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: KV913
Calculation Name: 1WCG-A-Xray547
Preferred Name:
Target Type:
Ligand Name: glycerol
Ligand 3-letter code: GOL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1WCG
Chain ID: A
UniProt ID: Q95X01
Base Structure: X-ray
Registration Date: 2025-10-05
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 462 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9900472.368606 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9714605.583841 |
| FMO2-HF: Total energy | -185866.784765 |
| FMO2-MP2: Total energy | -186416.803079 |
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:3:TYR)
Summations of interaction energy for
fragment #1(A:3:TYR)
| 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. |
| -129.054 | -121.235 | 23.876 | -14.379 | -17.317 | -0.112 |
Interaction energy analysis for fragmet #1(A:3:TYR)
| 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 | 5 | PHE | 0 | 0.060 | 0.031 | 3.844 | -0.806 | 1.303 | -0.014 | -1.057 | -1.038 | -0.002 |
| 395 | A | 397 | ASN | 0 | -0.026 | -0.025 | 4.392 | -12.985 | -12.834 | -0.001 | -0.023 | -0.127 | 0.000 |
| 396 | A | 398 | ALA | 0 | 0.023 | 0.021 | 4.360 | -4.419 | -4.204 | -0.001 | -0.026 | -0.187 | 0.000 |
| 398 | A | 400 | LEU | 0 | -0.036 | -0.021 | 2.142 | -4.216 | -3.231 | 2.997 | -1.198 | -2.783 | -0.008 |
| 399 | A | 401 | GLN | 0 | -0.064 | -0.029 | 2.191 | 1.878 | 3.715 | 1.251 | -0.841 | -2.248 | -0.001 |
| 400 | A | 402 | ALA | 0 | 0.055 | 0.023 | 3.978 | 2.833 | 2.958 | 0.007 | 0.012 | -0.145 | 0.000 |
| 402 | A | 404 | TYR | 0 | -0.086 | -0.049 | 2.678 | -0.492 | 2.776 | 1.186 | -1.269 | -3.186 | -0.008 |
| 403 | A | 405 | GLU | -1 | -0.845 | -0.893 | 1.682 | -84.468 | -85.416 | 18.452 | -9.972 | -7.531 | -0.093 |
| 404 | A | 406 | ASP | -1 | -0.849 | -0.943 | 5.060 | -21.207 | -21.130 | -0.001 | -0.005 | -0.072 | 0.000 |
| 4 | A | 6 | PRO | 0 | -0.036 | 0.003 | 6.253 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 7 | LYS | 1 | 0.966 | 0.964 | 8.506 | 18.327 | 18.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 8 | ASP | -1 | -0.893 | -0.945 | 12.041 | -19.981 | -19.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | PHE | 0 | -0.006 | 0.004 | 10.036 | 0.852 | 0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | MET | 0 | -0.048 | -0.027 | 12.152 | 0.828 | 0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | PHE | 0 | 0.065 | 0.035 | 9.342 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | GLY | 0 | 0.057 | 0.019 | 14.867 | 0.986 | 0.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | THR | 0 | -0.061 | -0.027 | 17.576 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | SER | 0 | 0.062 | 0.033 | 20.299 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | THR | 0 | -0.058 | 0.004 | 23.033 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | ALA | 0 | 0.053 | 0.012 | 26.706 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | SER | 0 | 0.018 | -0.008 | 29.943 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | TYR | 0 | -0.030 | -0.019 | 33.632 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | GLN | 0 | 0.020 | 0.008 | 29.040 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 20 | ILE | 0 | 0.042 | -0.002 | 29.648 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | GLU | -1 | -0.781 | -0.837 | 32.970 | -8.523 | -8.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | GLY | 0 | 0.064 | 0.058 | 35.961 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | GLY | 0 | 0.068 | 0.023 | 39.205 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | TRP | 0 | -0.010 | 0.008 | 42.044 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | ASN | 0 | 0.016 | 0.015 | 42.931 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | GLU | -1 | -0.806 | -0.884 | 44.154 | -7.038 | -7.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | ASP | -1 | -0.839 | -0.906 | 45.075 | -6.917 | -6.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | GLY | 0 | 0.032 | 0.021 | 47.137 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | LYS | 1 | 0.706 | 0.845 | 40.754 | 7.460 | 7.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | GLY | 0 | 0.014 | 0.016 | 45.222 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | GLU | -1 | -0.829 | -0.885 | 44.568 | -6.746 | -6.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | ASN | 0 | 0.002 | 0.003 | 39.518 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | ILE | 0 | 0.014 | -0.016 | 38.447 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 34 | TRP | 0 | 0.032 | 0.018 | 35.299 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 35 | ASP | -1 | -0.787 | -0.879 | 40.549 | -7.400 | -7.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | ARG | 1 | 0.843 | 0.900 | 43.421 | 6.610 | 6.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | LEU | 0 | -0.019 | 0.015 | 40.579 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | VAL | 0 | 0.002 | -0.011 | 40.522 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | HIS | 1 | 0.798 | 0.902 | 43.639 | 7.058 | 7.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | THR | 0 | -0.075 | -0.049 | 47.002 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | SER | 0 | -0.039 | -0.013 | 45.186 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | PRO | 0 | 0.022 | 0.021 | 44.195 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | GLU | -1 | -0.868 | -0.946 | 43.435 | -6.982 | -6.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | VAL | 0 | -0.070 | -0.032 | 40.006 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 45 | ILE | 0 | -0.088 | -0.030 | 37.828 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | LYS | 1 | 0.917 | 0.956 | 35.311 | 8.693 | 8.