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: 9L2J2
Calculation Name: 1J3B-B-Xray547
Preferred Name:
Target Type:
Ligand Name: phosphate ion
Ligand 3-letter code: PO4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1J3B
Chain ID: B
UniProt ID: Q5SLL5
Base Structure: X-ray
Registration Date: 2025-10-03
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 527 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -11143083.407001 |
|---|---|
| FMO2-HF: Nuclear repulsion | 10938843.330976 |
| FMO2-HF: Total energy | -204240.076025 |
| FMO2-MP2: Total energy | -204847.226106 |
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:2:GLN)
Summations of interaction energy for
fragment #1(A:2:GLN)
| 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. |
| -248.3 | -239.845 | 44.94 | -26.945 | -26.451 | -0.19 |
Interaction energy analysis for fragmet #1(A:2:GLN)
| 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 | 4 | LEU | 0 | 0.023 | 0.004 | 3.710 | 3.548 | 5.272 | -0.007 | -0.800 | -0.917 | 0.001 |
| 16 | A | 17 | TRP | 0 | 0.049 | 0.010 | 2.535 | -16.708 | -12.906 | 2.525 | -2.341 | -3.987 | -0.037 |
| 102 | A | 103 | ASP | -1 | -0.733 | -0.827 | 4.762 | -45.097 | -44.920 | -0.001 | -0.007 | -0.169 | 0.000 |
| 116 | A | 117 | ARG | 1 | 0.806 | 0.875 | 1.777 | 16.134 | 12.557 | 13.776 | -5.110 | -5.089 | 0.059 |
| 144 | A | 145 | VAL | 0 | -0.059 | -0.044 | 4.699 | -3.198 | -3.101 | -0.001 | -0.005 | -0.091 | 0.000 |
| 145 | A | 146 | GLU | -1 | -0.841 | -0.922 | 1.853 | -153.725 | -150.521 | 20.731 | -13.762 | -10.173 | -0.153 |
| 146 | A | 147 | ALA | 0 | 0.024 | 0.017 | 2.005 | -19.925 | -19.583 | 4.910 | -2.488 | -2.764 | -0.032 |
| 147 | A | 148 | PHE | 0 | -0.011 | 0.007 | 3.783 | 4.701 | 5.217 | 0.008 | -0.142 | -0.382 | 0.000 |
| 148 | A | 149 | VAL | 0 | 0.023 | 0.006 | 2.120 | -10.638 | -9.255 | 2.975 | -2.020 | -2.337 | -0.030 |
| 149 | A | 150 | PRO | 0 | -0.042 | -0.015 | 3.457 | 1.648 | 2.435 | 0.024 | -0.270 | -0.542 | 0.002 |
| 4 | A | 5 | GLU | -1 | -0.731 | -0.843 | 6.461 | -32.888 | -32.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 6 | ALA | 0 | -0.039 | -0.016 | 6.180 | 2.368 | 2.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | LEU | 0 | -0.015 | 0.003 | 7.071 | 1.432 | 1.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | GLY | 0 | 0.057 | 0.030 | 9.860 | 1.461 | 1.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | ILE | 0 | -0.024 | -0.003 | 9.898 | 0.820 | 0.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | HIS | 0 | 0.030 | 0.005 | 10.391 | -2.914 | -2.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | PRO | 0 | -0.028 | -0.007 | 9.099 | 1.801 | 1.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | LYS | 1 | 0.872 | 0.928 | 12.384 | 19.951 | 19.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | LYS | 1 | 0.856 | 0.935 | 14.085 | 17.282 | 17.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | ARG | 1 | 0.916 | 0.974 | 11.722 | 19.171 | 19.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | VAL | 0 | 0.041 | 0.013 | 6.772 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | PHE | 0 | -0.057 | -0.024 | 7.852 | -3.096 | -3.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | ASN | 0 | 0.020 | 0.010 | 5.552 | 4.088 | 4.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | THR | 0 | 0.004 | 0.009 | 8.413 | 1.637 | 1.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | VAL | 0 | 0.031 | 0.013 | 11.449 | 0.843 | 0.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | SER | 0 | 0.036 | 0.001 | 14.762 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | PRO | 0 | 0.033 | 0.008 | 17.861 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | VAL | 0 | 0.060 | 0.043 | 15.157 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | LEU | 0 | -0.021 | -0.007 | 13.308 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | VAL | 0 | 0.003 | 0.017 | 17.158 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | GLU | -1 | -0.922 | -0.966 | 19.970 | -14.693 | -14.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | HIS | 0 | 0.011 | 0.011 | 15.318 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | THR | 0 | -0.018 | -0.020 | 19.590 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | LEU | 0 | -0.057 | -0.021 | 21.586 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | LEU | 0 | -0.037 | -0.014 | 21.294 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | ARG | 1 | 0.769 | 0.851 | 17.546 | 16.140 | 16.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | GLY | 0 | 0.016 | 0.024 | 23.638 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | GLU | -1 | -0.803 | -0.860 | 21.125 | -14.334 | -14.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | GLY | 0 | 0.013 | -0.006 | 25.169 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | LEU | 0 | -0.054 | -0.018 | 26.797 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | LEU | 0 | -0.002 | 0.009 | 26.060 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | ALA | 0 | 0.038 | 0.019 | 29.587 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | HIS | 0 | 0.006 | -0.015 | 32.340 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | HIS | 0 | -0.027 | -0.022 | 33.234 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | GLY | 0 | 0.016 | 0.008 | 29.504 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | PRO | 0 | -0.016 | 0.022 | 27.508 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | LEU | 0 | -0.014 | -0.018 | 22.689 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | VAL | 0 | 0.012 | 0.006 | 26.729 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | VAL | 0 | 0.013 | 0.002 | 24.265 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | ASP | -1 | -0.805 | -0.868 | 27.665 | -9.287 | -9.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | THR | 0 | -0.045 | -0.065 | 26.213 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | THR | 0 | -0.033 | -0.019 | 28.574 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | PRO | 0 | 0.020 | -0.006 | 30.723 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | TYR | 0 | 0.055 | 0.028 | 28.701 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | THR | 0 | 0.003 | 0.028 | 29.420 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | GLY | 0 | 0.009 | -0.014 | 30.429 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | ARG | 1 | 0.903 | 0.964 | 27.222 | 9.757 | 9.