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: 224MR
Calculation Name: 3ALZ-AB-Other371
Preferred Name:
Target Type:
Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose
Ligand 3-letter code: NAG
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3ALZ
Chain ID: AB
UniProt ID: P08362
Base Structure: Minimized from PDB(MVH(D507S))
Registration Date: 2023-03-09
Reference:
Apendix: None
Modeling method
| Optimization | BaseStructure_original |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 524 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | DGL=-1 |
| Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -10864171.467739 |
|---|---|
| FMO2-HF: Nuclear repulsion | 10654363.03561 |
| FMO2-HF: Total energy | -209808.432129 |
| FMO2-MP2: Total energy | -210412.234597 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy (frag 1-415 : frag 416-524)
| 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. |
| -358.7194 | -325.4890 | 184.6887 | -87.6227 | -130.2964 | -0.2290 |
Interactive mode: IFIE and PIEDA for fragment #1(A:188:CYS)
Summations of interaction energy for
fragment #1(A:188:CYS)
| 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. |
| 31.021 | 46.662 | 10.615 | -11.163 | -15.093 | -0.015 |
Interaction energy analysis for fragmet #1(A:188:CYS)
| 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 | 190 | GLY | 0 | 0.052 | 0.016 | 3.288 | 5.502 | 9.496 | 0.663 | -2.027 | -2.630 | 0.001 |
| 4 | A | 191 | PRO | 0 | 0.005 | 0.003 | 3.123 | -6.201 | -5.101 | 3.372 | -1.730 | -2.743 | -0.020 |
| 5 | A | 192 | THR | 0 | -0.015 | 0.001 | 2.837 | -14.031 | -8.478 | 2.863 | -3.625 | -4.791 | -0.013 |
| 6 | A | 193 | THR | 0 | 0.016 | -0.002 | 2.122 | -6.810 | -5.770 | 3.335 | -2.035 | -2.339 | 0.027 |
| 7 | A | 194 | ILE | 0 | -0.006 | 0.000 | 3.168 | -1.193 | -0.208 | 0.398 | -0.355 | -1.028 | 0.000 |
| 413 | A | 604 | VAL | 0 | 0.005 | 0.016 | 3.614 | -3.225 | -0.256 | -0.016 | -1.391 | -1.562 | -0.010 |
| 8 | A | 195 | ARG | 1 | 0.917 | 0.955 | 5.871 | 20.395 | 20.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 196 | GLY | 0 | 0.071 | 0.023 | 7.766 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 197 | GLN | 0 | -0.126 | -0.063 | 11.088 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 198 | PHE | 0 | 0.058 | 0.021 | 13.445 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 199 | SER | 0 | -0.021 | -0.022 | 17.151 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 200 | ASN | 0 | 0.055 | 0.023 | 19.912 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 201 | MET | 0 | -0.069 | -0.022 | 20.699 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 202 | SER | 0 | 0.002 | 0.002 | 24.116 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 203 | LEU | 0 | -0.014 | -0.003 | 26.790 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 204 | SER | 0 | -0.024 | -0.037 | 28.778 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 205 | LEU | 0 | 0.029 | 0.018 | 30.536 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 206 | LEU | 0 | 0.023 | 0.018 | 29.685 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 207 | ASP | -1 | -0.864 | -0.953 | 26.423 | -9.822 | -9.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 208 | LEU | 0 | -0.042 | -0.016 | 29.753 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 209 | TYR | 0 | 0.022 | -0.007 | 32.761 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 210 | LEU | 0 | 0.072 | 0.041 | 29.336 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 211 | GLY | 0 | 0.020 | 0.034 | 31.288 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 212 | ARG | 1 | 0.800 | 0.895 | 31.949 | 7.728 | 7.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 213 | GLY | 0 | -0.038 | -0.006 | 34.724 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 214 | TYR | 0 | -0.082 | -0.045 | 35.922 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 215 | ASN | 0 | 0.030 | 0.004 | 36.874 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 216 | VAL | 0 | -0.036 | -0.017 | 34.088 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 217 | SER | 0 | 0.013 | -0.006 | 35.432 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 218 | SER | 0 | 0.046 | 0.023 | 35.940 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 219 | ILE | 0 | -0.047 | -0.026 | 30.593 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 220 | VAL | 0 | 0.039 | 0.033 | 31.281 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 221 | THR | 0 | -0.060 | -0.098 | 26.906 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 222 | MET | 0 | 0.010 | 0.013 | 26.076 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 223 | THR | 0 | -0.005 | -0.001 | 21.743 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 224 | SER | 0 | 0.034 | -0.007 | 24.832 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 225 | GLN | 0 | 0.089 | 0.046 | 24.457 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 226 | GLY | 0 | -0.036 | -0.009 | 23.172 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 227 | MET | 0 | -0.104 | -0.034 | 24.218 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 228 | TYR | 0 | -0.023 | -0.062 | 25.775 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 229 | GLY | 0 | 0.016 | 0.002 | 27.594 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 230 | GLY | 0 | 0.031 | 0.006 | 29.994 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 231 | THR | 0 | -0.058 | -0.015 | 32.266 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 232 | TYR | 0 | -0.017 | -0.018 | 33.718 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 233 | LEU | 0 | 0.048 | 0.041 | 36.475 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 234 | VAL | 0 | -0.016 | 0.001 | 37.729 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 235 | GLU | -1 | -0.825 | -0.904 | 40.159 | -6.390 | -6.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 236 | LYS | 1 | 0.818 | 0.864 | 42.398 | 6.362 | 6.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 237 | PRO | 0 | 0.012 | 0.004 | 44.135 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 238 | ASN | 0 | -0.038 | -0.015 | 46.598 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 239 | LEU | 0 | 0.096 | 0.038 | 48.333 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 240 | SER | 0 | -0.096 | -0.049 | 51.683 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 241 | SER | 0 | -0.002 | -0.004 | 49.831 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 242 | LYS | 1 | 0.919 | 1.010 | 49.871 | 5.501 | 5.