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | ASP | -1 | -0.751 | -0.848 | 36.971 | -8.491 | -8.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | GLY | 0 | -0.019 | 0.000 | 39.645 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | THR | 0 | -0.106 | -0.065 | 38.379 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | ASN | 0 | 0.038 | -0.003 | 40.379 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | GLY | 0 | 0.080 | 0.055 | 38.039 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | ASP | -1 | -0.924 | -0.967 | 38.911 | -7.264 | -7.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | ILE | 0 | -0.008 | -0.020 | 39.738 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | ALA | 0 | 0.069 | 0.041 | 35.168 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | CYS | 0 | -0.068 | -0.008 | 31.416 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | ASP | -1 | -0.756 | -0.859 | 34.942 | -7.976 | -7.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | SER | 0 | 0.015 | -0.012 | 32.391 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | TYR | 0 | -0.098 | -0.066 | 35.193 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | HIS | 1 | 0.739 | 0.821 | 38.180 | 7.682 | 7.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | LYS | 1 | 0.807 | 0.906 | 35.335 | 8.700 | 8.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | TYR | 0 | 0.045 | 0.028 | 32.903 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | LYS | 1 | 0.855 | 0.918 | 32.115 | 8.096 | 8.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | GLU | -1 | -0.850 | -0.917 | 31.974 | -9.514 | -9.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | ASP | -1 | -0.747 | -0.848 | 28.974 | -10.397 | -10.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | VAL | 0 | -0.013 | -0.013 | 27.699 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | ALA | 0 | 0.016 | 0.012 | 27.663 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | ILE | 0 | -0.031 | -0.013 | 25.081 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | ILE | 0 | 0.003 | 0.001 | 22.728 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | LYS | 1 | 0.854 | 0.923 | 22.899 | 11.354 | 11.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | ASP | -1 | -0.848 | -0.899 | 23.944 | -13.265 | -13.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | LEU | 0 | -0.052 | -0.034 | 19.349 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | ASN | 0 | -0.064 | -0.024 | 18.563 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | LEU | 0 | -0.024 | 0.002 | 17.426 | -0.797 | -0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | LYS | 1 | 0.921 | 0.972 | 16.598 | 17.243 | 17.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | PHE | 0 | -0.041 | -0.029 | 16.799 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | TYR | 0 | -0.004 | -0.019 | 21.042 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | ARG | 1 | 0.775 | 0.862 | 22.482 | 13.007 | 13.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 78 | PHE | 0 | 0.023 | 0.015 | 24.447 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | SER | 0 | 0.054 | 0.024 | 28.028 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | ILE | 0 | -0.033 | -0.004 | 30.923 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 81 | SER | 0 | -0.022 | -0.022 | 34.384 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 82 | TRP | 0 | 0.031 | -0.004 | 37.230 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | ALA | 0 | 0.020 | 0.006 | 39.544 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 84 | ARG | 1 | 0.800 | 0.870 | 38.570 | 8.117 | 8.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 85 | ILE | 0 | -0.029 | 0.002 | 38.646 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 86 | ALA | 0 | 0.040 | 0.007 | 42.162 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | PRO | 0 | 0.011 | 0.026 | 44.805 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | SER | 0 | 0.023 | 0.009 | 46.757 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | GLY | 0 | 0.026 | -0.009 | 43.997 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | VAL | 0 | -0.036 | -0.018 | 44.768 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | MET | 0 | -0.030 | 0.000 | 42.314 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | ASN | 0 | 0.022 | 0.009 | 46.607 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | SER | 0 | -0.068 | -0.039 | 49.142 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | LEU | 0 | 0.005 | 0.005 | 44.695 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | GLU | -1 | -0.834 | -0.902 | 45.674 | -6.411 | -6.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | PRO | 0 | -0.006 | -0.008 | 44.937 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | LYS | 1 | 0.868 | 0.923 | 44.606 | 6.327 | 6.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | GLY | 0 | 0.049 | 0.027 | 41.722 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | ILE | 0 | -0.021 | -0.017 | 40.174 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | ALA | 0 | -0.017 | -0.013 | 39.975 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | TYR | 0 | -0.054 | -0.010 | 35.409 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | TYR | 0 | 0.026 | -0.034 | 34.331 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | ASN | 0 | 0.045 | 0.030 | 35.147 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | ASN | 0 | -0.046 | -0.015 | 36.419 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | LEU | 0 | 0.001 | 0.013 | 30.545 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | ILE | 0 | -0.001 | -0.004 | 31.563 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | ASN | 0 | 0.035 | 0.016 | 31.948 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | GLU | -1 | -0.806 | -0.892 | 32.706 | -8.993 | -8.