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | SER | 0 | 0.040 | 0.025 | 28.455 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | PRO | 0 | -0.070 | -0.044 | 29.337 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | LYS | 1 | 0.904 | 0.941 | 30.271 | 8.094 | 8.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | ASP | -1 | -0.782 | -0.834 | 28.339 | -9.316 | -9.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | LYS | 1 | 0.870 | 0.937 | 24.100 | 10.496 | 10.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | PHE | 0 | -0.015 | -0.005 | 24.806 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | VAL | 0 | -0.012 | 0.002 | 22.775 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | VAL | 0 | 0.010 | 0.006 | 20.647 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | ARG | 1 | 0.779 | 0.846 | 23.439 | 8.803 | 8.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | GLU | -1 | -0.741 | -0.829 | 19.763 | -12.659 | -12.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | PRO | 0 | 0.038 | 0.005 | 24.109 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | GLU | -1 | -0.860 | -0.921 | 21.462 | -11.285 | -11.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | VAL | 0 | -0.018 | -0.008 | 21.952 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | GLU | -1 | -0.805 | -0.843 | 25.051 | -8.729 | -8.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | GLY | 0 | 0.017 | 0.002 | 28.449 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | GLU | -1 | -0.834 | -0.888 | 24.494 | -10.631 | -10.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | ILE | 0 | -0.030 | -0.015 | 24.101 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | TRP | 0 | -0.016 | -0.012 | 28.236 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | TRP | 0 | -0.012 | -0.021 | 25.930 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | GLY | 0 | -0.005 | -0.005 | 31.976 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | GLU | -1 | -0.887 | -0.927 | 33.020 | -8.080 | -8.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | VAL | 0 | -0.058 | -0.014 | 29.212 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ASN | 0 | -0.044 | -0.025 | 27.689 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | GLN | 0 | 0.007 | -0.020 | 29.228 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | PRO | 0 | -0.012 | -0.003 | 27.881 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | PHE | 0 | -0.025 | -0.013 | 24.456 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ALA | 0 | 0.043 | 0.031 | 26.040 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | PRO | 0 | 0.036 | 0.010 | 22.651 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | GLU | -1 | -0.857 | -0.937 | 22.451 | -10.773 | -10.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | ALA | 0 | 0.010 | 0.008 | 24.441 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | PHE | 0 | -0.015 | -0.012 | 17.034 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | GLU | -1 | -0.757 | -0.852 | 18.061 | -15.161 | -15.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | ALA | 0 | -0.023 | -0.006 | 20.735 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | LEU | 0 | -0.010 | -0.002 | 22.020 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | TYR | 0 | -0.039 | -0.049 | 12.316 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | GLN | 0 | -0.029 | -0.040 | 16.226 | -0.948 | -0.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ARG | 1 | 0.917 | 0.970 | 18.993 | 10.796 | 10.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | VAL | 0 | -0.001 | 0.014 | 16.966 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | VAL | 0 | 0.025 | 0.006 | 13.840 | -0.683 | -0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | GLN | 0 | -0.009 | 0.012 | 15.632 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | TYR | 0 | -0.034 | -0.040 | 18.221 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | LEU | 0 | -0.009 | -0.010 | 13.738 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | SER | 0 | -0.006 | -0.006 | 14.442 | -1.409 | -1.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | GLU | -1 | -0.879 | -0.936 | 15.487 | -16.632 | -16.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | ARG | 1 | 0.779 | 0.902 | 16.662 | 16.158 | 16.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | ASP | -1 | -0.816 | -0.919 | 14.109 | -20.596 | -20.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | LEU | 0 | -0.045 | -0.020 | 10.732 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | TYR | 0 | -0.053 | -0.045 | 10.365 | -1.679 | -1.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | VAL | 0 | 0.010 | 0.000 | 5.499 | 1.274 | 1.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | GLN | 0 | -0.051 | -0.012 | 8.259 | 0.823 | 0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | LEU | 0 | -0.033 | -0.025 | 8.297 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | TYR | 0 | 0.041 | 0.010 | 9.792 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | ALA | 0 | 0.020 | 0.022 | 13.540 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | GLY | 0 | -0.022 | -0.016 | 16.713 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | ALA | 0 | 0.015 | -0.007 | 17.875 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | ASP | -1 | -0.819 | -0.907 | 20.220 | -12.690 | -12.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ARG | 1 | 0.938 | 0.970 | 13.702 | 17.606 | 17.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ARG | 1 | 0.789 | 0.884 | 16.613 | 10.516 | 10.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | TYR | 0 | -0.054 | -0.050 | 17.988 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | ARG | 1 | 0.733 | 0.891 | 11.667 | 20.525 | 20.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | LEU | 0 | 0.002 | 0.004 | 12.932 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | ALA | 0 | 0.021 | 0.015 | 8.258 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | VAL | 0 | -0.021 | -0.021 | 10.341 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | VAL | 0 | -0.009 | -0.006 | 8.431 | 2.010 | 2.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | VAL | 0 | 0.008 | 0.000 | 7.921 | -2.327 | -2.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | THR | 0 | 0.016 | 0.004 | 10.629 | 2.459 | 2.