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 243 | ARG | 1 | 1.113 | 1.060 | 48.560 | 5.397 | 5.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 244 | SER | 0 | 0.387 | 0.486 | 46.365 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 245 | DGL | 0 | -1.146 | -1.238 | 49.064 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 246 | LEU | -1 | -0.252 | -0.325 | 54.676 | -5.376 | -5.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 247 | SER | 0 | -0.065 | -0.017 | 53.845 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 248 | GLN | 0 | 0.021 | -0.008 | 52.343 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 249 | LEU | 0 | -0.003 | 0.027 | 47.418 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 250 | SER | 0 | -0.042 | -0.032 | 47.264 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 251 | MET | 0 | 0.073 | 0.052 | 41.805 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 252 | TYR | 0 | -0.039 | -0.011 | 43.200 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 253 | ARG | 1 | 0.921 | 0.968 | 38.346 | 7.107 | 7.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 254 | VAL | 0 | -0.059 | -0.031 | 37.098 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 255 | PHE | 0 | 0.011 | -0.004 | 37.046 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 256 | GLU | -1 | -0.715 | -0.796 | 31.566 | -8.535 | -8.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 257 | VAL | 0 | 0.010 | 0.005 | 31.945 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 258 | GLY | 0 | 0.024 | 0.009 | 30.603 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 259 | VAL | 0 | -0.073 | -0.036 | 26.181 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 260 | ILE | 0 | -0.005 | 0.020 | 20.750 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 261 | ARG | 1 | 0.914 | 0.940 | 23.605 | 9.340 | 9.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 262 | ASN | 0 | 0.077 | 0.020 | 19.921 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 263 | PRO | 0 | -0.071 | -0.027 | 22.114 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 264 | GLY | 0 | 0.032 | 0.025 | 21.067 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 265 | LEU | 0 | -0.009 | -0.017 | 21.140 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 266 | GLY | 0 | 0.002 | 0.010 | 16.930 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 267 | ALA | 0 | 0.007 | -0.014 | 16.166 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 268 | PRO | 0 | -0.020 | 0.010 | 16.716 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 269 | VAL | 0 | 0.002 | -0.001 | 19.684 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 270 | PHE | 0 | -0.006 | 0.017 | 21.714 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 271 | HIS | 0 | 0.019 | 0.001 | 25.766 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 272 | MET | 0 | 0.010 | 0.010 | 29.085 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 273 | THR | 0 | -0.129 | -0.102 | 31.787 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 274 | ASN | 0 | -0.050 | -0.028 | 34.435 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 275 | TYR | 0 | -0.026 | -0.031 | 36.081 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 276 | LEU | 0 | 0.006 | 0.031 | 38.321 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 277 | GLU | -1 | -0.812 | -0.883 | 40.455 | -6.767 | -6.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 278 | GLN | 0 | 0.040 | -0.013 | 42.754 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 279 | PRO | 0 | -0.025 | 0.026 | 45.256 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 280 | VAL | 0 | -0.010 | 0.009 | 44.322 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 281 | SER | 0 | -0.016 | -0.023 | 47.671 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 282 | ASN | 0 | -0.012 | -0.022 | 47.463 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 283 | ASP | -1 | -0.882 | -0.960 | 42.625 | -6.581 | -6.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 284 | LEU | 0 | 0.009 | 0.006 | 42.822 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 285 | SER | 0 | -0.028 | 0.011 | 43.815 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 286 | ASN | 0 | 0.037 | 0.013 | 37.531 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 287 | CYS | 0 | -0.100 | -0.072 | 37.820 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 288 | MET | 0 | 0.024 | 0.042 | 36.093 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 289 | VAL | 0 | 0.001 | -0.011 | 32.250 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 290 | ALA | 0 | 0.028 | 0.035 | 32.701 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 291 | LEU | 0 | 0.017 | 0.019 | 28.165 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 292 | GLY | 0 | 0.022 | 0.003 | 30.893 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 293 | GLU | -1 | -0.797 | -0.889 | 31.857 | -8.484 | -8.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 294 | LEU | 0 | -0.038 | -0.021 | 32.378 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 295 | LYS | 1 | 0.902 | 0.947 | 33.890 | 8.269 | 8.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 296 | LEU | 0 | 0.019 | 0.005 | 33.689 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 297 | ALA | 0 | -0.033 | -0.006 | 35.233 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 298 | ALA | 0 | 0.015 | -0.003 | 36.733 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 299 | LEU | 0 | 0.030 | 0.023 | 38.638 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 301 | HIS | 0 | 0.032 | -0.015 | 42.476 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 302 | GLY | 0 | -0.022 | 0.001 | 44.015 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 303 | GLU | -1 | -0.853 | -0.917 | 45.540 | -6.441 | -6.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 304 | ASP | -1 | -0.858 | -0.936 | 41.107 | -7.261 | -7.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 305 | SER | 0 | -0.107 | -0.061 | 44.144 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 306 | ILE | 0 | 0.002 | 0.013 | 45.482 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 307 | THR | 0 | -0.009 | -0.017 | 48.268 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 308 | ILE | 0 | -0.015 | 0.009 | 48.352 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 309 | PRO | 0 | -0.039 | -0.012 | 52.300 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 310 | TYR | 0 | 0.057 | 0.022 | 56.052 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 311 | GLN | 0 | 0.002 | -0.004 | 58.943 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 312 | GLY | 0 | -0.012 | 0.005 | 62.084 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 313 | SER | 0 | 0.038 | -0.002 | 59.383 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 314 | GLY | 0 | -0.046 | -0.011 | 61.311 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 315 | LYS | 1 | 0.883 | 0.927 | 58.182 | 5.020 | 5.