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | LEU | 0 | 0.002 | 0.008 | 26.849 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | ILE | 0 | 0.029 | 0.017 | 28.691 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | LYS | 1 | 0.796 | 0.905 | 30.101 | 8.815 | 8.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | ASN | 0 | -0.044 | -0.031 | 27.998 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | ASP | -1 | -0.906 | -0.941 | 25.492 | -11.731 | -11.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | ILE | 0 | -0.023 | 0.001 | 23.441 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | ILE | 0 | -0.023 | -0.021 | 21.505 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | PRO | 0 | -0.002 | 0.003 | 24.528 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | LEU | 0 | -0.030 | -0.021 | 21.597 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | VAL | 0 | 0.023 | 0.011 | 25.649 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | THR | 0 | -0.018 | -0.010 | 27.041 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | MET | 0 | -0.037 | -0.011 | 29.176 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | TYR | 0 | 0.047 | 0.037 | 32.046 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | HIS | 0 | 0.007 | -0.013 | 26.829 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | TRP | 0 | -0.001 | -0.024 | 28.935 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | ASP | -1 | -0.821 | -0.870 | 34.645 | -8.476 | -8.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | LEU | 0 | -0.034 | -0.001 | 37.326 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 126 | PRO | 0 | 0.035 | 0.010 | 39.940 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 127 | GLN | 0 | -0.008 | -0.029 | 43.340 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 128 | TYR | 0 | 0.031 | 0.018 | 45.843 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 129 | LEU | 0 | 0.002 | -0.005 | 43.045 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 130 | GLN | 0 | 0.027 | 0.017 | 43.027 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 131 | ASP | -1 | -0.866 | -0.919 | 45.694 | -6.348 | -6.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 132 | LEU | 0 | -0.045 | -0.012 | 47.956 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 133 | GLY | 0 | -0.003 | 0.000 | 47.057 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 134 | GLY | 0 | 0.008 | 0.000 | 43.147 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 135 | TRP | 0 | 0.002 | -0.020 | 37.849 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 136 | VAL | 0 | -0.025 | -0.003 | 40.873 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 137 | ASN | 0 | 0.001 | -0.001 | 42.957 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 138 | PRO | 0 | 0.073 | 0.026 | 43.390 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 139 | ILE | 0 | 0.027 | 0.017 | 44.021 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 140 | MET | 0 | -0.023 | 0.012 | 41.363 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 141 | SER | 0 | -0.025 | -0.018 | 40.415 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 142 | ASP | -1 | -0.839 | -0.904 | 41.212 | -7.108 | -7.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 143 | TYR | 0 | -0.002 | -0.005 | 43.585 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 144 | PHE | 0 | 0.004 | -0.001 | 33.918 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 145 | LYS | 1 | 0.885 | 0.959 | 39.188 | 7.238 | 7.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 146 | GLU | -1 | -0.771 | -0.862 | 40.694 | -7.039 | -7.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 147 | TYR | 0 | -0.025 | -0.029 | 35.941 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 148 | ALA | 0 | 0.046 | 0.015 | 36.522 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 149 | ARG | 1 | 0.809 | 0.867 | 37.876 | 6.958 | 6.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 150 | VAL | 0 | -0.007 | 0.016 | 40.654 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 151 | LEU | 0 | -0.009 | -0.004 | 34.672 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 152 | PHE | 0 | 0.036 | -0.003 | 33.089 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 153 | THR | 0 | -0.053 | -0.031 | 36.984 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 154 | TYR | 0 | -0.024 | -0.010 | 39.642 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 155 | PHE | 0 | 0.008 | 0.009 | 34.476 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 156 | GLY | 0 | 0.035 | 0.040 | 33.443 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 157 | ASP | -1 | -0.821 | -0.873 | 33.662 | -8.613 | -8.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 158 | ARG | 1 | 0.740 | 0.812 | 32.469 | 8.390 | 8.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 159 | VAL | 0 | -0.007 | -0.004 | 29.116 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 160 | LYS | 1 | 0.785 | 0.891 | 26.695 | 9.669 | 9.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 161 | TRP | 0 | 0.003 | -0.003 | 19.628 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 162 | TRP | 0 | 0.040 | 0.011 | 25.918 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 163 | ILE | 0 | -0.031 | -0.013 | 23.472 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 164 | THR | 0 | -0.010 | -0.031 | 27.558 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 165 | PHE | 0 | 0.042 | -0.002 | 29.862 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 166 | ASN | 0 | 0.084 | 0.052 | 25.836 | -0.817 | -0.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 167 | GLU | -1 | -0.807 | -0.858 | 24.445 | -11.882 | -11.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 168 | PRO | 0 | 0.018 | 0.023 | 27.622 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 169 | ILE | 0 | 0.038 | 0.012 | 27.429 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 170 | ALA | 0 | 0.007 | 0.006 | 29.381 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 171 | VAL | 0 | 0.014 | 0.010 | 31.276 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 172 | CYS | 0 | -0.083 | -0.026 | 33.836 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 173 | LYS | 1 | 0.895 | 0.953 | 29.208 | 10.520 | 10.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 174 | GLY | 0 | 0.019 | 0.030 | 35.233 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 175 | TYR | 0 | -0.047 | -0.049 | 37.589 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 176 | SER | 0 | -0.031 | -0.020 | 36.695 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 177 | ILE | 0 | -0.051 | -0.029 | 34.259 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 178 | LYS | 1 | 0.845 | 0.932 | 38.621 | 7.188 | 7.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 179 | ALA | 0 | 0.010 | 0.016 | 34.146 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 180 | TYR | 0 | 0.027 | 0.016 | 29.807 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 181 | ALA | 0 | 0.047 | 0.025 | 36.471 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 182 | PRO | 0 | -0.044 | -0.023 | 38.071 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 183 | ASN | 0 | 0.057 | 0.029 | 40.349 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 184 | LEU | 0 | -0.036 | 0.001 | 41.736 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 185 | ASN | 0 | 0.040 | 0.006 | 41.663 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 186 | LEU | 0 | 0.013 | 0.004 | 42.798 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 187 | LYS | 1 | 0.927 | 0.967 | 40.999 | 7.299 | 7.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 188 | THR | 0 | 0.061 | 0.023 | 37.789 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 189 | THR | 0 | 0.019 | 0.007 | 39.874 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 190 | GLY | 0 | 0.010 | 0.000 | 41.715 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 191 | HIS | 0 | 0.001 | 0.015 | 33.092 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 192 | TYR | 0 | 0.017 | -0.038 | 35.068 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 193 | LEU | 0 | -0.017 | 0.004 | 38.154 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 194 | ALA | 0 | 0.027 | 0.017 | 37.587 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 195 | GLY | 0 | 0.043 | 0.018 | 34.759 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 196 | HIS | 0 | 0.011 | 0.031 | 35.474 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 197 | THR | 0 | -0.021 | -0.012 | 37.889 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 198 | GLN | 0 | -0.029 | -0.026 | 33.645 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 199 | LEU | 0 | 0.003 | 0.012 | 31.505 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 200 | ILE | 0 | 0.006 | 0.003 | 35.042 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 201 | ALA | 0 | -0.009 | -0.003 | 36.742 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 202 | HIS | 0 | 0.015 | 0.036 | 29.450 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 203 | GLY | 0 | 0.021 | 0.009 | 34.220 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 204 | LYS | 1 | 0.799 | 0.872 | 35.702 | 7.299 | 7.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 205 | ALA | 0 | 0.001 | 0.009 | 35.022 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 206 | TYR | 0 | -0.010 | -0.026 | 28.879 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 207 | ARG | 1 | 0.753 | 0.856 | 33.565 | 8.908 | 8.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 208 | LEU | 0 | 0.000 | 0.014 | 36.898 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 209 | TYR | 0 | 0.010 | 0.002 | 31.100 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 210 | GLU | -1 | -0.885 | -0.933 | 33.400 | -8.933 | -8.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 211 | GLU | -1 | -0.899 | -0.944 | 35.689 | -7.414 | -7.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 212 | MET | 0 | -0.058 | -0.031 | 39.050 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 213 | PHE | 0 | -0.023 | -0.005 | 36.471 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 214 | LYS | 1 | 0.898 | 0.966 | 29.062 | 10.000 | 10.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 215 | PRO | 0 | 0.008 | -0.001 | 34.068 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 216 | THR | 0 | -0.018 | -0.004 | 36.521 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 217 | GLN | 0 | -0.026 | -0.033 | 33.663 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 218 | ASN | 0 | -0.052 | -0.022 | 30.277 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 219 | GLY | 0 | 0.021 | 0.023 | 28.196 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 220 | LYS | 1 | 0.858 | 0.936 | 21.792 | 12.917 | 12.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 221 | ILE | 0 | 0.012 | -0.001 | 26.814 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 222 | SER | 0 | -0.026 | -0.030 | 23.673 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 223 | ILE | 0 | 0.001 | -0.004 | 25.553 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 224 | SER | 0 | 0.024 | 0.007 | 22.946 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 225 | ILE | 0 | -0.041 | -0.004 | 23.425 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 226 | SER | 0 | -0.021 | -0.040 | 22.341 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 227 | GLY | 0 | 0.016 | 0.015 | 23.572 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 228 | VAL | 0 | -0.037 | -0.012 | 22.070 | -0.696 | -0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 229 | PHE | 0 | -0.011 | 0.002 | 16.392 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 230 | PHE | 0 | -0.002 | -0.014 | 20.418 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 231 | MET | 0 | -0.003 | 0.004 | 16.803 | -0.816 | -0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 232 | PRO | 0 | 0.049 | 0.025 | 20.016 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 233 | LYS | 1 | 0.935 | 0.966 | 22.241 | 9.748 | 9.