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: 9Q1Z2
Calculation Name: 1OTS-A-Xray549
Preferred Name:
Target Type:
Ligand Name: chloride ion
Ligand 3-letter code: CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1OTS
Chain ID: A
UniProt ID: P37019
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 | 444 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7773201.196571 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7607567.680966 |
| FMO2-HF: Total energy | -165633.515605 |
| FMO2-MP2: Total energy | -166115.391008 |
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:17:ARG)
Summations of interaction energy for
fragment #1(A:17:ARG)
| 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. |
| 225.357 | 229.765 | 0.248 | -1.554 | -3.104 | -0.002 |
Interaction energy analysis for fragmet #1(A:17:ARG)
| 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 | 19 | ARG | 1 | 1.042 | 1.017 | 3.623 | 74.303 | 76.199 | 0.016 | -0.748 | -1.165 | 0.000 |
| 4 | A | 20 | GLN | 0 | 0.022 | 0.028 | 2.900 | -3.810 | -2.365 | 0.103 | -0.489 | -1.060 | -0.003 |
| 5 | A | 21 | LEU | 0 | 0.037 | 0.016 | 2.852 | 5.831 | 6.898 | 0.129 | -0.317 | -0.879 | 0.001 |
| 6 | A | 22 | ILE | 0 | 0.020 | 0.005 | 5.759 | 7.397 | 7.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 23 | ARG | 1 | 0.935 | 0.975 | 7.869 | 47.333 | 47.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 24 | GLN | 0 | 0.006 | -0.012 | 6.187 | -3.837 | -3.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 25 | LEU | 0 | -0.033 | -0.023 | 7.674 | 3.737 | 3.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 26 | LEU | 0 | -0.009 | -0.008 | 10.405 | 3.181 | 3.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 27 | GLU | -1 | -0.834 | -0.909 | 12.833 | -32.925 | -32.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 28 | ARG | 1 | 0.956 | 0.978 | 11.539 | 40.498 | 40.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 29 | ASP | -1 | -0.856 | -0.930 | 13.736 | -28.098 | -28.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 30 | LYS | 1 | 0.854 | 0.941 | 16.769 | 34.708 | 34.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 31 | THR | 0 | 0.017 | 0.037 | 18.800 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 32 | PRO | 0 | 0.023 | 0.012 | 20.516 | 1.186 | 1.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 33 | LEU | 0 | 0.055 | 0.024 | 23.572 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 34 | ALA | 0 | 0.026 | 0.010 | 26.821 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 35 | ILE | 0 | 0.018 | 0.008 | 22.767 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 36 | LEU | 0 | -0.015 | -0.008 | 23.188 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 37 | PHE | 0 | 0.018 | 0.007 | 26.854 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 38 | MET | 0 | -0.005 | -0.006 | 29.359 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 39 | ALA | 0 | 0.026 | 0.013 | 27.334 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 40 | ALA | 0 | 0.030 | 0.026 | 29.470 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 41 | VAL | 0 | 0.008 | 0.021 | 32.416 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 42 | VAL | 0 | 0.005 | 0.012 | 30.919 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 43 | GLY | 0 | 0.047 | 0.009 | 32.537 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 44 | THR | 0 | -0.040 | -0.034 | 33.587 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 45 | LEU | 0 | -0.005 | -0.012 | 36.776 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 46 | VAL | 0 | -0.028 | 0.003 | 33.798 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 47 | GLY | 0 | 0.050 | 0.023 | 36.883 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 48 | LEU | 0 | -0.033 | -0.010 | 38.359 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 49 | ALA | 0 | -0.011 | -0.001 | 39.619 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 50 | ALA | 0 | 0.015 | -0.003 | 38.691 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 51 | VAL | 0 | 0.002 | 0.011 | 40.834 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 52 | ALA | 0 | -0.006 | -0.005 | 43.752 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 53 | PHE | 0 | -0.034 | -0.010 | 42.973 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 54 | ASP | -1 | -0.805 | -0.889 | 43.815 | -13.174 | -13.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 55 | LYS | 1 | 0.870 | 0.921 | 45.641 | 13.288 | 13.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 56 | GLY | 0 | 0.025 | 0.019 | 48.435 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 57 | VAL | 0 | -0.019 | -0.020 | 46.324 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 58 | ALA | 0 | 0.007 | 0.003 | 49.445 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 59 | TRP | 0 | 0.011 | 0.010 | 51.315 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 60 | LEU | 0 | -0.001 | -0.003 | 51.445 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 61 | GLN | 0 | -0.061 | -0.026 | 49.555 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 62 | ASN | 0 | -0.007 | 0.004 | 54.587 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 63 | GLN | 0 | -0.020 | -0.012 | 57.266 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 64 | ARG | 1 | 0.855 | 0.932 | 53.772 | 11.476 | 11.