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 316 | GLY | 0 | 0.047 | 0.044 | 54.914 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 317 | VAL | 0 | 0.014 | 0.013 | 50.491 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 318 | SER | 0 | -0.022 | -0.022 | 50.025 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 319 | PHE | 0 | 0.018 | 0.024 | 43.465 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 320 | GLN | 0 | -0.019 | -0.008 | 45.109 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 321 | LEU | 0 | -0.037 | -0.016 | 41.548 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 322 | VAL | 0 | -0.001 | 0.002 | 40.782 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 323 | LYS | 1 | 0.931 | 0.977 | 40.010 | 6.898 | 6.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 324 | LEU | 0 | 0.014 | -0.002 | 37.496 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 325 | GLY | 0 | 0.019 | 0.029 | 37.211 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 326 | VAL | 0 | -0.031 | -0.015 | 31.245 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 327 | TRP | 0 | -0.019 | 0.002 | 32.095 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 328 | LYS | 1 | 1.026 | 1.030 | 37.170 | 6.773 | 6.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 329 | SER | 0 | -0.035 | -0.025 | 40.428 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 330 | PRO | 0 | -0.014 | -0.011 | 43.263 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 331 | THR | 0 | -0.010 | -0.001 | 42.515 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 332 | ASP | -1 | -0.819 | -0.905 | 41.315 | -7.244 | -7.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 333 | MET | 0 | -0.037 | -0.010 | 43.780 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 334 | GLN | 0 | 0.003 | -0.022 | 44.654 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 335 | SER | 0 | -0.025 | -0.009 | 46.738 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 336 | TRP | 0 | 0.057 | 0.038 | 47.723 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 337 | VAL | 0 | -0.003 | 0.004 | 45.894 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 338 | PRO | 0 | 0.052 | 0.008 | 48.986 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 339 | LEU | 0 | 0.016 | 0.009 | 46.145 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 340 | SER | 0 | -0.073 | -0.030 | 48.719 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 341 | THR | 0 | 0.007 | 0.007 | 50.245 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 342 | ASP | -1 | -0.967 | -0.988 | 51.237 | -6.121 | -6.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 343 | ASP | -1 | -0.738 | -0.890 | 50.618 | -6.269 | -6.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 344 | PRO | 0 | -0.065 | -0.006 | 52.788 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 345 | VAL | 0 | -0.091 | -0.038 | 50.162 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 346 | ILE | 0 | -0.057 | -0.039 | 47.124 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 347 | ASP | -1 | -0.847 | -0.927 | 49.786 | -6.042 | -6.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 348 | ARG | 1 | 0.862 | 0.933 | 47.701 | 6.332 | 6.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 349 | LEU | 0 | -0.015 | -0.003 | 43.692 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 350 | TYR | 0 | 0.009 | -0.010 | 42.227 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 351 | LEU | 0 | 0.019 | -0.006 | 39.727 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 352 | SER | 0 | 0.084 | 0.065 | 35.883 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 353 | SER | 0 | 0.023 | 0.026 | 31.780 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 354 | HIS | 0 | -0.048 | -0.048 | 33.259 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 355 | ARG | 1 | 0.893 | 0.968 | 26.170 | 10.347 | 10.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 356 | GLY | 0 | 0.031 | 0.002 | 31.170 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 357 | VAL | 0 | -0.067 | -0.032 | 29.915 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 358 | ILE | 0 | -0.042 | -0.028 | 32.426 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 359 | ALA | 0 | -0.088 | -0.048 | 33.542 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 360 | ASP | -1 | -0.950 | -0.992 | 35.223 | -7.684 | -7.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 361 | ASN | 0 | -0.044 | -0.030 | 38.392 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 362 | GLN | 0 | 0.058 | 0.027 | 38.602 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 363 | ALA | 0 | -0.022 | -0.005 | 37.051 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 364 | LYS | 1 | 0.888 | 0.952 | 35.756 | 8.411 | 8.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 365 | TRP | 0 | 0.020 | -0.006 | 34.950 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 366 | ALA | 0 | 0.002 | 0.000 | 34.676 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 367 | VAL | 0 | 0.033 | 0.021 | 35.864 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 368 | PRO | 0 | -0.004 | -0.012 | 37.379 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 369 | THR | 0 | -0.002 | -0.005 | 40.239 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 370 | THR | 0 | -0.004 | 0.014 | 43.800 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 371 | ARG | 1 | 0.901 | 0.950 | 45.357 | 6.838 | 6.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 372 | THR | 0 | 0.056 | 0.043 | 48.792 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 373 | ASP | -1 | -0.842 | -0.923 | 49.403 | -6.459 | -6.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 374 | ASP | -1 | -0.674 | -0.826 | 47.107 | -6.542 | -6.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 375 | LYS | 1 | 0.972 | 0.978 | 48.245 | 5.944 | 5.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 376 | LEU | 0 | -0.100 | -0.064 | 49.909 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 377 | ARG | 1 | 0.878 | 0.944 | 45.923 | 6.839 | 6.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 378 | MET | 0 | -0.023 | 0.003 | 40.697 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 379 | GLU | -1 | -0.843 | -0.937 | 45.202 | -6.503 | -6.