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: 24G4R
Calculation Name: 1ECF-A-Xray547
Preferred Name:
Target Type:
Ligand Name: piperazine-n,n'-bis(2-ethanesulfonic acid)
Ligand 3-letter code: PIN
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1ECF
Chain ID: A
UniProt ID: P0AG16
Base Structure: X-ray
Registration Date: 2025-09-02
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 | 492 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9736786.035336 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9543441.271964 |
| FMO2-HF: Total energy | -193344.763372 |
| FMO2-MP2: Total energy | -193907.905697 |
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:CYS)
Summations of interaction energy for
fragment #1(A:1:CYS)
| 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. |
| -67.936 | -70.396 | 48.017 | -18.515 | -27.043 | -0.031 |
Interaction energy analysis for fragmet #1(A:1:CYS)
| 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 | ILE | 0 | -0.040 | -0.017 | 3.822 | 3.332 | 5.225 | -0.007 | -0.925 | -0.961 | 0.002 |
| 26 | A | 26 | ARG | 1 | 0.755 | 0.833 | 2.995 | 13.666 | 15.175 | 0.057 | -0.629 | -0.937 | -0.001 |
| 27 | A | 27 | GLY | 0 | 0.017 | -0.007 | 1.914 | -26.233 | -26.028 | 7.225 | -4.123 | -3.307 | -0.060 |
| 28 | A | 28 | GLN | 0 | -0.031 | -0.015 | 4.191 | 0.962 | 1.034 | -0.001 | -0.025 | -0.046 | 0.000 |
| 71 | A | 71 | HIS | 0 | -0.062 | -0.037 | 2.548 | -9.580 | -8.903 | 3.640 | -1.310 | -3.008 | 0.012 |
| 72 | A | 72 | VAL | 0 | 0.010 | 0.011 | 3.581 | 0.114 | 0.522 | 0.005 | -0.148 | -0.266 | 0.000 |
| 73 | A | 73 | ARG | 1 | 0.831 | 0.895 | 2.260 | -19.141 | -18.465 | 10.848 | -5.796 | -5.728 | -0.010 |
| 74 | A | 74 | TYR | 0 | -0.051 | -0.058 | 2.231 | -16.263 | -26.769 | 20.107 | -3.601 | -6.000 | 0.044 |
| 75 | A | 75 | PRO | 0 | -0.059 | -0.024 | 3.548 | 8.164 | 8.626 | 0.576 | 0.342 | -1.381 | -0.004 |
| 76 | A | 76 | THR | 0 | 0.056 | 0.025 | 4.543 | -1.593 | -1.445 | 0.004 | -0.035 | -0.116 | 0.000 |
| 101 | A | 101 | ASN | 0 | 0.038 | 0.035 | 2.063 | -0.871 | 0.697 | 4.806 | -2.395 | -3.978 | -0.010 |
| 102 | A | 102 | GLY | 0 | 0.043 | -0.007 | 3.210 | -3.246 | -3.669 | 0.019 | 0.698 | -0.294 | -0.001 |
| 259 | A | 259 | PHE | 0 | -0.092 | -0.022 | 2.218 | -1.330 | -0.644 | 0.738 | -0.523 | -0.901 | -0.003 |
| 407 | A | 407 | ILE | 0 | -0.036 | 0.006 | 4.010 | -3.775 | -3.610 | 0.000 | -0.045 | -0.120 | 0.000 |
| 4 | A | 4 | VAL | 0 | 0.022 | 0.003 | 5.947 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | GLY | 0 | -0.003 | -0.006 | 9.681 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | ILE | 0 | -0.013 | -0.003 | 12.746 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | ALA | 0 | 0.012 | 0.004 | 16.377 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | GLY | 0 | 0.068 | 0.028 | 19.735 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | VAL | 0 | -0.030 | -0.028 | 22.150 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | MET | 0 | -0.069 | -0.027 | 24.303 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | PRO | 0 | -0.009 | -0.019 | 22.879 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | VAL | 0 | 0.034 | 0.028 | 17.842 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ASN | 0 | -0.025 | -0.004 | 17.110 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | GLN | 0 | -0.068 | -0.049 | 16.705 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | SER | 0 | 0.072 | 0.030 | 17.324 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | ILE | 0 | 0.022 | 0.012 | 11.924 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | TYR | 0 | -0.005 | -0.013 | 12.581 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ASP | -1 | -0.816 | -0.905 | 13.154 | -1.021 | -1.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ALA | 0 | 0.029 | 0.019 | 12.363 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | LEU | 0 | -0.022 | -0.011 | 7.277 | -0.631 | -0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | THR | 0 | -0.105 | -0.065 | 9.142 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | VAL | 0 | -0.045 | -0.019 | 11.402 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | LEU | 0 | 0.027 | 0.011 | 6.747 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | GLN | 0 | 0.005 | 0.016 | 6.307 | -1.593 | -1.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | HIS | 0 | -0.052 | -0.042 | 6.967 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ASP | -1 | -0.807 | -0.861 | 6.486 | 5.793 | 5.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | ALA | 0 | 0.022 | 0.014 | 6.790 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ALA | 0 | 0.023 | 0.029 | 6.538 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | GLY | 0 | 0.005 | -0.021 | 8.172 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ILE | 0 | -0.018 | 0.000 | 9.268 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ILE | 0 | -0.035 | -0.027 | 12.030 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | THR | 0 | 0.027 | -0.005 | 14.453 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ILE | 0 | 0.027 | 0.020 | 17.603 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ASP | -1 | -0.792 | -0.889 | 20.758 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ALA | 0 | 0.019 | -0.008 | 23.888 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ASN | 0 | -0.099 | -0.044 | 26.878 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | ASN | 0 | 0.023 | 0.020 | 24.979 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | CYS | 0 | -0.056 | -0.027 | 23.861 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | PHE | 0 | 0.044 | 0.023 | 18.111 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | ARG | 1 | 0.765 | 0.889 | 19.254 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | LEU | 0 | 0.048 | 0.027 | 13.150 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ARG | 1 | 0.800 | 0.896 | 14.697 | -1.234 | -1.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | LYS | 1 | 0.839 | 0.903 | 10.761 | -3.860 | -3.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ALA | 0 | -0.067 | -0.027 | 11.587 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | ASN | 0 | 0.064 | 0.016 | 11.027 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | GLY | 0 | -0.027 | -0.013 | 10.995 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | LEU | 0 | 0.003 | 0.006 | 10.238 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | VAL | 0 | 0.032 | 0.007 | 9.311 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | SER | 0 | -0.050 | -0.040 | 11.873 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ASP | -1 | -0.894 | -0.936 | 14.567 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | VAL | 0 | -0.076 | -0.015 | 11.419 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | PHE | 0 | -0.018 | -0.009 | 11.207 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | GLU | -1 | -0.713 | -0.818 | 16.598 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | ALA | 0 | 0.043 | 0.012 | 20.240 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ARG | 1 | 0.804 | 0.858 | 22.647 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | HIS | 0 | -0.045 | -0.021 | 18.339 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | MET | 0 | 0.046 | 0.026 | 17.770 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | GLN | 0 | -0.017 | -0.004 | 20.220 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | ARG | 1 | 0.902 | 0.940 | 19.023 | -0.834 | -0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | LEU | 0 | -0.049 | 0.007 | 16.051 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | GLN | 0 | -0.014 | -0.019 | 19.812 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | GLY | 0 | 0.094 | 0.033 | 21.321 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ASN | 0 | -0.018 | 0.004 | 21.431 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | MET | 0 | 0.025 | 0.036 | 18.109 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | GLY | 0 | 0.014 | -0.016 | 15.838 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ILE | 0 | -0.013 | 0.000 | 10.587 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | GLY | 0 | -0.002 | -0.009 | 9.216 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ALA | 0 | 0.017 | 0.010 | 7.123 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | GLY | 0 | 0.019 | 0.012 | 10.263 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | SER | 0 | -0.036 | -0.004 | 6.614 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | SER | 0 | -0.003 | -0.011 | 7.274 | 1.768 | 1.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | SER | 0 | -0.019 | -0.026 | 9.804 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ALA | 0 | -0.025 | -0.010 | 10.740 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | SER | 0 | -0.044 | -0.019 | 9.792 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | GLU | -1 | -0.856 | -0.920 | 11.188 | 3.451 | 3.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ALA | 0 | 0.016 | 0.014 | 8.281 | 1.115 | 1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | GLN | 0 | 0.047 | 0.040 | 4.904 | -4.679 | -4.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | PRO | 0 | 0.045 | 0.003 | 7.771 | -0.492 | -0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | PHE | 0 | 0.014 | 0.017 | 8.909 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | TYR | 0 | -0.001 | -0.013 | 11.971 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | VAL | 0 | 0.019 | 0.018 | 15.600 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ASN | 0 | 0.001 | -0.003 | 18.953 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | SER | 0 | -0.006 | 0.022 | 22.214 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | PRO | 0 | 0.066 | 0.036 | 22.500 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | TYR | 0 | 0.029 | -0.010 | 22.959 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | GLY | 0 | -0.007 | 0.018 | 21.545 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ILE | 0 | -0.012 | -0.005 | 16.383 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | THR | 0 | -0.063 | -0.046 | 13.353 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | 0.021 | 0.003 | 9.335 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | ALA | 0 | -0.012 | 0.002 | 6.504 | 0.825 | 0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | HIS | 1 | 0.842 | 0.909 | 5.804 | -8.293 | -8.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ASN | 0 | -0.102 | -0.054 | 5.895 | 4.151 | 4.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | LEU | 0 | -0.013 | 0.003 | 8.726 | -1.138 | -1.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | THR | 0 | 0.007 | -0.038 | 12.187 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ASN | 0 | -0.036 | -0.034 | 15.342 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | ALA | 0 | 0.041 | 0.017 | 13.654 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | HIS | 0 | -0.025 | -0.006 | 15.759 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | GLU | -1 | -0.800 | -0.906 | 18.587 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | LEU | 0 | -0.010 | -0.004 | 16.231 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ARG | 1 | 0.985 | 0.996 | 17.249 | -2.071 | -2.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | LYS | 1 | 0.841 | 0.912 | 19.574 | -0.934 | -0.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | LYS | 1 | 0.903 | 0.947 | 22.862 | -0.916 | -0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | LEU | 0 | -0.011 | -0.005 | 18.613 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | PHE | 0 | -0.008 | 0.007 | 22.809 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | GLU | -1 | -0.886 | -0.931 | 24.828 | 0.765 | 0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | GLU | -1 | -0.931 | -0.973 | 26.694 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | LYS | 1 | 0.871 | 0.927 | 24.326 | -0.866 | -0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ARG | 1 | 0.875 | 0.958 | 26.760 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | ARG | 1 | 0.846 | 0.915 | 21.019 | -1.238 | -1.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | HIS | 0 | -0.025 | -0.022 | 20.978 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ILE | 0 | -0.040 | -0.018 | 15.778 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | ASN | 0 | -0.041 | -0.022 | 17.182 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | THR | 0 | -0.068 | -0.049 | 12.661 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | THR | 0 | -0.049 | -0.050 | 12.524 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | SER | 0 | 0.017 | 0.012 | 8.003 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ASP | -1 | -0.740 | -0.897 | 8.168 | 6.773 | 6.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | SER | 0 | 0.001 | 0.014 | 7.312 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | GLU | -1 | -0.764 | -0.842 | 9.704 | 2.365 | 2.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | ILE | 0 | -0.029 | -0.012 | 12.810 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | LEU | 0 | 0.010 | 0.003 | 9.953 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | LEU | 0 | -0.020 | 0.003 | 13.028 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | ASN | 0 | 0.036 | 0.004 | 14.613 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | ILE | 0 | -0.033 | 0.000 | 16.933 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | PHE | 0 | 0.034 | 0.014 | 15.908 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | ALA | 0 | -0.007 | -0.013 | 18.176 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | SER | 0 | -0.049 | -0.031 | 20.323 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | GLU | -1 | -0.899 | -0.957 | 21.599 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | LEU | 0 | -0.004 | -0.008 | 20.052 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | ASP | -1 | -0.937 | -0.969 | 23.838 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | ASN | 0 | -0.053 | -0.006 | 26.426 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | PHE | 0 | -0.032 | -0.001 | 25.693 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | ARG | 1 | 0.857 | 0.903 | 30.280 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | HIS | 0 | -0.041 | -0.004 | 31.122 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | TYR | 0 | 0.005 | 0.014 | 28.263 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | PRO | 0 | 0.011 | 0.004 | 28.957 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | LEU | 0 | -0.042 | -0.034 | 25.012 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | GLU | -1 | -0.878 | -0.945 | 27.873 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | ALA | 0 | 0.029 | 0.010 | 25.353 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | ASP | -1 | -0.819 | -0.895 | 25.132 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | ASN | 0 | -0.029 | -0.011 | 26.663 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | ILE | 0 | 0.044 | 0.033 | 20.990 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | PHE | 0 | 0.010 | -0.011 | 20.726 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | ALA | 0 | 0.000 | 0.003 | 22.495 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | ALA | 0 | 0.031 | 0.020 | 21.770 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | ILE | 0 | 0.005 | 0.011 | 16.901 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | ALA | 0 | 0.003 | -0.002 | 19.217 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | ALA | 0 | -0.035 | -0.001 | 21.809 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | THR | 0 | 0.018 | -0.020 | 16.042 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | ASN | 0 | -0.015 | -0.016 | 16.490 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | ARG | 1 | 0.783 | 0.883 | 18.547 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | LEU | 0 | -0.039 | 0.002 | 19.931 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | ILE | 0 | -0.026 | -0.015 | 13.201 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | ARG | 1 | 0.854 | 0.909 | 16.158 | -0.955 | -0.955 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | GLY | 0 | 0.012 | 0.021 | 12.924 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | ALA | 0 | -0.008 | 0.003 | 9.774 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | TYR | 0 | -0.073 | -0.089 | 7.853 | 1.040 | 1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | ALA | 0 | 0.059 | 0.070 | 6.668 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | CYS | 0 | -0.060 | -0.037 | 6.868 | 1.340 | 1.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | VAL | 0 | 0.035 | 0.022 | 8.693 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | ALA | 0 | 0.006 | -0.010 | 10.665 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | MET | 0 | -0.033 | 0.010 | 13.429 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | ILE | 0 | -0.007 | 0.000 | 16.738 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | ILE | 0 | 0.022 | 0.006 | 20.112 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | GLY | 0 | -0.009 | 0.014 | 22.599 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | HIS | 0 | -0.076 | -0.025 | 23.104 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | GLY | 0 | 0.050 | 0.020 | 21.482 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | MET | 0 | -0.025 | -0.008 | 15.424 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | VAL | 0 | -0.024 | -0.013 | 15.407 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | ALA | 0 | 0.004 | -0.001 | 12.971 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | PHE | 0 | 0.005 | -0.003 | 12.502 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | ARG | 1 | 0.766 | 0.847 | 11.661 | 1.729 | 1.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | ASP | -1 | -0.729 | -0.866 | 11.405 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | PRO | 0 | 0.033 | -0.005 | 13.720 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | ASN | 0 | 0.006 | 0.009 | 15.676 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | GLY | 0 | 0.035 | 0.018 | 14.297 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | ILE | 0 | -0.044 | -0.003 | 10.000 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | ARG | 1 | 0.758 | 0.803 | 5.411 | 4.770 | 4.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | PRO | 0 | -0.011 | 0.022 | 6.915 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | LEU | 0 | -0.022 | -0.033 | 8.715 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | VAL | 0 | -0.014 | 0.014 | 11.174 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | LEU | 0 | 0.002 | -0.008 | 14.047 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | GLY | 0 | 0.047 | 0.016 | 16.917 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | LYS | 1 | 0.772 | 0.861 | 19.343 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | ARG | 1 | 0.854 | 0.909 | 21.794 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | ASP | -1 | -0.810 | -0.868 | 24.208 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | ILE | 0 | -0.082 | -0.037 | 25.652 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | ASP | -1 | -0.784 | -0.884 | 29.412 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | GLU | -1 | -0.922 | -0.964 | 32.134 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | ASN | 0 | -0.107 | -0.050 | 33.511 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | ARG | 1 | 0.794 | 0.891 | 28.955 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | THR | 0 | 0.019 | -0.002 | 24.984 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | GLU | -1 | -0.790 | -0.868 | 22.000 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | TYR | 0 | 0.034 | -0.004 | 19.977 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | MET | 0 | -0.058 | -0.011 | 14.143 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | VAL | 0 | 0.000 | 0.000 | 11.981 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | ALA | 0 | 0.022 | 0.004 | 10.247 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | SER | 0 | 0.010 | 0.011 | 6.198 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | GLU | -1 | -0.696 | -0.803 | 8.046 | -7.891 | -7.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | SER | 0 | 0.068 | 0.032 | 11.152 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | VAL | 0 | 0.054 | 0.039 | 12.269 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | ALA | 0 | -0.033 | -0.026 | 11.596 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | LEU | 0 | -0.006 | -0.012 | 13.733 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | ASP | -1 | -0.818 | -0.915 | 16.951 | -1.596 | -1.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | THR | 0 | -0.100 | -0.053 | 15.297 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | LEU | 0 | -0.076 | -0.024 | 16.053 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | GLY | 0 | -0.011 | 0.007 | 19.690 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | PHE | 0 | -0.038 | -0.028 | 19.088 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | ASP | -1 | -0.849 | -0.900 | 20.833 | -0.816 | -0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | PHE | 0 | 0.002 | -0.011 | 16.952 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | LEU | 0 | -0.068 | -0.027 | 20.187 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | ARG | 1 | 0.759 | 0.827 | 19.658 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | ASP | -1 | -0.764 | -0.876 | 15.684 | -1.868 | -1.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | VAL | 0 | -0.042 | -0.017 | 14.307 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | ALA | 0 | 0.021 | 0.005 | 15.926 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | PRO | 0 | 0.053 | 0.013 | 16.256 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | GLY | 0 | -0.003 | 0.008 | 16.302 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | GLU | -1 | -0.818 | -0.855 | 17.602 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | ALA | 0 | 0.012 | -0.003 | 16.430 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | ILE | 0 | -0.029 | -0.022 | 16.834 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | TYR | 0 | 0.012 | -0.012 | 18.144 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | ILE | 0 | -0.014 | -0.006 | 18.693 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | THR | 0 | 0.006 | -0.012 | 21.495 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | GLU | -1 | -0.843 | -0.939 | 23.230 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | GLU | -1 | -0.902 | -0.941 | 24.822 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | GLY | 0 | -0.002 | 0.009 | 24.632 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | GLN | 0 | -0.031 | -0.015 | 25.709 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | LEU | 0 | -0.019 | -0.002 | 21.758 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | PHE | 0 | -0.016 | -0.012 | 23.503 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | THR | 0 | -0.025 | -0.014 | 21.417 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | ARG | 1 | 0.820 | 0.893 | 21.692 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | GLN | 0 | 0.019 | 0.014 | 20.628 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | CYS | 0 | -0.031 | -0.014 | 19.411 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | ALA | 0 | 0.017 | 0.011 | 19.393 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | ASP | -1 | -0.825 | -0.883 | 21.535 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | ASN | 0 | -0.088 | -0.050 | 23.073 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | PRO | 0 | -0.004 | 0.024 | 20.893 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | VAL | 0 | 0.002 | -0.006 | 19.888 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | SER | 0 | 0.003 | -0.010 | 18.032 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | ASN | 0 | -0.078 | -0.045 | 16.841 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | PRO | 0 | 0.065 | 0.042 | 13.269 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | CYS | -1 | -0.826 | -0.835 | 9.753 | -4.009 | -4.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | LEU | 0 | 0.007 | 0.009 | 11.712 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | PHE | 0 | 0.024 | -0.022 | 8.967 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | GLU | -1 | -0.698 | -0.837 | 6.302 | -11.185 | -11.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | TYR | 0 | 0.036 | -0.002 | 9.774 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | VAL | 0 | -0.014 | 0.007 | 13.206 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | TYR | 0 | -0.048 | -0.040 | 8.562 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | ALA | 0 | 0.015 | 0.018 | 7.247 | -1.497 | -1.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | ARG | 1 | 0.798 | 0.870 | 9.339 | 4.027 | 4.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | PRO | 0 | 0.000 | -0.006 | 11.843 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | ASP | -1 | -0.783 | -0.884 | 15.269 | -2.491 | -2.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | SER | 0 | -0.033 | -0.038 | 11.757 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | PHE | 0 | -0.014 | -0.008 | 14.910 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | ILE | 0 | 0.000 | -0.004 | 10.529 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | ASP | -1 | -0.771 | -0.860 | 14.708 | -1.637 | -1.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | LYS | 1 | 0.826 | 0.913 | 17.204 | 1.020 | 1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | ILE | 0 | 0.001 | 0.023 | 17.290 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | SER | 0 | 0.013 | 0.016 | 17.264 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | VAL | 0 | 0.000 | -0.008 | 13.098 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | TYR | 0 | -0.071 | -0.035 | 16.275 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | SER | 0 | 0.008 | 0.008 | 18.900 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | ALA | 0 | 0.048 | 0.041 | 17.836 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | ARG | 1 | 0.800 | 0.894 | 11.666 | 3.666 | 3.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | VAL | 0 | 0.004 | 0.005 | 19.492 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | ASN | 0 | -0.049 | -0.028 | 22.751 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | MET | 0 | -0.042 | -0.020 | 16.583 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | GLY | 0 | 0.032 | 0.017 | 22.510 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | THR | 0 | -0.053 | -0.055 | 24.715 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | LYS | 1 | 0.790 | 0.898 | 25.394 | 0.857 | 0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | LEU | 0 | 0.023 | 0.014 | 23.674 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | GLY | 0 | 0.016 | 0.002 | 26.947 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | GLU | -1 | -0.930 | -0.977 | 29.810 | -0.646 | -0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | LYS | 1 | 0.759 | 0.882 | 27.633 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | ILE | 0 | -0.017 | -0.019 | 27.990 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | ALA | 0 | -0.016 | -0.017 | 32.048 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | ARG | 1 | 0.854 | 0.937 | 31.027 | 0.594 | 0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | GLU | -1 | -0.839 | -0.923 | 32.324 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | TRP | 0 | -0.084 | -0.060 | 29.872 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | GLU | -1 | -0.918 | -0.940 | 36.140 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | ASP | -1 | -0.935 | -0.964 | 39.127 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | LEU | 0 | -0.090 | -0.040 | 34.980 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | ASP | -1 | -0.910 | -0.946 | 38.758 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | ILE | 0 | -0.010 | -0.016 | 33.410 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | ASP | -1 | -0.842 | -0.916 | 36.602 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | VAL | 0 | -0.092 | -0.055 | 32.250 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | VAL | 0 | 0.049 | 0.039 | 27.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | ILE | 0 | -0.067 | -0.031 | 26.528 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | PRO | 0 | 0.012 | 0.020 | 22.455 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | ILE | 0 | -0.007 | -0.007 | 19.358 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | PRO | 0 | -0.055 | -0.027 | 19.570 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 303 | GLU | -1 | -0.910 | -0.956 | 15.228 | -2.136 | -2.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 304 | THR | 0 | 0.019 | -0.024 | 13.120 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 305 | SER | 0 | 0.058 | 0.031 | 16.286 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 306 | CYS | 0 | -0.088 | -0.036 | 19.660 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 307 | ASP | -1 | -0.787 | -0.898 | 21.146 | -1.350 | -1.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 308 | ILE | 0 | 0.013 | 0.020 | 18.187 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 309 | ALA | 0 | 0.015 | -0.005 | 22.791 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 310 | LEU | 0 | -0.043 | -0.019 | 25.331 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 311 | GLU | -1 | -0.726 | -0.794 | 25.964 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 312 | ILE | 0 | 0.000 | 0.003 | 24.989 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 313 | ALA | 0 | -0.051 | -0.034 | 28.666 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 314 | ARG | 1 | 0.779 | 0.856 | 30.755 | 0.797 | 0.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 315 | ILE | 0 | -0.042 | -0.012 | 30.504 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 316 | LEU | 0 | -0.009 | -0.002 | 31.401 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 317 | GLY | 0 | -0.014 | 0.015 | 34.616 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 318 | LYS | 1 | 0.851 | 0.917 | 33.724 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 319 | PRO | 0 | -0.027 | -0.006 | 34.276 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 320 | TYR | 0 | 0.087 | 0.046 | 25.463 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 321 | ARG | 1 | 0.788 | 0.856 | 30.227 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 322 | GLN | 0 | 0.049 | 0.026 | 25.663 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 323 | GLY | 0 | 0.014 | -0.001 | 28.710 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 324 | PHE | 0 | -0.007 | -0.009 | 24.215 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 325 | VAL | 0 | -0.006 | -0.002 | 24.594 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 326 | LYS | 1 | 0.886 | 0.932 | 14.569 | 2.049 | 2.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 327 | ASN | 0 | -0.091 | -0.054 | 21.377 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 328 | ARG | 1 | 0.983 | 0.987 | 18.121 | 1.228 | 1.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 329 | TYR | 0 | 0.017 | 0.015 | 18.304 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 330 | VAL | 0 | -0.012 | -0.005 | 17.837 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 331 | GLY | 0 | 0.005 | 0.013 | 19.479 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 332 | ARG | 1 | 0.959 | 0.982 | 20.104 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 333 | THR | 0 | -0.005 | -0.007 | 21.436 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 334 | PHE | 0 | -0.004 | -0.018 | 23.920 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 335 | ILE | 0 | 0.047 | 0.025 | 24.900 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 336 | MET | 0 | -0.001 | 0.005 | 28.624 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 337 | PRO | 0 | 0.043 | 0.006 | 32.009 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 338 | GLY | 0 | 0.002 | 0.007 | 35.269 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 339 | GLN | 0 | -0.033 | -0.010 | 33.632 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 340 | GLN | 0 | 0.001 | -0.002 | 33.937 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 341 | LEU | 0 | 0.013 | 0.009 | 26.347 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 342 | ARG | 1 | 0.955 | 0.976 | 30.075 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 343 | ARG | 1 | 0.727 | 0.803 | 26.710 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 344 | LYS | 1 | 1.018 | 1.019 | 18.246 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 345 | SER | 0 | 0.005 | 0.001 | 23.984 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 346 | VAL | 0 | 0.054 | 0.035 | 20.747 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 347 | ARG | 1 | 1.022 | 1.008 | 22.389 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 348 | ARG | 1 | 0.862 | 0.930 | 22.180 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 349 | LYS | 1 | 0.984 | 0.993 | 16.009 | 0.892 | 0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 350 | LEU | 0 | 0.026 | 0.037 | 20.290 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 351 | ASN | 0 | -0.001 | -0.011 | 22.834 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 352 | ALA | 0 | 0.068 | 0.039 | 26.552 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 353 | ASN | 0 | 0.000 | -0.003 | 29.166 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 354 | ARG | 1 | 0.986 | 0.966 | 31.657 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 355 | ALA | 0 | -0.015 | 0.006 | 34.807 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 356 | GLU | -1 | -0.840 | -0.888 | 32.306 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 357 | PHE | 0 | 0.036 | 0.010 | 28.483 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 358 | ARG | 1 | 0.880 | 0.949 | 34.525 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 359 | ASP | -1 | -0.896 | -0.946 | 38.151 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 360 | LYS | 1 | 0.840 | 0.926 | 35.779 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 361 | ASN | 0 | -0.050 | -0.030 | 36.477 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 362 | VAL | 0 | -0.005 | -0.014 | 30.964 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 363 | LEU | 0 | 0.024 | 0.026 | 28.815 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 364 | LEU | 0 | -0.028 | -0.023 | 25.730 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 365 | VAL | 0 | 0.030 | 0.011 | 22.357 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 366 | ASP | -1 | -0.865 | -0.949 | 18.458 | -1.451 | -1.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 367 | ASP | -1 | -0.813 | -0.866 | 14.794 | -2.391 | -2.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 368 | SER | 0 | -0.013 | -0.031 | 14.750 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 369 | ILE | 0 | 0.006 | 0.001 | 17.106 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 370 | VAL | 0 | 0.038 | 0.027 | 13.389 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 371 | ARG | 1 | 0.946 | 0.970 | 13.653 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 372 | GLY | 0 | 0.054 | 0.048 | 19.141 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 373 | THR | 0 | 0.002 | -0.016 | 20.448 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 374 | THR | 0 | -0.037 | -0.017 | 17.587 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 375 | SER | 0 | 0.093 | 0.034 | 20.834 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 376 | GLU | -1 | -0.941 | -0.940 | 22.980 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 377 | GLN | 0 | 0.049 | 0.007 | 22.981 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 378 | ILE | 0 | -0.046 | -0.020 | 20.903 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 379 | ILE | 0 | 0.047 | 0.022 | 25.490 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 380 | GLU | -1 | -0.762 | -0.831 | 28.563 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 381 | MET | 0 | -0.059 | -0.041 | 26.090 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 382 | ALA | 0 | 0.015 | 0.013 | 29.273 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 383 | ARG | 1 | 0.820 | 0.893 | 30.890 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 384 | GLU | -1 | -0.982 | -0.985 | 31.961 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 385 | ALA | 0 | -0.106 | -0.051 | 32.554 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 386 | GLY | 0 | 0.000 | -0.007 | 34.506 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 387 | ALA | 0 | -0.006 | 0.006 | 33.895 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 388 | LYS | 1 | 0.823 | 0.931 | 35.905 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 389 | LYS | 1 | 0.916 | 0.972 | 36.098 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 390 | VAL | 0 | -0.015 | -0.021 | 29.748 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 391 | TYR | 0 | -0.009 | 0.007 | 30.932 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 392 | LEU | 0 | -0.039 | -0.020 | 23.324 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 393 | ALA | 0 | 0.044 | 0.021 | 25.462 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 394 | SER | 0 | -0.061 | -0.035 | 20.433 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 395 | ALA | 0 | 0.025 | 0.006 | 18.700 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 396 | ALA | 0 | 0.017 | 0.019 | 16.920 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 397 | PRO | 0 | 0.032 | 0.018 | 18.899 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 398 | GLU | -1 | -0.858 | -0.917 | 19.500 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 399 | ILE | 0 | -0.020 | -0.011 | 14.422 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 400 | ARG | 1 | 0.816 | 0.882 | 18.217 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 401 | PHE | 0 | -0.020 | 0.001 | 17.750 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 402 | PRO | 0 | 0.037 | 0.028 | 14.296 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 403 | ASN | 0 | 0.037 | 0.024 | 9.340 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 404 | VAL | 0 | 0.012 | 0.003 | 11.556 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 405 | TYR | 0 | -0.023 | -0.026 | 9.615 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 406 | GLY | 0 | 0.021 | 0.011 | 5.623 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 408 | ASP | -1 | -0.884 | -0.952 | 5.752 | 2.794 | 2.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 409 | MET | 0 | -0.029 | -0.013 | 7.280 | -0.778 | -0.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 410 | PRO | 0 | -0.076 | -0.020 | 11.077 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 411 | SER | 0 | 0.022 | 0.006 | 14.130 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 412 | ALA | 0 | 0.055 | 0.008 | 16.980 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 413 | THR | 0 | -0.011 | -0.007 | 19.416 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 414 | GLU | -1 | -0.893 | -0.945 | 17.496 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 415 | LEU | 0 | -0.040 | 0.000 | 15.323 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 416 | ILE | 0 | -0.005 | -0.003 | 19.302 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 417 | ALA | 0 | 0.055 | 0.017 | 21.679 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 418 | HIS | 0 | -0.057 | -0.029 | 21.431 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 419 | GLY | 0 | -0.024 | -0.009 | 23.371 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 420 | ARG | 1 | 0.825 | 0.920 | 25.200 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 421 | GLU | -1 | -0.859 | -0.924 | 27.561 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 422 | VAL | 0 | 0.035 | 0.003 | 27.147 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 423 | ASP | -1 | -0.792 | -0.864 | 29.003 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 424 | GLU | -1 | -0.821 | -0.906 | 30.097 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 425 | ILE | 0 | -0.001 | 0.000 | 24.415 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 426 | ARG | 1 | 0.794 | 0.872 | 27.589 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 427 | GLN | 0 | -0.081 | -0.052 | 29.611 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 428 | ILE | 0 | -0.035 | -0.004 | 26.900 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 429 | ILE | 0 | -0.065 | -0.038 | 24.581 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 430 | GLY | 0 | 0.044 | 0.028 | 27.778 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 431 | ALA | 0 | -0.011 | 0.004 | 28.997 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 432 | ASP | -1 | -0.811 | -0.897 | 31.096 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 433 | GLY | 0 | -0.015 | -0.010 | 32.010 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 434 | LEU | 0 | -0.041 | -0.022 | 24.880 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 435 | ILE | 0 | -0.002 | 0.014 | 27.302 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 436 | PHE | 0 | 0.040 | 0.011 | 21.500 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 437 | GLN | 0 | -0.013 | -0.010 | 21.811 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 438 | ASP | -1 | -0.792 | -0.883 | 23.720 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 439 | LEU | 0 | -0.011 | -0.025 | 19.739 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 440 | ASN | 0 | 0.006 | -0.003 | 22.515 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 441 | ASP | -1 | -0.789 | -0.878 | 24.849 | -0.779 | -0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 442 | LEU | 0 | -0.009 | -0.010 | 17.053 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 443 | ILE | 0 | -0.037 | -0.021 | 20.273 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 444 | ASP | -1 | -0.862 | -0.928 | 21.527 | -0.823 | -0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 445 | ALA | 0 | -0.035 | -0.018 | 21.653 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 446 | VAL | 0 | -0.019 | -0.008 | 16.959 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 447 | ARG | 1 | 0.881 | 0.938 | 19.941 | 0.783 | 0.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 448 | ALA | 0 | -0.032 | -0.009 | 22.394 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 449 | GLU | -1 | -0.877 | -0.936 | 21.049 | -1.189 | -1.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 450 | ASN | 0 | -0.032 | -0.033 | 20.540 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 451 | PRO | 0 | 0.020 | 0.012 | 22.921 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 452 | ASP | -1 | -0.889 | -0.939 | 23.627 | -0.699 | -0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 453 | ILE | 0 | -0.060 | -0.016 | 18.626 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 454 | GLN | 0 | -0.014 | -0.012 | 21.900 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 455 | GLN | 0 | -0.037 | -0.023 | 20.867 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 456 | PHE | 0 | 0.085 | 0.042 | 15.945 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 457 | GLU | -1 | -0.791 | -0.875 | 12.541 | -1.027 | -1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 458 | CYS | 0 | -0.033 | -0.032 | 14.804 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 459 | SER | 0 | -0.028 | -0.026 | 14.504 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 460 | VAL | 0 | -0.003 | -0.004 | 12.456 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 461 | PHE | 0 | 0.024 | -0.002 | 15.519 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 462 | ASN | 0 | 0.016 | -0.005 | 18.993 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 463 | GLY | 0 | 0.035 | 0.033 | 19.590 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 464 | VAL | 0 | -0.078 | -0.044 | 20.321 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 465 | TYR | 0 | -0.006 | -0.026 | 15.143 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 466 | VAL | 0 | 0.031 | 0.023 | 16.260 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 467 | THR | 0 | -0.034 | -0.025 | 15.763 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 468 | LYS | 1 | 0.873 | 0.934 | 18.925 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 469 | ASP | -1 | -0.779 | -0.820 | 18.667 | 0.711 | 0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 470 | VAL | 0 | -0.006 | 0.012 | 17.023 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 471 | ASP | -1 | -0.878 | -0.936 | 20.116 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 472 | GLN | 0 | -0.023 | -0.038 | 21.361 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 473 | GLY | 0 | 0.053 | 0.042 | 22.367 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 474 | TYR | 0 | -0.005 | -0.013 | 14.138 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 475 | LEU | 0 | -0.007 | -0.005 | 16.805 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 476 | ASP | -1 | -0.812 | -0.898 | 18.508 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 477 | PHE | 0 | -0.028 | -0.013 | 16.380 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 478 | LEU | 0 | 0.018 | 0.017 | 12.948 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 479 | ASP | -1 | -0.796 | -0.899 | 15.413 | 1.044 | 1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 480 | THR | 0 | -0.143 | -0.084 | 17.872 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 481 | LEU | 0 | 0.032 | 0.011 | 13.412 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 482 | ARG | 1 | 0.857 | 0.913 | 12.047 | -0.892 | -0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 483 | ASN | 0 | -0.030 | -0.011 | 15.231 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 484 | ASP | -1 | -0.936 | -0.965 | 17.361 | 1.447 | 1.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 485 | ASP | -1 | -0.766 | -0.878 | 11.623 | 4.061 | 4.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 486 | ALA | 0 | -0.049 | -0.016 | 14.892 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 487 | LYS | 1 | 0.904 | 0.939 | 17.117 | -1.269 | -1.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 488 | ALA | 0 | -0.009 | 0.000 | 15.676 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 489 | VAL | 0 | -0.013 | -0.020 | 13.344 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 490 | GLN | 0 | -0.055 | -0.029 | 16.515 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 491 | ARG | 1 | 0.858 | 0.949 | 19.837 | -1.148 | -1.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 492 | GLN | -1 | -0.950 | -0.959 | 15.796 | 1.052 | 1.052 | 0.000 | 0.000 | 0.000 | 0.000 |