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | GLU | -1 | -0.695 | -0.837 | 13.468 | -16.235 | -16.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | SER | 0 | -0.027 | 0.010 | 15.996 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | PRO | 0 | 0.036 | 0.023 | 15.686 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | TRP | 0 | 0.071 | 0.027 | 16.768 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | HIS | 1 | 0.850 | 0.911 | 17.690 | 14.531 | 14.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | ALA | 0 | 0.018 | 0.019 | 13.002 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | LEU | 0 | 0.004 | 0.002 | 14.727 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | PHE | 0 | 0.023 | 0.007 | 17.298 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | ALA | 0 | -0.005 | -0.007 | 14.562 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | ARG | 1 | 0.827 | 0.897 | 11.778 | 22.333 | 22.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | ASN | 0 | -0.041 | -0.029 | 15.892 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | MET | 0 | -0.030 | 0.024 | 19.088 | 0.741 | 0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | PHE | 0 | -0.006 | -0.004 | 15.709 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | ILE | 0 | 0.028 | 0.021 | 16.345 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | LEU | 0 | -0.004 | -0.007 | 12.681 | -1.237 | -1.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | PRO | 0 | 0.033 | 0.007 | 9.942 | 1.354 | 1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | ARG | 1 | 0.990 | 0.994 | 12.864 | 19.386 | 19.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | ARG | 1 | 0.751 | 0.862 | 15.575 | 15.169 | 15.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | PHE | 0 | -0.033 | -0.024 | 14.314 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | GLY | 0 | 0.046 | 0.039 | 16.439 | 0.782 | 0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | ASN | 0 | -0.081 | -0.054 | 15.527 | -1.372 | -1.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | ASP | -1 | -0.887 | -0.931 | 14.360 | -20.142 | -20.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | ASP | -1 | -0.798 | -0.881 | 9.352 | -23.958 | -23.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | GLU | -1 | -0.890 | -0.949 | 7.369 | -30.851 | -30.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | GLY | 0 | 0.030 | 0.022 | 6.628 | 0.955 | 0.955 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | PHE | 0 | 0.006 | -0.006 | 10.218 | 1.231 | 1.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | THR | 0 | -0.018 | -0.004 | 8.110 | -1.926 | -1.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | VAL | 0 | -0.019 | -0.004 | 10.245 | 1.235 | 1.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | VAL | 0 | 0.008 | 0.007 | 11.816 | -1.603 | -1.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | HIS | 0 | -0.037 | -0.029 | 13.844 | 1.259 | 1.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | ALA | 0 | 0.042 | 0.001 | 16.249 | -0.801 | -0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | PRO | 0 | -0.026 | -0.010 | 18.725 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | TYR | 0 | -0.094 | -0.075 | 21.342 | 0.879 | 0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | PHE | 0 | -0.022 | -0.001 | 21.304 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | GLN | 0 | -0.029 | -0.033 | 23.253 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | ALA | 0 | -0.022 | -0.013 | 25.783 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | VAL | 0 | 0.014 | -0.013 | 27.111 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | PRO | 0 | -0.003 | 0.008 | 30.624 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | GLU | -1 | -0.939 | -0.969 | 32.404 | -8.105 | -8.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | ARG | 1 | 0.733 | 0.855 | 26.844 | 10.701 | 10.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | ASP | -1 | -0.776 | -0.880 | 26.486 | -11.072 | -11.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | GLY | 0 | 0.051 | 0.030 | 27.703 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | THR | 0 | -0.063 | -0.035 | 26.673 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | ARG | 1 | 0.860 | 0.904 | 29.549 | 9.132 | 9.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | SER | 0 | -0.042 | -0.060 | 30.649 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | GLU | -1 | -0.830 | -0.892 | 29.041 | -9.964 | -9.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | VAL | 0 | -0.052 | -0.018 | 26.014 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | PHE | 0 | 0.003 | 0.001 | 21.436 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | VAL | 0 | -0.024 | -0.007 | 21.716 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | GLY | 0 | 0.029 | 0.025 | 21.210 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | ILE | 0 | -0.037 | -0.028 | 18.264 | -0.719 | -0.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | SER | 0 | -0.040 | -0.050 | 16.884 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | PHE | 0 | 0.020 | -0.019 | 16.646 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | GLN | 0 | -0.082 | -0.051 | 16.877 | -0.728 | -0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | ARG | 1 | 0.841 | 0.890 | 14.069 | 14.415 | 14.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | ARG | 1 | 0.835 | 0.922 | 9.114 | 17.560 | 17.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | LEU | 0 | 0.007 | 0.007 | 11.063 | -1.054 | -1.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | VAL | 0 | -0.004 | -0.009 | 13.953 | 0.935 | 0.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | LEU | 0 | -0.018 | 0.006 | 15.381 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | ILE | 0 | -0.032 | -0.012 | 17.823 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | VAL | 0 | 0.008 | 0.002 | 19.510 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | GLY | 0 | 0.085 | 0.059 | 22.093 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | THR | 0 | -0.038 | -0.019 | 23.885 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | LYS | 1 | 0.963 | 0.983 | 23.412 | 10.533 | 10.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | TYR | 0 | -0.012 | 0.033 | 24.140 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | ALA | 0 | 0.051 | 0.014 | 22.165 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | GLY | 0 | 0.018 | -0.005 | 22.298 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | GLU | -1 | -0.833 | -0.921 | 22.859 | -10.957 | -10.