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 380 | THR | 0 | -0.011 | -0.001 | 46.039 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 381 | CYS | 0 | 0.001 | 0.024 | 37.916 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 382 | PHE | 0 | 0.002 | -0.022 | 42.098 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 383 | GLN | 0 | 0.017 | 0.020 | 42.626 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 384 | GLN | 0 | -0.006 | -0.010 | 42.298 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 385 | ALA | 0 | 0.054 | 0.035 | 38.235 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 386 | CYS | 0 | -0.203 | -0.094 | 39.207 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 387 | LYS | 1 | 0.958 | 0.975 | 41.648 | 6.711 | 6.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 388 | GLY | 0 | -0.036 | -0.007 | 39.313 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 389 | LYS | 1 | 0.865 | 0.930 | 30.795 | 9.618 | 9.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 390 | ILE | 0 | -0.069 | -0.014 | 35.178 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 391 | GLN | 0 | 0.042 | 0.021 | 37.445 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 392 | ALA | 0 | 0.078 | 0.012 | 38.869 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 393 | LEU | 0 | -0.088 | -0.024 | 35.323 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 395 | GLU | -1 | -0.844 | -0.928 | 42.474 | -6.903 | -6.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 396 | ASN | 0 | -0.059 | -0.017 | 43.789 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 397 | PRO | 0 | 0.012 | -0.005 | 42.428 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 398 | GLU | -1 | -0.891 | -0.942 | 38.327 | -7.738 | -7.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 399 | TRP | 0 | -0.033 | -0.012 | 39.683 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 400 | ALA | 0 | 0.011 | -0.002 | 42.199 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 401 | PRO | 0 | 0.011 | 0.013 | 43.405 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 402 | LEU | 0 | 0.051 | 0.021 | 40.814 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 403 | LYS | 1 | 0.893 | 0.958 | 44.822 | 6.770 | 6.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 404 | ASP | -1 | -0.948 | -0.970 | 47.966 | -5.958 | -5.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 405 | ASN | 0 | -0.062 | -0.021 | 49.014 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 406 | ARG | 1 | 0.801 | 0.885 | 48.042 | 6.332 | 6.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 407 | ILE | 0 | -0.034 | -0.003 | 43.391 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 408 | PRO | 0 | -0.041 | -0.041 | 41.293 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 409 | SER | 0 | -0.020 | -0.028 | 41.612 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 410 | TYR | 0 | 0.003 | 0.000 | 34.816 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 411 | GLY | 0 | -0.007 | 0.002 | 39.648 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 412 | VAL | 0 | -0.035 | -0.036 | 38.435 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 413 | LEU | 0 | 0.029 | 0.027 | 40.081 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 414 | SER | 0 | -0.041 | -0.027 | 40.007 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 415 | VAL | 0 | 0.014 | 0.011 | 41.417 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 416 | ASP | -1 | -0.877 | -0.930 | 41.934 | -7.224 | -7.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 417 | LEU | 0 | -0.053 | -0.030 | 39.344 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 418 | SER | 0 | 0.019 | 0.004 | 43.808 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 419 | LEU | 0 | -0.084 | -0.045 | 45.286 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 420 | THR | 0 | 0.014 | 0.016 | 48.569 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 421 | VAL | 0 | -0.004 | 0.002 | 48.222 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 422 | GLU | -1 | -0.954 | -0.977 | 51.051 | -5.653 | -5.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 423 | LEU | 0 | -0.054 | -0.032 | 46.564 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 424 | LYS | 1 | 0.978 | 0.989 | 48.024 | 6.106 | 6.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 425 | ILE | 0 | -0.002 | 0.000 | 43.561 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 426 | LYS | 1 | 0.959 | 0.955 | 45.595 | 6.719 | 6.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 427 | ILE | 0 | 0.014 | 0.015 | 43.885 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 428 | ALA | 0 | 0.047 | 0.037 | 43.120 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 429 | SER | 0 | 0.014 | 0.007 | 42.890 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 430 | GLY | 0 | 0.010 | -0.024 | 41.936 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 431 | PHE | 0 | 0.026 | 0.007 | 41.174 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 432 | GLY | 0 | 0.048 | 0.010 | 37.318 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 433 | PRO | 0 | -0.087 | -0.034 | 33.056 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 434 | LEU | 0 | 0.051 | 0.026 | 35.875 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 435 | ILE | 0 | 0.014 | 0.026 | 36.311 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 436 | THR | 0 | 0.026 | -0.015 | 36.313 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 437 | HIS | 0 | -0.005 | 0.001 | 32.003 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 438 | GLY | 0 | 0.048 | 0.032 | 36.217 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 439 | SER | 0 | -0.026 | -0.031 | 32.140 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 440 | GLY | 0 | -0.016 | -0.016 | 32.572 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 441 | MET | 0 | -0.090 | -0.035 | 32.182 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 442 | ASP | -1 | -0.838 | -0.905 | 28.350 | -9.967 | -9.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 443 | LEU | 0 | -0.011 | 0.000 | 30.116 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 444 | TYR | 0 | 0.001 | 0.002 | 25.122 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 445 | LYS | 1 | 0.980 | 0.980 | 27.046 | 10.873 | 10.