FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2026-04-18
All entries: 88827
Number of unique PDB entries: 32070
FMODB ID: 3Z2QL
Calculation Name: 1B1Y-A-Xray547
Preferred Name: Beta-amylase
Target Type: SINGLE PROTEIN
Ligand Name: beta-d-glucopyranose | alpha-d-glucopyranose
Ligand 3-letter code: BGC | GLC
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1B1Y
Chain ID: A
ChEMBL ID: CHEMBL4371
UniProt ID: P16098
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 | 500 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -10581666.905919 |
|---|---|
| FMO2-HF: Nuclear repulsion | 10383625.188662 |
| FMO2-HF: Total energy | -198041.717257 |
| FMO2-MP2: Total energy | -198618.645512 |
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:5:MET)
Summations of interaction energy for
fragment #1(A:5:MET)
| 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. |
| -98.755 | -91.809 | 8.786 | -4.191 | -11.54 | -0.023 |
Interaction energy analysis for fragmet #1(A:5:MET)
| 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 | 7 | GLY | 0 | 0.042 | 0.036 | 3.809 | 6.847 | 9.287 | -0.015 | -1.090 | -1.334 | -0.001 |
| 4 | A | 8 | ASN | 0 | 0.009 | -0.015 | 2.715 | 12.128 | 14.249 | 0.593 | -0.793 | -1.921 | -0.005 |
| 5 | A | 9 | TYR | 0 | -0.047 | -0.035 | 4.827 | 1.526 | 1.726 | -0.001 | -0.019 | -0.180 | 0.000 |
| 397 | A | 401 | ILE | 0 | -0.080 | -0.064 | 3.231 | -2.813 | -2.539 | 1.414 | -0.380 | -1.308 | -0.004 |
| 398 | A | 402 | ASN | 0 | 0.019 | 0.002 | 6.163 | 0.500 | 0.559 | -0.001 | -0.012 | -0.046 | 0.000 |
| 399 | A | 403 | GLN | 0 | -0.001 | -0.018 | 2.231 | -10.426 | -9.771 | 4.519 | -2.287 | -2.887 | -0.001 |
| 400 | A | 404 | SER | 0 | -0.066 | -0.026 | 3.733 | -9.013 | -10.210 | -0.024 | 1.707 | -0.486 | -0.002 |
| 402 | A | 406 | PRO | 0 | -0.026 | 0.007 | 4.763 | -7.741 | -7.655 | -0.001 | -0.007 | -0.078 | 0.000 |
| 437 | A | 441 | ALA | 0 | -0.011 | -0.015 | 2.730 | -7.157 | -6.611 | 0.423 | -0.265 | -0.704 | -0.003 |
| 438 | A | 442 | ASN | 0 | -0.013 | -0.001 | 3.130 | -7.349 | -6.234 | 0.095 | -0.502 | -0.708 | -0.005 |
| 439 | A | 443 | LEU | 0 | -0.064 | -0.007 | 2.242 | -3.495 | -2.848 | 1.784 | -0.543 | -1.888 | -0.002 |
| 6 | A | 10 | VAL | 0 | 0.039 | 0.022 | 6.107 | 1.934 | 1.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 11 | GLN | 0 | -0.037 | -0.023 | 9.568 | 0.883 | 0.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 12 | VAL | 0 | -0.026 | -0.012 | 12.388 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 13 | TYR | 0 | -0.008 | -0.005 | 14.793 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 14 | VAL | 0 | -0.010 | -0.008 | 18.465 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 15 | MET | 0 | -0.006 | 0.021 | 21.477 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 16 | LEU | 0 | 0.020 | 0.007 | 24.936 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 17 | PRO | 0 | 0.016 | -0.001 | 27.651 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 18 | LEU | 0 | 0.020 | -0.004 | 30.867 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 19 | ASP | -1 | -0.867 | -0.921 | 33.122 | -8.503 | -8.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 20 | ALA | 0 | -0.024 | -0.008 | 31.313 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 21 | VAL | 0 | -0.038 | -0.024 | 33.326 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 22 | SER | 0 | 0.008 | -0.012 | 36.558 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 23 | VAL | 0 | 0.050 | 0.000 | 39.615 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 24 | ASN | 0 | -0.061 | -0.033 | 41.884 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 25 | ASN | 0 | -0.038 | -0.025 | 40.237 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 26 | ARG | 1 | 0.962 | 1.002 | 41.513 | 7.071 | 7.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 27 | PHE | 0 | 0.007 | -0.002 | 33.056 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 28 | GLU | -1 | -0.871 | -0.920 | 38.575 | -7.352 | -7.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 29 | LYS | 1 | 0.920 | 0.966 | 33.607 | 8.867 | 8.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 30 | GLY | 0 | 0.022 | 0.009 | 34.445 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 31 | ASP | -1 | -0.909 | -0.972 | 33.258 | -8.850 | -8.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 32 | GLU | -1 | -0.890 | -0.941 | 33.041 | -9.058 | -9.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 33 | LEU | 0 | -0.003 | -0.002 | 28.997 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 34 | ARG | 1 | 0.939 | 0.968 | 28.955 | 9.721 | 9.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 35 | ALA | 0 | 0.014 | 0.008 | 28.400 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 36 | GLN | 0 | -0.002 | -0.008 | 27.523 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 37 | LEU | 0 | 0.018 | -0.015 | 24.534 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 38 | ARG | 1 | 0.869 | 0.962 | 22.433 | 12.041 | 12.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 39 | LYS | 1 | 0.920 | 0.962 | 23.082 | 11.919 | 11.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 40 | LEU | 0 | 0.061 | 0.032 | 20.769 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 41 | VAL | 0 | -0.020 | -0.003 | 18.566 | -1.019 | -1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 42 | GLU | -1 | -0.906 | -0.948 | 17.764 | -13.680 | -13.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 43 | ALA | 0 | -0.019 | -0.010 | 17.281 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 44 | GLY | 0 | -0.002 | 0.004 | 13.949 | -1.041 | -1.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 45 | VAL | 0 | -0.010 | -0.002 | 13.877 | -1.401 | -1.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 46 | ASP | -1 | -0.775 | -0.876 | 12.961 | -22.713 | -22.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 47 | GLY | 0 | 0.020 | -0.007 | 15.990 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 48 | VAL | 0 | -0.040 | -0.017 | 19.629 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 49 | MET | 0 | -0.022 | 0.028 | 22.586 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 50 | VAL | 0 | -0.012 | -0.011 | 24.749 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 51 | ASP | -1 | -0.786 | -0.850 | 28.588 | -9.765 | -9.