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | ILE | 0 | -0.015 | 0.007 | 17.125 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | LYS | 1 | 0.771 | 0.865 | 19.305 | 11.630 | 11.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | LYS | 1 | 0.755 | 0.866 | 21.334 | 10.889 | 10.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | SER | 0 | -0.036 | -0.007 | 19.356 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | ILE | 0 | 0.051 | 0.025 | 14.774 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | PHE | 0 | -0.018 | 0.002 | 18.618 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | THR | 0 | -0.009 | -0.024 | 22.030 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | VAL | 0 | 0.007 | 0.013 | 16.024 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | MET | 0 | -0.009 | 0.007 | 18.464 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | ASN | 0 | -0.024 | -0.033 | 20.563 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | TYR | 0 | -0.004 | -0.012 | 19.813 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | LEU | 0 | 0.013 | -0.018 | 16.065 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | MET | 0 | -0.059 | -0.013 | 18.730 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | PRO | 0 | 0.034 | 0.010 | 22.526 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | LYS | 1 | 0.784 | 0.895 | 21.309 | 11.442 | 11.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | ARG | 1 | 0.869 | 0.939 | 16.770 | 13.724 | 13.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | GLY | 0 | 0.018 | 0.014 | 22.980 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | VAL | 0 | -0.071 | -0.023 | 22.920 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | PHE | 0 | 0.007 | -0.003 | 25.819 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | PRO | 0 | 0.006 | 0.008 | 25.280 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | MET | 0 | -0.028 | -0.009 | 27.151 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | HIS | 0 | -0.059 | -0.038 | 28.506 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | ALA | 0 | 0.003 | -0.003 | 29.973 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | SER | 0 | -0.047 | -0.022 | 30.279 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | ALA | 0 | 0.002 | -0.003 | 31.001 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | ASN | 0 | -0.005 | 0.004 | 32.366 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | VAL | 0 | 0.009 | 0.007 | 33.338 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | GLY | 0 | 0.040 | 0.026 | 35.570 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | LYS | 1 | 0.879 | 0.949 | 37.984 | 7.764 | 7.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | GLU | -1 | -0.914 | -0.947 | 39.462 | -7.275 | -7.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | GLY | 0 | -0.021 | -0.004 | 36.194 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | ASP | -1 | -0.858 | -0.917 | 36.208 | -7.788 | -7.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | VAL | 0 | 0.033 | 0.015 | 32.584 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | ALA | 0 | -0.008 | 0.002 | 35.767 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | VAL | 0 | 0.006 | -0.004 | 32.996 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | PHE | 0 | 0.007 | -0.001 | 34.990 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | PHE | 0 | 0.053 | 0.017 | 32.578 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | GLY | 0 | 0.054 | 0.018 | 35.686 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | LEU | 0 | -0.003 | 0.017 | 35.583 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | SER | 0 | 0.017 | 0.011 | 35.840 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | GLY | 0 | 0.024 | 0.012 | 37.505 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | THR | 0 | -0.056 | -0.033 | 39.205 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | GLY | 0 | 0.065 | 0.042 | 40.986 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | LYS | 1 | 0.871 | 0.953 | 32.003 | 9.297 | 9.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | THR | 0 | 0.056 | 0.030 | 35.123 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | THR | 0 | 0.021 | 0.020 | 37.118 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | LEU | 0 | -0.020 | -0.005 | 40.488 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | SER | 0 | 0.029 | 0.029 | 35.590 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | THR | 0 | -0.054 | -0.020 | 37.029 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | ASP | -1 | -0.842 | -0.928 | 38.686 | -7.203 | -7.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | PRO | 0 | -0.026 | -0.013 | 39.319 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | GLU | -1 | -0.894 | -0.967 | 40.145 | -7.541 | -7.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | ARG | 1 | 0.727 | 0.834 | 38.086 | 7.797 | 7.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | PRO | 0 | 0.003 | 0.024 | 33.738 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | LEU | 0 | -0.029 | -0.018 | 31.182 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | ILE | 0 | -0.023 | -0.007 | 27.662 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | GLY | 0 | 0.081 | 0.019 | 27.465 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | ASP | -1 | -0.801 | -0.912 | 28.137 | -10.400 | -10.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | ASP | -1 | -0.824 | -0.936 | 27.423 | -9.877 | -9.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | GLU | -1 | -0.747 | -0.847 | 23.272 | -11.819 | -11.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | HIS | 0 | 0.003 | 0.001 | 25.602 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | GLY | 0 | 0.015 | 0.012 | 24.645 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | TRP | 0 | -0.014 | -0.023 | 25.638 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | SER | 0 | 0.046 | 0.021 | 25.015 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | GLU | -1 | -0.842 | -0.910 | 26.984 | -9.619 | -9.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | ASP | -1 | -0.870 | -0.935 | 25.994 | -10.248 | -10.