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 446 | SER | 0 | -0.035 | -0.024 | 25.881 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 447 | ASN | 0 | -0.040 | -0.039 | 21.613 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 448 | HIS | 0 | 0.008 | 0.016 | 25.868 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 449 | ASN | 0 | 0.001 | -0.012 | 29.019 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 450 | ASN | 0 | -0.024 | -0.015 | 32.131 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 451 | VAL | 0 | -0.002 | 0.009 | 30.156 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 452 | TYR | 0 | -0.019 | 0.006 | 30.400 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 453 | TRP | 0 | 0.017 | 0.019 | 23.832 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 454 | LEU | 0 | -0.003 | -0.007 | 28.564 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 455 | THR | 0 | -0.018 | -0.029 | 25.731 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 456 | ILE | 0 | -0.002 | -0.001 | 28.836 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 457 | PRO | 0 | 0.021 | 0.025 | 27.492 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 458 | PRO | 0 | 0.036 | 0.012 | 24.843 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 459 | MET | 0 | -0.027 | 0.024 | 28.046 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 460 | LYS | 1 | 0.949 | 0.958 | 29.436 | 8.388 | 8.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 461 | ASN | 0 | -0.053 | -0.035 | 27.708 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 462 | LEU | 0 | 0.000 | -0.009 | 28.724 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 463 | ALA | 0 | 0.040 | 0.008 | 29.206 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 464 | LEU | 0 | -0.021 | 0.006 | 22.345 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 465 | GLY | 0 | 0.007 | -0.003 | 25.885 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 466 | VAL | 0 | -0.046 | -0.025 | 27.127 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 467 | ILE | 0 | -0.003 | -0.004 | 22.666 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 468 | ASN | 0 | 0.074 | 0.023 | 26.952 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 469 | THR | 0 | -0.030 | -0.020 | 28.298 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 470 | LEU | 0 | -0.004 | 0.003 | 30.724 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 471 | GLU | -1 | -0.873 | -0.946 | 33.545 | -9.585 | -9.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 472 | TRP | 0 | 0.019 | -0.001 | 35.888 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 473 | ILE | 0 | 0.004 | 0.025 | 38.163 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 474 | PRO | 0 | -0.037 | -0.025 | 38.677 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 475 | ARG | 1 | 0.930 | 0.981 | 41.211 | 7.841 | 7.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 476 | PHE | 0 | 0.025 | 0.030 | 39.622 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 477 | LYS | 0 | -0.094 | -0.051 | 36.838 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 478 | VAL | 0 | 0.083 | 0.061 | 34.276 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 479 | SER | 0 | -0.017 | -0.007 | 32.446 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 480 | PRO | 0 | -0.019 | -0.003 | 30.486 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 481 | TYR | 0 | -0.015 | -0.018 | 22.302 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 482 | LEU | 0 | 0.022 | 0.009 | 21.681 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 483 | PHE | 0 | 0.005 | 0.005 | 21.013 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 484 | THR | 0 | -0.009 | 0.035 | 26.119 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 485 | VAL | 0 | -0.026 | -0.005 | 28.459 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 486 | PRO | 0 | 0.050 | 0.003 | 30.342 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 487 | ILE | 0 | -0.041 | -0.008 | 33.555 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 488 | LYS | 1 | 0.911 | 0.950 | 36.544 | 8.044 | 8.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 489 | GLU | -1 | -0.980 | -0.994 | 37.990 | -7.297 | -7.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 490 | ALA | 0 | 0.067 | 0.026 | 40.797 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 491 | GLY | 0 | 0.018 | 0.006 | 42.046 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 492 | GLY | 0 | -0.042 | 0.014 | 38.214 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 493 | ASP | -1 | -0.958 | -0.998 | 37.033 | -8.013 | -8.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 495 | HIS | 0 | 0.049 | 0.014 | 33.544 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 496 | ALA | 0 | 0.021 | 0.003 | 33.980 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 497 | PRO | 0 | 0.033 | 0.028 | 31.391 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 498 | THR | 0 | -0.069 | -0.078 | 26.709 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 499 | TYR | 0 | 0.008 | -0.002 | 29.516 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 500 | LEU | 0 | -0.051 | -0.030 | 26.856 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 501 | PRO | 0 | 0.094 | 0.052 | 29.852 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 502 | ALA | 0 | -0.074 | -0.044 | 29.554 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 503 | GLU | -1 | -0.923 | -0.955 | 25.070 | -11.153 | -11.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 504 | VAL | 0 | 0.022 | 0.027 | 28.340 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 505 | ASP | -1 | -0.809 | -0.918 | 24.346 | -10.771 | -10.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 506 | GLY | 0 | 0.014 | 0.018 | 27.508 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 507 | SER | 0 | -0.110 | -0.103 | 24.906 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 508 | VAL | 0 | 0.032 | 0.034 | 23.652 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 509 | LYS | 1 | 0.891 | 0.953 | 26.218 | 9.137 | 9.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 510 | LEU | 0 | 0.037 | 0.005 | 27.315 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 511 | SER | 0 | 0.012 | 0.020 | 24.515 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 512 | SER | 0 | -0.032 | -0.013 | 23.241 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 513 | ASN | 0 | 0.031 | 0.031 | 24.774 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 514 | LEU | 0 | 0.034 | 0.010 | 22.593 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 515 | VAL | 0 | 0.002 | 0.005 | 20.041 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 516 | ILE | 0 | -0.007 | -0.010 | 21.017 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 517 | LEU | 0 | -0.059 | -0.029 | 15.087 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 518 | PRO | 0 | -0.006 | -0.017 | 19.079 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 519 | GLY | 0 | 0.038 | 0.025 | 18.313 | -0.898 | -0.