 | -0.080 | -0.015 | 32.293 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 400 | GLU | -1 | -0.787 | -0.881 | 34.247 | -7.889 | -7.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 401 | PRO | 0 | -0.007 | 0.000 | 33.488 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 402 | ASN | 0 | -0.006 | 0.013 | 28.180 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 403 | VAL | 0 | 0.032 | 0.011 | 30.532 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 404 | GLU | -1 | -0.842 | -0.909 | 27.095 | -11.123 | -11.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 405 | LEU | 0 | 0.000 | -0.010 | 26.031 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 406 | ALA | 0 | -0.009 | 0.010 | 30.055 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 407 | LYS | 1 | 0.916 | 0.962 | 32.706 | 8.833 | 8.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 408 | THR | 0 | 0.018 | 0.008 | 29.016 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 409 | GLY | 0 | 0.066 | 0.038 | 31.943 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 410 | GLY | 0 | -0.028 | 0.004 | 33.003 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 411 | LEU | 0 | -0.057 | -0.028 | 33.404 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 412 | GLU | -1 | -0.808 | -0.891 | 37.339 | -7.066 | -7.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 413 | ILE | 0 | -0.023 | -0.015 | 36.069 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 414 | ASP | -1 | -0.747 | -0.851 | 39.637 | -6.779 | -6.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 415 | SER | 0 | -0.005 | -0.022 | 42.495 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 416 | ASP | -1 | -0.841 | -0.889 | 44.854 | -6.418 | -6.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 417 | PHE | 0 | -0.017 | -0.017 | 43.588 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 418 | GLY | 0 | 0.012 | 0.023 | 40.111 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 419 | GLY | 0 | 0.015 | -0.015 | 36.536 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 420 | PHE | 0 | -0.011 | -0.013 | 31.334 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 421 | ARG | 1 | 0.859 | 0.919 | 37.336 | 6.859 | 6.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 422 | VAL | 0 | -0.042 | -0.008 | 37.782 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 423 | ASN | 0 | 0.038 | 0.020 | 40.996 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 424 | ALA | 0 | 0.049 | 0.010 | 42.800 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 425 | GLU | -1 | -0.932 | -0.950 | 41.674 | -7.169 | -7.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 426 | LEU | 0 | -0.018 | -0.007 | 37.792 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 427 | GLN | 0 | -0.021 | -0.007 | 37.623 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 428 | ALA | 0 | 0.008 | 0.000 | 36.182 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 429 | ARG | 1 | 0.862 | 0.904 | 36.242 | 8.399 | 8.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 430 | SER | 0 | 0.062 | 0.030 | 37.243 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 431 | ASN | 0 | -0.029 | -0.015 | 33.368 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 432 | ILE | 0 | -0.019 | 0.003 | 31.443 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 433 | TRP | 0 | 0.073 | 0.032 | 33.259 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 434 | VAL | 0 | -0.028 | -0.020 | 33.042 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 435 | ALA | 0 | 0.008 | 0.012 | 33.033 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 436 | GLY | 0 | -0.006 | -0.007 | 33.302 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 437 | ASP | -1 | -0.848 | -0.921 | 33.705 | -8.923 | -8.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 438 | ALA | 0 | -0.023 | -0.006 | 32.300 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 439 | ALA | 0 | -0.023 | -0.002 | 34.458 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 440 | CYS | 0 | -0.103 | -0.045 | 37.465 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 441 | PHE | 0 | 0.043 | 0.007 | 40.679 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 442 | TYR | 0 | 0.021 | 0.002 | 42.764 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 443 | ASP | -1 | -0.770 | -0.878 | 46.436 | -6.548 | -6.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 444 | ILE | 0 | -0.026 | -0.013 | 47.514 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 445 | LYS | 1 | 0.846 | 0.921 | 50.353 | 5.751 | 5.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 446 | LEU | 0 | -0.069 | -0.033 | 49.281 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 447 | GLY | 0 | 0.024 | 0.022 | 49.965 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 448 | ARG | 1 | 0.702 | 0.814 | 46.385 | 6.472 | 6.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 449 | ARG | 1 | 0.868 | 0.931 | 44.655 | 6.776 | 6.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 450 | ARG | 1 | 0.871 | 0.948 | 38.036 | 7.858 | 7.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 451 | VAL | 0 | -0.035 | -0.022 | 39.907 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 452 | GLU | -1 | -0.870 | -0.942 | 36.804 | -8.443 | -8.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 453 | HIS | 0 | 0.009 | 0.011 | 37.939 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 454 | HIS | 0 | 0.043 | 0.012 | 33.272 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 455 | ASP | -1 | -0.731 | -0.849 | 36.457 | -7.499 | -7.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 456 | HIS | 0 | 0.076 | 0.059 | 37.848 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 457 | ALA | 0 | -0.023 | 0.008 | 33.268 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 458 | VAL | 0 | -0.016 | -0.012 | 34.153 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 459 | VAL | 0 | 0.018 | 0.017 | 35.573 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 460 | SER | 0 | -0.006 | -0.025 | 36.833 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 461 | GLY | 0 | 0.047 | 0.009 | 33.526 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 462 | ARG | 1 | 0.768 | 0.837 | 34.059 | 7.938 | 7.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 463 | LEU | 0 | 0.012 | 0.025 | 35.632 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 464 | ALA | 0 | 0.014 | 0.009 | 34.275 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 465 | GLY | 0 | 0.012 | -0.008 | 33.179 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 466 | GLU | -1 | -0.780 | -0.863 | 33.922 | -7.556 | -7.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 467 | ASN | 0 | -0.037 | -0.029 | 37.283 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 468 | MET | 0 | -0.042 | 0.013 | 29.710 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 469 | THR | 0 | -0.068 | -0.058 | 34.188 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 470 | GLY | 0 | -0.007 | 0.000 | 36.330 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 471 | ALA | 0 | -0.050 | -0.026 | 39.747 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 472 | ALA | 0 | 0.011 | 0.018 | 41.843 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 473 | LYS | 1 | 0.887 | 0.936 | 42.933 | 7.251 | 7.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 474 | PRO | 0 | 0.025 | 0.015 | 43.469 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 475 | TYR | 0 | -0.023 | -0.050 | 40.705 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 476 | TRP | 0 | -0.037 | -0.028 | 44.352 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 477 | HIS | 0 | -0.009 | 0.000 | 42.129 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 478 | GLN | 0 | -0.039 | -0.028 | 45.771 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 479 | SER | 0 | -0.021 | -0.013 | 41.968 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 480 | MET | 0 | -0.022 | 0.009 | 42.955 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 481 | PHE | 0 | -0.065 | -0.041 | 39.821 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 482 | TRP | 0 | 0.020 | -0.002 | 37.168 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 483 | SER | 0 | -0.101 | -0.063 | 41.175 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 484 | ASP | -1 | -0.696 | -0.815 | 41.506 | -7.114 | -7.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 485 | LEU | 0 | -0.071 | -0.040 | 41.875 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 486 | GLY | 0 | 0.043 | 0.020 | 42.338 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 487 | PRO | 0 | -0.029 | -0.020 | 42.839 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 488 | ASP | -1 | -0.844 | -0.925 | 44.681 | -6.415 | -6.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 489 | VAL | 0 | -0.050 | -0.030 | 46.920 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 490 | GLY | 0 | 0.019 | 0.013 | 46.108 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 491 | TYR | 0 | -0.043 | -0.038 | 46.040 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 492 | GLU | 0 | -0.033 | -0.068 | 45.744 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 493 | ALA | 0 | -0.022 | -0.007 | 46.442 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 494 | ILE | 0 | 0.037 | 0.020 | 46.670 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 495 | GLY | 0 | 0.047 | 0.037 | 48.679 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 496 | LEU | 0 | -0.047 | -0.039 | 49.041 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 497 | VAL | 0 | -0.035 | -0.006 | 48.905 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 498 | ASP | -1 | -0.858 | -0.913 | 50.412 | -6.022 | -6.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 499 | SER | 0 | -0.049 | -0.049 | 52.875 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 500 | SER | 0 | -0.098 | -0.067 | 55.115 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 501 | LEU | 0 | -0.010 | -0.001 | 55.387 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 502 | PRO | 0 | -0.006 | -0.001 | 58.615 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 503 | THR | 0 | -0.046 | -0.031 | 58.408 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 504 | VAL | 0 | 0.030 | 0.010 | 60.445 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 505 | GLY | 0 | -0.042 | -0.008 | 59.669 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 506 | VAL | 0 | 0.022 | 0.010 | 60.093 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 507 | PHE | 0 | -0.015 | -0.019 | 57.084 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 508 | ALA | 0 | 0.081 | 0.041 | 60.037 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 509 | LYS | 1 | 0.891 | 0.953 | 59.888 | 4.763 | 4.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 510 | ALA | 0 | -0.027 | -0.007 | 55.551 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 511 | THR | 0 | 0.015 | 0.005 | 56.213 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 512 | ALA | 0 | 0.014 | 0.001 | 55.168 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 513 | GLN | 0 | 0.023 | 0.003 | 52.360 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 514 | ASP | -1 | -0.837 | -0.881 | 51.579 | -5.716 | -5.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 515 | ASN | 0 | 0.007 | -0.006 | 48.947 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 516 | PRO | 0 | 0.003 | 0.009 | 44.196 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 517 | LYS | 1 | 0.889 | 0.946 | 44.616 | 6.466 | 6.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 518 | SER | 0 | 0.013 | -0.010 | 45.682 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 519 | ALA | 0 | 0.011 | 0.012 | 46.295 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 520 | THR | 0 | -0.028 | -0.015 | 40.800 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 521 | GLU | -1 | -0.903 | -0.948 | 43.341 | -6.704 | -6.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 522 | GLN | 0 | -0.044 | -0.024 | 45.587 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 523 | SER | 0 | -0.040 | -0.029 | 43.493 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 524 | GLY | 0 | 0.014 | 0.023 | 41.071 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 525 | THR | 0 | -0.041 | -0.056 | 37.876 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 526 | GLY | 0 | 0.065 | 0.054 | 38.084 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 527 | ILE | 0 | -0.088 | -0.043 | 34.319 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 528 | ARG | 1 | 0.814 | 0.872 | 38.175 | 7.292 | 7.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 529 | SER | 0 | 0.024 | -0.004 | 39.047 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 530 | GLU | -1 | -0.801 | -0.845 | 35.789 | -8.437 | -8.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 531 | SER | 0 | 0.028 | 0.006 | 40.642 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 532 | GLU | -1 | -0.720 | -0.812 | 43.806 | -6.290 | -6.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 533 | THR | 0 | -0.016 | 0.014 | 43.494 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 534 | GLU | -1 | -0.755 | -0.841 | 39.680 | -7.693 | -7.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 535 | SER | 0 | -0.040 | -0.021 | 44.278 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 536 | GLU | -1 | -0.792 | -0.889 | 47.831 | -6.002 | -6.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 537 | ALA | 0 | -0.020 | -0.013 | 51.210 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 538 | SER | 0 | -0.009 | -0.018 | 54.401 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 539 | GLU | -1 | -0.870 | -0.924 | 56.632 | -5.085 | -5.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 540 | ILE | 0 | -0.054 | -0.037 | 57.879 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 541 | THR | 0 | 0.001 | -0.002 | 61.565 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 542 | ILE | 0 | -0.002 | -0.001 | 63.915 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 543 | PRO | 0 | -0.016 | 0.007 | 63.050 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 544 | PRO | 0 | 0.011 | -0.019 | 66.086 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 545 | SER | 0 | 0.017 | 0.018 | 67.123 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 546 | ALA | 0 | -0.025 | -0.013 | 65.233 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 547 | PRO | 0 | -0.019 | -0.021 | 67.111 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 548 | ALA | 0 | 0.023 | 0.019 | 68.779 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 549 | VAL | 0 | 0.017 | 0.011 | 66.029 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 550 | PRO | 0 | -0.023 | -0.016 | 69.485 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 551 | GLN | 0 | -0.051 | -0.027 | 68.320 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 552 | VAL | 0 | 0.003 | 0.005 | 69.682 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 553 | PRO | 0 | -0.010 | -0.021 | 70.885 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 554 | VAL | 0 | -0.018 | 0.008 | 66.157 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 555 | GLU | -1 | -0.871 | -0.927 | 67.124 | -4.470 | -4.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 556 | GLY | 0 | -0.022 | -0.020 | 64.632 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 557 | GLU | -1 | -0.969 | -1.003 | 61.740 | -4.933 | -4.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 558 | ASP | -1 | -0.836 | -0.907 | 61.093 | -4.920 | -4.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 559 | TYR | 0 | -0.067 | -0.029 | 60.188 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 560 | GLY | 0 | 0.005 | -0.006 | 56.612 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 561 | LYS | 1 | 0.789 | 0.900 | 54.952 | 5.287 | 5.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 562 | GLY | 0 | 0.036 | 0.003 | 55.414 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 563 | VAL | 0 | -0.029 | 0.009 | 55.188 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 564 | ILE | 0 | -0.023 | -0.012 | 54.832 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 565 | PHE | 0 | 0.072 | 0.031 | 55.719 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 566 | TYR | 0 | -0.022 | -0.038 | 53.331 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 567 | LEU | 0 | 0.003 | -0.003 | 57.396 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 568 | ARG | 1 | 0.927 | 0.958 | 55.395 | 5.526 | 5.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 569 | ASP | -1 | -0.865 | -0.938 | 61.165 | -5.062 | -5.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 570 | LYS | 1 | 0.908 | 0.957 | 64.214 | 4.591 | 4.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 571 | VAL | 0 | 0.023 | 0.040 | 59.833 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 572 | VAL | 0 | 0.013 | 0.002 | 56.779 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 573 | VAL | 0 | -0.005 | -0.007 | 55.442 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 574 | GLY | 0 | 0.011 | 0.002 | 53.060 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 575 | ILE | 0 | -0.015 | 0.010 | 52.307 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 576 | VAL | 0 | -0.049 | -0.020 | 50.131 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 577 | LEU | 0 | -0.018 | 0.004 | 50.529 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 578 | TRP | 0 | -0.025 | -0.019 | 50.439 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 579 | ASN | 0 | 0.037 | -0.008 | 50.257 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 580 | VAL | 0 | 0.018 | 0.029 | 51.579 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 581 | PHE | 0 | 0.018 | 0.005 | 46.514 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 582 | ASN | 0 | -0.075 | -0.047 | 48.604 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 583 | ARG | 1 | 0.884 | 0.928 | 50.252 | 5.748 | 5.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 584 | MET | 0 | 0.012 | 0.016 | 46.796 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 585 | PRO | 0 | 0.004 | 0.003 | 49.019 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 586 | ILE | 0 | 0.063 | 0.028 | 51.164 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 587 | ALA | 0 | 0.010 | 0.010 | 51.740 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 588 | ARG | 1 | 0.775 | 0.858 | 44.557 | 6.787 | 6.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 589 | LYS | 1 | 0.852 | 0.933 | 51.971 | 5.429 | 5.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 590 | ILE | 0 | 0.044 | 0.015 | 55.226 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 591 | ILE | 0 | -0.035 | -0.009 | 52.834 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 592 | LYS | 1 | 0.805 | 0.885 | 51.738 | 5.977 | 5.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 593 | ASP | -1 | -0.815 | -0.885 | 55.559 | -5.348 | -5.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 594 | GLY | 0 | -0.048 | -0.024 | 59.214 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 595 | GLU | -1 | -0.884 | -0.942 | 60.388 | -4.819 | -4.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 596 | GLN | 0 | -0.045 | -0.032 | 63.281 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 597 | HIS | 0 | -0.024 | -0.019 | 61.712 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 598 | GLU | -1 | -0.958 | -0.978 | 66.352 | -4.349 | -4.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 599 | ASP | -1 | -0.801 | -0.897 | 68.617 | -4.568 | -4.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 600 | LEU | 0 | -0.012 | -0.014 | 62.011 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 601 | ASN | 0 | -0.061 | -0.050 | 63.835 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 602 | GLU | -1 | -0.793 | -0.883 | 65.374 | -4.615 | -4.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 603 | VAL | 0 | 0.014 | 0.002 | 60.829 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 604 | ALA | 0 | -0.011 | -0.010 | 60.752 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 605 | LYS | 1 | 0.849 | 0.944 | 60.834 | 4.568 | 4.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 606 | LEU | 0 | -0.026 | 0.001 | 58.815 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 607 | PHE | 0 | -0.056 | -0.039 | 54.172 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 608 | ASN | 0 | -0.060 | -0.031 | 57.447 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 609 | ILE | 0 | -0.063 | -0.031 | 57.704 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 610 | HIS | -1 | -0.841 | -0.915 | 61.374 | -4.718 | -4.718 | 0.000 | 0.000 | 0.000 | 0.000 |