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | GLY | 0 | -0.027 | -0.013 | 28.373 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | VAL | 0 | -0.043 | -0.019 | 27.998 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | PHE | 0 | 0.005 | 0.004 | 21.173 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | ASN | 0 | 0.058 | 0.037 | 24.237 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | PHE | 0 | 0.007 | -0.028 | 21.047 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | GLU | -1 | -0.811 | -0.892 | 19.786 | -13.300 | -13.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | GLY | 0 | -0.007 | -0.009 | 20.172 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | GLY | 0 | 0.004 | -0.001 | 21.139 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | CYS | 0 | -0.066 | -0.015 | 23.715 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | TYR | 0 | -0.044 | -0.070 | 25.619 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | ALA | 0 | 0.038 | 0.040 | 27.471 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | LYS | 1 | 0.893 | 0.934 | 30.959 | 8.721 | 8.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | VAL | 0 | -0.033 | -0.031 | 32.395 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | ILE | 0 | -0.007 | 0.026 | 35.122 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | ARG | 1 | 0.819 | 0.865 | 38.127 | 7.465 | 7.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | LEU | 0 | -0.077 | -0.002 | 34.849 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | SER | 0 | 0.015 | -0.005 | 38.963 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | PRO | 0 | -0.040 | -0.034 | 40.287 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | GLU | -1 | -0.883 | -0.951 | 41.285 | -7.156 | -7.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | HIS | 0 | -0.063 | -0.025 | 43.079 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | GLU | -1 | -0.840 | -0.909 | 37.639 | -7.792 | -7.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | PRO | 0 | 0.038 | 0.027 | 37.542 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | LEU | 0 | -0.021 | -0.014 | 34.780 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | ILE | 0 | 0.049 | 0.022 | 32.532 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | TYR | 0 | 0.044 | 0.035 | 33.040 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | LYS | 1 | 0.990 | 0.988 | 32.765 | 9.303 | 9.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | ALA | 0 | -0.011 | 0.006 | 29.482 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | SER | 0 | 0.008 | -0.007 | 28.998 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | ASN | 0 | -0.103 | -0.046 | 30.699 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | GLN | 0 | -0.024 | -0.025 | 27.969 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | PHE | 0 | 0.057 | 0.027 | 22.158 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | GLU | -1 | -0.833 | -0.914 | 21.014 | -14.465 | -14.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | ALA | 0 | -0.037 | 0.009 | 22.960 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | ILE | 0 | -0.034 | -0.008 | 20.787 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | LEU | 0 | -0.007 | -0.008 | 25.462 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | GLU | -1 | -0.749 | -0.865 | 26.069 | -11.557 | -11.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | ASN | 0 | -0.013 | -0.034 | 28.922 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | VAL | 0 | 0.039 | 0.032 | 31.946 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | VAL | 0 | 0.035 | 0.028 | 34.197 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | VAL | 0 | -0.019 | -0.015 | 33.716 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | ASN | 0 | 0.045 | 0.038 | 36.854 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | PRO | 0 | 0.026 | 0.001 | 36.903 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | GLU | -1 | -0.927 | -0.948 | 37.555 | -7.396 | -7.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | SER | 0 | 0.012 | -0.015 | 39.180 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | ARG | 1 | 0.834 | 0.913 | 32.163 | 9.179 | 9.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | ARG | 1 | 0.941 | 0.983 | 36.023 | 7.618 | 7.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | VAL | 0 | 0.037 | 0.017 | 33.921 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | GLN | 0 | -0.014 | -0.008 | 37.093 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | TRP | 0 | 0.033 | -0.003 | 33.050 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | ASP | -1 | -0.873 | -0.939 | 38.969 | -7.321 | -7.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | ASP | -1 | -0.889 | -0.923 | 39.907 | -7.449 | -7.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | ASP | -1 | -0.909 | -0.956 | 39.222 | -7.492 | -7.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | SER | 0 | -0.080 | -0.060 | 40.250 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | LYS | 1 | 0.818 | 0.907 | 33.533 | 9.068 | 9.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | THR | 0 | -0.037 | -0.033 | 33.948 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | GLU | -1 | -0.733 | -0.830 | 37.415 | -7.592 | -7.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | ASN | 0 | -0.146 | -0.082 | 31.083 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | THR | 0 | 0.072 | 0.045 | 32.697 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | ARG | 1 | 0.753 | 0.870 | 28.702 | 10.213 | 10.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | SER | 0 | 0.017 | -0.007 | 28.603 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | SER | 0 | -0.026 | -0.004 | 23.005 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | TYR | 0 | 0.040 | 0.002 | 23.833 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | PRO | 0 | 0.056 | 0.043 | 20.863 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | ILE | 0 | 0.021 | -0.015 | 22.837 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | ALA | 0 | 0.003 | 0.003 | 24.310 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | HIS | 1 | 0.732 | 0.875 | 24.272 | 12.440 | 12.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | LEU | 0 | -0.076 | -0.031 | 28.041 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | GLU | -1 | -0.955 | -0.973 | 30.025 | -9.526 | -9.