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 52 | VAL | 0 | -0.030 | -0.006 | 31.381 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 53 | TRP | 0 | 0.018 | 0.002 | 33.959 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 54 | TRP | 0 | 0.051 | 0.002 | 37.072 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 55 | GLY | 0 | -0.016 | -0.016 | 39.764 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 56 | LEU | 0 | -0.050 | -0.011 | 38.132 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 57 | VAL | 0 | -0.013 | 0.010 | 38.341 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 58 | GLU | -1 | -0.720 | -0.847 | 41.685 | -6.985 | -6.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 59 | GLY | 0 | 0.039 | 0.014 | 44.305 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 60 | LYS | 1 | 0.932 | 0.951 | 46.015 | 6.678 | 6.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 61 | GLY | 0 | 0.025 | 0.011 | 48.397 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 62 | PRO | 0 | -0.050 | -0.025 | 48.309 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 63 | LYS | 1 | 0.908 | 0.946 | 46.195 | 6.676 | 6.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 64 | ALA | 0 | -0.030 | 0.002 | 46.974 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 65 | TYR | 0 | -0.023 | -0.007 | 42.154 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 66 | ASP | -1 | -0.835 | -0.887 | 43.335 | -7.317 | -7.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 67 | TRP | 0 | 0.031 | -0.012 | 36.484 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 68 | SER | 0 | -0.047 | -0.037 | 38.450 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 69 | ALA | 0 | 0.019 | 0.011 | 38.450 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 70 | TYR | 0 | 0.025 | -0.009 | 33.402 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 71 | LYS | 1 | 0.901 | 0.959 | 33.856 | 7.889 | 7.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 72 | GLN | 0 | -0.027 | -0.014 | 34.040 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 73 | LEU | 0 | 0.001 | 0.015 | 30.068 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 74 | PHE | 0 | 0.004 | -0.013 | 29.537 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 75 | GLU | -1 | -0.780 | -0.882 | 29.175 | -9.991 | -9.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 76 | LEU | 0 | -0.091 | -0.033 | 29.347 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 77 | VAL | 0 | 0.009 | 0.000 | 24.617 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 78 | GLN | 0 | 0.035 | 0.017 | 25.019 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 79 | LYS | 1 | 0.775 | 0.866 | 25.388 | 9.268 | 9.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 80 | ALA | 0 | -0.044 | -0.007 | 23.839 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 81 | GLY | 0 | -0.014 | -0.004 | 21.153 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 82 | LEU | 0 | -0.106 | -0.037 | 19.243 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 83 | LYS | 1 | 0.899 | 0.963 | 14.762 | 20.279 | 20.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 84 | LEU | 0 | -0.020 | -0.008 | 20.905 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 85 | GLN | 0 | 0.039 | 0.013 | 21.030 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 86 | ALA | 0 | 0.015 | -0.008 | 24.335 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 87 | ILE | 0 | 0.031 | 0.015 | 27.735 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 88 | MET | 0 | -0.047 | -0.019 | 29.772 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 89 | SER | 0 | -0.004 | -0.043 | 32.832 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 90 | PHE | 0 | -0.038 | -0.034 | 34.866 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 91 | HIS | 0 | -0.031 | 0.000 | 33.276 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 92 | GLN | 0 | -0.054 | -0.027 | 38.430 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 93 | CYS | 0 | -0.019 | 0.015 | 36.617 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 94 | GLY | 0 | 0.017 | -0.005 | 38.166 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 95 | GLY | 0 | -0.005 | -0.006 | 39.665 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 96 | ASN | 0 | -0.060 | -0.020 | 35.247 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 97 | VAL | 0 | 0.029 | 0.002 | 32.728 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 98 | GLY | 0 | 0.005 | 0.001 | 32.993 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 99 | ASP | -1 | -0.842 | -0.915 | 34.056 | -8.573 | -8.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 100 | ALA | 0 | -0.037 | -0.022 | 36.106 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 101 | VAL | 0 | -0.029 | 0.000 | 36.629 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 102 | ASN | 0 | 0.016 | -0.005 | 39.079 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 103 | ILE | 0 | -0.015 | -0.013 | 37.637 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 104 | PRO | 0 | -0.016 | -0.010 | 40.732 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 105 | ILE | 0 | 0.050 | 0.040 | 41.210 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 106 | PRO | 0 | -0.001 | -0.001 | 42.990 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 107 | GLN | 0 | 0.026 | 0.018 | 45.974 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 108 | TRP | 0 | 0.009 | -0.008 | 47.168 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 109 | VAL | 0 | -0.005 | 0.010 | 46.171 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 110 | ARG | 1 | 0.982 | 0.981 | 46.956 | 6.554 | 6.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 111 | ASP | -1 | -0.867 | -0.907 | 50.294 | -5.585 | -5.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 112 | VAL | 0 | -0.031 | -0.017 | 51.655 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 113 | GLY | 0 | 0.028 | -0.006 | 51.675 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 114 | THR | 0 | -0.070 | -0.030 | 52.595 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 115 | ARG | 1 | 0.765 | 0.874 | 55.817 | 5.729 | 5.