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: MRG4Z
Calculation Name: 2D4E-C-Xray547
Preferred Name:
Target Type:
Ligand Name: nicotinamide-adenine-dinucleotide | glycerol
Ligand 3-letter code: NAD | GOL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2D4E
Chain ID: C
UniProt ID: Q5SJP9
Base Structure: X-ray
Registration Date: 2025-10-03
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 | 515 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -10320726.462472 |
|---|---|
| FMO2-HF: Nuclear repulsion | 10122871.553866 |
| FMO2-HF: Total energy | -197854.908607 |
| FMO2-MP2: Total energy | -198442.450647 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1: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. |
| -133.218 | -125.218 | 5.263 | -4.171 | -9.091 | -0.038 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | TYR | 0 | -0.064 | -0.063 | 2.557 | -6.520 | -0.949 | 5.135 | -3.496 | -7.211 | -0.032 |
| 4 | A | 4 | ALA | 0 | 0.018 | 0.007 | 3.389 | 5.430 | 5.410 | 0.015 | 0.313 | -0.308 | 0.000 |
| 12 | A | 12 | TRP | 0 | 0.021 | -0.007 | 3.897 | -2.293 | -1.955 | 0.000 | -0.103 | -0.234 | 0.000 |
| 382 | A | 382 | ARG | 1 | 0.791 | 0.859 | 3.616 | 38.383 | 38.895 | 0.019 | -0.100 | -0.430 | 0.000 |
| 384 | A | 384 | GLU | -1 | -0.844 | -0.874 | 3.232 | -61.654 | -60.055 | 0.094 | -0.785 | -0.908 | -0.006 |
| 5 | A | 5 | ASP | -1 | -0.816 | -0.893 | 6.752 | -28.035 | -28.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | ARG | 1 | 0.852 | 0.906 | 9.853 | 19.964 | 19.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | VAL | 0 | 0.001 | 0.011 | 8.115 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | ALA | 0 | -0.006 | 0.002 | 11.346 | 0.862 | 0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | GLY | 0 | 0.030 | 0.027 | 14.652 | 1.111 | 1.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ILE | 0 | -0.007 | 0.020 | 13.687 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | SER | 0 | -0.008 | -0.008 | 13.360 | -0.985 | -0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLU | -1 | -0.764 | -0.877 | 9.658 | -26.793 | -26.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | THR | 0 | 0.011 | -0.001 | 11.819 | 0.862 | 0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | ILE | 0 | -0.001 | -0.005 | 7.870 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | GLU | -1 | -0.907 | -0.955 | 6.465 | -38.644 | -38.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | GLU | -1 | -0.919 | -0.952 | 9.772 | -17.081 | -17.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | VAL | 0 | -0.031 | 0.000 | 13.356 | 1.247 | 1.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ARG | 1 | 0.840 | 0.910 | 6.813 | 37.046 | 37.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | ARG | 1 | 0.925 | 0.972 | 11.395 | 23.517 | 23.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ARG | 1 | 0.909 | 0.926 | 13.757 | 18.251 | 18.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | LEU | 0 | -0.005 | 0.000 | 14.146 | 0.971 | 0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | LYS | 1 | 0.828 | 0.915 | 13.313 | 21.321 | 21.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | GLU | -1 | -0.972 | -0.980 | 16.645 | -14.107 | -14.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ARG | 1 | 0.874 | 0.934 | 19.485 | 13.894 | 13.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | PRO | 0 | 0.008 | 0.010 | 21.465 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ALA | 0 | 0.012 | 0.008 | 22.938 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LEU | 0 | -0.034 | -0.010 | 24.451 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | HIS | 0 | 0.016 | 0.014 | 28.258 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | PHE | 0 | -0.040 | -0.015 | 31.164 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ILE | 0 | 0.041 | 0.009 | 32.883 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ALA | 0 | 0.008 | 0.002 | 36.667 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | GLY | 0 | 0.009 | 0.012 | 37.231 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLU | -1 | -0.964 | -0.971 | 35.331 | -8.497 | -8.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | PHE | 0 | -0.007 | -0.016 | 28.859 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | VAL | 0 | -0.019 | -0.012 | 32.463 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | PRO | 0 | 0.032 | 0.016 | 30.980 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | SER | 0 | 0.034 | -0.028 | 32.140 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | GLU | -1 | -0.821 | -0.883 | 34.213 | -7.894 | -7.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | SER | 0 | -0.041 | -0.022 | 35.115 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | GLY | 0 | -0.019 | -0.008 | 33.111 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | GLU | -1 | -0.871 | -0.917 | 31.025 | -9.943 | -9.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | THR | 0 | -0.049 | -0.033 | 25.916 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | PHE | 0 | -0.007 | 0.015 | 24.109 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | PRO | 0 | -0.007 | -0.011 | 20.238 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | SER | 0 | 0.004 | -0.007 | 18.376 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | LEU | 0 | -0.007 | -0.014 | 15.634 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | ASP | -1 | -0.724 | -0.844 | 9.060 | -32.912 | -32.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | PRO | 0 | 0.038 | 0.036 | 12.350 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ALA | 0 | -0.050 | -0.030 | 8.228 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | THR | 0 | -0.044 | -0.050 | 7.522 | -1.342 | -1.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ASN | 0 | -0.007 | -0.024 | 10.541 | 1.853 | 1.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | GLU | -1 | -0.919 | -0.942 | 10.332 | -23.421 | -23.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | VAL | 0 | -0.009 | -0.001 | 13.350 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | LEU | 0 | -0.048 | -0.009 | 11.713 | -1.004 | -1.