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 520 | GLN | 0 | -0.018 | -0.003 | 17.138 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 521 | ASP | -1 | -0.888 | -0.947 | 15.008 | -19.350 | -19.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 522 | LEU | 0 | -0.029 | -0.002 | 17.695 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 523 | GLN | 0 | 0.001 | -0.003 | 14.660 | -1.508 | -1.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 524 | TYR | 0 | 0.010 | 0.001 | 17.469 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 525 | VAL | 0 | -0.006 | -0.007 | 16.175 | -0.892 | -0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 526 | LEU | 0 | 0.030 | 0.011 | 18.143 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 527 | ALA | 0 | -0.001 | -0.001 | 19.052 | -0.616 | -0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 528 | THR | 0 | 0.027 | 0.010 | 20.689 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 529 | TYR | 0 | -0.003 | 0.002 | 22.063 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 530 | ASP | -1 | -0.795 | -0.893 | 21.611 | -11.286 | -11.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 531 | THR | 0 | -0.033 | -0.033 | 23.753 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 532 | SER | 0 | -0.098 | -0.051 | 22.184 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 533 | ARG | 1 | 0.747 | 0.871 | 16.362 | 12.866 | 12.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 534 | VAL | 0 | 0.042 | 0.019 | 22.801 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 535 | GLU | -1 | -0.871 | -0.932 | 22.753 | -10.181 | -10.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 536 | HIS | 0 | 0.022 | 0.019 | 23.340 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 537 | ALA | 0 | 0.020 | 0.007 | 19.675 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 538 | VAL | 0 | 0.028 | 0.027 | 19.815 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 539 | VAL | 0 | -0.044 | -0.030 | 16.065 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 540 | TYR | 0 | 0.022 | 0.007 | 15.011 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 541 | TYR | 0 | 0.004 | 0.000 | 14.903 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 542 | VAL | 0 | -0.023 | -0.016 | 12.047 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 543 | TYR | 0 | 0.005 | 0.000 | 13.283 | -1.219 | -1.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 544 | SER | 0 | 0.015 | -0.012 | 11.391 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 545 | PRO | 0 | 0.014 | 0.006 | 12.195 | -1.751 | -1.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 546 | SER | 0 | 0.048 | 0.052 | 10.526 | -1.325 | -1.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 547 | ARG | 1 | 0.859 | 0.929 | 7.219 | 27.154 | 27.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 548 | SER | 0 | 0.069 | 0.023 | 7.330 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 549 | PHE | 0 | -0.042 | 0.011 | 7.458 | 1.381 | 1.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 550 | SER | 0 | 0.012 | -0.029 | 8.434 | 2.146 | 2.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 551 | TYR | 0 | -0.065 | -0.022 | 8.647 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 552 | PHE | 0 | 0.055 | 0.019 | 10.750 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 553 | TYR | 0 | -0.066 | -0.038 | 10.254 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 554 | PRO | 0 | -0.020 | 0.000 | 12.982 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 555 | PHE | 0 | 0.017 | 0.017 | 15.973 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 556 | ARG | 1 | 0.821 | 0.896 | 17.676 | 12.229 | 12.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 557 | LEU | 0 | -0.028 | -0.008 | 20.642 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 558 | PRO | 0 | -0.029 | 0.000 | 24.103 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 559 | ILE | 0 | 0.049 | 0.018 | 26.549 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 560 | LYS | 1 | 0.939 | 0.961 | 27.953 | 8.459 | 8.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 561 | GLY | 0 | 0.090 | 0.044 | 30.261 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 562 | VAL | 0 | -0.108 | -0.066 | 31.636 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 563 | PRO | 0 | -0.048 | -0.007 | 29.112 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 564 | ILE | 0 | 0.038 | 0.006 | 31.306 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 565 | GLU | -1 | -0.926 | -0.960 | 30.887 | -8.530 | -8.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 566 | LEU | 0 | -0.004 | -0.001 | 23.826 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 567 | GLN | 0 | -0.005 | -0.001 | 26.706 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 568 | VAL | 0 | -0.008 | -0.015 | 20.326 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 569 | GLU | -1 | -0.795 | -0.844 | 21.989 | -10.542 | -10.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 570 | CYS | 0 | -0.072 | -0.037 | 15.149 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 571 | PHE | 0 | 0.022 | 0.005 | 17.083 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 572 | THR | 0 | 0.007 | 0.016 | 12.304 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 573 | TRP | 0 | -0.030 | -0.025 | 13.644 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 574 | ASP | -1 | -0.922 | -0.964 | 13.525 | -17.817 | -17.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 575 | GLN | 0 | -0.020 | -0.009 | 8.962 | -2.931 | -2.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 576 | LYS | 1 | 0.955 | 0.987 | 7.779 | 18.346 | 18.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 577 | LEU | 0 | -0.015 | -0.006 | 9.928 | 1.091 | 1.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 578 | TRP | 0 | 0.023 | 0.004 | 12.316 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 580 | ARG | 1 | 0.982 | 1.017 | 17.721 | 10.742 | 10.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 581 | HIS | 0 | -0.029 | -0.017 | 21.036 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 582 | PHE | 0 | 0.019 | -0.002 | 23.165 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 583 | CYS | 0 | -0.056 | -0.036 | 26.580 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 584 | VAL | 0 | 0.063 | 0.076 | 28.509 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 585 | LEU | 0 | -0.053 | -0.038 | 29.282 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 586 | ALA | 0 | 0.083 | 0.028 | 32.983 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 587 | ASP | -1 | -0.893 | -0.938 | 34.584 | -7.843 | -7.