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 116 | ASP | -1 | -0.785 | -0.872 | 54.448 | -5.683 | -5.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 117 | PRO | 0 | 0.047 | 0.014 | 53.444 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 118 | ASP | -1 | -0.817 | -0.893 | 52.103 | -5.870 | -5.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 119 | ILE | 0 | -0.012 | 0.006 | 48.760 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 120 | PHE | 0 | -0.016 | 0.009 | 46.623 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 121 | TYR | 0 | 0.063 | 0.032 | 40.855 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 122 | THR | 0 | -0.002 | 0.007 | 46.290 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 123 | ASP | -1 | -0.746 | -0.843 | 47.981 | -6.258 | -6.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 124 | GLY | 0 | 0.065 | 0.019 | 49.391 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 125 | HIS | 1 | 0.730 | 0.849 | 50.677 | 6.126 | 6.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 126 | GLY | 0 | 0.009 | 0.016 | 53.108 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 127 | THR | 0 | -0.047 | -0.030 | 49.914 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 128 | ARG | 1 | 0.825 | 0.901 | 49.931 | 5.826 | 5.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 129 | ASN | 0 | -0.041 | -0.037 | 43.223 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 130 | ILE | 0 | -0.043 | -0.028 | 45.658 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 131 | GLU | -1 | -0.817 | -0.902 | 39.777 | -7.619 | -7.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 132 | TYR | 0 | 0.018 | -0.005 | 37.969 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 133 | LEU | 0 | -0.022 | -0.005 | 41.993 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 134 | THR | 0 | -0.034 | -0.028 | 42.940 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 135 | LEU | 0 | 0.006 | 0.006 | 41.018 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 136 | GLY | 0 | -0.007 | -0.005 | 43.546 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 137 | VAL | 0 | -0.019 | -0.028 | 46.504 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 138 | ASP | -1 | -0.758 | -0.835 | 41.889 | -7.586 | -7.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 139 | ASN | 0 | -0.003 | -0.012 | 44.857 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 140 | GLN | 0 | 0.038 | 0.043 | 47.594 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 141 | PRO | 0 | -0.021 | -0.008 | 50.139 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 142 | LEU | 0 | 0.010 | -0.003 | 50.747 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 143 | PHE | 0 | 0.014 | -0.001 | 47.904 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 144 | HIS | 0 | -0.063 | -0.045 | 51.209 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 145 | GLY | 0 | 0.023 | 0.021 | 53.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 146 | ARG | 1 | 0.741 | 0.866 | 45.742 | 6.834 | 6.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 147 | SER | 0 | -0.020 | -0.025 | 46.323 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 148 | ALA | 0 | 0.039 | 0.023 | 43.890 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 149 | VAL | 0 | 0.018 | 0.005 | 40.377 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 150 | GLN | 0 | 0.027 | 0.009 | 41.846 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 151 | MET | 0 | -0.034 | 0.002 | 43.539 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 152 | TYR | 0 | 0.031 | 0.007 | 38.573 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 153 | ALA | 0 | 0.036 | 0.020 | 38.880 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 154 | ASP | -1 | -0.802 | -0.884 | 39.860 | -7.197 | -7.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 155 | TYR | 0 | -0.071 | -0.031 | 36.129 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 156 | MET | 0 | 0.010 | -0.002 | 34.815 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 157 | THR | 0 | -0.007 | -0.012 | 36.310 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 158 | SER | 0 | -0.026 | -0.010 | 38.603 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 159 | PHE | 0 | 0.036 | 0.013 | 30.785 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 160 | ARG | 1 | 0.862 | 0.940 | 34.102 | 8.564 | 8.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 161 | GLU | -1 | -0.877 | -0.943 | 35.284 | -8.357 | -8.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 162 | ASN | 0 | -0.076 | -0.046 | 37.841 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 163 | MET | 0 | -0.015 | 0.002 | 32.314 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 164 | LYS | 1 | 0.864 | 0.944 | 32.070 | 8.491 | 8.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 165 | ASP | -1 | -0.834 | -0.915 | 31.778 | -9.685 | -9.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 166 | PHE | 0 | 0.013 | -0.008 | 28.861 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 167 | LEU | 0 | -0.032 | -0.007 | 27.452 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 168 | ASP | -1 | -0.898 | -0.956 | 27.413 | -10.491 | -10.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 169 | ALA | 0 | -0.085 | -0.041 | 26.711 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 170 | GLY | 0 | -0.028 | -0.007 | 23.367 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 171 | VAL | 0 | -0.025 | -0.004 | 22.496 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 172 | ILE | 0 | -0.029 | -0.020 | 23.628 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 173 | VAL | 0 | -0.003 | -0.002 | 20.038 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 174 | ASP | -1 | -0.812 | -0.900 | 21.944 | -13.572 | -13.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 175 | ILE | 0 | -0.008 | 0.009 | 24.041 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 176 | GLU | -1 | -0.754 | -0.866 | 23.632 | -12.409 | -12.