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | GLY | 0 | 0.042 | 0.010 | 14.880 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | VAL | 0 | -0.011 | -0.006 | 18.420 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ALA | 0 | 0.034 | 0.019 | 22.072 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ALA | 0 | 0.002 | 0.006 | 24.786 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ARG | 1 | 0.812 | 0.862 | 28.597 | 9.835 | 9.835 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | GLY | 0 | -0.019 | 0.015 | 30.523 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | GLY | 0 | 0.037 | 0.002 | 33.439 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | GLU | -1 | -0.913 | -0.970 | 36.665 | -7.565 | -7.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ARG | 1 | 0.856 | 0.923 | 39.814 | 7.573 | 7.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | GLU | -1 | -0.795 | -0.894 | 34.757 | -8.666 | -8.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | VAL | 0 | 0.018 | 0.019 | 36.824 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | ASP | -1 | -0.790 | -0.861 | 38.697 | -7.026 | -7.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | ARG | 1 | 0.857 | 0.917 | 37.901 | 8.379 | 8.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ALA | 0 | 0.021 | 0.012 | 37.257 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | ALA | 0 | 0.017 | 0.012 | 39.271 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | LYS | 1 | 0.808 | 0.876 | 42.034 | 7.099 | 7.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | ALA | 0 | -0.002 | 0.011 | 40.698 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ALA | 0 | 0.038 | 0.021 | 40.431 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | HIS | 0 | 0.032 | 0.024 | 42.263 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | GLU | -1 | -0.828 | -0.868 | 45.924 | -6.666 | -6.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | ALA | 0 | 0.040 | 0.022 | 43.244 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | PHE | 0 | -0.031 | 0.000 | 45.203 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | GLN | 0 | -0.055 | -0.014 | 46.394 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ARG | 1 | 0.807 | 0.855 | 45.444 | 7.006 | 7.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | TRP | 0 | 0.030 | 0.008 | 40.455 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | SER | 0 | 0.005 | 0.007 | 46.045 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ARG | 1 | 0.886 | 0.944 | 48.189 | 6.222 | 6.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | THR | 0 | -0.049 | -0.018 | 45.419 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | LYS | 1 | 0.952 | 0.961 | 48.393 | 6.162 | 6.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ALA | 0 | 0.065 | 0.037 | 46.451 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | LYS | 1 | 1.015 | 1.006 | 45.032 | 6.484 | 6.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | GLU | -1 | -0.848 | -0.884 | 44.321 | -7.437 | -7.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ARG | 1 | 0.820 | 0.919 | 41.881 | 7.012 | 7.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | LYS | 1 | 0.812 | 0.909 | 40.430 | 7.121 | 7.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ARG | 1 | 0.836 | 0.890 | 39.821 | 7.567 | 7.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | TYR | 0 | -0.013 | -0.015 | 38.108 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | LEU | 0 | -0.020 | -0.010 | 35.989 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | LEU | 0 | 0.020 | 0.006 | 34.863 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ARG | 1 | 0.859 | 0.933 | 33.777 | 9.226 | 9.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | ILE | 0 | 0.013 | -0.005 | 31.083 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ALA | 0 | -0.024 | -0.003 | 30.426 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | GLU | -1 | -0.809 | -0.886 | 29.562 | -9.862 | -9.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | -0.055 | -0.022 | 28.882 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | ILE | 0 | -0.026 | -0.019 | 25.260 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | GLU | -1 | -0.942 | -0.982 | 24.816 | -11.450 | -11.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | LYS | 1 | 0.814 | 0.898 | 24.762 | 10.697 | 10.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | HIS | 1 | 0.755 | 0.842 | 22.826 | 12.468 | 12.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ALA | 0 | 0.033 | 0.016 | 21.388 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ASP | -1 | -0.836 | -0.936 | 17.161 | -17.476 | -17.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | GLU | -1 | -0.833 | -0.910 | 16.571 | -15.889 | -15.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | LEU | 0 | 0.003 | 0.003 | 17.304 | -0.676 | -0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | ALA | 0 | -0.003 | 0.009 | 16.653 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | VAL | 0 | 0.010 | -0.006 | 11.349 | -1.030 | -1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | MET | 0 | -0.017 | 0.006 | 13.514 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLU | -1 | -0.792 | -0.912 | 15.676 | -15.282 | -15.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | CYS | 0 | -0.114 | -0.034 | 11.639 | -0.965 | -0.965 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | LEU | 0 | -0.047 | -0.031 | 8.985 | -1.595 | -1.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | ASP | -1 | -0.777 | -0.894 | 12.358 | -17.053 | -17.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ALA | 0 | 0.032 | 0.012 | 15.860 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | GLY | 0 | -0.006 | -0.001 | 12.950 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | GLN | 0 | 0.016 | 0.006 | 13.819 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | VAL | 0 | 0.042 | 0.013 | 12.509 | -1.189 | -1.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | LEU | 0 | 0.052 | 0.018 | 10.793 | 1.789 | 1.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ARG | 1 | 0.816 | 0.875 | 12.625 | 22.228 | 22.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | ILE | 0 | -0.011 | 0.004 | 15.829 | 1.256 | 1.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | VAL | 0 | 0.028 | 0.018 | 15.921 | 1.183 | 1.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ARG | 1 | 0.901 | 0.936 | 17.120 | 16.409 | 16.