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 234 | ASN | 0 | -0.007 | 0.001 | 24.262 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 235 | ALA | 0 | 0.001 | -0.015 | 19.538 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 236 | GLU | -1 | -0.916 | -0.955 | 21.030 | -12.742 | -12.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 237 | SER | 0 | -0.048 | -0.013 | 23.949 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 238 | ASP | -1 | -0.846 | -0.938 | 25.904 | -10.636 | -10.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 239 | ASP | -1 | -0.930 | -0.955 | 27.238 | -9.175 | -9.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 240 | ASP | -1 | -0.788 | -0.880 | 25.765 | -10.499 | -10.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 241 | ILE | 0 | -0.021 | -0.009 | 22.209 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 242 | GLU | -1 | -0.951 | -0.969 | 24.669 | -9.430 | -9.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 243 | THR | 0 | -0.028 | -0.030 | 27.681 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 244 | ALA | 0 | -0.015 | -0.007 | 22.686 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 245 | GLU | -1 | -0.806 | -0.881 | 23.209 | -12.496 | -12.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 246 | ARG | 1 | 0.821 | 0.906 | 24.997 | 9.446 | 9.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 247 | ALA | 0 | 0.018 | 0.013 | 25.980 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 248 | ASN | 0 | 0.002 | -0.003 | 21.189 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 249 | GLN | 0 | -0.031 | -0.047 | 24.561 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 250 | PHE | 0 | -0.042 | -0.040 | 27.201 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 251 | GLU | -1 | -0.904 | -0.921 | 25.028 | -11.023 | -11.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 252 | ARG | 1 | 0.869 | 0.912 | 20.661 | 13.840 | 13.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 253 | GLY | 0 | 0.007 | 0.011 | 25.701 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 254 | TRP | 0 | -0.046 | -0.039 | 26.970 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 255 | PHE | 0 | 0.012 | -0.006 | 27.558 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 256 | GLY | 0 | 0.048 | 0.027 | 25.721 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 257 | HIS | 0 | -0.022 | -0.023 | 26.726 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 258 | PRO | 0 | -0.021 | -0.016 | 28.907 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 259 | VAL | 0 | 0.023 | 0.023 | 27.567 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 260 | TYR | 0 | 0.029 | 0.014 | 22.924 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 261 | LYS | 1 | 0.799 | 0.893 | 26.092 | 11.286 | 11.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 262 | GLY | 0 | -0.016 | -0.003 | 29.899 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 263 | ASP | -1 | -0.791 | -0.890 | 33.312 | -8.193 | -8.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 264 | TYR | 0 | 0.006 | -0.017 | 32.956 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 265 | PRO | 0 | 0.022 | 0.019 | 29.540 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 266 | PRO | 0 | -0.003 | -0.009 | 31.586 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 267 | ILE | 0 | 0.023 | 0.015 | 29.760 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 268 | MET | 0 | 0.029 | 0.034 | 31.643 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 269 | LYS | 1 | 0.847 | 0.920 | 34.258 | 8.327 | 8.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 270 | LYS | 1 | 0.936 | 0.975 | 35.957 | 8.116 | 8.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 271 | TRP | 0 | 0.008 | 0.003 | 34.499 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 272 | VAL | 0 | 0.027 | 0.018 | 36.560 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 273 | ASP | -1 | -0.860 | -0.887 | 39.188 | -7.165 | -7.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 274 | GLN | 0 | -0.081 | -0.050 | 40.833 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 275 | LYS | 1 | 0.851 | 0.935 | 38.503 | 7.807 | 7.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 276 | SER | 0 | 0.025 | -0.011 | 42.330 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 277 | LYS | 1 | 0.923 | 0.977 | 44.865 | 6.628 | 6.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 278 | GLU | -1 | -0.845 | -0.906 | 42.855 | -7.107 | -7.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 279 | GLU | -1 | -0.849 | -0.910 | 43.453 | -7.042 | -7.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 280 | GLY | 0 | -0.034 | -0.003 | 47.792 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 281 | LEU | 0 | -0.036 | -0.016 | 46.001 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 282 | PRO | 0 | -0.026 | -0.011 | 49.917 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 283 | TRP | 0 | -0.037 | -0.025 | 46.959 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 284 | SER | 0 | -0.030 | -0.048 | 42.087 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 285 | LYS | 1 | 0.749 | 0.836 | 40.828 | 7.497 | 7.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 286 | LEU | 0 | -0.014 | 0.005 | 36.692 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 287 | PRO | 0 | -0.006 | -0.008 | 39.742 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 288 | LYS | 1 | 0.884 | 0.937 | 40.395 | 7.022 | 7.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 289 | PHE | 0 | 0.003 | 0.010 | 35.735 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 290 | THR | 0 | -0.012 | -0.027 | 41.263 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 291 | LYS | 1 | 0.971 | 0.968 | 41.557 | 6.767 | 6.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 292 | ASP | -1 | -0.888 | -0.946 | 41.149 | -7.144 | -7.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 293 | GLU | -1 | -0.810 | -0.886 | 39.881 | -7.507 | -7.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 294 | ILE | 0 | -0.009 | -0.003 | 36.309 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 295 | LYS | 1 | 0.906 | 0.951 | 36.245 | 7.541 | 7.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 296 | LEU | 0 | -0.034 | 0.000 | 36.855 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 297 | LEU | 0 | 0.022 | 0.011 | 33.085 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 298 | LYS | 1 | 0.879 | 0.963 | 31.140 | 9.213 | 9.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 299 | GLY | 0 | -0.006 | -0.011 | 29.108 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 300 | THR | 0 | -0.069 | -0.034 | 29.588 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 301 | ALA | 0 | 0.004 | -0.015 | 25.017 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 302 | ASP | -1 | -0.819 | -0.888 | 25.035 | -10.892 | -10.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 303 | PHE | 0 | -0.037 | -0.031 | 19.909 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 304 | TYR | 0 | 0.052 | 0.043 | 19.107 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 305 | ALA | 0 | -0.006 | 0.003 | 19.351 | -0.753 | -0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 306 | LEU | 0 | -0.034 | -0.008 | 15.653 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 307 | ASN | 0 | -0.015 | -0.012 | 18.784 | -0.865 | -0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 308 | HIS | 0 | 0.000 | -0.020 | 15.253 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 309 | TYR | 0 | 0.047 | 0.027 | 18.058 | -0.731 | -0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 310 | SER | 0 | 0.017 | -0.002 | 18.530 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 311 | SER | 0 | 0.024 | 0.006 | 17.302 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 312 | ARG | 1 | 0.858 | 0.924 | 19.947 | 12.912 | 12.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 313 | LEU | 0 | 0.024 | 0.033 | 20.343 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 314 | VAL | 0 | -0.034 | -0.025 | 23.350 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 315 | THR | 0 | 0.001 | -0.016 | 26.330 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 316 | PHE | 0 | 0.045 | 0.019 | 29.289 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 317 | GLY | 0 | -0.010 | -0.011 | 32.655 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 318 | SER | 0 | -0.014 | -0.017 | 35.231 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 319 | ASP | -1 | -0.753 | -0.856 | 31.113 | -9.676 | -9.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 320 | PRO | 0 | -0.027 | -0.002 | 34.035 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 321 | ASN | 0 | 0.021 | 0.011 | 31.258 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 322 | PRO | 0 | 0.022 | 0.004 | 33.804 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 323 | ASN | 0 | -0.026 | -0.025 | 30.379 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 324 | PHE | 0 | -0.002 | 0.006 | 26.965 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 325 | ASN | 0 | 0.032 | 0.003 | 31.454 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 326 | PRO | 0 | 0.067 | 0.031 | 33.529 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 327 | ASP | -1 | -0.741 | -0.848 | 36.290 | -7.828 | -7.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 328 | ALA | 0 | -0.004 | -0.003 | 31.517 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 329 | SER | 0 | -0.064 | -0.031 | 33.066 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 330 | TYR | 0 | 0.034 | 0.019 | 28.012 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 331 | VAL | 0 | -0.051 | -0.013 | 31.023 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 332 | THR | 0 | -0.059 | -0.056 | 26.887 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 333 | SER | 0 | -0.028 | -0.021 | 26.310 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 334 | VAL | 0 | -0.036 | -0.028 | 23.167 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 335 | ASP | -1 | -0.829 | -0.909 | 20.111 | -13.732 | -13.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 336 | GLU | -1 | -0.914 | -0.959 | 22.563 | -11.613 | -11.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 337 | ALA | 0 | -0.003 | -0.003 | 18.855 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 338 | TRP | 0 | -0.061 | -0.053 | 17.327 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 339 | LEU | 0 | -0.022 | 0.000 | 20.372 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 340 | LYS | 1 | 0.927 | 0.964 | 19.546 | 14.596 | 14.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 341 | PRO | 0 | -0.021 | 0.006 | 25.544 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 342 | ASN | 0 | -0.037 | -0.037 | 25.941 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 343 | GLU | -1 | -0.900 | -0.940 | 29.775 | -9.511 | -9.