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: G71L1
Calculation Name: 1QME-A-Xray549
Preferred Name: Penicillin-binding protein 2x
Target Type: SINGLE PROTEIN
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1QME
Chain ID: A
ChEMBL ID: CHEMBL6188
UniProt ID: P14677
Base Structure: X-ray
Registration Date: 2025-10-11
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 558 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -11597352.328082 |
|---|---|
| FMO2-HF: Nuclear repulsion | 11382624.571428 |
| FMO2-HF: Total energy | -214727.756654 |
| FMO2-MP2: Total energy | -215349.716202 |
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:71:THR)
Summations of interaction energy for
fragment #1(A:71: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. |
| -345.197 | -338.197 | 7.39 | -7.013 | -7.375 | -0.067 |
Interaction energy analysis for fragmet #1(A:71: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 | 73 | PRO | 0 | 0.041 | 0.029 | 3.849 | 2.718 | 4.298 | -0.009 | -0.553 | -1.019 | 0.000 |
| 4 | A | 74 | ALA | 0 | 0.009 | 0.013 | 5.029 | 3.225 | 3.277 | -0.001 | -0.004 | -0.046 | 0.000 |
| 46 | A | 206 | ASN | 0 | -0.015 | -0.019 | 3.961 | 5.666 | 5.823 | -0.001 | -0.014 | -0.142 | 0.000 |
| 48 | A | 208 | ASP | -1 | -0.902 | -0.925 | 3.704 | -55.989 | -55.268 | 0.018 | -0.283 | -0.456 | -0.001 |
| 50 | A | 210 | SER | 0 | -0.098 | -0.059 | 3.467 | 2.320 | 2.698 | 0.008 | -0.146 | -0.240 | 0.000 |
| 71 | A | 231 | ASP | -1 | -0.863 | -0.930 | 2.404 | -49.746 | -49.166 | 0.454 | -0.370 | -0.663 | -0.003 |
| 72 | A | 232 | GLY | -1 | -0.903 | -0.939 | 2.155 | -86.664 | -83.132 | 6.921 | -5.643 | -4.809 | -0.063 |
| 5 | A | 75 | LYS | 1 | 0.791 | 0.913 | 8.126 | 18.827 | 18.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 76 | ARG | 1 | 0.773 | 0.852 | 11.527 | 18.804 | 18.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 77 | GLY | 0 | -0.048 | -0.020 | 13.492 | 0.856 | 0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 78 | THR | 0 | -0.021 | -0.022 | 16.739 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 79 | ILE | 0 | -0.019 | -0.001 | 19.943 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 80 | TYR | 0 | 0.057 | 0.024 | 22.395 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 81 | ASP | -1 | -0.696 | -0.828 | 25.836 | -9.571 | -9.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 82 | ARG | 1 | 0.752 | 0.850 | 29.043 | 8.686 | 8.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 83 | ASN | 0 | -0.108 | -0.063 | 31.404 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 84 | GLY | 0 | 0.008 | 0.006 | 27.635 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 85 | VAL | 0 | -0.045 | -0.010 | 27.813 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 86 | PRO | 0 | 0.009 | 0.009 | 24.266 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 87 | ILE | 0 | -0.049 | -0.023 | 25.217 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 88 | ALA | 0 | 0.012 | 0.000 | 21.201 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 89 | GLU | -1 | -0.886 | -0.949 | 19.663 | -13.408 | -13.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 90 | ASP | -1 | -0.775 | -0.880 | 14.472 | -19.930 | -19.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 91 | ALA | 0 | -0.044 | -0.029 | 17.141 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 92 | THR | -1 | -0.954 | -0.971 | 15.148 | -20.756 | -20.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 183 | SER | 0 | -0.038 | -0.029 | 12.207 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 184 | PRO | 0 | 0.020 | 0.016 | 9.978 | 1.374 | 1.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 185 | ASN | 0 | -0.029 | -0.020 | 13.255 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 186 | ARG | 1 | 0.781 | 0.859 | 16.473 | 16.199 | 16.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 187 | SER | 0 | -0.002 | 0.021 | 18.304 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 188 | TYR | 0 | 0.035 | -0.014 | 20.513 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 189 | PRO | 0 | -0.002 | 0.006 | 24.668 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 190 | ASN | 0 | -0.112 | -0.061 | 27.434 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 191 | GLY | 0 | 0.042 | 0.029 | 28.866 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 192 | GLN | 0 | -0.047 | -0.023 | 29.403 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 193 | PHE | 0 | -0.012 | -0.017 | 29.601 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 194 | ALA | 0 | 0.005 | -0.004 | 29.585 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 195 | SER | 0 | -0.034 | -0.028 | 28.358 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 196 | SER | 0 | -0.008 | -0.016 | 27.291 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 197 | PHE | 0 | 0.019 | 0.025 | 27.515 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 198 | ILE | 0 | -0.004 | -0.004 | 23.920 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 199 | GLY | 0 | 0.013 | 0.014 | 23.727 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 200 | LEU | 0 | -0.016 | -0.008 | 20.855 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 201 | ALA | 0 | 0.008 | 0.010 | 15.694 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 202 | GLN | 0 | -0.039 | -0.008 | 16.184 | 0.620 | 0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 203 | LEU | 0 | -0.006 | -0.004 | 11.675 | -1.020 | -1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 204 | HIS | 0 | 0.005 | 0.012 | 8.681 | 2.737 | 2.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 205 | GLU | -1 | -0.900 | -0.941 | 9.157 | -24.242 | -24.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 207 | GLU | -1 | -0.932 | -0.969 | 6.899 | -26.349 | -26.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 209 | GLY | 0 | 0.001 | 0.003 | 6.327 | -0.847 | -0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 211 | LYS | 1 | 0.841 | 0.898 | 5.958 | 25.653 | 25.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 212 | SER | 0 | 0.009 | 0.009 | 6.483 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 213 | LEU | 0 | 0.028 | 0.015 | 8.412 | 2.081 | 2.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 214 | LEU | 0 | 0.004 | 0.003 | 9.896 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 215 | GLY | 0 | -0.004 | 0.000 | 13.606 | 0.905 | 0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 216 | THR | 0 | -0.057 | -0.054 | 17.295 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 217 | SER | 0 | 0.017 | 0.007 | 19.795 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 218 | GLY | 0 | 0.095 | 0.048 | 22.396 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 219 | MET | 0 | -0.030 | -0.021 | 23.539 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 220 | GLU | -1 | -0.758 | -0.838 | 18.432 | -16.382 | -16.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 221 | SER | 0 | -0.023 | -0.004 | 18.485 | -1.143 | -1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 222 | SER | 0 | 0.008 | 0.008 | 19.521 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 223 | LEU | 0 | -0.015 | -0.019 | 20.183 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 224 | ASN | 0 | 0.053 | 0.044 | 13.319 | -0.738 | -0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 225 | SER | 0 | -0.003 | -0.004 | 14.032 | -0.866 | -0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 226 | ILE | 0 | -0.026 | -0.010 | 14.246 | -0.894 | -0.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 227 | LEU | 0 | -0.014 | 0.000 | 15.840 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 228 | ALA | 0 | 0.024 | 0.020 | 10.622 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 229 | GLY | 0 | 0.023 | 0.031 | 10.401 | -1.421 | -1.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 230 | THR | 0 | -0.123 | -0.082 | 7.247 | 1.056 | 1.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 254 | ARG | 1 | 0.893 | 0.915 | 6.951 | 22.417 | 22.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 255 | THR | 0 | 0.037 | 0.039 | 5.949 | 1.244 | 1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 256 | MET | 0 | -0.091 | -0.032 | 7.920 | 4.121 | 4.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 257 | ASP | -1 | -0.796 | -0.905 | 10.329 | -25.970 | -25.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 258 | GLY | 0 | 0.015 | 0.025 | 11.949 | 1.397 | 1.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 259 | LYS | 1 | 0.827 | 0.894 | 13.621 | 17.091 | 17.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 260 | ASP | -1 | -0.782 | -0.882 | 17.350 | -16.009 | -16.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 261 | VAL | 0 | -0.043 | -0.026 | 19.994 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 262 | TYR | 0 | -0.002 | 0.016 | 22.822 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 263 | THR | 0 | 0.024 | -0.016 | 26.426 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 264 | THR | 0 | -0.053 | -0.053 | 28.427 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 265 | ILE | 0 | 0.020 | 0.024 | 29.856 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 266 | SER | 0 | 0.005 | 0.006 | 32.629 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 267 | SER | 0 | 0.047 | -0.003 | 31.964 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 268 | PRO | 0 | -0.014 | -0.001 | 33.962 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 269 | LEU | 0 | -0.046 | -0.029 | 37.401 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 270 | GLN | 0 | 0.010 | -0.009 | 33.009 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 271 | SER | 0 | 0.018 | -0.005 | 35.162 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 272 | PHE | 0 | -0.074 | -0.033 | 36.736 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 273 | MET | 0 | 0.019 | 0.011 | 38.469 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 274 | GLU | -1 | -0.718 | -0.824 | 34.422 | -8.768 | -8.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 275 | THR | 0 | 0.025 | 0.017 | 38.181 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 276 | GLN | 0 | -0.081 | -0.048 | 40.957 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 277 | MET | 0 | -0.022 | -0.003 | 39.492 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 278 | ASP | -1 | -0.794 | -0.866 | 39.027 | -7.946 | -7.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 279 | ALA | 0 | -0.023 | -0.013 | 42.043 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 280 | PHE | 0 | -0.036 | -0.032 | 44.720 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 281 | GLN | 0 | 0.057 | 0.009 | 41.799 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 282 | GLU | -1 | -0.840 | -0.920 | 44.648 | -6.784 | -6.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 283 | LYS | 1 | 0.808 | 0.916 | 46.865 | 6.333 | 6.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 284 | VAL | 0 | -0.058 | -0.038 | 47.064 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 285 | LYS | 1 | 0.824 | 0.913 | 45.547 | 6.846 | 6.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 286 | GLY | 0 | 0.044 | 0.015 | 45.123 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 287 | LYS | 1 | 0.864 | 0.947 | 42.342 | 6.704 | 6.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 288 | TYR | 0 | 0.034 | 0.006 | 37.760 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 289 | MET | 0 | -0.022 | 0.021 | 40.269 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 290 | THR | 0 | -0.017 | -0.007 | 39.326 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 291 | ALA | 0 | -0.007 | -0.008 | 39.344 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 292 | THR | 0 | 0.023 | 0.007 | 37.274 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 293 | LEU | 0 | -0.017 | -0.003 | 39.032 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 294 | VAL | 0 | -0.012 | -0.009 | 38.642 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 295 | SER | 0 | 0.013 | -0.004 | 39.338 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 296 | ALA | 0 | 0.006 | -0.012 | 41.131 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 297 | LYS | 1 | 0.832 | 0.902 | 43.116 | 6.644 | 6.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 298 | THR | 0 | -0.034 | -0.029 | 38.187 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 299 | GLY | 0 | 0.068 | 0.042 | 38.440 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 300 | GLU | -1 | -0.873 | -0.919 | 34.625 | -9.084 | -9.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 301 | ILE | 0 | 0.016 | 0.009 | 33.536 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 302 | LEU | 0 | 0.003 | 0.014 | 34.423 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 303 | ALA | 0 | 0.019 | 0.011 | 35.463 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 304 | THR | 0 | 0.008 | 0.004 | 33.193 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 305 | THR | 0 | 0.010 | -0.008 | 34.374 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 306 | GLN | 0 | 0.045 | 0.045 | 33.418 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 307 | ARG | 1 | 0.763 | 0.870 | 36.304 | 8.291 | 8.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 308 | PRO | 0 | 0.050 | -0.003 | 35.602 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 309 | THR | 0 | -0.026 | -0.018 | 32.732 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 310 | PHE | 0 | 0.016 | 0.019 | 26.037 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 311 | ASP | -1 | -0.806 | -0.892 | 29.146 | -10.336 | -10.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 312 | ALA | 0 | 0.002 | -0.009 | 25.415 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 313 | ASP | -1 | -0.872 | -0.911 | 24.580 | -12.841 | -12.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 314 | THR | 0 | 0.013 | -0.017 | 25.179 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 315 | LYS | 1 | 0.795 | 0.884 | 22.233 | 12.843 | 12.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 316 | GLU | -1 | -0.917 | -0.947 | 27.279 | -8.778 | -8.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 317 | GLY | 0 | 0.013 | -0.004 | 31.091 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 318 | ILE | 0 | -0.047 | -0.016 | 25.778 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 319 | THR | 0 | -0.060 | -0.046 | 29.775 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 320 | GLU | -1 | -0.984 | -1.005 | 29.755 | -9.506 | -9.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 321 | ASP | -1 | -0.869 | -0.911 | 30.704 | -8.766 | -8.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 322 | PHE | 0 | -0.039 | -0.001 | 30.086 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 323 | VAL | 0 | -0.033 | -0.029 | 31.225 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 324 | TRP | 0 | 0.015 | -0.009 | 25.538 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 325 | ARG | 1 | 0.842 | 0.968 | 29.462 | 8.208 | 8.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 326 | ASP | -1 | -0.787 | -0.922 | 30.438 | -9.349 | -9.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 327 | ILE | 0 | -0.042 | -0.038 | 32.414 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 328 | LEU | 0 | -0.022 | 0.006 | 33.455 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 329 | TYR | 0 | -0.022 | -0.044 | 27.848 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 330 | GLN | 0 | 0.031 | 0.026 | 28.548 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 331 | SER | 0 | 0.020 | 0.001 | 34.060 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 332 | ASN | 0 | 0.003 | 0.011 | 37.659 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 333 | TYR | 0 | -0.018 | -0.026 | 40.739 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 334 | GLU | -1 | -0.706 | -0.826 | 44.005 | -6.178 | -6.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 335 | PRO | 0 | -0.014 | 0.002 | 46.631 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 336 | GLY | 0 | 0.040 | 0.024 | 48.050 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 337 | SER | 0 | -0.016 | -0.028 | 51.825 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 338 | THR | 0 | 0.002 | 0.004 | 49.041 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 339 | MET | 0 | 0.029 | 0.021 | 47.980 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 340 | LYS | 1 | 0.774 | 0.868 | 51.445 | 5.503 | 5.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 341 | VAL | 0 | -0.018 | -0.003 | 51.361 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 342 | MET | 0 | 0.016 | 0.015 | 48.302 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 343 | MET | 0 | -0.020 | 0.020 | 52.535 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 344 | LEU | 0 | -0.016 | -0.011 | 55.866 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 345 | ALA | 0 | 0.016 | 0.009 | 53.791 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 346 | ALA | 0 | 0.049 | 0.016 | 54.651 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 347 | ALA | 0 | -0.024 | -0.014 | 56.339 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 348 | ILE | 0 | -0.065 | -0.036 | 58.656 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 349 | ASP | -1 | -0.768 | -0.841 | 56.450 | -5.571 | -5.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 350 | ASN | 0 | -0.031 | -0.013 | 58.747 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 351 | ASN | 0 | -0.044 | -0.013 | 60.819 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 352 | THR | 0 | -0.031 | -0.021 | 62.680 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 353 | PHE | 0 | 0.022 | 0.018 | 62.496 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 354 | PRO | 0 | 0.034 | 0.033 | 64.603 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 355 | GLY | 0 | 0.033 | 0.005 | 66.522 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 356 | GLY | 0 | -0.006 | -0.005 | 67.188 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 357 | GLU | -1 | -0.845 | -0.911 | 70.436 | -4.428 | -4.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 358 | VAL | 0 | -0.045 | -0.029 | 70.759 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 359 | PHE | 0 | -0.006 | 0.011 | 66.431 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 360 | ASN | 0 | 0.023 | -0.014 | 71.893 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 361 | SER | 0 | 0.011 | 0.000 | 67.408 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 362 | SER | 0 | 0.001 | 0.002 | 68.403 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 363 | GLU | -1 | -0.867 | -0.956 | 68.056 | -4.642 | -4.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 364 | LEU | 0 | -0.017 | -0.005 | 65.486 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 365 | LYS | 1 | 0.873 | 0.948 | 66.349 | 4.443 | 4.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 366 | ILE | 0 | 0.029 | 0.006 | 63.064 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 367 | ALA | 0 | -0.010 | -0.017 | 64.912 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 368 | ASP | -1 | -0.912 | -0.932 | 63.600 | -5.066 | -5.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 369 | ALA | 0 | 0.042 | 0.030 | 62.153 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 370 | THR | 0 | -0.091 | -0.062 | 63.980 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 371 | ILE | 0 | -0.032 | 0.004 | 61.346 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 372 | ARG | 1 | 0.951 | 0.961 | 63.139 | 4.938 | 4.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 373 | ASP | -1 | -0.699 | -0.805 | 62.842 | -5.048 | -5.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 374 | TRP | 0 | -0.011 | -0.010 | 60.674 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 375 | ASP | -1 | -0.748 | -0.861 | 62.632 | -4.728 | -4.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 376 | VAL | 0 | -0.065 | -0.017 | 65.953 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 377 | ASN | 0 | -0.021 | -0.025 | 62.048 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 378 | GLU | -1 | -0.935 | -0.970 | 61.976 | -5.065 | -5.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 379 | GLY | 0 | -0.040 | -0.011 | 65.890 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 380 | LEU | 0 | -0.051 | -0.015 | 65.987 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 381 | THR | 0 | -0.081 | -0.070 | 69.490 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 382 | GLY | 0 | 0.024 | 0.012 | 71.068 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 383 | GLY | 0 | 0.019 | 0.011 | 70.433 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 384 | ARG | 1 | 0.796 | 0.901 | 67.561 | 4.695 | 4.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 385 | MET | 0 | -0.029 | 0.004 | 71.698 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 386 | MET | 0 | -0.016 | 0.006 | 66.722 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 387 | THR | 0 | 0.009 | 0.000 | 69.312 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 388 | PHE | 0 | 0.010 | -0.003 | 65.451 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 389 | SER | 0 | -0.004 | -0.010 | 64.233 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 390 | GLN | 0 | 0.011 | 0.022 | 64.075 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 391 | GLY | 0 | 0.034 | 0.014 | 64.894 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 392 | PHE | 0 | -0.008 | -0.001 | 55.830 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 393 | ALA | 0 | 0.015 | 0.004 | 60.223 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 394 | HIS | 0 | 0.075 | 0.021 | 61.228 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 395 | SER | 0 | -0.004 | 0.006 | 58.109 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 396 | SER | 0 | -0.043 | -0.035 | 60.180 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 397 | ASN | 0 | 0.029 | 0.000 | 59.132 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 398 | VAL | 0 | -0.015 | 0.015 | 61.421 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 399 | GLY | 0 | 0.028 | 0.005 | 64.746 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 400 | MET | 0 | -0.022 | -0.017 | 58.978 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 401 | THR | 0 | 0.055 | 0.018 | 61.116 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 402 | LEU | 0 | -0.032 | -0.019 | 62.269 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 403 | LEU | 0 | -0.043 | -0.022 | 61.790 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 404 | GLU | 0 | 0.008 | -0.033 | 58.545 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 405 | GLN | 0 | -0.058 | -0.042 | 61.287 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 406 | LYS | 1 | 0.764 | 0.873 | 64.522 | 4.654 | 4.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 407 | MET | 0 | -0.044 | 0.021 | 58.225 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 408 | GLY | 0 | 0.021 | 0.013 | 62.256 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 409 | ASP | -1 | -0.800 | -0.895 | 58.737 | -5.302 | -5.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 410 | ALA | 0 | 0.003 | -0.001 | 57.210 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 411 | THR | 0 | -0.003 | 0.005 | 56.440 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 412 | TRP | 0 | -0.006 | -0.021 | 53.188 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 413 | LEU | 0 | 0.017 | 0.003 | 52.060 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 414 | ASP | -1 | -0.827 | -0.893 | 51.816 | -6.039 | -6.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 415 | TYR | 0 | -0.031 | -0.068 | 51.533 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 416 | LEU | 0 | -0.031 | -0.010 | 49.717 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 417 | ASN | 0 | 0.043 | 0.015 | 47.427 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 418 | ARG | 1 | 0.772 | 0.900 | 46.850 | 5.998 | 5.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 419 | PHE | 0 | -0.013 | -0.026 | 46.569 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 420 | LYS | 1 | 0.905 | 0.966 | 41.502 | 7.139 | 7.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 421 | PHE | 0 | 0.040 | 0.008 | 42.834 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 422 | GLY | 0 | 0.017 | 0.010 | 42.836 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 423 | VAL | 0 | -0.027 | -0.011 | 38.644 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 424 | PRO | 0 | 0.028 | 0.023 | 35.178 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 425 | THR | 0 | -0.100 | -0.077 | 35.198 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 426 | ARG | 1 | 0.955 | 0.979 | 32.244 | 8.640 | 8.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 427 | PHE | 0 | 0.026 | 0.016 | 31.602 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 428 | GLY | 0 | 0.029 | 0.007 | 27.946 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 429 | LEU | 0 | -0.065 | -0.011 | 25.974 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 430 | THR | 0 | 0.011 | -0.006 | 23.457 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 431 | ASP | -1 | -0.890 | -0.946 | 26.669 | -10.796 | -10.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 432 | GLU | -1 | -0.734 | -0.816 | 29.378 | -8.713 | -8.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 433 | TYR | 0 | -0.052 | -0.021 | 32.406 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 434 | ALA | 0 | 0.001 | -0.016 | 35.701 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 435 | GLY | 0 | 0.010 | 0.030 | 38.662 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 436 | GLN | 0 | -0.086 | -0.054 | 41.805 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 437 | LEU | 0 | 0.037 | 0.024 | 44.782 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 438 | PRO | 0 | 0.002 | 0.008 | 48.125 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 439 | ALA | 0 | -0.016 | -0.008 | 51.414 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 440 | ASP | -1 | -0.924 | -0.969 | 52.547 | -5.518 | -5.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 441 | ASN | 0 | -0.021 | -0.028 | 55.153 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 442 | ILE | 0 | 0.048 | 0.016 | 58.082 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 443 | VAL | 0 | -0.008 | 0.019 | 58.862 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 444 | ASN | 0 | 0.005 | -0.004 | 54.193 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 445 | ILE | 0 | -0.002 | 0.015 | 55.032 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 446 | ALA | 0 | 0.055 | 0.043 | 56.468 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 447 | GLN | 0 | 0.014 | 0.010 | 55.868 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 448 | SER | 0 | 0.017 | 0.012 | 52.479 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 449 | SER | 0 | -0.025 | -0.032 | 53.714 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 450 | PHE | 0 | -0.039 | -0.051 | 55.757 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 451 | GLY | 0 | -0.019 | -0.001 | 51.727 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 452 | GLN | 0 | -0.026 | -0.014 | 51.014 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 453 | GLY | 0 | 0.024 | 0.000 | 52.147 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 454 | ILE | 0 | -0.044 | -0.013 | 47.893 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 455 | SER | 0 | -0.028 | -0.018 | 44.338 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 456 | VAL | 0 | -0.020 | -0.013 | 42.949 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 457 | THR | 0 | 0.072 | 0.035 | 37.100 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 458 | GLN | 0 | 0.013 | -0.002 | 38.757 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 459 | THR | 0 | -0.015 | -0.019 | 34.759 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 460 | GLN | 0 | -0.034 | -0.039 | 38.217 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 461 | MET | 0 | -0.022 | 0.005 | 41.074 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 462 | ILE | 0 | 0.009 | 0.006 | 39.008 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 463 | ARG | 1 | 0.876 | 0.951 | 39.251 | 7.759 | 7.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 464 | ALA | 0 | 0.009 | 0.010 | 41.748 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 465 | PHE | 0 | 0.019 | -0.023 | 44.627 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 466 | THR | 0 | -0.023 | -0.016 | 41.518 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 467 | ALA | 0 | 0.026 | 0.035 | 44.961 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 468 | ILE | 0 | -0.063 | -0.028 | 47.736 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 469 | ALA | 0 | 0.026 | 0.000 | 46.860 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 470 | ASN | 0 | -0.042 | -0.019 | 46.299 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 471 | ASP | -1 | -0.858 | -0.931 | 48.362 | -6.094 | -6.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 472 | GLY | 0 | 0.027 | 0.021 | 50.466 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 473 | VAL | 0 | -0.029 | -0.020 | 44.869 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 474 | MET | 0 | -0.067 | -0.007 | 43.036 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 475 | LEU | 0 | -0.022 | -0.021 | 40.214 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 476 | GLU | -1 | -0.792 | -0.925 | 34.659 | -8.571 | -8.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 477 | PRO | 0 | -0.073 | -0.032 | 35.578 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 478 | LYS | 1 | 0.891 | 0.948 | 32.512 | 8.968 | 8.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 479 | PHE | 0 | 0.064 | 0.018 | 25.702 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 480 | ILE | 0 | 0.000 | 0.015 | 24.983 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 481 | SER | 0 | -0.040 | -0.012 | 28.623 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 482 | ALA | 0 | -0.030 | -0.044 | 27.394 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 483 | ILE | 0 | 0.018 | 0.025 | 21.216 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 484 | TYR | 0 | -0.036 | -0.014 | 20.653 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 485 | ASP | -1 | -0.753 | -0.870 | 17.495 | -17.674 | -17.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 486 | PRO | 0 | 0.029 | 0.012 | 15.685 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 487 | ASN | 0 | -0.060 | -0.036 | 13.799 | -1.005 | -1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 488 | ASP | -1 | -0.849 | -0.907 | 16.903 | -14.223 | -14.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 489 | GLN | 0 | -0.080 | -0.032 | 19.697 | 1.255 | 1.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 490 | THR | 0 | -0.075 | -0.037 | 22.076 | 0.845 | 0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 491 | ALA | 0 | 0.009 | -0.009 | 23.269 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 492 | ARG | 1 | 0.739 | 0.874 | 23.807 | 12.175 | 12.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 493 | LYS | 1 | 0.993 | 0.987 | 26.679 | 9.884 | 9.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 494 | SER | 0 | 0.050 | 0.051 | 29.807 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 495 | GLN | 0 | -0.057 | -0.027 | 32.000 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 496 | LYS | 1 | 0.960 | 0.981 | 35.302 | 7.083 | 7.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 497 | GLU | -1 | -0.771 | -0.868 | 34.271 | -8.997 | -8.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 498 | ILE | 0 | -0.031 | -0.007 | 37.767 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 499 | VAL | 0 | 0.005 | -0.002 | 38.210 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 500 | GLY | 0 | -0.004 | -0.006 | 41.284 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 501 | ASN | 0 | -0.017 | -0.010 | 45.120 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 502 | PRO | 0 | 0.014 | 0.016 | 47.287 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 503 | VAL | 0 | -0.013 | 0.003 | 50.074 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 504 | SER | 0 | 0.012 | -0.011 | 52.507 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 505 | LYS | 1 | 0.907 | 0.938 | 53.950 | 5.779 | 5.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 506 | ASP | -1 | -0.900 | -0.943 | 54.971 | -5.358 | -5.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 507 | ALA | 0 | 0.008 | 0.008 | 56.222 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 508 | ALA | 0 | 0.028 | 0.030 | 52.508 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 509 | SER | 0 | -0.010 | -0.014 | 54.438 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 510 | LEU | 0 | -0.005 | 0.003 | 56.671 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 511 | THR | 0 | 0.008 | -0.010 | 54.432 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 512 | ARG | 1 | 0.843 | 0.907 | 51.783 | 5.966 | 5.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 513 | THR | 0 | -0.036 | -0.025 | 55.880 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 514 | ASN | 0 | -0.028 | -0.036 | 59.549 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 515 | MET | 0 | 0.003 | 0.003 | 51.421 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 516 | VAL | 0 | 0.014 | 0.031 | 57.122 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 517 | LEU | 0 | -0.029 | -0.011 | 58.845 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 518 | VAL | 0 | -0.015 | 0.003 | 56.773 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 519 | GLY | 0 | 0.007 | 0.011 | 58.827 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 520 | THR | 0 | -0.025 | -0.026 | 59.575 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 521 | ASP | -1 | -0.817 | -0.907 | 62.866 | -4.657 | -4.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 522 | PRO | 0 | 0.011 | 0.005 | 65.362 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 523 | VAL | 0 | -0.061 | -0.027 | 67.649 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 524 | TYR | 0 | -0.038 | -0.037 | 65.925 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 525 | GLY | 0 | 0.036 | 0.036 | 62.460 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 526 | THR | 0 | -0.055 | -0.033 | 59.200 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 527 | MET | 0 | -0.035 | 0.001 | 52.904 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 528 | TYR | 0 | 0.003 | 0.026 | 58.550 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 529 | ASN | 0 | 0.025 | 0.012 | 60.124 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 530 | HIS | 0 | 0.033 | -0.012 | 62.536 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 531 | SER | 0 | -0.038 | -0.006 | 64.046 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 532 | THR | 0 | -0.057 | -0.036 | 61.314 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 533 | GLY | 0 | -0.007 | 0.018 | 64.519 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 534 | LYS | 1 | 0.863 | 0.921 | 60.806 | 4.992 | 4.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 535 | PRO | 0 | 0.051 | 0.037 | 57.674 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 536 | THR | 0 | -0.059 | -0.036 | 55.802 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 537 | VAL | 0 | -0.011 | 0.004 | 51.071 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 538 | THR | 0 | -0.073 | -0.050 | 53.494 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 539 | VAL | 0 | 0.079 | 0.032 | 50.800 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 540 | PRO | 0 | 0.000 | -0.004 | 52.785 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 541 | GLY | 0 | -0.015 | -0.003 | 55.155 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 542 | GLN | 0 | 0.017 | 0.008 | 50.942 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 543 | ASN | 0 | -0.062 | -0.028 | 56.324 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 544 | VAL | 0 | 0.007 | -0.011 | 52.106 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 545 | ALA | 0 | -0.009 | 0.005 | 53.291 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 546 | LEU | 0 | -0.017 | -0.032 | 52.553 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 547 | LYS | 1 | 0.845 | 0.912 | 52.478 | 5.762 | 5.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 548 | SER | 0 | 0.080 | 0.036 | 51.861 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 549 | GLY | 0 | -0.012 | -0.004 | 51.408 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 550 | THR | 0 | -0.052 | -0.042 | 52.176 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 551 | ALA | 0 | 0.009 | 0.030 | 49.530 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 552 | GLN | 0 | -0.005 | -0.008 | 51.285 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 553 | ILE | 0 | 0.024 | 0.023 | 47.280 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 554 | ALA | 0 | 0.043 | 0.020 | 48.767 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 555 | ASP | -1 | -0.835 | -0.907 | 49.390 | -6.040 | -6.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 556 | GLU | -1 | -0.937 | -0.979 | 45.276 | -6.826 | -6.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 557 | LYS | 1 | 0.836 | 0.916 | 47.054 | 6.512 | 6.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 558 | ASN | 0 | -0.093 | -0.066 | 50.988 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 559 | GLY | 0 | 0.008 | 0.023 | 53.289 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 560 | GLY | 0 | -0.004 | 0.002 | 54.663 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 561 | TYR | 0 | -0.093 | -0.078 | 51.978 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 562 | LEU | 0 | -0.006 | 0.012 | 49.322 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 563 | VAL | 0 | -0.016 | -0.009 | 53.849 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 564 | GLY | 0 | 0.045 | 0.020 | 56.231 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 565 | LEU | 0 | -0.009 | -0.013 | 56.245 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 566 | THR | 0 | -0.067 | -0.038 | 52.281 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 567 | ASP | -1 | -0.805 | -0.890 | 50.777 | -6.277 | -6.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 568 | TYR | 0 | -0.026 | -0.016 | 51.096 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 569 | ILE | 0 | 0.002 | -0.002 | 44.902 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 570 | PHE | 0 | -0.018 | 0.003 | 48.402 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 571 | SER | 0 | 0.010 | -0.009 | 47.301 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 572 | ALA | 0 | -0.015 | -0.011 | 47.950 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 573 | VAL | 0 | -0.024 | 0.016 | 46.783 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 574 | SER | 0 | -0.019 | -0.010 | 48.045 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 575 | MET | 0 | 0.001 | 0.001 | 47.924 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 576 | SER | 0 | 0.031 | 0.037 | 48.824 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 577 | PRO | 0 | 0.061 | 0.031 | 49.108 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 578 | ALA | 0 | -0.001 | 0.000 | 52.388 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 579 | GLU | -1 | -0.836 | -0.917 | 54.558 | -5.577 | -5.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 580 | ASN | 0 | -0.019 | -0.029 | 50.662 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 581 | PRO | 0 | 0.023 | 0.033 | 48.422 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 582 | ASP | -1 | -0.803 | -0.888 | 45.876 | -6.675 | -6.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 583 | PHE | 0 | -0.022 | -0.008 | 42.234 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 584 | ILE | 0 | 0.005 | -0.002 | 43.626 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 585 | LEU | 0 | 0.002 | 0.008 | 43.025 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 586 | TYR | 0 | -0.013 | 0.007 | 42.074 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 587 | VAL | 0 | 0.028 | 0.007 | 42.865 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 588 | THR | 0 | -0.039 | -0.028 | 42.341 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 589 | VAL | 0 | 0.041 | 0.007 | 43.777 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 590 | GLN | 0 | -0.022 | -0.012 | 43.069 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 591 | GLN | 0 | -0.005 | -0.014 | 45.633 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 592 | PRO | 0 | -0.003 | 0.015 | 47.616 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 593 | GLU | -1 | -0.860 | -0.915 | 49.029 | -6.085 | -6.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 594 | HIS | 1 | 0.776 | 0.871 | 51.434 | 6.086 | 6.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 595 | TYR | 0 | 0.077 | 0.030 | 49.471 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 596 | SER | 0 | 0.035 | 0.018 | 53.335 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 597 | GLY | 0 | 0.036 | 0.021 | 53.601 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 598 | ILE | 0 | 0.000 | -0.008 | 54.523 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 599 | GLN | 0 | -0.007 | -0.016 | 50.996 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 600 | LEU | 0 | 0.014 | 0.024 | 48.676 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 601 | GLY | 0 | 0.014 | 0.010 | 50.029 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 602 | GLU | -1 | -0.893 | -0.952 | 51.322 | -6.002 | -6.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 603 | PHE | 0 | 0.007 | 0.015 | 42.332 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 604 | ALA | 0 | 0.036 | 0.011 | 46.795 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 605 | ASN | 0 | 0.025 | 0.012 | 47.924 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 606 | PRO | 0 | 0.043 | 0.021 | 47.289 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 607 | ILE | 0 | 0.008 | 0.016 | 42.616 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 608 | LEU | 0 | 0.024 | 0.004 | 45.139 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 609 | GLU | -1 | -0.949 | -0.957 | 47.389 | -6.151 | -6.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 610 | ARG | 1 | 0.911 | 0.964 | 41.968 | 7.265 | 7.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 611 | ALA | 0 | 0.029 | 0.008 | 43.644 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 612 | SER | 0 | -0.031 | -0.026 | 44.601 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 613 | ALA | 0 | 0.045 | 0.025 | 47.468 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 614 | MET | 0 | -0.049 | -0.019 | 39.264 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 615 | LYS | 1 | 0.831 | 0.916 | 44.641 | 6.588 | 6.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 616 | ASP | -1 | -0.948 | -0.975 | 45.664 | -6.262 | -6.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 617 | SER | 0 | -0.076 | -0.047 | 46.287 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 618 | LEU | 0 | -0.092 | -0.038 | 40.245 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 619 | ASN | 0 | -0.053 | -0.027 | 43.602 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 620 | LEU | -1 | -0.939 | -0.957 | 37.869 | -7.750 | -7.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 632 | GLN | 0 | -0.010 | -0.017 | 25.815 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 633 | GLN | 0 | 0.007 | -0.003 | 27.190 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 634 | SER | 0 | 0.034 | 0.005 | 22.228 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 635 | PRO | 0 | -0.039 | -0.009 | 21.456 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 636 | TYR | 0 | 0.029 | -0.005 | 21.781 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 637 | PRO | 0 | -0.030 | 0.003 | 21.007 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 638 | MET | 0 | -0.016 | 0.001 | 24.010 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 639 | PRO | 0 | 0.045 | 0.022 | 23.402 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 640 | SER | 0 | -0.026 | -0.036 | 23.777 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 641 | VAL | 0 | -0.015 | -0.015 | 25.580 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 642 | LYS | 1 | 0.879 | 0.939 | 26.389 | 10.275 | 10.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 643 | ASP | -1 | -0.939 | -0.981 | 26.276 | -10.799 | -10.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 644 | ILE | 0 | 0.030 | 0.036 | 24.881 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 645 | SER | 0 | -0.044 | -0.050 | 28.097 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 646 | PRO | 0 | -0.014 | -0.039 | 30.489 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 647 | GLY | 0 | -0.037 | -0.007 | 32.356 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 648 | ASP | -1 | -0.756 | -0.857 | 26.752 | -10.473 | -10.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 649 | LEU | 0 | 0.019 | 0.013 | 26.612 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 650 | ALA | 0 | -0.001 | -0.016 | 28.346 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 651 | GLU | -1 | -0.880 | -0.938 | 27.693 | -10.645 | -10.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 652 | GLU | -1 | -0.959 | -0.984 | 21.896 | -13.340 | -13.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 653 | LEU | 0 | -0.010 | -0.006 | 25.125 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 654 | ARG | 1 | 0.773 | 0.873 | 27.552 | 9.055 | 9.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 655 | ARG | 1 | 0.856 | 0.938 | 22.623 | 12.266 | 12.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 656 | ASN | 0 | -0.041 | -0.019 | 21.760 | -0.838 | -0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 657 | LEU | 0 | -0.016 | -0.007 | 24.724 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 658 | VAL | 0 | -0.026 | -0.008 | 27.694 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 659 | GLN | 0 | -0.011 | -0.006 | 30.173 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 660 | PRO | 0 | -0.040 | 0.004 | 31.784 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 661 | ILE | 0 | 0.003 | -0.005 | 34.092 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 662 | VAL | 0 | -0.001 | -0.005 | 34.979 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 663 | VAL | 0 | -0.008 | -0.001 | 37.649 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 664 | GLY | 0 | 0.016 | 0.018 | 40.612 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 665 | THR | 0 | -0.027 | -0.021 | 40.902 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 666 | GLY | 0 | -0.022 | -0.005 | 39.478 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 667 | THR | 0 | 0.001 | -0.015 | 35.380 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 668 | LYS | 1 | 0.883 | 0.925 | 33.757 | 7.865 | 7.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 669 | ILE | 0 | 0.042 | 0.027 | 30.453 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 670 | LYS | 1 | 0.903 | 0.962 | 34.427 | 7.588 | 7.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 671 | ASN | 0 | -0.074 | -0.059 | 36.382 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 672 | SER | 0 | 0.061 | 0.030 | 32.694 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 673 | SER | 0 | -0.030 | 0.002 | 35.184 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 674 | ALA | 0 | -0.013 | -0.012 | 31.110 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 675 | GLU | -1 | -0.850 | -0.918 | 31.245 | -9.199 | -9.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 676 | GLU | -1 | -0.828 | -0.896 | 24.251 | -12.047 | -12.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 677 | GLY | 0 | -0.011 | -0.007 | 24.559 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 678 | LYS | 1 | 0.848 | 0.945 | 25.505 | 9.093 | 9.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 679 | ASN | 0 | 0.001 | -0.002 | 26.004 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 680 | LEU | 0 | -0.001 | 0.002 | 27.161 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 681 | ALA | 0 | 0.007 | 0.005 | 27.914 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 682 | PRO | 0 | 0.009 | -0.005 | 28.089 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 683 | ASN | 0 | -0.053 | -0.052 | 30.247 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 684 | GLN | 0 | 0.021 | 0.032 | 32.154 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 685 | GLN | 0 | 0.068 | 0.038 | 33.487 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 686 | VAL | 0 | -0.024 | -0.015 | 31.414 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 687 | LEU | 0 | -0.032 | -0.001 | 34.686 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 688 | ILE | 0 | 0.024 | 0.005 | 32.176 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 689 | LEU | 0 | -0.041 | -0.012 | 35.788 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 690 | SER | 0 | 0.019 | 0.007 | 37.379 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 691 | ASP | -1 | -0.866 | -0.937 | 38.305 | -7.783 | -7.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 692 | LYS | 1 | 0.887 | 0.933 | 40.074 | 6.856 | 6.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 693 | ALA | 0 | 0.004 | 0.005 | 42.962 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 694 | GLU | -1 | -0.849 | -0.913 | 44.704 | -6.372 | -6.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 695 | GLU | -1 | -0.915 | -0.951 | 47.680 | -6.210 | -6.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 696 | VAL | 0 | -0.028 | -0.013 | 47.874 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 697 | PRO | 0 | 0.010 | -0.003 | 44.780 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 698 | ASP | -1 | -0.826 | -0.917 | 45.992 | -6.453 | -6.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 699 | MET | 0 | -0.035 | -0.034 | 45.285 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 700 | TYR | 0 | -0.014 | -0.005 | 46.261 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 701 | GLY | 0 | 0.031 | 0.013 | 44.033 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 702 | TRP | 0 | -0.036 | -0.006 | 42.452 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 703 | THR | 0 | 0.017 | -0.004 | 40.628 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 704 | LYS | 1 | 0.876 | 0.923 | 43.461 | 6.518 | 6.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 705 | GLU | -1 | -0.917 | -0.952 | 39.404 | -7.804 | -7.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 706 | THR | 0 | -0.022 | -0.004 | 40.113 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 707 | ALA | 0 | 0.053 | 0.027 | 42.090 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 708 | GLU | -1 | -0.801 | -0.908 | 45.625 | -6.529 | -6.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 709 | THR | 0 | -0.116 | -0.067 | 39.621 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 710 | LEU | 0 | 0.033 | 0.017 | 42.595 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 711 | ALA | 0 | 0.003 | 0.003 | 44.147 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 712 | LYS | 1 | 0.894 | 0.952 | 42.465 | 7.351 | 7.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 713 | TRP | 0 | -0.048 | -0.032 | 37.850 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 714 | LEU | 0 | 0.008 | -0.007 | 44.752 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 715 | ASN | 0 | -0.070 | -0.021 | 47.527 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 716 | ILE | 0 | -0.009 | 0.020 | 48.786 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 717 | GLU | -1 | -0.916 | -0.962 | 51.641 | -5.510 | -5.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 718 | LEU | 0 | -0.005 | -0.008 | 48.793 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 719 | GLU | -1 | -0.907 | -0.930 | 53.340 | -5.255 | -5.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 720 | PHE | 0 | 0.020 | 0.000 | 48.767 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 721 | GLN | 0 | 0.029 | 0.018 | 54.461 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 722 | GLY | 0 | 0.020 | 0.011 | 55.349 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 723 | SER | 0 | -0.050 | -0.035 | 53.509 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 724 | GLY | 0 | 0.042 | 0.027 | 50.410 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 725 | SER | 0 | -0.075 | -0.059 | 44.697 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 726 | THR | 0 | -0.012 | -0.008 | 43.932 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 727 | VAL | 0 | -0.011 | -0.009 | 46.627 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 728 | GLN | 0 | -0.006 | 0.006 | 48.159 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 729 | LYS | 1 | 0.919 | 0.944 | 50.817 | 5.619 | 5.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 730 | GLN | 0 | 0.000 | -0.012 | 50.150 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 731 | ASP | -1 | -0.805 | -0.873 | 53.962 | -5.508 | -5.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 732 | VAL | 0 | -0.026 | -0.007 | 54.587 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 733 | ARG | 1 | 0.903 | 0.964 | 53.762 | 5.542 | 5.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 734 | ALA | 0 | 0.037 | 0.016 | 48.957 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 735 | ASN | 0 | -0.031 | -0.023 | 49.026 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 736 | THR | 0 | -0.056 | -0.022 | 50.973 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 737 | ALA | 0 | 0.016 | 0.007 | 52.440 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 738 | ILE | 0 | 0.010 | -0.015 | 48.977 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 739 | LYS | 1 | 0.839 | 0.916 | 52.517 | 5.462 | 5.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 740 | ASP | -1 | -0.864 | -0.923 | 54.205 | -5.363 | -5.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 741 | ILE | 0 | -0.053 | -0.012 | 53.963 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 742 | LYS | 1 | 0.986 | 0.988 | 54.432 | 5.305 | 5.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 743 | LYS | 1 | 0.804 | 0.886 | 55.653 | 5.294 | 5.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 744 | ILE | 0 | 0.002 | 0.009 | 51.186 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 745 | THR | 0 | -0.028 | -0.029 | 54.688 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 746 | LEU | 0 | -0.033 | -0.023 | 49.575 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 747 | THR | 0 | -0.067 | -0.041 | 53.562 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 748 | LEU | 0 | -0.032 | -0.020 | 49.284 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 749 | GLY | 0 | -0.033 | -0.029 | 50.399 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 750 | ASP | -2 | -1.739 | -1.824 | 47.526 | -13.146 | -13.146 | 0.000 | 0.000 | 0.000 | 0.000 |