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | ALA | 0 | -0.012 | 0.003 | 18.929 | 0.811 | 0.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | GLN | 0 | -0.018 | -0.013 | 21.177 | 1.061 | 1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | VAL | 0 | 0.003 | 0.009 | 20.114 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | ALA | 0 | -0.019 | 0.001 | 23.040 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ARG | 1 | 0.838 | 0.891 | 25.470 | 11.337 | 11.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | ALA | 0 | 0.018 | 0.012 | 25.738 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | ALA | 0 | -0.005 | 0.005 | 27.330 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | GLU | -1 | -0.828 | -0.907 | 29.169 | -9.857 | -9.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | ASN | 0 | -0.017 | -0.028 | 29.524 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | PHE | 0 | 0.018 | -0.004 | 30.169 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | ALA | 0 | 0.020 | 0.005 | 33.537 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | PHE | 0 | -0.019 | -0.002 | 35.126 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | TYR | 0 | 0.028 | 0.000 | 35.811 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | ALA | 0 | 0.000 | 0.009 | 38.154 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | GLU | -1 | -0.846 | -0.925 | 39.946 | -7.411 | -7.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | TYR | 0 | -0.012 | -0.009 | 41.183 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | ALA | 0 | 0.023 | 0.024 | 42.411 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | GLU | -1 | -0.941 | -0.994 | 44.296 | -6.796 | -6.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | HIS | 1 | 0.811 | 0.888 | 46.819 | 6.784 | 6.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | ALA | 0 | 0.012 | 0.017 | 46.280 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | MET | 0 | -0.027 | -0.015 | 48.008 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | GLU | -1 | -0.866 | -0.901 | 51.349 | -6.170 | -6.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | ASP | -1 | -0.810 | -0.902 | 52.543 | -5.988 | -5.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | ARG | 1 | 0.904 | 0.978 | 55.102 | 5.585 | 5.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | THR | 0 | 0.003 | 0.006 | 58.744 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | PHE | 0 | -0.041 | -0.035 | 59.852 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | PRO | 0 | 0.008 | -0.005 | 65.153 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | VAL | 0 | 0.004 | 0.010 | 68.714 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | ASP | -1 | -0.863 | -0.937 | 71.769 | -4.312 | -4.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | ARG | 1 | 0.899 | 0.947 | 73.999 | 4.263 | 4.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | ASP | -1 | -0.831 | -0.906 | 75.191 | -4.155 | -4.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | TRP | 0 | 0.011 | -0.001 | 70.998 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | LEU | 0 | -0.005 | 0.016 | 65.880 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | TYR | 0 | 0.029 | 0.015 | 65.112 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | TYR | 0 | -0.027 | -0.022 | 60.625 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | THR | 0 | -0.014 | -0.039 | 57.421 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | VAL | 0 | -0.017 | -0.001 | 55.831 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | ARG | 1 | 0.835 | 0.910 | 49.883 | 6.458 | 6.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | VAL | 0 | -0.041 | -0.025 | 51.439 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | PRO | 0 | -0.004 | -0.001 | 46.668 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | ALA | 0 | 0.024 | 0.025 | 46.737 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | GLY | 0 | 0.003 | -0.001 | 46.434 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | PRO | 0 | -0.060 | -0.029 | 42.855 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | VAL | 0 | -0.003 | -0.004 | 38.568 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | GLY | 0 | 0.021 | 0.006 | 37.830 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | ILE | 0 | -0.052 | -0.023 | 32.551 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | ILE | 0 | 0.017 | 0.011 | 32.579 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | THR | 0 | 0.004 | -0.010 | 28.499 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | PRO | 0 | -0.001 | 0.002 | 26.630 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | TRP | 0 | 0.082 | 0.013 | 21.245 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | ASN | 0 | -0.047 | -0.021 | 21.300 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | ALA | 0 | 0.013 | -0.001 | 20.982 | -0.659 | -0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | PRO | 0 | 0.020 | 0.032 | 21.085 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | LEU | 0 | 0.042 | 0.037 | 22.803 | 0.729 | 0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | MET | 0 | -0.031 | 0.029 | 24.351 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | LEU | 0 | 0.014 | -0.015 | 26.262 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | SER | 0 | -0.012 | -0.016 | 26.947 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | THR | 0 | 0.003 | -0.029 | 27.906 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | TRP | 0 | -0.070 | -0.039 | 30.319 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | ARG | 1 | 0.759 | 0.862 | 32.301 | 9.391 | 9.