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 344 | THR | 0 | -0.035 | -0.022 | 26.173 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 345 | PRO | 0 | 0.030 | 0.027 | 23.043 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 346 | TYR | 0 | -0.054 | -0.058 | 25.451 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 347 | ILE | 0 | -0.051 | -0.018 | 20.044 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 348 | ILE | 0 | 0.032 | 0.018 | 20.786 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 349 | PRO | 0 | 0.031 | 0.019 | 16.632 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 350 | VAL | 0 | -0.038 | -0.009 | 15.776 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 351 | PRO | 0 | 0.030 | 0.024 | 10.579 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 352 | GLU | -1 | -0.748 | -0.854 | 9.862 | -25.353 | -25.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 353 | GLY | 0 | 0.013 | 0.005 | 11.489 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 354 | LEU | 0 | -0.007 | 0.004 | 11.294 | 0.826 | 0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 355 | ARG | 1 | 0.845 | 0.902 | 6.470 | 28.138 | 28.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 356 | LYS | 1 | 0.891 | 0.928 | 10.141 | 19.827 | 19.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 357 | LEU | 0 | 0.007 | 0.031 | 13.106 | 0.911 | 0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 358 | LEU | 0 | -0.006 | -0.011 | 10.287 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 359 | ILE | 0 | -0.003 | 0.001 | 9.579 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 360 | TRP | 0 | -0.069 | -0.051 | 13.669 | 0.719 | 0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 361 | LEU | 0 | -0.006 | -0.009 | 16.609 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 362 | LYS | 1 | 0.850 | 0.916 | 12.237 | 20.676 | 20.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 363 | ASN | 0 | -0.012 | -0.019 | 15.427 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 364 | GLU | -1 | -0.765 | -0.846 | 18.735 | -11.047 | -11.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 365 | TYR | 0 | -0.027 | -0.030 | 20.884 | 0.865 | 0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 366 | GLY | 0 | -0.003 | 0.013 | 21.153 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 367 | ASN | 0 | -0.066 | -0.043 | 14.050 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 368 | PRO | 0 | 0.018 | 0.020 | 17.452 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 369 | GLN | 0 | 0.002 | -0.008 | 16.183 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 370 | LEU | 0 | -0.016 | 0.005 | 14.258 | 0.807 | 0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 371 | LEU | 0 | -0.013 | 0.000 | 14.849 | -1.190 | -1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 372 | ILE | 0 | 0.035 | 0.015 | 12.197 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 373 | THR | 0 | -0.021 | -0.002 | 16.172 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 374 | GLU | -1 | -0.774 | -0.867 | 19.136 | -12.183 | -12.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 375 | ASN | 0 | -0.006 | -0.008 | 14.725 | -1.435 | -1.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 376 | GLY | 0 | 0.020 | 0.022 | 17.697 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 377 | TYR | 0 | 0.023 | 0.006 | 18.795 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 378 | GLY | 0 | 0.049 | 0.019 | 20.582 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 379 | ASP | -1 | -0.813 | -0.902 | 23.668 | -13.020 | -13.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 380 | ASP | -1 | -0.795 | -0.914 | 26.118 | -10.112 | -10.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 381 | GLY | 0 | -0.061 | -0.051 | 27.645 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 382 | GLN | 0 | -0.021 | -0.002 | 25.855 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 383 | LEU | 0 | 0.021 | -0.007 | 26.492 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 384 | ASP | -1 | -0.826 | -0.910 | 23.974 | -12.663 | -12.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 385 | ASP | -1 | -0.756 | -0.844 | 21.761 | -14.587 | -14.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 386 | PHE | 0 | 0.022 | -0.015 | 19.260 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 387 | GLU | -1 | -0.917 | -0.951 | 18.203 | -14.875 | -14.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 388 | LYS | 1 | 0.797 | 0.902 | 18.263 | 12.893 | 12.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 389 | ILE | 0 | -0.004 | -0.001 | 14.632 | -1.224 | -1.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 390 | SER | 0 | -0.038 | -0.015 | 14.088 | -2.319 | -2.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 391 | TYR | 0 | -0.014 | -0.011 | 13.429 | -1.908 | -1.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 392 | LEU | 0 | 0.010 | 0.003 | 13.045 | -1.500 | -1.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 393 | LYS | 1 | 0.902 | 0.936 | 9.095 | 26.706 | 26.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 394 | ASN | 0 | -0.004 | -0.007 | 8.662 | -5.833 | -5.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 395 | TYR | 0 | 0.016 | -0.003 | 8.801 | -2.026 | -2.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 396 | LEU | 0 | -0.010 | 0.017 | 7.885 | -1.278 | -1.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 399 | THR | 0 | -0.008 | -0.023 | 7.013 | 1.536 | 1.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 403 | MET | 0 | -0.075 | -0.008 | 5.662 | 1.324 | 1.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 407 | LYS | 1 | 0.876 | 0.956 | 8.466 | 27.120 | 27.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 408 | CYS | 0 | 0.003 | 0.019 | 10.194 | 2.506 | 2.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 409 | ASN | 0 | -0.038 | -0.016 | 10.481 | -2.234 | -2.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 410 | VAL | 0 | -0.012 | -0.012 | 10.119 | 1.296 | 1.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 411 | ILE | 0 | 0.008 | -0.003 | 10.894 | -1.160 | -1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 412 | GLY | 0 | 0.009 | -0.011 | 12.958 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 413 | TYR | 0 | -0.054 | -0.044 | 11.636 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 414 | THR | 0 | -0.030 | -0.032 | 13.712 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 415 | VAL | 0 | 0.015 | 0.010 | 16.537 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 416 | TRP | 0 | 0.011 | 0.012 | 17.905 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 417 | SER | 0 | 0.013 | -0.030 | 21.110 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 418 | LEU | 0 | -0.007 | 0.008 | 22.564 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 419 | LEU | 0 | -0.007 | -0.004 | 23.815 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 420 | ASP | -1 | -0.709 | -0.816 | 26.886 | -11.495 | -11.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 421 | ASN | 0 | -0.052 | -0.053 | 26.792 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 422 | PHE | 0 | 0.039 | 0.026 | 30.740 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 423 | GLU | -1 | -0.817 | -0.872 | 28.508 | -11.109 | -11.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 424 | TRP | 0 | 0.031 | -0.011 | 29.683 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 425 | PHE | 0 | 0.014 | -0.001 | 34.173 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 426 | TYR | 0 | -0.001 | -0.003 | 32.130 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 427 | GLY | 0 | 0.039 | 0.053 | 34.257 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 428 | TYR | 0 | -0.086 | -0.071 | 33.303 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 429 | SER | 0 | -0.058 | -0.049 | 33.274 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 430 | ILE | 0 | -0.017 | 0.008 | 27.231 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 431 | HIS | 1 | 0.772 | 0.901 | 27.750 | 10.462 | 10.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 432 | PHE | 0 | 0.053 | 0.007 | 22.312 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 433 | GLY | 0 | -0.049 | 0.008 | 22.889 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 434 | LEU | 0 | -0.002 | 0.001 | 18.597 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 435 | VAL | 0 | -0.047 | -0.029 | 22.660 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 436 | LYS | 1 | 0.948 | 0.990 | 26.366 | 9.824 | 9.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 437 | ILE | 0 | 0.017 | 0.000 | 29.326 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 438 | ASP | -1 | -0.855 | -0.941 | 32.516 | -8.480 | -8.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 439 | PHE | 0 | 0.011 | -0.013 | 32.538 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 440 | ASN | 0 | -0.045 | -0.025 | 37.898 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 441 | ASP | -1 | -0.787 | -0.861 | 38.992 | -7.818 | -7.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 442 | PRO | 0 | -0.019 | -0.012 | 40.327 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 443 | GLN | 0 | 0.005 | 0.003 | 39.948 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 444 | ARG | 1 | 0.810 | 0.904 | 36.069 | 7.962 | 7.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 445 | THR | 0 | 0.003 | -0.013 | 34.913 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 446 | ARG | 1 | 0.761 | 0.861 | 30.350 | 9.484 | 9.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 447 | THR | 0 | -0.065 | -0.038 | 29.505 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 448 | LYS | 1 | 0.848 | 0.937 | 24.821 | 11.930 | 11.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 449 | ARG | 1 | 0.728 | 0.855 | 23.271 | 12.364 | 12.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 450 | GLU | -1 | -0.886 | -0.947 | 20.636 | -14.596 | -14.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 451 | SER | 0 | -0.070 | -0.079 | 18.265 | -0.907 | -0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 452 | TYR | 0 | -0.029 | -0.042 | 18.149 | -0.811 | -0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 453 | THR | 0 | 0.010 | -0.003 | 19.048 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 454 | TYR | 0 | -0.050 | -0.052 | 10.289 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 455 | PHE | 0 | 0.027 | 0.006 | 13.563 | -1.423 | -1.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 456 | LYS | 1 | 0.921 | 0.970 | 14.798 | 13.181 | 13.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 457 | ASN | 0 | 0.004 | -0.002 | 14.160 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 458 | VAL | 0 | -0.026 | 0.009 | 9.312 | -1.423 | -1.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 459 | VAL | 0 | -0.024 | -0.013 | 11.091 | -1.807 | -1.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 460 | SER | 0 | -0.049 | -0.007 | 13.465 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 461 | THR | 0 | -0.051 | -0.043 | 10.196 | -1.405 | -1.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 462 | GLY | 0 | -0.013 | -0.002 | 8.122 | -2.462 | -2.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 463 | LYS | 1 | 0.923 | 0.941 | 5.668 | 29.514 | 29.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 464 | PRO | -1 | -0.755 | -0.813 | 4.945 | -30.306 | -30.306 | 0.000 | 0.000 | 0.000 | 0.000 |