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 65 | MET | 0 | 0.013 | 0.005 | 58.046 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 66 | GLY | 0 | 0.035 | 0.017 | 60.311 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 67 | ALA | 0 | -0.014 | -0.017 | 62.579 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 68 | LEU | 0 | -0.047 | -0.023 | 60.738 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 69 | VAL | 0 | -0.017 | -0.001 | 64.611 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 70 | HIS | 0 | -0.039 | -0.017 | 67.054 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 71 | THR | 0 | -0.001 | -0.005 | 67.951 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 72 | ALA | 0 | -0.005 | -0.005 | 68.396 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 73 | ASP | -1 | -0.881 | -0.927 | 69.551 | -8.563 | -8.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 74 | ASN | 0 | 0.002 | 0.001 | 72.529 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 75 | TYR | 0 | 0.073 | 0.026 | 65.669 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 76 | PRO | 0 | 0.027 | 0.001 | 68.586 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 77 | LEU | 0 | 0.012 | 0.025 | 68.633 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 78 | LEU | 0 | 0.010 | 0.026 | 64.540 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 79 | LEU | 0 | -0.006 | -0.011 | 63.739 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 80 | THR | 0 | -0.042 | -0.022 | 63.662 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 81 | VAL | 0 | 0.001 | -0.011 | 64.003 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 82 | ALA | 0 | 0.024 | 0.026 | 60.688 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 83 | PHE | 0 | -0.021 | 0.002 | 59.275 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 84 | LEU | 0 | 0.015 | -0.011 | 59.328 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 85 | CYS | 0 | -0.040 | -0.021 | 59.632 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 86 | SER | 0 | -0.016 | -0.027 | 55.206 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 87 | ALA | 0 | 0.004 | 0.012 | 55.172 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 88 | VAL | 0 | -0.020 | -0.016 | 56.296 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 89 | LEU | 0 | -0.014 | 0.003 | 53.541 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 90 | ALA | 0 | 0.057 | 0.029 | 51.622 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 91 | MET | 0 | -0.062 | -0.016 | 51.732 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 92 | PHE | 0 | -0.002 | -0.001 | 51.124 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 93 | GLY | 0 | 0.047 | 0.021 | 49.129 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 94 | TYR | 0 | -0.054 | -0.029 | 47.753 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 95 | PHE | 0 | 0.010 | -0.003 | 48.751 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 96 | LEU | 0 | 0.007 | 0.002 | 47.645 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 97 | VAL | 0 | 0.009 | 0.005 | 43.328 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 98 | ARG | 1 | 0.868 | 0.937 | 43.168 | 13.798 | 13.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 99 | LYS | 1 | 0.931 | 0.987 | 47.602 | 12.060 | 12.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 100 | TYR | 0 | -0.042 | -0.016 | 46.760 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 101 | ALA | 0 | 0.028 | 0.010 | 41.364 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 102 | PRO | 0 | 0.023 | 0.017 | 42.112 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 103 | GLU | -1 | -0.758 | -0.878 | 37.161 | -16.305 | -16.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 104 | ALA | 0 | -0.004 | 0.010 | 38.079 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 105 | GLY | 0 | 0.023 | 0.011 | 40.319 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 106 | GLY | 0 | 0.008 | 0.009 | 39.431 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 107 | SER | 0 | 0.005 | 0.013 | 34.834 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 108 | GLY | 0 | 0.037 | 0.015 | 35.600 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 109 | ILE | 0 | -0.003 | -0.002 | 30.129 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 110 | PRO | 0 | 0.001 | -0.006 | 30.444 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 111 | GLU | -1 | -0.791 | -0.856 | 30.337 | -18.556 | -18.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 112 | ILE | 0 | -0.031 | -0.015 | 28.238 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 113 | GLU | 0 | -0.044 | -0.050 | 26.229 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 114 | GLY | 0 | 0.048 | 0.007 | 25.876 | -0.832 | -0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 115 | ALA | 0 | -0.054 | -0.018 | 27.157 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 116 | LEU | 0 | -0.043 | -0.028 | 23.205 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 117 | GLU | -1 | -0.833 | -0.918 | 21.529 | -29.511 | -29.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 118 | ASP | -1 | -0.879 | -0.903 | 22.354 | -27.295 | -27.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 119 | GLN | 0 | 0.043 | 0.026 | 24.879 | 1.070 | 1.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 120 | ARG | 1 | 0.774 | 0.859 | 27.987 | 19.187 | 19.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 121 | PRO | 0 | -0.031 | -0.006 | 30.371 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 122 | VAL | 0 | 0.034 | 0.009 | 30.522 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 123 | ARG | 1 | 0.854 | 0.919 | 33.702 | 16.081 | 16.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 124 | TRP | 0 | 0.022 | 0.002 | 35.343 | 0.825 | 0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 125 | TRP | 0 | 0.031 | 0.010 | 36.733 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 126 | ARG | 1 | 0.859 | 0.928 | 40.973 | 14.605 | 14.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 127 | VAL | 0 | 0.000 | -0.015 | 37.384 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 128 | LEU | 0 | -0.015 | 0.007 | 37.680 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 129 | PRO | 0 | 0.021 | 0.014 | 41.078 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 130 | VAL | 0 | -0.012 | -0.001 | 43.411 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 131 | LYS | 1 | 0.789 | 0.906 | 38.673 | 15.947 | 15.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 132 | PHE | 0 | -0.016 | 0.003 | 42.515 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 133 | PHE | 0 | 0.032 | 0.000 | 44.264 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 134 | GLY | 0 | 0.024 | 0.014 | 46.582 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 135 | GLY | 0 | 0.009 | -0.006 | 44.545 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 136 | LEU | 0 | -0.008 | -0.003 | 45.522 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 137 | GLY | 0 | 0.006 | 0.013 | 48.413 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 138 | THR | 0 | -0.012 | -0.034 | 45.829 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 139 | LEU | 0 | -0.035 | -0.014 | 43.860 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 140 | GLY | 0 | 0.050 | 0.024 | 47.918 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 141 | GLY | 0 | 0.012 | 0.013 | 51.206 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 142 | GLY | 0 | -0.032 | -0.004 | 50.881 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 143 | MET | 0 | -0.011 | -0.008 | 48.068 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 144 | VAL | 0 | -0.052 | -0.017 | 45.236 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 145 | LEU | 0 | -0.058 | -0.035 | 42.883 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 146 | GLY | 0 | 0.021 | 0.001 | 40.712 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 147 | ARG | 1 | 0.905 | 0.928 | 40.645 | 13.655 | 13.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 148 | GLU | -1 | -0.754 | -0.856 | 35.345 | -15.705 | -15.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 149 | GLY | 0 | 0.009 | 0.010 | 36.187 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 150 | PRO | 0 | 0.000 | -0.014 | 36.924 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 151 | THR | 0 | 0.013 | -0.014 | 37.323 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 152 | VAL | 0 | 0.012 | 0.019 | 31.364 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 153 | GLN | 0 | 0.020 | 0.007 | 33.180 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 154 | ILE | 0 | -0.009 | -0.006 | 35.059 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 155 | GLY | 0 | 0.073 | 0.022 | 33.707 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 156 | GLY | 0 | 0.004 | 0.003 | 30.867 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 157 | ASN | 0 | -0.040 | -0.054 | 31.691 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 158 | ILE | 0 | 0.006 | 0.001 | 34.635 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 159 | GLY | 0 | 0.026 | 0.005 | 30.775 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 160 | ARG | 1 | 0.792 | 0.876 | 29.719 | 19.517 | 19.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 161 | MET | 0 | 0.004 | 0.004 | 32.238 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 162 | VAL | 0 | 0.021 | -0.001 | 31.756 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 163 | LEU | 0 | -0.031 | 0.004 | 27.588 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 164 | ASP | -1 | -0.795 | -0.870 | 31.729 | -18.811 | -18.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 165 | ILE | 0 | -0.040 | -0.015 | 34.624 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 166 | PHE | 0 | -0.002 | -0.011 | 33.568 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 167 | ARG | 1 | 0.896 | 0.960 | 32.739 | 17.021 | 17.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 168 | LEU | 0 | 0.009 | 0.011 | 28.531 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 169 | LYS | 1 | 0.977 | 0.981 | 25.208 | 22.319 | 22.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 170 | GLY | 0 | 0.012 | 0.002 | 22.900 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 171 | ASP | -1 | -0.829 | -0.909 | 19.799 | -28.587 | -28.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 172 | GLU | -1 | -0.863 | -0.944 | 19.270 | -30.075 | -30.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 173 | ALA | 0 | 0.008 | 0.011 | 20.810 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 174 | ARG | 1 | 0.793 | 0.866 | 22.662 | 26.648 | 26.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 175 | HIS | 0 | -0.003 | -0.030 | 20.048 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 176 | THR | 0 | 0.024 | 0.007 | 21.400 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 177 | LEU | 0 | -0.008 | 0.005 | 23.344 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 178 | LEU | 0 | -0.016 | 0.020 | 26.136 | 0.912 | 0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 179 | ALA | 0 | 0.040 | 0.017 | 23.726 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 180 | THR | 0 | 0.012 | -0.016 | 25.482 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 181 | GLY | 0 | 0.005 | -0.001 | 27.529 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 182 | ALA | 0 | -0.030 | -0.010 | 27.974 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 183 | ALA | 0 | 0.010 | -0.003 | 26.981 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 184 | ALA | 0 | 0.001 | -0.003 | 29.094 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 185 | GLY | 0 | 0.008 | 0.002 | 32.227 | 0.573 | 0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 186 | LEU | 0 | -0.034 | -0.018 | 30.059 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 187 | ALA | 0 | 0.010 | 0.009 | 31.925 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 188 | ALA | 0 | -0.018 | -0.015 | 33.783 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 189 | ALA | 0 | -0.084 | -0.031 | 36.548 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 190 | PHE | 0 | 0.005 | -0.026 | 34.641 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 191 | ASN | 0 | 0.045 | 0.035 | 37.749 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 192 | ALA | 0 | -0.001 | 0.021 | 33.539 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 193 | PRO | 0 | 0.018 | -0.004 | 31.127 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 194 | LEU | 0 | -0.016 | -0.018 | 27.491 | -0.870 | -0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 195 | ALA | 0 | 0.027 | 0.007 | 27.323 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 196 | GLY | 0 | 0.001 | 0.002 | 28.203 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 197 | ILE | 0 | -0.024 | -0.027 | 23.477 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 198 | LEU | 0 | -0.034 | -0.024 | 22.454 | -1.122 | -1.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 199 | PHE | 0 | 0.063 | 0.026 | 23.590 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 200 | ILE | 0 | -0.036 | -0.019 | 22.092 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 201 | ILE | 0 | -0.043 | -0.031 | 18.878 | -1.119 | -1.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 202 | GLU | -1 | -0.803 | -0.862 | 19.206 | -24.216 | -24.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 203 | GLU | -1 | -0.848 | -0.896 | 21.622 | -22.472 | -22.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 204 | MET | 0 | -0.042 | -0.010 | 23.870 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 205 | ARG | 1 | 0.880 | 0.946 | 14.566 | 33.447 | 33.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 206 | PRO | 0 | 0.017 | 0.010 | 18.275 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 207 | GLN | 0 | -0.005 | 0.004 | 18.097 | -1.897 | -1.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 208 | PHE | 0 | -0.027 | -0.015 | 16.770 | -1.185 | -1.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 209 | ARG | 1 | 0.808 | 0.901 | 14.229 | 28.379 | 28.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 210 | TYR | 0 | -0.010 | -0.006 | 10.803 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 211 | THR | 0 | 0.033 | 0.000 | 13.187 | 1.941 | 1.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 212 | LEU | 0 | -0.050 | 0.003 | 15.482 | -1.066 | -1.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 213 | ILE | 0 | 0.058 | 0.020 | 17.181 | 1.730 | 1.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 214 | SER | 0 | -0.034 | -0.030 | 18.124 | -0.679 | -0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 215 | ILE | 0 | 0.064 | 0.018 | 17.103 | 1.369 | 1.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 216 | LYS | 1 | 0.854 | 0.934 | 20.555 | 28.873 | 28.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 217 | ALA | 0 | 0.039 | 0.011 | 22.582 | 1.093 | 1.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 218 | VAL | 0 | 0.005 | -0.009 | 22.781 | 1.026 | 1.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 219 | PHE | 0 | 0.033 | 0.016 | 23.140 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 220 | ILE | 0 | -0.005 | 0.013 | 26.528 | 0.869 | 0.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 221 | GLY | 0 | 0.015 | 0.010 | 28.374 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 222 | VAL | 0 | -0.009 | 0.008 | 28.320 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 223 | ILE | 0 | 0.018 | 0.022 | 29.568 | 0.738 | 0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 224 | MET | 0 | -0.004 | 0.006 | 32.475 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 225 | SER | 0 | -0.029 | -0.013 | 33.473 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 226 | THR | 0 | 0.018 | -0.015 | 33.784 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 227 | ILE | 0 | -0.021 | -0.012 | 36.097 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 228 | MET | 0 | -0.035 | -0.010 | 38.475 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 229 | TYR | 0 | 0.057 | 0.020 | 39.172 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 230 | ARG | 1 | 0.913 | 0.942 | 37.311 | 16.000 | 16.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 231 | ILE | 0 | -0.030 | -0.008 | 42.191 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 232 | PHE | 0 | -0.039 | -0.035 | 44.412 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 233 | ASN | 0 | -0.047 | -0.010 | 43.394 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 234 | HIS | 1 | 0.896 | 0.956 | 45.462 | 12.620 | 12.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 235 | GLU | -1 | -0.934 | -0.974 | 46.443 | -11.904 | -11.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 236 | VAL | 0 | 0.022 | 0.024 | 46.935 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 237 | ALA | 0 | -0.009 | 0.013 | 43.463 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 238 | LEU | 0 | -0.053 | -0.030 | 40.420 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 239 | ILE | 0 | -0.036 | -0.034 | 40.687 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 240 | ASP | -1 | -0.869 | -0.923 | 43.604 | -13.074 | -13.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 241 | VAL | 0 | -0.029 | -0.029 | 43.644 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 242 | GLY | 0 | 0.021 | 0.033 | 46.019 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 243 | LYS | 1 | 0.794 | 0.909 | 40.735 | 14.071 | 14.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 244 | LEU | 0 | -0.013 | -0.001 | 43.045 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 245 | SER | 0 | -0.029 | -0.044 | 44.472 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 246 | ASP | -1 | -0.840 | -0.929 | 41.504 | -14.527 | -14.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 247 | ALA | 0 | -0.005 | -0.007 | 38.925 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 248 | PRO | 0 | 0.003 | 0.011 | 39.861 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 249 | LEU | 0 | 0.056 | 0.009 | 36.384 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 250 | ASN | 0 | -0.022 | -0.016 | 39.178 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 251 | THR | 0 | 0.058 | 0.028 | 41.313 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 252 | LEU | 0 | -0.019 | -0.010 | 34.938 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 253 | TRP | 0 | -0.011 | -0.007 | 37.252 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 254 | LEU | 0 | 0.017 | 0.021 | 38.664 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 255 | TYR | 0 | 0.047 | 0.010 | 36.739 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 256 | LEU | 0 | 0.022 | 0.026 | 32.982 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 257 | ILE | 0 | -0.007 | 0.000 | 36.081 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 258 | LEU | 0 | 0.009 | 0.020 | 38.721 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 259 | GLY | 0 | 0.044 | 0.012 | 34.708 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 260 | ILE | 0 | -0.046 | -0.023 | 35.203 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 261 | ILE | 0 | -0.005 | -0.001 | 36.509 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 262 | PHE | 0 | 0.014 | 0.007 | 35.825 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 263 | GLY | 0 | 0.004 | -0.003 | 34.031 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 264 | ILE | 0 | -0.028 | -0.017 | 34.688 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 265 | PHE | 0 | -0.005 | 0.007 | 37.496 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 266 | GLY | 0 | 0.043 | 0.018 | 35.474 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 267 | PRO | 0 | 0.010 | 0.001 | 33.530 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 268 | ILE | 0 | -0.036 | -0.005 | 35.828 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 269 | PHE | 0 | 0.027 | 0.017 | 38.109 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 270 | ASN | 0 | -0.014 | -0.025 | 32.967 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 271 | LYS | 1 | 0.942 | 0.965 | 37.137 | 15.730 | 15.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 272 | TRP | 0 | -0.008 | 0.001 | 39.338 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 273 | VAL | 0 | 0.026 | 0.011 | 37.919 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 274 | LEU | 0 | -0.018 | 0.006 | 35.047 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 275 | GLY | 0 | 0.068 | 0.030 | 39.614 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 276 | MET | 0 | -0.014 | -0.008 | 42.793 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 277 | GLN | 0 | 0.012 | 0.014 | 38.191 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 278 | ASP | -1 | -0.870 | -0.919 | 41.942 | -14.733 | -14.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 279 | LEU | 0 | -0.065 | -0.037 | 44.756 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 280 | LEU | 0 | 0.033 | -0.005 | 46.743 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 281 | HIS | 0 | -0.010 | -0.004 | 45.766 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 282 | ARG | 1 | 0.936 | 0.966 | 47.910 | 12.853 | 12.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 283 | VAL | 0 | -0.026 | 0.004 | 51.030 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 284 | HIS | 0 | 0.036 | 0.006 | 47.673 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 285 | GLY | 0 | 0.014 | 0.011 | 50.772 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 286 | GLY | 0 | 0.003 | 0.000 | 48.594 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 287 | ASN | 0 | -0.040 | -0.024 | 49.377 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 288 | ILE | 0 | 0.033 | 0.010 | 50.881 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 289 | THR | 0 | 0.031 | 0.015 | 52.422 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 290 | LYS | 1 | 0.981 | 1.002 | 54.710 | 11.240 | 11.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 291 | TRP | 0 | -0.029 | -0.015 | 44.919 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 292 | VAL | 0 | -0.022 | -0.009 | 52.123 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 293 | LEU | 0 | 0.016 | 0.009 | 53.520 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 294 | MET | 0 | -0.026 | 0.006 | 49.268 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 295 | GLY | 0 | 0.038 | -0.013 | 51.593 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 296 | GLY | 0 | 0.007 | -0.007 | 52.317 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 297 | ALA | 0 | -0.007 | -0.001 | 55.586 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 298 | ILE | 0 | -0.025 | -0.009 | 49.900 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 299 | GLY | 0 | 0.047 | 0.007 | 52.636 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 300 | GLY | 0 | 0.022 | 0.012 | 53.466 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 301 | LEU | 0 | -0.026 | -0.011 | 54.199 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 302 | CYS | 0 | -0.023 | -0.009 | 51.565 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 303 | GLY | 0 | 0.033 | 0.024 | 53.949 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 304 | LEU | 0 | -0.003 | 0.003 | 56.686 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 305 | LEU | 0 | 0.015 | -0.001 | 54.150 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 306 | GLY | 0 | -0.047 | -0.024 | 55.483 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 307 | PHE | 0 | -0.015 | -0.009 | 56.215 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 308 | VAL | 0 | -0.005 | -0.009 | 59.738 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 309 | ALA | 0 | -0.013 | 0.002 | 56.787 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 310 | PRO | 0 | 0.054 | 0.042 | 55.253 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 311 | ALA | 0 | 0.025 | 0.019 | 51.886 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 312 | THR | 0 | -0.040 | -0.037 | 50.607 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 313 | SER | 0 | -0.007 | -0.020 | 50.777 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 314 | GLY | 0 | 0.049 | 0.032 | 49.292 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 315 | GLY | 0 | 0.011 | 0.001 | 45.115 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 316 | GLY | 0 | 0.008 | -0.008 | 44.367 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 317 | PHE | 0 | 0.024 | 0.003 | 40.500 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 318 | ASN | 0 | 0.019 | 0.005 | 45.505 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 319 | LEU | 0 | -0.004 | 0.004 | 47.058 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 320 | ILE | 0 | 0.023 | 0.021 | 42.023 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 321 | PRO | 0 | 0.053 | 0.034 | 46.014 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 322 | ILE | 0 | -0.030 | 0.001 | 47.897 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 323 | ALA | 0 | -0.020 | -0.019 | 47.173 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 324 | THR | 0 | -0.033 | -0.030 | 44.394 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 325 | ALA | 0 | -0.010 | -0.005 | 46.950 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 326 | GLY | 0 | -0.006 | 0.006 | 50.083 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 327 | ASN | 0 | -0.014 | -0.009 | 51.744 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 328 | PHE | 0 | -0.047 | -0.017 | 50.432 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 329 | SER | 0 | 0.070 | 0.025 | 53.791 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 330 | MET | 0 | 0.095 | 0.039 | 50.255 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 331 | GLY | 0 | 0.015 | 0.006 | 53.363 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 332 | MET | 0 | -0.006 | 0.008 | 54.616 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 333 | LEU | 0 | 0.014 | 0.006 | 48.940 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 334 | VAL | 0 | 0.017 | 0.009 | 50.251 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 335 | PHE | 0 | -0.002 | -0.005 | 51.512 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 336 | ILE | 0 | 0.005 | -0.002 | 49.018 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 337 | PHE | 0 | 0.001 | 0.003 | 43.159 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 338 | VAL | 0 | 0.010 | -0.003 | 47.883 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 339 | ALA | 0 | 0.010 | 0.006 | 49.858 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 340 | ARG | 1 | 0.886 | 0.933 | 45.671 | 12.799 | 12.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 341 | VAL | 0 | -0.025 | 0.016 | 44.418 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 342 | ILE | 0 | -0.002 | 0.005 | 46.247 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 343 | THR | 0 | 0.023 | 0.000 | 48.576 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 344 | THR | 0 | 0.015 | -0.012 | 42.133 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 345 | LEU | 0 | -0.046 | -0.008 | 42.674 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 346 | LEU | 0 | 0.018 | 0.007 | 45.142 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 347 | CYS | 0 | -0.028 | 0.018 | 46.124 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 348 | PHE | 0 | 0.019 | -0.001 | 37.198 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 349 | SER | 0 | -0.040 | -0.039 | 42.352 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 350 | SER | 0 | -0.003 | 0.005 | 43.549 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 351 | GLY | 0 | 0.002 | -0.002 | 42.743 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 352 | ALA | 0 | 0.011 | 0.019 | 43.811 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 353 | PRO | 0 | -0.044 | -0.004 | 42.341 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 354 | GLY | 0 | 0.052 | 0.007 | 41.394 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 355 | GLY | 0 | -0.051 | -0.018 | 38.359 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 356 | ILE | 0 | 0.058 | 0.026 | 36.604 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 357 | PHE | 0 | 0.000 | -0.005 | 31.249 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 358 | ALA | 0 | 0.061 | 0.018 | 36.874 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 359 | PRO | 0 | 0.004 | 0.000 | 39.842 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 360 | MET | 0 | -0.033 | -0.007 | 34.791 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 361 | LEU | 0 | 0.030 | 0.036 | 35.929 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 362 | ALA | 0 | 0.000 | 0.013 | 39.220 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 363 | LEU | 0 | -0.037 | -0.023 | 41.312 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 364 | GLY | 0 | 0.032 | 0.004 | 39.329 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 365 | THR | 0 | 0.007 | 0.000 | 40.276 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 366 | VAL | 0 | -0.024 | 0.009 | 42.650 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 367 | LEU | 0 | -0.015 | 0.000 | 41.151 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 368 | GLY | 0 | 0.054 | 0.015 | 42.059 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 369 | THR | 0 | -0.025 | -0.028 | 42.724 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 370 | ALA | 0 | -0.025 | -0.014 | 46.263 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 371 | PHE | 0 | 0.000 | -0.005 | 42.603 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 372 | GLY | 0 | 0.036 | 0.013 | 45.580 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 373 | MET | 0 | -0.060 | -0.032 | 46.423 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 374 | VAL | 0 | 0.025 | 0.017 | 48.495 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 375 | ALA | 0 | -0.002 | -0.006 | 46.019 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 376 | VAL | 0 | -0.034 | -0.022 | 48.091 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 377 | GLU | -1 | -0.973 | -0.979 | 50.797 | -10.965 | -10.965 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 378 | LEU | 0 | -0.025 | -0.006 | 49.039 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 379 | PHE | 0 | -0.055 | -0.032 | 46.920 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 380 | PRO | 0 | 0.067 | 0.045 | 50.160 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 381 | GLN | 0 | 0.050 | 0.018 | 50.003 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 382 | TYR | 0 | -0.076 | -0.048 | 45.088 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 383 | HIS | 0 | -0.070 | -0.034 | 47.719 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 384 | LEU | 0 | -0.038 | -0.002 | 45.159 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 385 | GLU | -1 | -0.721 | -0.832 | 46.874 | -12.468 | -12.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 386 | ALA | 0 | 0.003 | 0.001 | 46.110 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 387 | GLY | 0 | 0.090 | 0.036 | 45.463 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 388 | THR | 0 | -0.012 | -0.010 | 41.885 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 389 | PHE | 0 | 0.009 | -0.009 | 40.759 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 390 | ALA | 0 | -0.016 | 0.014 | 41.121 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 391 | ILE | 0 | 0.050 | 0.012 | 37.922 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 392 | ALA | 0 | -0.025 | -0.012 | 36.723 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 393 | GLY | 0 | 0.017 | -0.018 | 36.406 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 394 | MET | 0 | -0.075 | -0.008 | 37.928 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 395 | GLY | 0 | 0.055 | 0.015 | 34.113 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 396 | ALA | 0 | -0.013 | 0.004 | 33.323 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 397 | LEU | 0 | 0.018 | 0.012 | 34.065 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 398 | LEU | 0 | -0.005 | -0.007 | 32.094 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 399 | ALA | 0 | 0.004 | 0.003 | 29.775 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 400 | ALA | 0 | -0.006 | 0.012 | 30.055 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 401 | SER | 0 | -0.003 | -0.007 | 32.472 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 402 | ILE | 0 | -0.030 | -0.023 | 28.761 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 403 | ARG | 1 | 0.775 | 0.913 | 26.887 | 19.866 | 19.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 404 | ALA | 0 | 0.013 | 0.026 | 25.669 | -0.813 | -0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 405 | PRO | 0 | 0.018 | 0.004 | 25.036 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 406 | LEU | 0 | -0.026 | -0.009 | 22.173 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 407 | THR | 0 | -0.021 | -0.051 | 25.897 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 408 | GLY | 0 | 0.002 | 0.008 | 27.809 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 409 | ILE | 0 | -0.040 | -0.018 | 28.409 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 410 | ILE | 0 | -0.003 | -0.004 | 26.041 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 411 | LEU | 0 | 0.002 | 0.003 | 30.259 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 412 | VAL | 0 | 0.009 | 0.002 | 32.858 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 413 | LEU | 0 | -0.010 | 0.025 | 31.508 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 414 | GLU | -1 | -0.784 | -0.907 | 31.840 | -18.157 | -18.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 415 | MET | 0 | -0.078 | -0.033 | 35.320 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 416 | THR | 0 | -0.040 | -0.036 | 38.048 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 417 | ASP | -1 | -0.893 | -0.923 | 37.903 | -14.942 | -14.942 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 418 | ASN | 0 | 0.001 | -0.018 | 38.188 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 419 | TYR | 0 | 0.043 | 0.011 | 30.009 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 420 | GLN | 0 | 0.005 | -0.008 | 35.218 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 421 | LEU | 0 | -0.002 | 0.008 | 37.208 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 422 | ILE | 0 | -0.011 | -0.011 | 30.171 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 423 | LEU | 0 | 0.011 | 0.003 | 31.449 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 424 | PRO | 0 | 0.007 | 0.008 | 33.055 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 425 | MET | 0 | 0.022 | 0.024 | 33.092 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 426 | ILE | 0 | 0.005 | -0.003 | 27.438 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 427 | ILE | 0 | -0.029 | -0.008 | 30.024 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 428 | THR | 0 | -0.018 | -0.023 | 32.094 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 429 | GLY | 0 | 0.033 | 0.009 | 30.748 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 430 | LEU | 0 | -0.003 | 0.003 | 24.969 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 431 | GLY | 0 | 0.031 | 0.008 | 28.742 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 432 | ALA | 0 | 0.007 | 0.005 | 31.640 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 433 | THR | 0 | -0.017 | -0.030 | 25.624 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 434 | LEU | 0 | -0.020 | -0.004 | 25.637 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 435 | LEU | 0 | 0.023 | 0.017 | 28.809 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 436 | ALA | 0 | 0.035 | 0.035 | 30.711 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 437 | GLN | 0 | -0.109 | -0.056 | 23.609 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 438 | PHE | 0 | -0.013 | -0.018 | 26.786 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 439 | THR | 0 | -0.002 | -0.006 | 31.167 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 440 | GLY | 0 | -0.026 | -0.006 | 31.415 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 441 | GLY | 0 | -0.003 | 0.006 | 32.095 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 442 | LYS | 1 | 0.911 | 0.948 | 28.800 | 19.001 | 19.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 443 | PRO | 0 | 0.092 | 0.035 | 25.543 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 444 | LEU | 0 | 0.003 | 0.016 | 28.760 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 445 | TYR | 0 | -0.008 | -0.021 | 29.203 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 446 | SER | 0 | 0.104 | 0.047 | 26.000 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 447 | ALA | 0 | -0.032 | -0.006 | 28.277 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 448 | ILE | 0 | -0.005 | -0.007 | 31.384 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 449 | LEU | 0 | 0.000 | 0.025 | 27.080 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 450 | ALA | 0 | 0.015 | 0.008 | 29.159 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 451 | ARG | 1 | 0.808 | 0.891 | 30.769 | 16.429 | 16.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 452 | THR | 0 | -0.055 | -0.037 | 33.459 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 453 | LEU | 0 | 0.008 | -0.008 | 27.996 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 454 | ALA | 0 | 0.040 | 0.027 | 32.409 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 455 | LYS | 1 | 0.911 | 0.940 | 34.301 | 15.569 | 15.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 456 | GLN | 0 | -0.007 | 0.013 | 33.393 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 457 | GLU | -1 | -0.950 | -0.967 | 31.068 | -20.139 | -20.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 458 | ALA | 0 | -0.049 | -0.039 | 35.758 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 459 | GLU | -1 | -1.057 | -1.015 | 38.632 | -14.797 | -14.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 460 | GLN | -1 | -0.962 | -0.964 | 35.897 | -15.802 | -15.802 | 0.000 | 0.000 | 0.000 | 0.000 |