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | ASN | 0 | 0.051 | 0.019 | 32.624 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | VAL | 0 | -0.021 | -0.012 | 28.727 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | VAL | 0 | -0.004 | -0.002 | 28.339 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | GLU | -1 | -0.806 | -0.870 | 25.587 | -12.705 | -12.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | SER | 0 | -0.008 | -0.017 | 24.279 | -0.507 | -0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | GLY | 0 | 0.026 | 0.016 | 23.363 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | VAL | 0 | -0.057 | -0.042 | 23.190 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | ALA | 0 | 0.019 | 0.012 | 26.193 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | GLY | 0 | 0.080 | 0.039 | 29.534 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | HIS | 0 | -0.004 | -0.008 | 31.202 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | PRO | 0 | -0.032 | -0.011 | 33.026 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | ARG | 1 | 0.926 | 0.971 | 36.003 | 7.961 | 7.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | ALA | 0 | 0.015 | 0.020 | 39.227 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | ILE | 0 | -0.009 | -0.007 | 36.300 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | PHE | 0 | 0.016 | 0.005 | 38.901 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | PHE | 0 | -0.031 | -0.008 | 37.415 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | LEU | 0 | 0.001 | 0.006 | 39.390 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | SER | 0 | 0.001 | -0.025 | 41.300 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | ALA | 0 | -0.016 | 0.001 | 43.960 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | ASP | -1 | -0.706 | -0.844 | 45.942 | -6.087 | -6.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | ALA | 0 | 0.001 | -0.007 | 48.912 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | TYR | 0 | -0.011 | -0.012 | 49.404 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | GLY | 0 | 0.037 | 0.030 | 52.867 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | VAL | 0 | -0.012 | 0.005 | 53.222 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | LEU | 0 | 0.008 | 0.012 | 48.217 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | PRO | 0 | 0.026 | 0.026 | 51.796 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | PRO | 0 | -0.021 | -0.003 | 51.026 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | ILE | 0 | -0.012 | -0.024 | 46.737 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | ALA | 0 | 0.024 | 0.019 | 48.720 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | ARG | 1 | 0.812 | 0.894 | 47.411 | 5.833 | 5.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | LEU | 0 | -0.036 | -0.020 | 43.638 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | SER | 0 | -0.009 | -0.024 | 46.343 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | PRO | 0 | 0.020 | -0.014 | 42.193 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | GLU | -1 | -0.794 | -0.857 | 42.421 | -6.613 | -6.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | GLU | -1 | -0.765 | -0.894 | 44.323 | -6.194 | -6.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | ALA | 0 | -0.041 | -0.014 | 41.019 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | MET | 0 | -0.041 | -0.008 | 38.981 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | TYR | 0 | 0.047 | 0.031 | 40.431 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | TYR | 0 | 0.027 | 0.003 | 42.392 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | PHE | 0 | 0.005 | 0.010 | 32.887 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | LEU | 0 | -0.011 | -0.012 | 36.979 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | SER | 0 | -0.057 | -0.022 | 38.934 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | GLY | 0 | 0.013 | 0.001 | 38.385 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | TYR | 0 | -0.039 | -0.044 | 39.351 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | THR | 0 | -0.030 | -0.008 | 41.057 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | ALA | 0 | 0.008 | 0.021 | 43.847 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | ARG | 1 | 0.780 | 0.868 | 40.606 | 7.094 | 7.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | VAL | 0 | 0.029 | 0.006 | 46.342 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | ALA | 0 | 0.007 | 0.020 | 49.157 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | GLY | 0 | 0.002 | 0.001 | 50.937 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | THR | 0 | 0.003 | -0.013 | 52.884 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | GLU | -1 | -0.830 | -0.887 | 56.411 | -5.050 | -5.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | ARG | 1 | 0.769 | 0.874 | 56.645 | 5.389 | 5.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | GLY | 0 | 0.106 | 0.042 | 59.622 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | VAL | 0 | -0.019 | 0.000 | 59.251 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | THR | 0 | -0.056 | -0.033 | 54.309 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | GLU | -1 | -0.788 | -0.881 | 52.455 | -5.592 | -5.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | PRO | 0 | -0.021 | -0.008 | 50.953 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | ARG | 1 | 0.900 | 0.944 | 42.208 | 6.935 | 6.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | ALA | 0 | 0.063 | 0.026 | 46.146 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | THR | 0 | -0.033 | -0.020 | 39.946 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | PHE | 0 | 0.033 | 0.023 | 40.910 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | SER | 0 | -0.044 | -0.015 | 34.689 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | ALA | 0 | 0.066 | 0.044 | 35.407 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | CYS | 0 | -0.024 | -0.020 | 32.531 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | PHE | 0 | -0.003 | 0.002 | 33.227 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | GLY | 0 | -0.025 | -0.023 | 30.992 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | ALA | 0 | 0.038 | 0.037 | 30.383 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 397 | PRO | 0 | -0.030 | -0.026 | 30.024 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 398 | PHE | 0 | -0.015 | -0.017 | 26.004 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | LEU | 0 | 0.009 | 0.030 | 26.183 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | PRO | 0 | 0.022 | 0.025 | 23.569 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | MET | 0 | 0.019 | 0.031 | 25.082 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 402 | HIS | 0 | 0.058 | 0.040 | 29.137 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 403 | PRO | 0 | 0.005 | -0.008 | 32.821 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 404 | GLY | 0 | 0.045 | 0.010 | 34.113 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 405 | VAL | 0 | -0.050 | -0.014 | 30.223 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 406 | TYR | 0 | -0.010 | -0.029 | 26.593 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 407 | ALA | 0 | 0.000 | -0.003 | 32.400 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 408 | ARG | 1 | 0.883 | 0.935 | 31.625 | 8.508 | 8.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 409 | MET | 0 | -0.037 | -0.002 | 27.913 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 410 | LEU | 0 | 0.005 | 0.014 | 33.571 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 411 | GLY | 0 | 0.051 | 0.012 | 35.533 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 412 | GLU | -1 | -0.858 | -0.934 | 33.937 | -8.131 | -8.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 413 | LYS | 1 | 0.841 | 0.932 | 29.188 | 9.425 | 9.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 414 | ILE | 0 | -0.006 | -0.013 | 35.446 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 415 | ARG | 1 | 0.747 | 0.812 | 38.975 | 6.940 | 6.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 416 | LYS | 1 | 0.927 | 0.985 | 33.432 | 8.431 | 8.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 417 | HIS | 0 | -0.072 | -0.043 | 33.686 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 418 | ALA | 0 | -0.010 | 0.012 | 38.207 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 419 | PRO | 0 | -0.033 | 0.002 | 38.156 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 420 | ARG | 1 | 0.838 | 0.901 | 40.903 | 6.433 | 6.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 421 | VAL | 0 | 0.013 | -0.002 | 40.340 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 422 | TYR | 0 | 0.038 | 0.006 | 42.668 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 423 | LEU | 0 | -0.021 | 0.006 | 43.296 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 424 | VAL | 0 | 0.023 | -0.001 | 44.326 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 425 | ASN | 0 | 0.009 | 0.012 | 45.734 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 426 | THR | 0 | -0.018 | -0.031 | 43.939 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 427 | GLY | 0 | -0.032 | -0.011 | 47.162 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 428 | TRP | 0 | -0.020 | -0.017 | 48.299 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 429 | THR | 0 | 0.028 | 0.012 | 52.974 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 430 | GLY | 0 | 0.027 | 0.014 | 56.168 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 431 | GLY | 0 | 0.034 | 0.012 | 58.594 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 432 | PRO | 0 | 0.003 | 0.016 | 56.665 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 433 | TYR | 0 | 0.019 | -0.011 | 52.055 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 434 | GLY | 0 | -0.041 | -0.005 | 55.586 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 435 | VAL | 0 | -0.029 | -0.011 | 58.230 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 436 | GLY | 0 | 0.008 | 0.024 | 58.229 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 437 | TYR | 0 | -0.031 | -0.023 | 56.864 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 438 | ARG | 1 | 0.824 | 0.902 | 45.843 | 6.477 | 6.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 439 | PHE | 0 | 0.050 | 0.008 | 51.074 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 440 | PRO | 0 | 0.031 | 0.010 | 51.521 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 441 | LEU | 0 | 0.049 | 0.028 | 45.855 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 442 | PRO | 0 | 0.010 | -0.009 | 49.496 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 443 | VAL | 0 | 0.056 | 0.034 | 51.660 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 444 | THR | 0 | -0.002 | 0.001 | 46.633 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 445 | ARG | 1 | 0.885 | 0.926 | 43.623 | 6.941 | 6.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 446 | ALA | 0 | -0.010 | 0.014 | 48.230 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 447 | LEU | 0 | 0.033 | 0.011 | 49.795 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 448 | LEU | 0 | -0.005 | 0.009 | 42.442 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 449 | LYS | 1 | 0.989 | 0.989 | 46.071 | 6.136 | 6.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 450 | ALA | 0 | -0.005 | 0.013 | 47.873 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 451 | ALA | 0 | 0.004 | 0.000 | 45.700 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 452 | LEU | 0 | -0.046 | -0.031 | 41.200 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 453 | SER | 0 | -0.057 | -0.042 | 44.784 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 454 | GLY | 0 | 0.029 | 0.021 | 47.260 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 455 | ALA | 0 | -0.002 | 0.005 | 48.506 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 456 | LEU | 0 | -0.020 | -0.017 | 48.855 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 457 | GLU | -1 | -0.805 | -0.873 | 49.088 | -6.201 | -6.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 458 | ASN | 0 | -0.041 | -0.015 | 51.972 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 459 | VAL | 0 | -0.030 | 0.012 | 54.442 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 460 | PRO | 0 | 0.023 | 0.018 | 56.706 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 461 | TYR | 0 | -0.018 | -0.040 | 51.771 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 462 | ARG | 1 | 0.867 | 0.943 | 57.093 | 5.464 | 5.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 463 | ARG | 1 | 0.860 | 0.915 | 52.205 | 5.567 | 5.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 464 | ASP | -1 | -0.822 | -0.915 | 54.610 | -5.430 | -5.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 465 | PRO | 0 | -0.026 | -0.008 | 56.617 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 466 | VAL | 0 | -0.035 | -0.014 | 54.710 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 467 | PHE | 0 | 0.013 | -0.018 | 50.504 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 468 | GLY | 0 | 0.034 | 0.039 | 51.588 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 469 | PHE | 0 | 0.000 | 0.009 | 48.922 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 470 | GLU | -1 | -0.842 | -0.907 | 51.319 | -5.680 | -5.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 471 | VAL | 0 | -0.014 | -0.009 | 52.128 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 472 | PRO | 0 | -0.017 | 0.009 | 52.759 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 473 | LEU | 0 | -0.020 | -0.030 | 55.636 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 474 | GLU | -1 | -0.910 | -0.965 | 58.022 | -5.059 | -5.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 475 | ALA | 0 | 0.040 | 0.004 | 53.975 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 476 | PRO | 0 | 0.001 | 0.010 | 53.675 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 477 | GLY | 0 | -0.005 | -0.012 | 54.716 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 478 | VAL | 0 | -0.050 | -0.028 | 53.861 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 479 | PRO | 0 | 0.002 | 0.007 | 56.897 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 480 | GLN | 0 | 0.050 | 0.022 | 59.049 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 481 | GLU | -1 | -0.863 | -0.936 | 60.494 | -5.065 | -5.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 482 | LEU | 0 | -0.056 | -0.032 | 56.749 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 483 | LEU | 0 | -0.027 | -0.001 | 55.022 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 484 | ASN | 0 | 0.003 | -0.010 | 57.197 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 485 | PRO | 0 | 0.044 | 0.039 | 55.627 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 486 | ARG | 1 | 0.839 | 0.892 | 58.516 | 4.859 | 4.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 487 | GLU | -1 | -0.869 | -0.933 | 61.458 | -4.657 | -4.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 488 | THR | 0 | -0.060 | -0.028 | 59.457 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 489 | TRP | 0 | -0.098 | -0.033 | 57.597 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 490 | ALA | 0 | -0.002 | 0.002 | 63.047 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 491 | ASP | -1 | -0.846 | -0.920 | 65.300 | -4.585 | -4.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 492 | LYS | 1 | 0.878 | 0.906 | 64.400 | 4.589 | 4.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 493 | GLU | -1 | -0.857 | -0.920 | 64.268 | -4.677 | -4.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 494 | ALA | 0 | -0.005 | -0.008 | 63.469 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 495 | TYR | 0 | -0.015 | -0.019 | 56.330 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 496 | ASP | -1 | -0.771 | -0.864 | 59.611 | -5.013 | -5.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 497 | GLN | 0 | -0.101 | -0.050 | 60.127 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 498 | GLN | 0 | -0.017 | -0.010 | 55.980 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 499 | ALA | 0 | -0.007 | -0.008 | 55.673 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 500 | ARG | 1 | 0.974 | 0.990 | 55.209 | 4.864 | 4.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 501 | LYS | 1 | 0.844 | 0.926 | 53.987 | 5.513 | 5.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 502 | LEU | 0 | -0.017 | -0.012 | 48.941 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 503 | ALA | 0 | 0.029 | 0.010 | 50.773 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 504 | ARG | 1 | 0.856 | 0.928 | 51.294 | 5.183 | 5.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 505 | LEU | 0 | 0.031 | 0.018 | 48.753 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 506 | PHE | 0 | -0.012 | -0.023 | 44.813 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 507 | GLN | 0 | 0.016 | 0.031 | 46.638 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 508 | GLU | -1 | -0.906 | -0.972 | 47.806 | -5.952 | -5.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 509 | ASN | 0 | -0.048 | -0.021 | 41.388 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 510 | PHE | 0 | 0.045 | 0.016 | 42.798 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 511 | GLN | 0 | 0.041 | 0.020 | 43.497 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 512 | LYS | 1 | 0.806 | 0.921 | 39.946 | 6.945 | 6.945 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 513 | TYR | 0 | -0.028 | -0.025 | 36.611 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 514 | ALA | 0 | 0.037 | 0.010 | 40.325 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 515 | SER | 0 | -0.021 | -0.010 | 41.079 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 516 | GLY | 0 | 0.027 | 0.021 | 37.997 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 517 | VAL | 0 | -0.057 | -0.028 | 38.003 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 518 | ALA | 0 | 0.016 | 0.017 | 40.487 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 519 | LYS | 1 | 0.960 | 0.966 | 42.604 | 6.217 | 6.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 520 | GLU | -1 | -0.750 | -0.843 | 42.949 | -6.693 | -6.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 521 | VAL | 0 | -0.018 | -0.006 | 41.506 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 522 | ALA | 0 | -0.017 | -0.015 | 44.892 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 523 | GLU | -1 | -0.945 | -0.985 | 46.999 | -5.858 | -5.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 524 | ALA | 0 | -0.031 | 0.000 | 46.950 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 525 | GLY | 0 | -0.005 | 0.005 | 48.508 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 526 | PRO | 0 | -0.072 | -0.034 | 48.800 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 527 | ARG | 1 | 0.894 | 0.953 | 51.996 | 5.220 | 5.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 528 | THR | -1 | -0.865 | -0.933 | 54.247 | -5.203 | -5.203 | 0.000 | 0.000 | 0.000 | 0.000 |