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 588 | SER | 0 | -0.100 | -0.039 | 35.261 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 589 | GLU | -1 | -0.938 | -0.981 | 36.902 | -6.957 | -6.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 590 | SER | 0 | 0.005 | -0.001 | 39.292 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 591 | GLY | 0 | -0.052 | -0.019 | 39.828 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 592 | GLY | 0 | 0.058 | 0.026 | 37.899 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 593 | HIS | 0 | 0.019 | 0.001 | 36.400 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 594 | ILE | 0 | 0.013 | 0.021 | 33.403 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 595 | THR | 0 | 0.017 | -0.014 | 29.917 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 596 | HIS | 0 | -0.022 | 0.005 | 23.540 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 597 | SER | 0 | -0.001 | -0.014 | 25.629 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 598 | GLY | 0 | -0.015 | -0.008 | 22.161 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 599 | MET | 0 | -0.048 | -0.011 | 18.378 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 600 | VAL | 0 | -0.036 | -0.028 | 13.488 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 601 | GLY | 0 | 0.036 | 0.037 | 12.798 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 602 | MET | 0 | -0.041 | -0.035 | 9.471 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 603 | GLY | 0 | 0.017 | -0.004 | 6.262 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 32 | CYS | 1 | 0.759 | 0.888 | 6.232 | 34.825 | 34.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 33 | PRO | 0 | 0.099 | 0.062 | 8.068 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 34 | LYS | 1 | 0.972 | 0.989 | 10.627 | 19.720 | 19.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 35 | ILE | 0 | -0.033 | -0.003 | 13.669 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 36 | VAL | 0 | 0.005 | -0.004 | 16.659 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 37 | GLN | 0 | -0.011 | -0.039 | 20.079 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 38 | GLN | 0 | 0.067 | 0.045 | 23.250 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 39 | LEU | 0 | -0.002 | 0.034 | 26.807 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 40 | GLY | 0 | 0.018 | 0.015 | 27.966 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 41 | SER | 0 | -0.046 | -0.045 | 27.414 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | B | 42 | ASP | -1 | -0.824 | -0.872 | 27.987 | -9.812 | -9.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | B | 43 | VAL | 0 | -0.043 | -0.006 | 22.405 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | B | 44 | LEU | 0 | 0.038 | 0.007 | 22.378 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | B | 45 | LEU | 0 | -0.002 | -0.024 | 17.357 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | B | 46 | PRO | 0 | -0.038 | -0.021 | 16.507 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | B | 47 | LEU | 0 | 0.057 | 0.023 | 14.310 | -0.827 | -0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | B | 48 | THR | 0 | -0.011 | 0.035 | 11.725 | -2.058 | -2.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | B | 49 | HIS | 0 | -0.010 | -0.020 | 11.299 | 0.766 | 0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | B | 50 | GLU | -1 | -0.953 | -1.000 | 12.939 | -18.160 | -18.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | B | 51 | ARG | 1 | 0.911 | 0.936 | 15.400 | 13.801 | 13.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | B | 52 | ILE | 0 | -0.014 | 0.006 | 17.677 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | B | 53 | ASN | 0 | 0.035 | 0.032 | 15.264 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | B | 54 | THR | 0 | 0.028 | -0.003 | 19.018 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | B | 55 | SER | 0 | -0.040 | -0.015 | 18.552 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | B | 56 | MET | 0 | 0.015 | 0.050 | 19.611 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | B | 57 | ASN | 0 | -0.012 | -0.005 | 18.035 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | B | 58 | LYS | 1 | 0.922 | 0.969 | 19.807 | 11.106 | 11.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | B | 59 | SER | 0 | -0.014 | -0.045 | 15.866 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | B | 60 | ILE | 0 | -0.079 | -0.033 | 17.201 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | B | 61 | HIS | 0 | 0.067 | 0.075 | 17.245 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | B | 62 | ILE | 0 | 0.043 | 0.022 | 16.233 | -0.699 | -0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | B | 63 | VAL | 0 | 0.012 | 0.006 | 16.048 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | B | 64 | VAL | 0 | -0.004 | 0.008 | 15.990 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | B | 65 | THR | 0 | -0.040 | -0.034 | 15.687 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | B | 66 | MET | 0 | -0.010 | -0.009 | 16.905 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | B | 67 | ALA | 0 | 0.004 | 0.019 | 15.835 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | B | 68 | LYS | 1 | 0.956 | 0.985 | 17.581 | 11.773 | 11.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | B | 69 | SER | 0 | 0.027 | 0.011 | 18.080 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | B | 70 | LEU | 0 | -0.022 | -0.021 | 10.710 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | B | 71 | GLU | -1 | -0.971 | -0.983 | 15.408 | -14.526 | -14.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | B | 72 | ASN | 0 | 0.032 | -0.003 | 18.205 | 0.892 | 0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | B | 73 | SER | 0 | -0.071 | -0.018 | 16.546 | 0.798 | 0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | B | 74 | VAL | 0 | 0.076 | 0.021 | 18.322 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | B | 75 | GLU | -1 | -0.859 | -0.891 | 15.261 | -17.737 | -17.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | B | 76 | ASN | 0 | 0.027 | 0.013 | 18.583 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | B | 77 | LYS | 1 | 0.938 | 0.969 | 20.495 | 10.796 | 10.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | B | 78 | ILE | 0 | 0.026 | 0.034 | 20.712 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | B | 79 | VAL | 0 | -0.008 | -0.030 | 21.838 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | B | 80 | SER | 0 | -0.023 | -0.004 | 20.996 | -0.674 | -0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | B | 81 | LEU | 0 | -0.036 | -0.025 | 21.060 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | B | 82 | ASP | -1 | -0.775 | -0.901 | 20.989 | -10.993 | -10.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | B | 83 | PRO | 0 | -0.072 | -0.024 | 20.265 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | B | 84 | SER | 0 | -0.075 | -0.042 | 23.391 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | B | 85 | GLU | -1 | -0.939 | -0.940 | 26.190 | -8.329 | -8.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | B | 86 | ALA | 0 | -0.002 | -0.007 | 28.116 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | B | 87 | GLY | 0 | -0.008 | -0.004 | 30.750 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | B | 88 | PRO | 0 | -0.019 | -0.005 | 29.704 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | B | 89 | PRO | 0 | -0.001 | 0.001 | 25.705 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | B | 90 | ARG | 1 | 0.986 | 0.985 | 27.032 | 9.332 | 9.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | B | 91 | TYR | 0 | 0.031 | 0.022 | 25.328 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | B | 92 | LEU | 0 | -0.035 | -0.009 | 25.171 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | B | 93 | LYS | 0 | -0.114 | -0.063 | 27.415 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | B | 94 | ASP | -1 | -0.886 | -0.919 | 28.347 | -9.194 | -9.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | B | 95 | ARG | 1 | 0.930 | 0.924 | 26.137 | 10.705 | 10.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | B | 96 | TYR | 0 | -0.029 | -0.017 | 22.569 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | B | 97 | ARG | 1 | 0.995 | 0.992 | 25.452 | 10.375 | 10.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | B | 98 | PHE | 0 | -0.018 | -0.018 | 18.849 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | B | 99 | TYR | 0 | -0.037 | -0.016 | 22.596 | 0.657 | 0.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | B | 100 | LEU | 0 | 0.018 | 0.013 | 20.677 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | B | 101 | GLU | -1 | -0.809 | -0.950 | 21.319 | -11.259 | -11.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | B | 102 | ASN | 0 | -0.062 | -0.044 | 20.813 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | B | 103 | LEU | 0 | -0.039 | -0.005 | 15.391 | -0.774 | -0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | B | 104 | SER | 0 | -0.015 | -0.010 | 17.532 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | B | 105 | LEU | 0 | 0.020 | 0.003 | 19.808 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | B | 106 | ALA | 0 | -0.056 | -0.034 | 21.385 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | B | 107 | ILE | 0 | -0.042 | -0.019 | 21.150 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | B | 108 | ARG | 1 | 0.951 | 0.968 | 25.333 | 9.202 | 9.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | B | 109 | GLU | -1 | -0.909 | -0.953 | 29.031 | -8.793 | -8.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | B | 110 | SER | 0 | -0.044 | -0.052 | 25.717 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | B | 111 | THR | 0 | 0.033 | 0.019 | 26.833 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | B | 112 | LYS | 1 | 0.997 | 0.991 | 25.919 | 10.524 | 10.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | B | 113 | LYS | 1 | 0.852 | 0.903 | 24.989 | 9.682 | 9.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | B | 114 | ASP | -1 | -0.713 | -0.828 | 23.019 | -11.566 | -11.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | B | 115 | GLU | -1 | -0.947 | -0.963 | 20.372 | -13.545 | -13.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | B | 116 | GLY | 0 | 0.022 | 0.010 | 17.598 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | B | 117 | TRP | 0 | -0.051 | -0.027 | 11.239 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | B | 118 | TYR | 0 | -0.001 | -0.012 | 14.089 | 0.899 | 0.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | B | 119 | PHE | 0 | -0.037 | -0.039 | 10.099 | -2.140 | -2.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | B | 120 | MET | 0 | 0.022 | 0.029 | 12.557 | 1.349 | 1.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | B | 121 | THR | 0 | -0.044 | -0.028 | 11.027 | -1.535 | -1.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | B | 122 | LEU | 0 | -0.002 | 0.017 | 11.289 | 0.810 | 0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | B | 123 | GLU | -1 | -0.746 | -0.861 | 11.401 | -14.561 | -14.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | B | 124 | LYS | 1 | 0.935 | 0.950 | 11.288 | 16.661 | 16.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | B | 125 | ASN | 0 | 0.031 | 0.011 | 14.540 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | B | 126 | ILE | 0 | 0.093 | 0.046 | 12.063 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | B | 127 | SER | 0 | -0.093 | -0.053 | 9.322 | -1.092 | -1.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | B | 128 | VAL | 0 | 0.083 | 0.063 | 8.549 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | B | 129 | GLN | 0 | -0.050 | -0.013 | 6.731 | -1.649 | -1.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | B | 130 | ARG | 1 | 0.880 | 0.941 | 6.744 | 21.031 | 21.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | B | 131 | PHE | 0 | 0.000 | -0.001 | 7.548 | -2.494 | -2.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | B | 133 | LEU | 0 | 0.045 | -0.007 | 9.524 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | B | 134 | HIS | 0 | 0.013 | 0.000 | 11.701 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | B | 135 | LEU | 0 | 0.082 | 0.066 | 13.981 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | B | 136 | LYS | 1 | 0.829 | 0.907 | 17.405 | 15.788 | 15.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | B | 137 | LEU | 0 | 0.030 | 0.019 | 20.019 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | B | 138 | TYR | 0 | -0.009 | 0.012 | 23.635 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | B | 139 | GLU | -1 | -0.919 | -0.981 | 26.099 | -9.658 | -9.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | B | 140 | GLN | 0 | -0.052 | -0.034 | 29.892 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | B | 141 | NME | 0 | 0.041 | 0.047 | 31.967 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |