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: 67M1Z
Calculation Name: 6RTS-A-Xray547
Preferred Name:
Target Type:
Ligand Name: nicotinamide-adenine-dinucleotide | sulfate ion | acetate ion | glycerol
Ligand 3-letter code: NAD | SO4 | ACT | GOL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 6RTS
Chain ID: A
UniProt ID: O85725
Base Structure: X-ray
Registration Date: 2025-10-04
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 | 509 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9171756.081636 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8983420.427543 |
| FMO2-HF: Total energy | -188335.654093 |
| FMO2-MP2: Total energy | -188886.190589 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)
Summations of interaction energy for
fragment #1(A:3:THR)
| 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. |
| -169.459 | -166.228 | 0.503 | -1.79 | -1.943 | -0.01 |
Interaction energy analysis for fragmet #1(A:3:THR)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 5 | ALA | 0 | 0.002 | 0.009 | 3.849 | -0.602 | 1.407 | -0.020 | -1.018 | -0.971 | -0.003 |
| 370 | A | 372 | PHE | 0 | -0.020 | -0.023 | 2.604 | -3.954 | -2.740 | 0.524 | -0.762 | -0.976 | -0.007 |
| 371 | A | 373 | PRO | 0 | 0.037 | 0.015 | 4.980 | 2.267 | 2.275 | -0.001 | -0.010 | 0.004 | 0.000 |
| 4 | A | 6 | ILE | 0 | -0.055 | -0.026 | 6.467 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 7 | SER | 0 | -0.026 | -0.020 | 9.646 | 1.213 | 1.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 8 | GLY | 0 | 0.040 | 0.015 | 13.216 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | THR | 0 | 0.007 | -0.006 | 15.406 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | ASP | -1 | -0.893 | -0.940 | 18.255 | -15.063 | -15.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | GLU | -1 | -0.854 | -0.919 | 15.478 | -18.024 | -18.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | ILE | 0 | -0.011 | -0.007 | 15.539 | 0.804 | 0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | ARG | 1 | 0.867 | 0.929 | 19.757 | 12.302 | 12.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | ALA | 0 | 0.000 | 0.002 | 22.870 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | ARG | 1 | 0.830 | 0.890 | 19.438 | 15.653 | 15.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | ALA | 0 | 0.039 | 0.013 | 23.783 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | GLU | -1 | -0.813 | -0.887 | 25.445 | -10.488 | -10.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | GLN | 0 | 0.009 | 0.015 | 25.755 | 0.740 | 0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | ALA | 0 | 0.003 | 0.002 | 26.805 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 20 | LEU | 0 | 0.017 | 0.003 | 28.790 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | THR | 0 | -0.022 | -0.017 | 31.209 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | ARG | 1 | 0.792 | 0.887 | 28.613 | 11.177 | 11.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | CYS | 0 | -0.070 | -0.019 | 31.500 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | GLY | 0 | 0.033 | 0.024 | 34.426 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | VAL | 0 | -0.046 | -0.025 | 33.747 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | ASP | -1 | -0.842 | -0.922 | 35.742 | -8.236 | -8.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | LEU | 0 | 0.006 | -0.019 | 31.534 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | THR | 0 | -0.055 | -0.035 | 35.139 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | ALA | 0 | -0.033 | -0.007 | 38.108 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | VAL | 0 | -0.001 | 0.004 | 34.087 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | LYS | 1 | 0.829 | 0.916 | 30.126 | 10.054 | 10.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | GLY | 0 | -0.046 | -0.030 | 34.523 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | ASP | -1 | -0.961 | -0.978 | 34.336 | -8.589 | -8.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 34 | ALA | 0 | 0.011 | 0.019 | 34.704 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 35 | LEU | 0 | -0.010 | -0.004 | 30.946 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | THR | 0 | -0.017 | -0.009 | 26.948 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | ALA | 0 | 0.007 | 0.026 | 26.523 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | ARG | 1 | 0.877 | 0.926 | 19.049 | 14.675 | 14.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | THR | 0 | -0.018 | -0.018 | 17.544 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | PRO | 0 | -0.042 | -0.016 | 16.713 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | LEU | 0 | -0.024 | 0.004 | 13.696 | -1.169 | -1.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | THR | 0 | 0.046 | 0.000 | 12.541 | -1.762 | -1.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | GLY | 0 | -0.039 | -0.008 | 14.495 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | ALA | 0 | -0.025 | -0.006 | 16.975 | 0.987 | 0.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 45 | ASP | -1 | -0.844 | -0.933 | 19.588 | -12.504 | -12.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | LEU | 0 | -0.066 | -0.032 | 21.017 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | PHE | 0 | -0.031 | -0.046 | 24.408 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | GLY | 0 | 0.051 | 0.043 | 28.227 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | LEU | 0 | -0.013 | -0.024 | 30.375 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | ARG | 1 | 0.903 | 0.955 | 33.488 | 8.072 | 8.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | ALA | 0 | 0.009 | 0.003 | 35.801 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | GLN | 0 | -0.007 | 0.005 | 37.599 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | THR | 0 | 0.003 | -0.020 | 40.402 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | PRO | 0 | 0.024 | -0.021 | 42.667 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | GLU | -1 | -0.921 | -0.948 | 44.803 | -6.236 | -6.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | ASP | -1 | -0.854 | -0.915 | 43.781 | -7.062 | -7.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | VAL | 0 | -0.012 | 0.001 | 42.171 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | ASP | -1 | -0.809 | -0.888 | 44.862 | -6.559 | -6.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | ARG | 1 | 0.920 | 0.962 | 48.187 | 6.608 | 6.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | ALA | 0 | 0.020 | 0.014 | 44.901 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | VAL | 0 | 0.033 | 0.017 | 46.002 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | GLU | -1 | -0.831 | -0.913 | 48.264 | -5.853 | -5.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | ALA | 0 | -0.036 | 0.001 | 49.011 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | ALA | 0 | 0.045 | 0.025 | 47.134 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | HIS | 0 | 0.013 | 0.015 | 49.204 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | THR | 0 | -0.058 | -0.049 | 52.419 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | ALA | 0 | -0.023 | 0.002 | 50.399 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | PHE | 0 | 0.023 | 0.025 | 51.350 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | LEU | 0 | -0.065 | -0.035 | 52.847 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | THR | 0 | 0.005 | 0.011 | 55.304 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | TRP | 0 | 0.022 | 0.006 | 48.668 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | ARG | 1 | 0.923 | 0.968 | 53.772 | 5.594 | 5.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | THR | 0 | -0.083 | -0.057 | 55.302 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | THR | 0 | -0.009 | 0.012 | 53.897 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | PRO | 0 | 0.010 | -0.006 | 55.078 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | ALA | 0 | 0.070 | 0.041 | 52.300 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | PRO | 0 | 0.016 | -0.002 | 51.466 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 78 | VAL | 0 | -0.027 | -0.009 | 51.494 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | ARG | 1 | 0.787 | 0.908 | 49.567 | 6.099 | 6.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | GLY | 0 | 0.052 | 0.018 | 47.368 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 81 | ALA | 0 | -0.053 | -0.021 | 46.764 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 82 | LEU | 0 | 0.006 | 0.019 | 45.423 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | VAL | 0 | 0.004 | 0.010 | 41.939 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 84 | LYS | 1 | 0.949 | 0.976 | 42.228 | 6.798 | 6.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 85 | ARG | 1 | 0.786 | 0.883 | 42.520 | 7.267 | 7.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 86 | PHE | 0 | 0.046 | 0.011 | 36.533 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | GLY | 0 | 0.080 | 0.038 | 38.243 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | GLU | -1 | -0.897 | -0.943 | 37.894 | -7.558 | -7.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | LEU | 0 | -0.003 | 0.002 | 38.313 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | LEU | 0 | 0.003 | -0.008 | 33.707 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | THR | 0 | -0.044 | -0.041 | 33.588 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | GLU | -1 | -0.954 | -0.960 | 33.918 | -8.645 | -8.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | HIS | 1 | 0.812 | 0.887 | 32.668 | 9.084 | 9.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | LYS | 1 | 0.910 | 0.966 | 28.156 | 10.525 | 10.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | GLN | 0 | 0.006 | -0.008 | 25.934 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | ASP | -1 | -0.786 | -0.877 | 26.159 | -11.115 | -11.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | LEU | 0 | 0.044 | 0.008 | 27.004 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | ALA | 0 | 0.021 | 0.008 | 24.177 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | ASP | -1 | -0.783 | -0.853 | 22.438 | -14.388 | -14.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | LEU | 0 | -0.027 | -0.006 | 22.258 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | VAL | 0 | 0.029 | 0.015 | 23.096 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | THR | 0 | -0.047 | -0.029 | 17.568 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | ILE | 0 | -0.053 | -0.020 | 18.873 | -0.705 | -0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | GLU | -1 | -0.738 | -0.842 | 20.020 | -12.177 | -12.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | ALA | 0 | 0.009 | -0.002 | 21.365 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | GLY | 0 | -0.034 | -0.005 | 17.116 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | LYS | 1 | 0.850 | 0.934 | 16.480 | 12.108 | 12.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | ILE | 0 | 0.033 | 0.026 | 14.307 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | ARG | 1 | 0.889 | 0.925 | 16.907 | 15.329 | 15.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | SER | 0 | 0.023 | 0.003 | 18.852 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | GLU | -1 | -0.749 | -0.852 | 19.707 | -15.008 | -15.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | ALA | 0 | -0.009 | 0.008 | 21.262 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | LEU | 0 | -0.044 | -0.035 | 23.038 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | GLY | 0 | -0.006 | 0.002 | 24.502 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | GLU | -1 | -0.721 | -0.857 | 25.631 | -11.524 | -11.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | VAL | 0 | 0.017 | -0.009 | 27.455 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | GLN | 0 | -0.067 | -0.030 | 29.005 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | GLU | -1 | -0.803 | -0.903 | 30.264 | -9.858 | -9.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | MET | 0 | -0.055 | -0.023 | 31.499 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | ILE | 0 | -0.026 | 0.004 | 32.956 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | ASP | -1 | -0.795 | -0.887 | 33.369 | -9.195 | -9.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | ILE | 0 | -0.022 | -0.009 | 36.182 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | CYS | 0 | -0.067 | -0.029 | 37.875 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | ASP | -1 | -0.895 | -0.949 | 39.599 | -7.742 | -7.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | PHE | 0 | -0.020 | -0.008 | 40.383 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 126 | ALA | 0 | 0.016 | 0.008 | 42.078 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 127 | VAL | 0 | -0.003 | -0.015 | 43.970 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 128 | GLY | 0 | -0.006 | 0.022 | 45.249 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 129 | LEU | 0 | 0.007 | -0.004 | 44.507 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 130 | SER | 0 | -0.085 | -0.053 | 47.929 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 131 | ARG | 1 | 0.877 | 0.929 | 49.998 | 6.224 | 6.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 132 | GLN | 0 | -0.048 | -0.020 | 49.045 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 133 | LEU | 0 | 0.003 | 0.003 | 49.437 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 134 | TYR | 0 | 0.012 | 0.020 | 52.315 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 135 | GLY | 0 | 0.026 | 0.027 | 54.658 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 136 | ARG | 1 | 0.933 | 0.953 | 55.488 | 5.649 | 5.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 137 | THR | 0 | 0.014 | 0.005 | 60.312 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 138 | MET | 0 | -0.008 | 0.007 | 62.644 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 139 | PRO | 0 | 0.030 | 0.005 | 66.058 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 140 | THR | 0 | -0.014 | -0.015 | 68.940 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 141 | GLU | -1 | -0.900 | -0.942 | 71.589 | -4.384 | -4.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 142 | ARG | 1 | 0.922 | 0.973 | 72.532 | 4.462 | 4.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 143 | PRO | 0 | 0.060 | 0.016 | 76.433 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 144 | GLY | 0 | 0.031 | 0.027 | 78.675 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 145 | HIS | 0 | -0.028 | -0.030 | 74.051 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 146 | ARG | 1 | 0.889 | 0.918 | 66.975 | 4.727 | 4.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 147 | LEU | 0 | -0.010 | 0.003 | 66.280 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 148 | MET | 0 | 0.031 | 0.034 | 63.720 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 149 | GLU | -1 | -0.807 | -0.872 | 56.918 | -5.639 | -5.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 150 | THR | 0 | -0.002 | -0.021 | 59.366 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 151 | TRP | 0 | 0.027 | -0.008 | 52.393 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 152 | HIS | 0 | -0.066 | -0.040 | 55.786 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 153 | PRO | 0 | 0.012 | 0.023 | 52.723 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 154 | LEU | 0 | -0.077 | -0.035 | 49.373 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 155 | GLY | 0 | -0.007 | -0.030 | 51.217 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 156 | VAL | 0 | -0.020 | 0.006 | 46.467 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 157 | VAL | 0 | 0.023 | -0.003 | 42.801 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 158 | GLY | 0 | 0.020 | 0.009 | 42.795 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 159 | VAL | 0 | -0.019 | -0.011 | 36.693 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 160 | ILE | 0 | 0.009 | 0.006 | 35.019 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 161 | SER | 0 | 0.063 | 0.035 | 31.676 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 162 | ALA | 0 | 0.034 | 0.016 | 28.330 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 163 | PHE | 0 | -0.008 | -0.030 | 21.426 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 164 | ASN | 0 | -0.026 | -0.011 | 23.738 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 165 | PHE | 0 | -0.007 | -0.018 | 24.471 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 166 | PRO | 0 | -0.017 | 0.010 | 25.575 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 167 | VAL | 0 | 0.010 | -0.021 | 28.414 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 168 | ALA | 0 | 0.024 | 0.008 | 29.790 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 169 | VAL | 0 | 0.046 | 0.034 | 30.770 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 170 | TRP | 0 | -0.003 | 0.008 | 33.125 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 171 | ALA | 0 | 0.010 | 0.008 | 34.455 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 172 | TRP | 0 | -0.054 | -0.034 | 31.226 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 173 | ASN | 0 | -0.059 | -0.031 | 36.956 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 174 | ALA | 0 | 0.017 | 0.005 | 39.043 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 175 | ALA | 0 | 0.011 | 0.013 | 39.788 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 176 | VAL | 0 | 0.053 | 0.021 | 41.267 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 177 | ALA | 0 | 0.050 | 0.025 | 43.347 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 178 | LEU | 0 | -0.008 | 0.005 | 43.012 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 179 | VAL | 0 | 0.002 | -0.002 | 45.831 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 180 | CYS | 0 | -0.023 | -0.010 | 47.005 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 181 | GLY | 0 | -0.045 | -0.034 | 49.299 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 182 | ASP | -1 | -0.829 | -0.916 | 47.553 | -6.428 | -6.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 183 | THR | 0 | -0.061 | -0.054 | 46.884 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 184 | VAL | 0 | 0.003 | 0.007 | 40.493 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 185 | VAL | 0 | -0.006 | -0.002 | 42.173 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 186 | TRP | 0 | 0.008 | -0.011 | 32.511 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 187 | LYS | 1 | 0.792 | 0.889 | 33.270 | 9.402 | 9.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 188 | PRO | 0 | -0.007 | 0.013 | 31.577 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 189 | SER | 0 | 0.035 | 0.018 | 27.343 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 190 | GLU | -1 | -0.835 | -0.931 | 29.362 | -10.013 | -10.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 191 | LEU | 0 | -0.082 | -0.046 | 23.809 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 192 | THR | 0 | -0.041 | -0.015 | 24.743 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 193 | PRO | 0 | 0.037 | 0.030 | 27.124 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 194 | LEU | 0 | -0.030 | -0.026 | 25.832 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 195 | THR | 0 | 0.007 | -0.030 | 26.328 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 196 | ALA | 0 | 0.039 | 0.026 | 29.116 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 197 | LEU | 0 | -0.023 | -0.013 | 32.314 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 198 | ALA | 0 | 0.007 | -0.005 | 31.035 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 199 | CYS | 0 | -0.050 | -0.023 | 31.852 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 200 | ALA | 0 | -0.011 | -0.001 | 34.597 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 201 | ALA | 0 | 0.033 | 0.026 | 36.525 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 202 | LEU | 0 | 0.011 | 0.004 | 33.929 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 203 | LEU | 0 | -0.028 | -0.009 | 38.187 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 204 | ASP | -1 | -0.903 | -0.963 | 40.654 | -7.472 | -7.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 205 | LEU | 0 | -0.033 | -0.011 | 40.534 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 206 | ALA | 0 | 0.031 | 0.016 | 42.281 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 207 | ILE | 0 | -0.045 | -0.032 | 44.094 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 208 | ALA | 0 | -0.064 | -0.028 | 46.186 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 209 | ASP | -1 | -0.820 | -0.898 | 45.350 | -6.984 | -6.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 210 | ALA | 0 | -0.064 | -0.032 | 48.269 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 211 | GLY | 0 | -0.045 | -0.009 | 50.038 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 212 | ALA | 0 | -0.041 | -0.008 | 49.178 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 213 | PRO | 0 | -0.026 | -0.032 | 50.973 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 214 | LYS | 1 | 0.997 | 0.976 | 48.326 | 6.308 | 6.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 215 | GLY | 0 | 0.011 | 0.019 | 47.125 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 216 | LEU | 0 | -0.015 | -0.012 | 46.631 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 217 | ASN | 0 | 0.068 | 0.022 | 39.530 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 218 | GLN | 0 | -0.060 | -0.018 | 42.009 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 219 | VAL | 0 | 0.016 | 0.015 | 35.572 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 220 | VAL | 0 | -0.059 | -0.027 | 38.470 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 221 | VAL | 0 | 0.055 | 0.016 | 33.380 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 222 | GLY | 0 | 0.060 | 0.019 | 34.696 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 223 | ALA | 0 | 0.035 | 0.038 | 33.569 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 224 | ALA | 0 | 0.021 | -0.006 | 34.512 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 225 | ASP | -1 | -0.872 | -0.933 | 36.123 | -8.074 | -8.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 226 | VAL | 0 | -0.001 | -0.002 | 37.995 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 227 | GLY | 0 | 0.005 | 0.006 | 38.433 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 228 | GLU | -1 | -0.862 | -0.923 | 39.289 | -7.214 | -7.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 229 | ARG | 1 | 0.855 | 0.917 | 42.108 | 6.898 | 6.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 230 | LEU | 0 | -0.019 | -0.006 | 40.378 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 231 | VAL | 0 | -0.010 | 0.000 | 41.374 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 232 | ASP | -1 | -0.777 | -0.870 | 44.313 | -6.668 | -6.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 233 | SER | 0 | -0.002 | 0.006 | 47.248 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 234 | PRO | 0 | 0.012 | -0.015 | 49.182 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 235 | ARG | 1 | 0.829 | 0.914 | 51.069 | 5.899 | 5.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 236 | VAL | 0 | -0.001 | 0.019 | 45.449 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 237 | PRO | 0 | -0.027 | 0.005 | 48.785 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 238 | LEU | 0 | -0.005 | 0.007 | 44.338 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 239 | VAL | 0 | 0.009 | 0.008 | 41.263 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 240 | SER | 0 | -0.008 | 0.013 | 38.641 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 241 | ALA | 0 | -0.006 | -0.019 | 37.315 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 242 | THR | 0 | 0.014 | 0.016 | 31.469 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 243 | GLY | 0 | -0.010 | -0.017 | 31.268 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 244 | SER | 0 | 0.012 | 0.011 | 29.616 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 245 | THR | 0 | 0.060 | 0.017 | 32.087 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 246 | ARG | 1 | 0.889 | 0.930 | 30.767 | 10.250 | 10.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 247 | MET | 0 | 0.018 | 0.026 | 35.068 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 248 | GLY | 0 | 0.092 | 0.049 | 36.887 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 249 | ARG | 1 | 0.925 | 0.954 | 39.225 | 8.187 | 8.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 250 | ALA | 0 | -0.023 | 0.003 | 40.326 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 251 | VAL | 0 | 0.023 | -0.003 | 39.312 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 252 | GLY | 0 | 0.055 | 0.035 | 42.308 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 253 | PRO | 0 | -0.028 | -0.022 | 44.189 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 254 | ARG | 1 | 0.743 | 0.844 | 45.105 | 7.161 | 7.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 255 | VAL | 0 | 0.006 | 0.014 | 45.021 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 256 | ALA | 0 | 0.006 | 0.007 | 47.890 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 257 | ALA | 0 | -0.044 | -0.022 | 50.231 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 258 | ARG | 1 | 0.750 | 0.872 | 47.132 | 6.765 | 6.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 259 | PHE | 0 | -0.072 | -0.040 | 53.139 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 260 | GLY | 0 | 0.007 | 0.021 | 50.069 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 261 | ARG | 1 | 0.797 | 0.863 | 47.282 | 6.476 | 6.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 262 | THR | 0 | -0.019 | -0.026 | 43.273 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 263 | ILE | 0 | 0.002 | 0.017 | 39.496 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 264 | LEU | 0 | -0.028 | -0.026 | 38.910 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 265 | GLU | -1 | -0.817 | -0.906 | 34.330 | -8.714 | -8.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 266 | LEU | 0 | -0.075 | -0.031 | 33.964 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 267 | GLY | 0 | 0.068 | 0.024 | 30.746 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 268 | GLY | 0 | 0.013 | 0.001 | 29.609 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 269 | ASN | 0 | -0.079 | -0.056 | 28.475 | -0.672 | -0.672 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 270 | ASN | 0 | 0.000 | -0.011 | 27.299 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 271 | ALA | 0 | 0.012 | 0.013 | 27.869 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 272 | ALA | 0 | 0.005 | -0.003 | 27.834 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 273 | VAL | 0 | 0.022 | 0.018 | 29.813 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 274 | VAL | 0 | -0.032 | -0.025 | 27.983 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 275 | THR | 0 | 0.040 | 0.005 | 31.463 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 276 | PRO | 0 | 0.006 | -0.017 | 33.624 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 277 | SER | 0 | -0.010 | 0.009 | 35.357 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 278 | ALA | 0 | -0.025 | 0.002 | 31.130 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 279 | ASP | -1 | -0.820 | -0.898 | 29.195 | -10.735 | -10.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 280 | LEU | 0 | 0.026 | 0.010 | 27.039 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 281 | ASP | -1 | -0.883 | -0.938 | 24.744 | -12.685 | -12.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 282 | LEU | 0 | -0.037 | -0.016 | 24.466 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 283 | THR | 0 | -0.006 | -0.034 | 25.597 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 284 | VAL | 0 | -0.020 | -0.008 | 20.478 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 285 | ASN | 0 | -0.051 | -0.031 | 20.631 | -1.246 | -1.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 286 | ALA | 0 | -0.009 | 0.001 | 21.353 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 287 | ALA | 0 | 0.006 | -0.004 | 22.744 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 288 | VAL | 0 | 0.008 | -0.003 | 16.368 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 289 | PHE | 0 | 0.010 | 0.000 | 18.513 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 290 | ALA | 0 | -0.013 | -0.006 | 20.062 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 291 | ALA | 0 | 0.008 | 0.024 | 19.533 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 292 | ALA | 0 | -0.007 | -0.014 | 14.759 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 293 | GLY | 0 | 0.028 | 0.017 | 16.036 | -0.978 | -0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 294 | THR | 0 | -0.043 | -0.058 | 18.177 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 295 | ALA | 0 | -0.012 | 0.004 | 14.852 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 296 | GLY | 0 | 0.051 | 0.021 | 16.256 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 297 | GLN | 0 | -0.028 | -0.002 | 17.851 | 1.127 | 1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 298 | ARG | 1 | 0.867 | 0.924 | 20.759 | 14.849 | 14.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 299 | CYS | 0 | -0.006 | 0.021 | 24.147 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 300 | THR | 0 | 0.074 | 0.030 | 27.006 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 301 | THR | 0 | -0.039 | -0.009 | 21.571 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 302 | LEU | 0 | -0.037 | -0.002 | 23.292 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 303 | ARG | 1 | 0.853 | 0.930 | 22.478 | 12.366 | 12.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 304 | ARG | 1 | 0.764 | 0.890 | 24.778 | 9.900 | 9.900 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 305 | LEU | 0 | -0.009 | -0.013 | 24.448 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 306 | ILE | 0 | 0.000 | 0.010 | 27.442 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 307 | VAL | 0 | -0.005 | 0.001 | 28.229 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 308 | HIS | 0 | 0.030 | 0.015 | 30.867 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 309 | GLU | -1 | -0.846 | -0.935 | 32.771 | -8.517 | -8.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 310 | ASP | -1 | -0.924 | -0.961 | 33.493 | -8.512 | -8.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 311 | ILE | 0 | -0.075 | -0.036 | 30.616 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 312 | ALA | 0 | -0.015 | -0.004 | 29.324 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 313 | ASP | -1 | -0.816 | -0.893 | 27.193 | -11.163 | -11.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 314 | THR | 0 | 0.016 | 0.008 | 25.546 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 315 | VAL | 0 | 0.013 | 0.004 | 24.577 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 316 | VAL | 0 | 0.030 | 0.010 | 22.269 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 317 | GLU | -1 | -0.925 | -0.949 | 21.023 | -13.451 | -13.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 318 | ARG | 1 | 0.887 | 0.952 | 19.693 | 11.264 | 11.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 319 | LEU | 0 | 0.020 | 0.011 | 18.805 | -0.880 | -0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 320 | THR | 0 | -0.012 | -0.016 | 16.812 | -1.120 | -1.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 321 | ALA | 0 | 0.001 | 0.002 | 15.115 | -1.505 | -1.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 322 | ALA | 0 | 0.019 | 0.011 | 14.109 | -1.578 | -1.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 323 | PHE | 0 | 0.021 | -0.005 | 13.200 | -1.565 | -1.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 324 | GLU | -1 | -0.910 | -0.963 | 10.616 | -24.172 | -24.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 325 | ARG | 1 | 0.794 | 0.898 | 9.048 | 18.603 | 18.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 326 | LEU | 0 | 0.000 | 0.021 | 10.115 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 327 | PRO | 0 | -0.013 | 0.013 | 7.072 | -4.352 | -4.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 328 | ILE | 0 | 0.008 | 0.000 | 6.316 | 3.188 | 3.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 329 | GLY | 0 | -0.004 | -0.014 | 5.779 | -8.615 | -8.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 330 | ASP | -1 | -0.723 | -0.842 | 7.984 | -20.296 | -20.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 331 | PRO | 0 | 0.006 | 0.022 | 10.931 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 332 | PHE | 0 | -0.028 | -0.032 | 14.157 | 1.802 | 1.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 333 | GLN | 0 | -0.052 | -0.012 | 10.574 | 1.327 | 1.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 334 | ASP | -1 | -0.898 | -0.949 | 13.643 | -18.928 | -18.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 335 | THR | 0 | -0.057 | -0.034 | 10.097 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 336 | THR | 0 | -0.088 | -0.044 | 10.267 | -2.730 | -2.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 337 | LEU | 0 | -0.011 | 0.000 | 10.996 | 2.108 | 2.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 338 | VAL | 0 | -0.030 | -0.018 | 10.542 | 1.699 | 1.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 339 | GLY | 0 | 0.079 | 0.036 | 10.692 | -2.486 | -2.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 340 | PRO | 0 | -0.074 | -0.033 | 12.379 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 341 | LEU | 0 | 0.006 | 0.000 | 13.356 | 1.562 | 1.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 342 | VAL | 0 | 0.009 | 0.004 | 16.212 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 343 | ASN | 0 | -0.005 | -0.025 | 18.680 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 344 | GLU | -1 | -0.802 | -0.895 | 18.050 | -15.705 | -15.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 345 | ALA | 0 | -0.036 | -0.015 | 19.052 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 346 | ALA | 0 | -0.024 | -0.009 | 19.354 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 347 | PHE | 0 | 0.044 | 0.013 | 14.049 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 348 | GLY | 0 | 0.030 | 0.016 | 17.944 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 349 | ARG | 1 | 0.977 | 0.989 | 20.731 | 12.489 | 12.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 350 | MET | 0 | 0.004 | 0.020 | 15.081 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 351 | ARG | 1 | 0.824 | 0.909 | 15.309 | 18.552 | 18.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 352 | GLU | -1 | -0.872 | -0.945 | 19.783 | -12.361 | -12.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 353 | ALA | 0 | -0.013 | -0.004 | 22.656 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 354 | VAL | 0 | 0.024 | 0.007 | 18.547 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 355 | GLU | -1 | -0.934 | -0.958 | 21.413 | -13.906 | -13.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 356 | ARG | 1 | 0.756 | 0.848 | 24.015 | 11.163 | 11.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 357 | ALA | 0 | -0.007 | 0.004 | 24.084 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 358 | THR | 0 | -0.030 | -0.031 | 22.720 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 359 | ALA | 0 | -0.032 | -0.007 | 25.861 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 360 | GLU | -1 | -0.845 | -0.917 | 29.024 | -9.834 | -9.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 361 | GLY | 0 | 0.003 | -0.003 | 29.750 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 362 | GLY | 0 | 0.007 | -0.001 | 26.435 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 363 | THR | 0 | -0.043 | -0.032 | 22.937 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 364 | LEU | 0 | -0.011 | -0.002 | 16.860 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 365 | CYS | 0 | -0.083 | -0.039 | 19.448 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 366 | ALA | 0 | 0.042 | 0.016 | 14.436 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 367 | GLY | 0 | -0.008 | 0.000 | 12.150 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 368 | GLY | 0 | 0.027 | 0.008 | 13.180 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 369 | GLU | -1 | -0.870 | -0.916 | 10.767 | -21.289 | -21.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 370 | ARG | 1 | 0.832 | 0.912 | 9.602 | 21.959 | 21.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 371 | GLN | 0 | -0.063 | -0.040 | 5.101 | -6.717 | -6.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 374 | ASP | -1 | -0.896 | -0.956 | 6.116 | -34.856 | -34.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 375 | ALA | 0 | -0.030 | -0.012 | 5.486 | 1.742 | 1.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 376 | ALA | 0 | 0.004 | -0.004 | 7.639 | 2.069 | 2.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 377 | PRO | 0 | 0.018 | 0.017 | 10.461 | 0.882 | 0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 378 | GLY | 0 | 0.031 | 0.031 | 12.988 | 0.722 | 0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 379 | ALA | 0 | -0.008 | 0.014 | 11.403 | 0.950 | 0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 380 | TYR | 0 | -0.032 | -0.033 | 11.702 | -1.995 | -1.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 381 | TYR | 0 | 0.030 | 0.005 | 8.271 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 382 | VAL | 0 | 0.001 | -0.004 | 9.847 | -0.975 | -0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 383 | ARG | 1 | 0.834 | 0.916 | 5.836 | 36.083 | 36.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 384 | PRO | 0 | 0.008 | -0.001 | 10.651 | 1.288 | 1.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 385 | ALA | 0 | 0.018 | 0.017 | 14.290 | -0.627 | -0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 386 | LEU | 0 | -0.023 | 0.005 | 16.741 | 0.836 | 0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 387 | VAL | 0 | 0.019 | -0.007 | 18.981 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 388 | ARG | 1 | 0.864 | 0.933 | 22.098 | 11.672 | 11.672 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 389 | MET | 0 | -0.031 | -0.001 | 25.220 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 390 | PRO | 0 | -0.009 | 0.007 | 28.361 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 391 | ALA | 0 | 0.022 | 0.002 | 31.807 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 392 | GLN | 0 | -0.014 | -0.007 | 31.729 | -0.640 | -0.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 393 | THR | 0 | -0.045 | -0.045 | 30.856 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 394 | ALA | 0 | -0.011 | -0.008 | 32.253 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 395 | VAL | 0 | -0.025 | -0.011 | 26.686 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 396 | VAL | 0 | -0.008 | 0.006 | 27.976 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 397 | ARG | 1 | 0.929 | 0.969 | 29.231 | 8.911 | 8.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 398 | GLU | -1 | -0.851 | -0.889 | 29.524 | -10.197 | -10.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 399 | GLU | -1 | -0.850 | -0.930 | 27.052 | -11.414 | -11.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 400 | THR | 0 | -0.022 | -0.009 | 22.455 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 401 | PHE | 0 | -0.084 | -0.035 | 23.207 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 402 | ALA | 0 | 0.027 | 0.005 | 18.675 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 403 | PRO | 0 | 0.012 | 0.012 | 15.396 | 0.656 | 0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 404 | ILE | 0 | -0.027 | -0.013 | 17.390 | -0.959 | -0.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 405 | LEU | 0 | -0.016 | 0.001 | 20.105 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 406 | TYR | 0 | 0.034 | 0.003 | 21.847 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 407 | VAL | 0 | -0.017 | -0.015 | 23.370 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 408 | LEU | 0 | 0.007 | 0.009 | 26.171 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 409 | THR | 0 | -0.003 | -0.011 | 29.977 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 410 | TYR | 0 | -0.035 | -0.015 | 32.474 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 411 | ARG | 1 | 0.893 | 0.955 | 35.944 | 7.585 | 7.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 412 | ASP | -1 | -0.869 | -0.943 | 39.171 | -7.302 | -7.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 413 | LEU | 0 | -0.006 | -0.013 | 38.440 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 414 | ASP | -1 | -0.785 | -0.883 | 40.079 | -7.246 | -7.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 415 | GLU | -1 | -0.925 | -0.954 | 38.592 | -8.192 | -8.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 416 | ALA | 0 | 0.022 | -0.001 | 35.826 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 417 | ILE | 0 | 0.018 | 0.023 | 36.555 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 418 | ARG | 1 | 0.905 | 0.958 | 38.610 | 7.959 | 7.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 419 | LEU | 0 | -0.045 | -0.024 | 34.549 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 420 | ASN | 0 | 0.019 | -0.009 | 34.187 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 421 | ASN | 0 | 0.055 | 0.024 | 35.192 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 422 | GLU | -1 | -0.922 | -0.956 | 36.383 | -8.572 | -8.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 423 | VAL | 0 | -0.059 | -0.008 | 32.329 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 424 | PRO | 0 | 0.015 | 0.010 | 34.704 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 425 | GLN | 0 | 0.008 | -0.017 | 31.961 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 426 | GLY | 0 | 0.072 | 0.026 | 35.144 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 427 | LEU | 0 | -0.019 | 0.004 | 30.418 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 428 | SER | 0 | -0.033 | -0.028 | 30.596 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 429 | ALA | 0 | 0.045 | 0.024 | 31.874 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 430 | GLY | 0 | -0.010 | -0.001 | 31.753 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 431 | ILE | 0 | -0.013 | 0.014 | 32.649 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 432 | PHE | 0 | 0.003 | 0.001 | 27.966 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 433 | THR | 0 | 0.011 | -0.008 | 32.500 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 434 | ALA | 0 | -0.008 | 0.009 | 35.578 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 435 | ASP | -1 | -0.858 | -0.926 | 37.748 | -7.139 | -7.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 436 | GLN | 0 | -0.013 | -0.016 | 40.568 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 437 | SER | 0 | -0.008 | -0.005 | 43.037 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 438 | GLU | -1 | -0.871 | -0.952 | 38.791 | -8.197 | -8.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 439 | ALA | 0 | -0.008 | -0.003 | 39.102 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 440 | GLU | -1 | -0.912 | -0.961 | 40.099 | -7.224 | -7.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 441 | ARG | 1 | 0.840 | 0.899 | 42.815 | 7.177 | 7.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 442 | PHE | 0 | -0.011 | -0.002 | 34.753 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 443 | LEU | 0 | -0.001 | -0.004 | 38.019 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 444 | ALA | 0 | -0.001 | 0.028 | 41.579 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 445 | PRO | 0 | -0.060 | -0.035 | 44.191 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 446 | ASP | -1 | -0.960 | -0.983 | 46.039 | -6.771 | -6.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 447 | GLY | 0 | 0.027 | 0.023 | 42.210 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 448 | ALA | 0 | -0.032 | -0.022 | 37.262 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 449 | ASP | -1 | -0.836 | -0.911 | 38.417 | -8.161 | -8.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 450 | CYS | 0 | -0.105 | -0.044 | 35.593 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 451 | GLY | 0 | -0.017 | -0.006 | 37.270 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 452 | ILE | 0 | -0.028 | -0.013 | 33.066 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 453 | ALA | 0 | 0.027 | 0.010 | 35.375 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 454 | ASN | 0 | -0.041 | -0.023 | 31.269 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 455 | VAL | 0 | 0.044 | 0.005 | 34.717 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 456 | ASN | 0 | -0.068 | -0.047 | 31.667 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 457 | ILE | 0 | 0.013 | 0.010 | 28.688 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 458 | GLY | 0 | 0.042 | 0.016 | 26.687 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 459 | THR | 0 | 0.033 | 0.010 | 26.656 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 460 | SER | 0 | -0.075 | -0.034 | 25.010 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 461 | GLY | 0 | -0.027 | 0.007 | 27.272 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 462 | ALA | 0 | 0.029 | 0.011 | 29.905 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 463 | GLU | -1 | -0.936 | -0.968 | 31.505 | -9.118 | -9.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 464 | ILE | 0 | 0.032 | 0.020 | 33.986 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 465 | GLY | 0 | 0.036 | 0.025 | 36.447 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 466 | GLY | 0 | -0.010 | -0.009 | 37.953 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 467 | ALA | 0 | -0.042 | -0.014 | 38.523 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 468 | PHE | 0 | 0.045 | 0.018 | 31.243 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 469 | GLY | 0 | 0.085 | 0.032 | 35.683 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 470 | GLY | 0 | -0.033 | -0.029 | 36.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 471 | GLU | -1 | -0.814 | -0.892 | 37.101 | -7.432 | -7.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 472 | LYS | 1 | 0.789 | 0.881 | 37.390 | 8.182 | 8.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 473 | GLU | -1 | -0.948 | -0.979 | 37.065 | -8.347 | -8.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 474 | THR | 0 | -0.051 | -0.030 | 34.042 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 475 | GLY | 0 | -0.020 | -0.018 | 36.295 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 476 | GLY | 0 | 0.013 | 0.016 | 39.650 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 477 | GLY | 0 | -0.066 | -0.017 | 39.910 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 478 | ARG | 1 | 0.803 | 0.892 | 39.298 | 7.917 | 7.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 479 | GLU | -1 | -0.825 | -0.904 | 35.885 | -8.668 | -8.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 480 | SER | 0 | -0.024 | -0.030 | 36.859 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 481 | GLY | 0 | 0.037 | 0.036 | 39.009 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 482 | SER | 0 | 0.004 | -0.011 | 41.040 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 483 | ASP | -1 | -0.965 | -0.995 | 44.267 | -6.658 | -6.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 484 | ALA | 0 | 0.075 | 0.044 | 42.703 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 485 | TRP | 0 | 0.054 | 0.018 | 44.639 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 486 | ARG | 1 | 0.790 | 0.890 | 46.419 | 6.274 | 6.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 487 | ALA | 0 | -0.002 | 0.010 | 45.063 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 488 | TYR | 0 | 0.006 | -0.014 | 40.692 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 489 | MET | 0 | -0.017 | 0.029 | 47.574 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 490 | ARG | 1 | 0.909 | 0.966 | 51.304 | 5.619 | 5.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 491 | ARG | 1 | 0.898 | 0.943 | 54.460 | 5.827 | 5.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 492 | ALA | 0 | -0.024 | -0.007 | 56.895 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 493 | THR | 0 | 0.020 | 0.003 | 60.657 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 494 | ASN | 0 | -0.013 | -0.007 | 63.419 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 495 | THR | 0 | 0.030 | 0.016 | 66.543 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 496 | VAL | 0 | -0.024 | -0.016 | 69.663 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 497 | ASN | 0 | 0.026 | 0.022 | 72.313 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 498 | TYR | 0 | -0.026 | -0.013 | 74.631 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 499 | SER | 0 | -0.032 | -0.028 | 78.446 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 500 | GLY | 0 | 0.006 | 0.010 | 81.168 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 501 | ARG | 1 | 0.921 | 0.975 | 82.393 | 3.881 | 3.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 502 | VAL | 0 | 0.048 | 0.022 | 79.864 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 503 | THR | 0 | -0.040 | -0.032 | 80.290 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 504 | LEU | 0 | 0.033 | 0.034 | 82.673 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 505 | ALA | 0 | 0.035 | 0.015 | 83.640 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 506 | GLN | 0 | -0.019 | -0.023 | 85.224 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 507 | GLY | 0 | -0.004 | 0.004 | 87.610 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 508 | VAL | 0 | -0.049 | -0.021 | 89.105 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 509 | ASP | -1 | -0.865 | -0.920 | 88.819 | -3.677 | -3.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 510 | PHE | 0 | -0.092 | -0.057 | 87.811 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 511 | SER | -1 | -0.983 | -0.986 | 90.106 | -3.488 | -3.488 | 0.000 | 0.000 | 0.000 | 0.000 |