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 177 | VAL | 0 | 0.010 | -0.001 | 27.801 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 178 | GLY | 0 | 0.020 | 0.017 | 31.369 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 179 | LEU | 0 | -0.071 | -0.050 | 32.325 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 180 | GLY | 0 | 0.074 | 0.030 | 35.211 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 181 | PRO | 0 | 0.004 | -0.002 | 35.888 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 182 | ALA | 0 | 0.029 | 0.022 | 32.183 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 183 | GLY | 0 | -0.003 | 0.005 | 31.553 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 184 | GLU | -1 | -0.813 | -0.916 | 30.046 | -9.923 | -9.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 185 | LEU | 0 | -0.044 | -0.018 | 31.656 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 186 | ARG | 1 | 0.804 | 0.904 | 33.590 | 8.657 | 8.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 187 | TYR | 0 | -0.015 | -0.017 | 36.149 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 188 | PRO | 0 | -0.021 | -0.011 | 38.661 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 189 | SER | 0 | 0.004 | -0.002 | 39.277 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 190 | TYR | 0 | 0.029 | 0.010 | 33.439 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 191 | PRO | 0 | 0.001 | 0.018 | 39.706 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 192 | GLN | 0 | 0.056 | 0.010 | 38.104 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 193 | SER | 0 | -0.012 | -0.005 | 42.300 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 194 | HIS | 0 | -0.052 | -0.036 | 44.706 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 195 | GLY | 0 | 0.026 | 0.030 | 46.177 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 196 | TRP | 0 | -0.042 | -0.015 | 37.191 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 197 | SER | 0 | -0.048 | -0.040 | 41.793 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 198 | PHE | 0 | 0.003 | 0.032 | 34.561 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 199 | PRO | 0 | 0.000 | 0.010 | 38.174 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 200 | GLY | 0 | 0.070 | 0.018 | 39.500 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 201 | ILE | 0 | -0.017 | -0.005 | 40.766 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 202 | GLY | 0 | 0.017 | 0.023 | 41.616 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 203 | GLU | -1 | -0.844 | -0.918 | 42.946 | -6.151 | -6.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 204 | PHE | 0 | 0.005 | -0.011 | 43.069 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 205 | ILE | 0 | -0.039 | -0.018 | 43.612 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 206 | CYS | 0 | -0.019 | -0.015 | 45.488 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 207 | TYR | 0 | 0.011 | 0.012 | 47.718 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 208 | ASP | -1 | -0.790 | -0.850 | 48.405 | -6.347 | -6.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 209 | LYS | 1 | 0.793 | 0.857 | 51.635 | 5.638 | 5.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 210 | TYR | 0 | -0.063 | -0.048 | 50.282 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 211 | LEU | 0 | -0.002 | -0.010 | 45.338 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 212 | GLN | 0 | -0.018 | -0.008 | 49.577 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 213 | ALA | 0 | -0.020 | -0.001 | 52.723 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 214 | ASP | -1 | -0.858 | -0.922 | 47.617 | -6.602 | -6.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 215 | PHE | 0 | -0.003 | -0.001 | 49.470 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 216 | LYS | 1 | 0.914 | 0.945 | 51.259 | 5.698 | 5.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 217 | ALA | 0 | -0.005 | 0.002 | 53.238 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 218 | ALA | 0 | 0.008 | 0.000 | 50.012 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 219 | ALA | 0 | 0.001 | -0.007 | 52.035 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 220 | ALA | 0 | 0.001 | -0.009 | 54.114 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 221 | ALA | 0 | -0.048 | -0.011 | 53.093 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 222 | VAL | 0 | -0.072 | -0.028 | 51.048 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 223 | GLY | 0 | -0.012 | -0.003 | 54.402 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 224 | HIS | 1 | 0.792 | 0.884 | 54.970 | 5.699 | 5.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 225 | PRO | 0 | 0.015 | 0.000 | 57.097 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 226 | GLU | -1 | -0.868 | -0.922 | 59.098 | -5.342 | -5.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 227 | TRP | 0 | -0.010 | 0.001 | 52.286 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 228 | GLU | -1 | -0.899 | -0.954 | 55.461 | -5.463 | -5.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 229 | PHE | 0 | 0.026 | -0.001 | 50.055 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 230 | PRO | 0 | -0.031 | -0.016 | 48.312 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 231 | ASN | 0 | 0.015 | 0.017 | 51.564 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 232 | ASP | -1 | -0.801 | -0.885 | 52.347 | -5.894 | -5.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 233 | ALA | 0 | -0.003 | -0.020 | 47.800 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 234 | GLY | 0 | 0.031 | 0.029 | 48.238 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 235 | GLN | 0 | -0.049 | -0.036 | 49.475 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 236 | TYR | 0 | -0.030 | -0.040 | 44.438 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 237 | ASN | 0 | 0.027 | -0.002 | 44.483 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 238 | ASP | -1 | -0.854 | -0.914 | 46.173 | -6.148 | -6.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 239 | THR | 0 | 0.011 | -0.020 | 44.318 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 240 | PRO | 0 | 0.030 | 0.010 | 42.041 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 241 | GLU | -1 | -0.848 | -0.901 | 45.181 | -6.692 | -6.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 242 | ARG | 1 | 0.876 | 0.951 | 48.057 | 6.067 | 6.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 243 | THR | 0 | -0.085 | -0.027 | 47.941 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 244 | GLN | 0 | -0.057 | -0.044 | 50.423 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 245 | PHE | 0 | -0.014 | 0.011 | 45.361 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 246 | PHE | 0 | 0.019 | -0.005 | 43.166 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 247 | ARG | 1 | 0.957 | 1.003 | 45.102 | 5.858 | 5.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 248 | ASP | -1 | -0.831 | -0.930 | 45.007 | -6.947 | -6.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 249 | ASN | 0 | -0.085 | -0.055 | 47.133 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 250 | GLY | 0 | 0.048 | 0.043 | 48.213 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 251 | THR | 0 | -0.022 | -0.049 | 49.346 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 252 | TYR | 0 | -0.030 | 0.013 | 42.280 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 253 | LEU | 0 | 0.018 | 0.011 | 44.404 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 254 | SER | 0 | -0.049 | -0.041 | 47.647 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 255 | GLU | -1 | -0.896 | -0.954 | 49.552 | -5.991 | -5.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 256 | LYS | 1 | 0.933 | 0.986 | 50.327 | 5.584 | 5.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 257 | GLY | 0 | 0.024 | 0.011 | 48.703 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 258 | ARG | 1 | 0.934 | 0.970 | 45.439 | 6.406 | 6.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 259 | PHE | 0 | 0.001 | 0.007 | 45.520 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 260 | PHE | 0 | 0.004 | 0.005 | 45.955 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 261 | LEU | 0 | 0.028 | 0.017 | 42.213 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 262 | ALA | 0 | -0.013 | 0.006 | 42.097 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 263 | TRP | 0 | -0.055 | -0.033 | 42.461 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 264 | TYR | 0 | -0.003 | -0.006 | 41.211 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 265 | SER | 0 | 0.019 | -0.006 | 38.060 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 266 | ASN | 0 | -0.006 | -0.030 | 38.721 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 267 | ASN | 0 | 0.019 | 0.011 | 40.354 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 268 | LEU | 0 | -0.010 | 0.016 | 36.180 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 269 | ILE | 0 | -0.002 | 0.002 | 35.157 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 270 | LYS | 1 | 0.932 | 0.963 | 36.783 | 7.021 | 7.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 271 | HIS | 1 | 0.784 | 0.882 | 37.697 | 7.954 | 7.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 272 | GLY | 0 | 0.051 | 0.016 | 34.616 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 273 | ASP | -1 | -0.805 | -0.896 | 35.119 | -8.871 | -8.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 274 | ARG | 1 | 0.876 | 0.920 | 36.116 | 7.321 | 7.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 275 | ILE | 0 | 0.007 | 0.001 | 35.530 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 276 | LEU | 0 | 0.004 | 0.006 | 30.392 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 277 | ASP | -1 | -0.797 | -0.865 | 33.963 | -8.651 | -8.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 278 | GLU | -1 | -0.866 | -0.935 | 36.325 | -7.850 | -7.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 279 | ALA | 0 | 0.034 | 0.013 | 32.900 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 280 | ASN | 0 | 0.016 | 0.009 | 30.697 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 281 | LYS | 1 | 0.840 | 0.900 | 33.159 | 7.819 | 7.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 282 | VAL | 0 | -0.058 | -0.004 | 35.319 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 283 | PHE | 0 | 0.024 | -0.006 | 30.610 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 284 | LEU | 0 | -0.007 | 0.008 | 31.082 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 285 | GLY | 0 | -0.014 | -0.004 | 29.941 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 286 | TYR | 0 | 0.022 | 0.007 | 28.670 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 287 | LYS | 1 | 0.838 | 0.917 | 21.447 | 14.053 | 14.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 288 | VAL | 0 | 0.002 | 0.004 | 23.706 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 289 | GLN | 0 | -0.042 | -0.016 | 20.896 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 290 | LEU | 0 | -0.009 | -0.003 | 23.998 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 291 | ALA | 0 | 0.018 | 0.015 | 23.914 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 292 | ILE | 0 | 0.008 | -0.005 | 25.930 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 293 | LYS | 1 | 0.809 | 0.894 | 25.824 | 11.037 | 11.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 294 | ILE | 0 | -0.047 | -0.025 | 26.919 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 295 | ALA | 0 | 0.054 | 0.031 | 27.466 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 296 | GLY | 0 | 0.019 | 0.000 | 28.155 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 297 | VAL | 0 | -0.058 | -0.031 | 28.799 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 298 | HIS | 0 | 0.080 | 0.044 | 29.435 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 299 | TRP | 0 | -0.006 | -0.007 | 31.419 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 300 | TRP | 0 | -0.004 | -0.029 | 34.969 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 301 | TYR | 0 | -0.017 | -0.007 | 29.871 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 302 | LYS | 1 | 0.799 | 0.881 | 30.671 | 9.528 | 9.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 303 | VAL | 0 | 0.008 | 0.021 | 35.530 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 304 | PRO | 0 | 0.007 | -0.011 | 38.431 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 305 | SER | 0 | -0.042 | -0.034 | 40.292 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 306 | HIS | 1 | 0.827 | 0.914 | 33.806 | 8.655 | 8.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 307 | ALA | 0 | 0.037 | 0.022 | 38.048 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 308 | ALA | 0 | 0.084 | 0.045 | 37.019 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 309 | GLU | -1 | -0.740 | -0.827 | 32.325 | -9.325 | -9.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 310 | LEU | 0 | -0.036 | -0.013 | 36.201 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 311 | THR | 0 | -0.021 | -0.019 | 39.528 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 312 | ALA | 0 | 0.011 | 0.023 | 35.979 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 313 | GLY | 0 | 0.048 | 0.011 | 37.554 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 314 | TYR | 0 | -0.033 | -0.026 | 32.099 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 315 | TYR | 0 | 0.017 | 0.002 | 35.547 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 316 | ASN | 0 | -0.011 | -0.013 | 31.674 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 317 | LEU | 0 | 0.006 | 0.007 | 35.414 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 318 | HIS | 0 | 0.009 | 0.010 | 34.662 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 319 | ASP | -1 | -0.892 | -0.956 | 35.012 | -8.082 | -8.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 320 | ARG | 1 | 0.921 | 0.964 | 36.425 | 8.040 | 8.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 321 | ASP | -1 | -0.837 | -0.932 | 29.611 | -10.413 | -10.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 322 | GLY | 0 | -0.026 | -0.018 | 32.978 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 323 | TYR | 0 | -0.055 | -0.052 | 28.259 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 324 | ARG | 1 | 0.854 | 0.923 | 28.003 | 10.454 | 10.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 325 | THR | 0 | -0.016 | -0.006 | 29.596 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 326 | ILE | 0 | 0.052 | 0.026 | 30.005 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 327 | ALA | 0 | 0.036 | 0.015 | 26.444 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 328 | ARG | 1 | 0.827 | 0.916 | 28.264 | 9.617 | 9.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 329 | MET | 0 | -0.054 | 0.009 | 30.798 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 330 | LEU | 0 | 0.023 | -0.002 | 26.811 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 331 | LYS | 1 | 0.864 | 0.934 | 27.127 | 10.968 | 10.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 332 | ARG | 1 | 0.768 | 0.882 | 28.634 | 8.660 | 8.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 333 | HIS | 0 | 0.002 | 0.009 | 30.164 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 334 | ARG | 1 | 0.900 | 0.948 | 23.968 | 12.235 | 12.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 335 | ALA | 0 | 0.023 | 0.032 | 25.119 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 336 | SER | 0 | -0.033 | -0.032 | 21.500 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 337 | ILE | 0 | -0.004 | -0.008 | 22.682 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 338 | ASN | 0 | -0.042 | -0.035 | 21.751 | -1.018 | -1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 339 | PHE | 0 | 0.018 | -0.012 | 22.131 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 340 | THR | 0 | 0.019 | 0.011 | 22.653 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 341 | CYS | 0 | -0.010 | 0.007 | 24.003 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 342 | ALA | 0 | 0.000 | 0.007 | 18.985 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 343 | GLU | -1 | -0.792 | -0.919 | 19.968 | -12.351 | -12.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 344 | MET | 0 | -0.082 | -0.016 | 21.688 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 345 | ARG | 1 | 0.820 | 0.890 | 19.687 | 12.891 | 12.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 346 | ASP | -1 | -0.747 | -0.882 | 25.302 | -10.039 | -10.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 347 | SER | 0 | -0.063 | -0.043 | 27.497 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 348 | GLU | -1 | -0.819 | -0.875 | 25.510 | -11.130 | -11.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 349 | GLN | 0 | -0.027 | 0.000 | 28.572 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 350 | PRO | 0 | -0.006 | 0.010 | 32.524 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 351 | PRO | 0 | 0.023 | -0.002 | 36.351 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 352 | ASP | -1 | -0.909 | -0.967 | 37.353 | -7.502 | -7.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 353 | ALA | 0 | 0.007 | 0.005 | 36.135 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 354 | MET | 0 | -0.030 | -0.015 | 36.762 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 355 | SER | 0 | -0.018 | -0.031 | 31.916 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 356 | ALA | 0 | 0.010 | 0.006 | 29.721 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 357 | PRO | 0 | 0.005 | 0.004 | 26.062 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 358 | GLU | -1 | -0.739 | -0.842 | 22.932 | -12.722 | -12.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 359 | GLU | -1 | -0.886 | -0.957 | 24.112 | -10.837 | -10.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 360 | LEU | 0 | -0.023 | 0.011 | 26.435 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 361 | VAL | 0 | 0.016 | 0.002 | 20.359 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 362 | GLN | 0 | -0.008 | -0.002 | 21.481 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 363 | GLN | 0 | -0.019 | -0.002 | 22.907 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 364 | VAL | 0 | 0.007 | 0.002 | 24.077 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 365 | LEU | 0 | 0.016 | 0.004 | 17.794 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 366 | SER | 0 | -0.027 | -0.032 | 21.154 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 367 | ALA | 0 | -0.022 | -0.009 | 22.513 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 368 | GLY | 0 | 0.031 | 0.006 | 22.830 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 369 | TRP | 0 | 0.004 | -0.007 | 15.803 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 370 | ARG | 1 | 0.822 | 0.906 | 20.946 | 12.194 | 12.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 371 | GLU | -1 | -0.810 | -0.882 | 23.966 | -10.518 | -10.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 372 | GLY | 0 | -0.015 | -0.006 | 21.648 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 373 | LEU | 0 | -0.055 | -0.006 | 21.688 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 374 | ASN | 0 | 0.007 | 0.003 | 16.905 | -1.304 | -1.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 375 | VAL | 0 | 0.006 | -0.006 | 17.830 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 376 | SER | 0 | 0.016 | 0.009 | 17.096 | -1.517 | -1.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 377 | CYS | 0 | -0.071 | -0.024 | 18.065 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 378 | GLU | -1 | -0.734 | -0.845 | 19.388 | -12.285 | -12.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 379 | ASN | 0 | -0.061 | -0.040 | 21.726 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 380 | ALA | 0 | 0.045 | 0.024 | 23.244 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 381 | LEU | 0 | -0.031 | -0.019 | 26.591 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 382 | PRO | 0 | -0.021 | 0.003 | 26.117 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 383 | ARG | 1 | 0.804 | 0.871 | 23.665 | 11.603 | 11.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 384 | TYR | 0 | 0.015 | 0.017 | 23.204 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 385 | ASP | -1 | -0.777 | -0.899 | 22.944 | -12.043 | -12.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 386 | PRO | 0 | 0.029 | -0.011 | 18.786 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 387 | THR | 0 | -0.010 | 0.010 | 18.850 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 388 | ALA | 0 | 0.065 | 0.060 | 20.119 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 389 | TYR | 0 | -0.013 | 0.001 | 16.186 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 390 | ASN | 0 | 0.036 | 0.009 | 15.162 | -1.881 | -1.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 391 | THR | 0 | -0.026 | -0.011 | 15.766 | -0.577 | -0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 392 | ILE | 0 | 0.002 | 0.005 | 14.833 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 393 | LEU | 0 | -0.031 | -0.024 | 10.050 | -0.826 | -0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 394 | ARG | 1 | 0.751 | 0.863 | 12.145 | 13.325 | 13.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 395 | ASN | 0 | -0.031 | -0.028 | 14.534 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 396 | ALA | 0 | 0.003 | 0.001 | 11.894 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 397 | ARG | 1 | 0.783 | 0.887 | 6.203 | 29.433 | 29.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 398 | PRO | 0 | 0.036 | 0.038 | 11.315 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 399 | HIS | 0 | -0.018 | -0.007 | 12.359 | 0.846 | 0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 400 | GLY | 0 | 0.041 | 0.045 | 9.927 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 405 | GLY | 0 | 0.006 | -0.002 | 5.227 | 3.421 | 3.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 407 | PRO | 0 | 0.002 | 0.012 | 6.859 | 2.094 | 2.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 408 | GLU | -1 | -0.896 | -0.952 | 9.433 | -16.582 | -16.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 409 | HIS | 1 | 0.807 | 0.891 | 13.159 | 18.640 | 18.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 410 | LYS | 1 | 0.890 | 0.955 | 8.699 | 28.089 | 28.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 411 | LEU | 0 | -0.010 | 0.014 | 12.336 | 1.195 | 1.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 412 | PHE | 0 | -0.042 | -0.029 | 12.446 | -1.761 | -1.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 413 | GLY | 0 | -0.001 | -0.007 | 13.579 | -1.144 | -1.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 414 | PHE | 0 | -0.001 | -0.012 | 14.924 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 415 | THR | 0 | 0.008 | -0.023 | 16.457 | -0.587 | -0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 416 | TYR | 0 | -0.022 | -0.040 | 19.362 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 417 | LEU | 0 | 0.012 | 0.019 | 20.970 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 418 | ARG | 1 | 0.969 | 0.959 | 24.754 | 10.196 | 10.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 419 | LEU | 0 | -0.044 | -0.014 | 24.715 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 420 | SER | 0 | 0.011 | 0.007 | 26.422 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 421 | ASN | 0 | 0.082 | 0.020 | 27.855 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 422 | GLN | 0 | -0.003 | 0.001 | 28.815 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 423 | LEU | 0 | -0.010 | 0.012 | 21.724 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 424 | VAL | 0 | -0.033 | -0.029 | 23.741 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 425 | GLU | -1 | -0.826 | -0.908 | 25.457 | -10.128 | -10.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 426 | GLY | 0 | 0.020 | 0.003 | 26.355 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 427 | GLN | 0 | -0.007 | -0.029 | 22.812 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 428 | ASN | 0 | -0.022 | -0.006 | 23.022 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 429 | TYR | 0 | 0.006 | 0.011 | 20.763 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 430 | VAL | 0 | -0.008 | 0.003 | 19.050 | -0.781 | -0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 431 | ASN | 0 | 0.018 | 0.003 | 18.045 | -1.016 | -1.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 432 | PHE | 0 | 0.016 | 0.008 | 17.419 | -0.952 | -0.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 433 | LYS | 1 | 0.896 | 0.953 | 14.137 | 18.021 | 18.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 434 | THR | 0 | -0.024 | -0.007 | 13.635 | -1.947 | -1.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 435 | PHE | 0 | 0.008 | 0.003 | 12.486 | -1.501 | -1.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 436 | VAL | 0 | 0.001 | 0.007 | 12.030 | -1.585 | -1.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 437 | ASP | -1 | -0.896 | -0.948 | 9.874 | -24.006 | -24.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 438 | ARG | 1 | 0.792 | 0.875 | 8.066 | 19.086 | 19.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 439 | MET | 0 | 0.011 | 0.027 | 7.678 | -2.951 | -2.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 440 | HIS | 1 | 0.809 | 0.896 | 7.142 | 24.074 | 24.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 444 | PRO | 0 | 0.022 | 0.000 | 5.554 | 3.306 | 3.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 445 | ARG | 1 | 0.921 | 0.978 | 8.391 | 16.575 | 16.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 446 | ASP | -1 | -0.817 | -0.913 | 9.026 | -28.548 | -28.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 447 | PRO | 0 | -0.010 | -0.010 | 10.979 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 448 | TYR | 0 | -0.007 | -0.007 | 13.214 | 1.256 | 1.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 449 | VAL | 0 | -0.059 | -0.013 | 9.140 | -0.890 | -0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 450 | ASP | -1 | -0.878 | -0.934 | 12.036 | -23.811 | -23.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 451 | PRO | 0 | -0.013 | 0.003 | 13.958 | 1.496 | 1.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 452 | MET | 0 | 0.033 | 0.026 | 16.935 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 453 | ALA | 0 | -0.011 | -0.007 | 19.922 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 454 | PRO | 0 | -0.015 | -0.018 | 22.415 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 455 | LEU | 0 | -0.016 | 0.021 | 26.240 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 456 | PRO | 0 | 0.000 | -0.010 | 26.119 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 457 | ARG | 1 | 0.812 | 0.895 | 29.242 | 8.906 | 8.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 458 | SER | 0 | -0.035 | -0.047 | 31.889 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 459 | GLY | 0 | -0.030 | -0.007 | 32.240 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 460 | PRO | 0 | -0.007 | -0.022 | 33.771 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 461 | GLU | -1 | -0.917 | -0.943 | 36.687 | -7.775 | -7.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 462 | ILE | 0 | -0.047 | -0.029 | 34.430 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 463 | SER | 0 | 0.008 | -0.026 | 38.914 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 464 | ILE | 0 | 0.031 | 0.015 | 39.155 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 465 | GLU | -1 | -0.806 | -0.903 | 39.921 | -7.401 | -7.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 466 | MET | 0 | -0.052 | -0.009 | 38.228 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 467 | ILE | 0 | -0.044 | -0.014 | 34.908 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 468 | LEU | 0 | 0.029 | -0.002 | 35.421 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 469 | GLN | 0 | -0.057 | -0.012 | 36.327 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 470 | ALA | 0 | -0.028 | -0.015 | 31.716 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 471 | ALA | 0 | -0.027 | -0.010 | 32.623 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 472 | GLN | 0 | 0.030 | 0.038 | 34.871 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 473 | PRO | 0 | -0.026 | -0.026 | 34.480 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 474 | LYS | 1 | 0.868 | 0.935 | 30.559 | 9.270 | 9.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 475 | ILE | 0 | -0.062 | -0.024 | 27.642 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 476 | GLN | 0 | 0.034 | 0.025 | 25.667 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 477 | PRO | 0 | 0.037 | 0.019 | 23.733 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 478 | PHE | 0 | -0.001 | 0.001 | 19.322 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 479 | PRO | 0 | 0.004 | 0.001 | 18.572 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 480 | PHE | 0 | 0.022 | 0.002 | 17.495 | -1.023 | -1.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 481 | GLN | 0 | -0.044 | -0.020 | 12.454 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 482 | GLU | -1 | -0.862 | -0.932 | 17.084 | -12.693 | -12.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 483 | HIS | 0 | -0.009 | 0.000 | 16.843 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 484 | THR | 0 | 0.014 | 0.019 | 11.037 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 485 | ASP | -1 | -0.804 | -0.902 | 8.195 | -25.464 | -25.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 486 | LEU | 0 | -0.068 | -0.024 | 5.514 | -0.905 | -0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 487 | PRO | 0 | 0.046 | 0.014 | 9.750 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 488 | VAL | 0 | 0.053 | 0.011 | 12.125 | -0.914 | -0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 489 | GLY | 0 | 0.008 | 0.028 | 14.232 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 490 | PRO | 0 | -0.076 | -0.036 | 15.611 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 491 | THR | 0 | 0.033 | 0.011 | 18.514 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 492 | GLY | 0 | 0.074 | 0.043 | 18.070 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 493 | GLY | 0 | -0.003 | -0.018 | 13.979 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 494 | MET | 0 | -0.032 | -0.020 | 8.763 | -0.715 | -0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 495 | GLY | 0 | -0.002 | 0.003 | 13.497 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 496 | GLY | 0 | -0.021 | 0.010 | 16.582 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 497 | GLN | 0 | -0.029 | -0.020 | 19.236 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 498 | ALA | 0 | 0.012 | -0.002 | 20.933 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 499 | GLU | -1 | -0.898 | -0.941 | 22.921 | -11.237 | -11.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 500 | GLY | 0 | -0.068 | -0.050 | 26.483 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 501 | PRO | 0 | -0.043 | -0.021 | 27.303 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 502 | THR | 0 | 0.015 | 0.019 | 29.545 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 503 | CYS | 0 | -0.119 | -0.056 | 31.735 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 504 | GLY | -1 | -0.888 | -0.924 | 34.213 | -8.005 | -8.005 | 0.000 | 0.000 | 0.000 | 0.000 |