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | ILE | 0 | -0.007 | -0.012 | 30.779 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | ALA | 0 | 0.000 | 0.015 | 33.877 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | PRO | 0 | -0.001 | 0.013 | 35.639 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | ALA | 0 | 0.014 | 0.015 | 37.946 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | LEU | 0 | 0.001 | 0.003 | 35.959 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | ALA | 0 | 0.016 | 0.012 | 39.570 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | PHE | 0 | -0.036 | -0.039 | 41.330 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | GLY | 0 | -0.005 | 0.002 | 43.306 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | ASN | 0 | -0.028 | -0.021 | 42.072 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | THR | 0 | -0.024 | -0.027 | 40.669 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | VAL | 0 | 0.001 | -0.005 | 34.863 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | VAL | 0 | -0.002 | 0.004 | 35.891 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | LEU | 0 | -0.015 | -0.005 | 28.784 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | LYS | 1 | 0.818 | 0.889 | 29.119 | 10.726 | 10.726 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | PRO | 0 | 0.002 | 0.015 | 25.845 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | ALA | 0 | 0.025 | 0.016 | 24.975 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | GLU | -1 | -0.788 | -0.898 | 24.498 | -11.586 | -11.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | TRP | 0 | -0.027 | -0.030 | 21.333 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | SER | 0 | 0.002 | 0.005 | 19.882 | -0.674 | -0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | PRO | 0 | 0.012 | 0.035 | 20.347 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | PHE | 0 | 0.016 | 0.005 | 16.966 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | THR | 0 | 0.010 | -0.022 | 19.922 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | ALA | 0 | 0.016 | 0.024 | 21.845 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | THR | 0 | 0.031 | 0.006 | 24.286 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | LYS | 1 | 0.850 | 0.936 | 21.341 | 14.408 | 14.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | LEU | 0 | 0.014 | 0.006 | 24.200 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | ALA | 0 | 0.016 | 0.007 | 26.862 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | GLU | -1 | -0.928 | -0.963 | 24.478 | -12.811 | -12.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | ILE | 0 | -0.020 | -0.006 | 24.517 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | LEU | 0 | 0.000 | -0.014 | 28.833 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | LYS | 1 | 0.886 | 0.957 | 31.558 | 9.542 | 9.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | GLU | -1 | -0.805 | -0.877 | 28.892 | -10.848 | -10.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | ALA | 0 | -0.040 | -0.034 | 32.443 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | ASP | -1 | -0.952 | -0.972 | 34.495 | -7.870 | -7.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | LEU | 0 | -0.017 | -0.002 | 35.414 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | PRO | 0 | -0.027 | -0.009 | 38.125 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | PRO | 0 | 0.034 | -0.002 | 39.959 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | GLY | 0 | 0.012 | 0.011 | 39.549 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | VAL | 0 | -0.028 | -0.003 | 39.121 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | PHE | 0 | 0.032 | 0.000 | 30.887 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | ASN | 0 | -0.040 | -0.029 | 35.134 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | LEU | 0 | -0.043 | -0.005 | 27.772 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | VAL | 0 | -0.008 | -0.005 | 32.387 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | GLN | 0 | -0.004 | -0.020 | 25.119 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | GLY | 0 | 0.074 | 0.019 | 28.579 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | PHE | 0 | 0.013 | 0.022 | 26.650 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | GLY | 0 | -0.016 | -0.022 | 30.741 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | GLU | -1 | -0.947 | -0.982 | 32.650 | -8.813 | -8.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | GLU | -1 | -0.800 | -0.868 | 33.079 | -9.472 | -9.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | ALA | 0 | 0.014 | 0.004 | 33.020 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | GLY | 0 | -0.022 | -0.007 | 34.247 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | ALA | 0 | 0.022 | 0.014 | 35.210 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | ALA | 0 | 0.041 | 0.023 | 38.352 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | LEU | 0 | -0.027 | -0.016 | 35.961 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | VAL | 0 | -0.043 | -0.028 | 38.386 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | ALA | 0 | 0.056 | 0.036 | 40.933 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | HIS | 0 | -0.042 | -0.025 | 42.494 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | PRO | 0 | 0.045 | 0.022 | 44.390 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | LEU | 0 | -0.072 | -0.037 | 45.534 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | VAL | 0 | -0.031 | -0.010 | 40.574 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | PRO | 0 | 0.047 | 0.028 | 44.001 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | LEU | 0 | -0.016 | 0.007 | 42.434 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | LEU | 0 | 0.007 | 0.005 | 39.438 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | THR | 0 | 0.001 | -0.007 | 35.982 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | LEU | 0 | 0.000 | 0.008 | 33.898 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | THR | 0 | -0.002 | -0.016 | 30.501 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | GLY | 0 | 0.028 | 0.008 | 30.676 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | GLU | -1 | -0.782 | -0.851 | 30.146 | -10.255 | -10.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | THR | 0 | 0.002 | -0.025 | 33.159 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | GLU | -1 | -0.840 | -0.906 | 36.324 | -7.750 | -7.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | THR | 0 | 0.041 | 0.020 | 33.733 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | GLY | 0 | 0.037 | 0.008 | 36.278 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | LYS | 1 | 0.810 | 0.897 | 38.653 | 7.958 | 7.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | ILE | 0 | -0.023 | -0.013 | 37.495 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | VAL | 0 | 0.015 | 0.008 | 37.050 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | MET | 0 | -0.004 | -0.012 | 40.269 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | ARG | 1 | 0.913 | 0.957 | 42.588 | 7.503 | 7.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | ASN | 0 | 0.001 | -0.001 | 41.063 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | ALA | 0 | 0.023 | 0.008 | 43.329 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | ALA | 0 | -0.030 | -0.005 | 45.095 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | ASP | -1 | -0.906 | -0.945 | 48.578 | -6.414 | -6.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | HIS | 0 | -0.044 | -0.027 | 47.275 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | LEU | 0 | -0.069 | -0.034 | 49.966 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | LYS | 1 | 0.791 | 0.913 | 43.126 | 7.418 | 7.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | ARG | 1 | 0.767 | 0.872 | 45.532 | 6.725 | 6.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | LEU | 0 | 0.033 | 0.009 | 39.586 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | SER | 0 | -0.008 | -0.001 | 39.785 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | PRO | 0 | -0.018 | 0.001 | 37.791 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | GLU | -1 | -0.759 | -0.873 | 33.740 | -9.403 | -9.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | LEU | 0 | -0.068 | -0.035 | 34.272 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | GLY | 0 | 0.066 | 0.037 | 32.688 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | GLY | 0 | -0.026 | -0.013 | 32.719 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | LYS | 1 | 0.816 | 0.910 | 32.329 | 9.533 | 9.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | SER | 0 | 0.029 | 0.012 | 33.369 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | PRO | 0 | -0.020 | 0.018 | 34.275 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | ALA | 0 | -0.007 | -0.011 | 33.749 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | LEU | 0 | -0.001 | 0.003 | 35.771 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | VAL | 0 | -0.031 | -0.015 | 35.259 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | PHE | 0 | 0.054 | 0.017 | 38.674 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | ALA | 0 | 0.004 | -0.015 | 40.899 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | ASP | -1 | -0.778 | -0.849 | 42.730 | -7.105 | -7.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | ALA | 0 | 0.035 | 0.025 | 38.943 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | ASP | -1 | -0.880 | -0.945 | 35.767 | -8.585 | -8.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | LEU | 0 | 0.025 | 0.004 | 35.588 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | GLU | -1 | -0.881 | -0.931 | 31.903 | -9.565 | -9.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | ARG | 1 | 0.852 | 0.924 | 30.921 | 8.332 | 8.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | ALA | 0 | -0.002 | -0.003 | 31.326 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | LEU | 0 | -0.012 | 0.004 | 28.490 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | ASP | -1 | -0.825 | -0.897 | 26.658 | -11.665 | -11.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | ALA | 0 | -0.049 | -0.022 | 26.937 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | VAL | 0 | -0.007 | -0.020 | 28.768 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | VAL | 0 | 0.020 | 0.025 | 23.711 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | PHE | 0 | 0.007 | 0.001 | 23.038 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | GLN | 0 | -0.017 | -0.001 | 24.779 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | ILE | 0 | -0.031 | -0.001 | 25.973 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | PHE | 0 | 0.022 | 0.004 | 21.316 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | SER | 0 | -0.036 | -0.021 | 20.504 | -0.859 | -0.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | PHE | 0 | -0.035 | -0.031 | 19.627 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | ASN | 0 | 0.043 | 0.039 | 15.614 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | GLY | 0 | 0.076 | 0.037 | 19.494 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 303 | GLU | -1 | -0.879 | -0.927 | 19.118 | -15.804 | -15.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 304 | ARG | 1 | 0.907 | 0.936 | 23.235 | 13.031 | 13.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 305 | CYS | 0 | 0.059 | 0.048 | 26.038 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 306 | THR | 0 | 0.005 | -0.013 | 29.687 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 307 | ALA | 0 | 0.021 | 0.032 | 27.231 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 308 | SER | 0 | -0.005 | 0.001 | 29.182 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 309 | SER | 0 | -0.007 | -0.020 | 29.883 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 310 | ARG | 1 | 0.797 | 0.896 | 31.051 | 8.449 | 8.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 311 | LEU | 0 | 0.003 | 0.006 | 31.854 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 312 | LEU | 0 | -0.008 | 0.006 | 34.682 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 313 | VAL | 0 | -0.014 | -0.015 | 36.032 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 314 | GLU | -1 | -0.752 | -0.861 | 39.292 | -6.879 | -6.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 315 | GLU | -1 | -0.884 | -0.971 | 41.846 | -7.010 | -7.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 316 | LYS | 1 | 0.819 | 0.896 | 43.005 | 6.640 | 6.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 317 | ILE | 0 | -0.016 | -0.006 | 38.460 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 318 | PHE | 0 | -0.024 | 0.005 | 37.360 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 319 | GLU | -1 | -0.834 | -0.944 | 36.828 | -8.421 | -8.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 320 | ASP | -1 | -0.849 | -0.896 | 35.442 | -8.837 | -8.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 321 | PHE | 0 | 0.014 | 0.007 | 33.083 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 322 | VAL | 0 | 0.019 | -0.003 | 32.539 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 323 | GLY | 0 | 0.032 | 0.022 | 31.217 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 324 | LYS | 1 | 0.834 | 0.893 | 29.568 | 8.485 | 8.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 325 | VAL | 0 | 0.011 | -0.001 | 27.954 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 326 | VAL | 0 | -0.028 | -0.007 | 26.736 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 327 | GLU | -1 | -0.794 | -0.876 | 25.237 | -11.954 | -11.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 328 | ARG | 1 | 0.800 | 0.880 | 23.498 | 11.452 | 11.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 329 | ALA | 0 | 0.005 | -0.002 | 22.228 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 330 | ARG | 1 | 0.770 | 0.854 | 21.049 | 11.168 | 11.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 331 | ALA | 0 | -0.032 | -0.009 | 19.181 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 332 | ILE | 0 | -0.045 | 0.003 | 16.871 | -0.664 | -0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 333 | ARG | 1 | 0.821 | 0.904 | 11.826 | 19.198 | 19.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 334 | VAL | 0 | 0.012 | 0.010 | 12.601 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 335 | GLY | 0 | 0.031 | 0.003 | 9.223 | -1.116 | -1.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 336 | HIS | 0 | 0.084 | 0.055 | 5.620 | 1.014 | 1.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 337 | PRO | 0 | 0.040 | 0.021 | 7.774 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 338 | LEU | 0 | -0.003 | -0.013 | 5.482 | 2.439 | 2.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 339 | ASP | -1 | -0.765 | -0.848 | 5.573 | -38.592 | -38.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 340 | PRO | 0 | -0.044 | -0.031 | 6.511 | 3.485 | 3.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 341 | GLU | -1 | -0.891 | -0.950 | 8.361 | -20.309 | -20.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 342 | THR | 0 | -0.061 | -0.015 | 9.017 | 1.996 | 1.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 343 | GLU | -1 | -0.863 | -0.918 | 11.350 | -16.366 | -16.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 344 | VAL | 0 | -0.009 | 0.003 | 14.513 | 1.020 | 1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 345 | GLY | 0 | 0.028 | 0.010 | 12.602 | -1.594 | -1.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 346 | PRO | 0 | -0.108 | -0.043 | 11.581 | 1.045 | 1.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 347 | LEU | 0 | -0.006 | -0.013 | 14.368 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 348 | ILE | 0 | -0.010 | -0.011 | 16.826 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 349 | HIS | 0 | 0.058 | 0.025 | 17.974 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 350 | PRO | 0 | -0.007 | 0.002 | 18.147 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 351 | GLU | -1 | -0.887 | -0.952 | 20.414 | -12.152 | -12.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 352 | HIS | 0 | -0.036 | -0.021 | 22.061 | 0.782 | 0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 353 | LEU | 0 | -0.002 | 0.007 | 18.478 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 354 | GLN | 0 | -0.013 | -0.002 | 22.181 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 355 | ARG | 1 | 0.817 | 0.882 | 25.184 | 11.517 | 11.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 356 | VAL | 0 | -0.009 | -0.004 | 23.720 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 357 | LEU | 0 | 0.008 | -0.010 | 22.226 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 358 | GLY | 0 | 0.000 | 0.006 | 26.277 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 359 | TYR | 0 | -0.058 | -0.057 | 29.313 | 0.359 | 0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 360 | VAL | 0 | 0.001 | 0.014 | 25.739 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 361 | GLU | -1 | -0.836 | -0.918 | 28.863 | -10.376 | -10.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 362 | ALA | 0 | -0.086 | -0.035 | 31.310 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 363 | GLY | 0 | 0.073 | 0.026 | 32.820 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 364 | LYS | 1 | 0.825 | 0.884 | 28.765 | 10.936 | 10.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 365 | ARG | 1 | 0.889 | 0.954 | 33.660 | 9.361 | 9.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 366 | GLU | -1 | -0.798 | -0.893 | 36.389 | -8.456 | -8.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 367 | GLY | 0 | 0.013 | 0.010 | 37.751 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 368 | ALA | 0 | -0.019 | -0.001 | 34.614 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 369 | ARG | 1 | 0.890 | 0.946 | 34.759 | 8.363 | 8.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 370 | LEU | 0 | -0.020 | 0.001 | 27.189 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 371 | LEU | 0 | -0.031 | -0.016 | 29.987 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 372 | VAL | 0 | -0.004 | -0.014 | 23.459 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 373 | GLY | 0 | 0.037 | 0.027 | 22.655 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 374 | GLY | 0 | 0.016 | -0.010 | 23.638 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 375 | GLU | -1 | -0.905 | -0.947 | 21.110 | -13.557 | -13.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 376 | ARG | 1 | 0.932 | 0.956 | 16.312 | 17.392 | 17.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 377 | ALA | 0 | -0.009 | 0.000 | 14.877 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 378 | LYS | 1 | 0.882 | 0.926 | 14.892 | 14.495 | 14.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 379 | THR | 0 | -0.013 | -0.007 | 10.833 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 380 | SER | 0 | -0.035 | -0.036 | 6.628 | 2.419 | 2.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 381 | PHE | 0 | 0.032 | 0.007 | 8.683 | 1.017 | 1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 383 | GLY | 0 | 0.005 | 0.009 | 6.832 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 385 | ASP | -1 | -0.796 | -0.880 | 7.012 | -22.086 | -22.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 386 | LEU | 0 | -0.013 | -0.004 | 8.587 | -3.170 | -3.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 387 | SER | 0 | -0.114 | -0.087 | 10.947 | 1.238 | 1.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 388 | ARG | 1 | 0.913 | 0.961 | 10.301 | 23.730 | 23.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 389 | GLY | 0 | 0.062 | 0.060 | 12.228 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 390 | ASN | 0 | -0.058 | -0.015 | 12.980 | 1.789 | 1.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 391 | TYR | 0 | 0.029 | 0.015 | 9.020 | 0.608 | 0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 392 | LEU | 0 | -0.005 | 0.004 | 15.451 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 393 | LEU | 0 | -0.009 | 0.003 | 17.484 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 394 | PRO | 0 | 0.009 | 0.008 | 18.243 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 395 | THR | 0 | -0.022 | -0.007 | 21.434 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 396 | VAL | 0 | -0.014 | 0.000 | 24.879 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 397 | PHE | 0 | 0.021 | 0.003 | 28.387 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 398 | VAL | 0 | -0.017 | 0.001 | 31.763 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 399 | GLY | 0 | 0.009 | -0.013 | 35.289 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 400 | GLU | -1 | -0.864 | -0.945 | 37.823 | -7.294 | -7.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 401 | ASN | 0 | -0.046 | -0.035 | 39.809 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 402 | HIS | 0 | -0.034 | -0.025 | 41.259 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 403 | MET | 0 | -0.020 | 0.056 | 37.752 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 404 | LYS | 1 | 0.912 | 0.939 | 35.592 | 8.400 | 8.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 405 | ILE | 0 | -0.030 | -0.012 | 32.336 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 406 | ALA | 0 | -0.033 | -0.004 | 33.865 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 407 | GLN | 0 | -0.022 | -0.038 | 36.617 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 408 | GLU | -1 | -0.873 | -0.913 | 34.904 | -8.764 | -8.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 409 | GLU | -1 | -0.839 | -0.919 | 30.394 | -10.403 | -10.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 410 | ILE | 0 | -0.030 | -0.012 | 26.956 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 411 | PHE | 0 | -0.034 | -0.015 | 24.488 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 412 | GLY | 0 | 0.108 | 0.057 | 23.076 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 413 | PRO | 0 | -0.011 | 0.018 | 19.912 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 414 | VAL | 0 | -0.006 | -0.021 | 23.068 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 415 | LEU | 0 | -0.013 | 0.006 | 26.358 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 416 | VAL | 0 | -0.017 | -0.002 | 29.283 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 417 | ALA | 0 | 0.016 | 0.008 | 32.870 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 418 | ILE | 0 | -0.019 | -0.023 | 34.845 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 419 | PRO | 0 | 0.040 | 0.030 | 38.659 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 420 | PHE | 0 | -0.015 | -0.014 | 40.993 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 421 | LYS | 1 | 0.937 | 0.982 | 44.520 | 6.271 | 6.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 422 | ASP | -1 | -0.826 | -0.912 | 47.784 | -6.310 | -6.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 423 | GLU | -1 | -0.763 | -0.871 | 47.187 | -6.613 | -6.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 424 | GLU | -1 | -0.911 | -0.942 | 48.010 | -6.113 | -6.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 425 | GLU | -1 | -0.824 | -0.911 | 46.286 | -6.871 | -6.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 426 | ALA | 0 | -0.008 | 0.000 | 43.692 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 427 | LEU | 0 | 0.031 | 0.017 | 43.940 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 428 | ARG | 1 | 0.885 | 0.937 | 45.729 | 6.580 | 6.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 429 | LYS | 1 | 0.798 | 0.876 | 42.554 | 7.191 | 7.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 430 | ALA | 0 | 0.005 | 0.006 | 41.126 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 431 | ASN | 0 | 0.042 | 0.018 | 41.680 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 432 | ASP | -1 | -0.904 | -0.936 | 44.441 | -7.179 | -7.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 433 | THR | 0 | 0.028 | 0.021 | 39.136 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 434 | LYS | 1 | 0.927 | 0.970 | 37.646 | 8.577 | 8.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 435 | TYR | 0 | -0.045 | -0.035 | 34.919 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 436 | GLY | 0 | 0.104 | 0.043 | 39.156 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 437 | LEU | 0 | -0.033 | -0.014 | 33.114 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 438 | ALA | 0 | -0.025 | -0.019 | 34.621 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 439 | ALA | 0 | 0.056 | 0.028 | 36.772 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 440 | TYR | 0 | -0.068 | -0.045 | 31.889 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 441 | VAL | 0 | 0.046 | 0.029 | 36.819 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 442 | PHE | 0 | -0.005 | -0.004 | 33.149 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 443 | THR | 0 | -0.015 | -0.046 | 38.666 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 444 | ARG | 1 | 0.861 | 0.917 | 39.613 | 7.538 | 7.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 445 | ASP | -1 | -0.864 | -0.914 | 43.995 | -6.305 | -6.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 446 | LEU | 0 | 0.020 | 0.007 | 46.865 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 447 | GLU | -1 | -0.927 | -0.967 | 48.298 | -5.911 | -5.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 448 | ARG | 1 | 0.823 | 0.903 | 45.634 | 6.733 | 6.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 449 | ALA | 0 | -0.033 | -0.013 | 44.277 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 450 | HIS | 0 | -0.005 | -0.010 | 45.535 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 451 | ARG | 1 | 0.843 | 0.907 | 47.932 | 6.273 | 6.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 452 | LEU | 0 | 0.005 | -0.013 | 44.208 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 453 | ALA | 0 | -0.043 | -0.029 | 44.407 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 454 | LEU | 0 | -0.057 | -0.013 | 45.382 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 455 | GLU | -1 | -0.912 | -0.952 | 48.411 | -6.257 | -6.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 456 | LEU | 0 | -0.045 | -0.011 | 41.640 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 457 | GLU | -1 | -0.884 | -0.932 | 44.620 | -6.989 | -6.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 458 | ALA | 0 | -0.080 | -0.045 | 39.698 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 459 | GLY | 0 | -0.038 | -0.004 | 40.033 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 460 | MET | 0 | -0.072 | -0.023 | 35.844 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 461 | VAL | 0 | 0.037 | 0.017 | 38.937 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 462 | TYR | 0 | -0.032 | -0.012 | 35.201 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 463 | LEU | 0 | 0.039 | 0.013 | 37.828 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 464 | ASN | 0 | -0.055 | -0.038 | 36.917 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 465 | SER | 0 | -0.012 | -0.017 | 33.431 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 466 | HIS | 0 | 0.054 | 0.034 | 28.559 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 467 | ASN | 0 | -0.069 | -0.033 | 29.763 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 468 | VAL | 0 | -0.006 | 0.000 | 30.204 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 469 | ARG | 1 | 0.910 | 0.974 | 31.805 | 9.585 | 9.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 470 | HIS | 0 | 0.084 | 0.038 | 33.863 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 471 | LEU | 0 | 0.026 | 0.030 | 32.845 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 472 | PRO | 0 | -0.014 | -0.018 | 36.893 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 473 | THR | 0 | -0.065 | -0.044 | 38.545 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 474 | PRO | 0 | -0.011 | 0.008 | 39.458 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 475 | PHE | 0 | -0.010 | -0.026 | 32.796 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 476 | GLY | 0 | 0.037 | 0.001 | 37.701 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 477 | GLY | 0 | 0.032 | 0.015 | 38.570 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 478 | VAL | 0 | 0.033 | 0.031 | 39.669 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 479 | LYS | 1 | 0.886 | 0.945 | 41.468 | 7.205 | 7.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 480 | GLY | 0 | -0.004 | -0.001 | 40.415 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 481 | SER | 0 | -0.039 | -0.035 | 36.879 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 482 | GLY | 0 | -0.060 | -0.017 | 38.081 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 483 | ASP | -1 | -0.861 | -0.931 | 40.323 | -6.992 | -6.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 484 | ARG | 1 | 0.883 | 0.952 | 41.206 | 6.829 | 6.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 485 | ARG | 1 | 0.827 | 0.908 | 40.763 | 7.624 | 7.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 486 | GLU | -1 | -0.717 | -0.819 | 36.559 | -8.338 | -8.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 487 | GLY | 0 | 0.034 | 0.011 | 38.404 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 488 | GLY | 0 | -0.003 | -0.015 | 39.199 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 489 | THR | 0 | 0.041 | 0.006 | 41.748 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 490 | TYR | 0 | -0.021 | -0.001 | 42.984 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 491 | ALA | 0 | 0.060 | 0.044 | 40.603 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 492 | LEU | 0 | -0.017 | -0.001 | 42.585 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 493 | ASP | -1 | -0.836 | -0.881 | 45.894 | -6.500 | -6.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 494 | PHE | 0 | -0.070 | -0.031 | 40.809 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 495 | TYR | 0 | -0.017 | -0.049 | 38.147 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 496 | THR | 0 | -0.057 | -0.045 | 44.519 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 497 | ASP | -1 | -0.802 | -0.876 | 48.219 | -6.389 | -6.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 498 | LEU | 0 | -0.018 | -0.010 | 51.725 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 499 | LYS | 1 | 0.934 | 0.966 | 54.321 | 5.718 | 5.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 500 | THR | 0 | 0.016 | 0.004 | 57.653 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 501 | ILE | 0 | -0.057 | -0.023 | 60.278 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 502 | ALA | 0 | 0.024 | 0.006 | 63.485 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 503 | LEU | 0 | -0.014 | -0.004 | 67.156 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 504 | PRO | 0 | -0.009 | 0.010 | 70.283 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 505 | LEU | 0 | -0.025 | -0.023 | 71.829 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 506 | ARG | 1 | 0.819 | 0.896 | 75.476 | 4.192 | 4.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 507 | PRO | 0 | 0.005 | -0.007 | 78.276 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 508 | PRO | 0 | 0.034 | 0.039 | 76.481 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 509 | HIS | 0 | 0.014 | -0.006 | 79.363 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 510 | VAL | 0 | -0.005 | 0.008 | 78.107 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 511 | PRO | 0 | 0.041 | 0.017 | 78.930 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 512 | LYS | 1 | 0.834 | 0.910 | 81.866 | 3.890 | 3.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 513 | PHE | 0 | 0.060 | 0.020 | 81.396 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 514 | GLY | 0 | -0.027 | -0.011 | 84.778 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 515 | LYS | 0 | 0.036 | 0.038 | 86.157 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |