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: 9RRZ2
Calculation Name: 2QE7-D-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2QE7
Chain ID: D
UniProt ID: Q71CG5
Base Structure: X-ray
Registration Date: 2025-10-05
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 461 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8161934.736309 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7986473.066942 |
| FMO2-HF: Total energy | -175461.669367 |
| FMO2-MP2: Total energy | -175975.14053 |
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:ASN)
Summations of interaction energy for
fragment #1(A:2:ASN)
| 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. |
| -331.447 | -316.372 | 7.078 | -10.889 | -11.263 | -0.113 |
Interaction energy analysis for fragmet #1(A:2:ASN)
| 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 | GLY | 0 | 0.034 | 0.019 | 3.887 | -3.687 | -2.087 | -0.019 | -0.791 | -0.790 | -0.001 |
| 17 | A | 18 | PHE | 0 | 0.011 | -0.006 | 2.916 | -0.918 | -0.150 | 0.043 | -0.268 | -0.543 | -0.001 |
| 21 | A | 22 | GLN | 0 | -0.079 | -0.031 | 2.537 | -12.833 | -11.836 | 0.187 | -0.325 | -0.858 | -0.002 |
| 22 | A | 23 | LEU | 0 | -0.051 | -0.030 | 2.223 | -33.381 | -30.995 | 3.101 | -3.089 | -2.397 | -0.040 |
| 23 | A | 24 | PRO | 0 | -0.003 | 0.019 | 3.743 | -0.839 | -0.609 | -0.001 | -0.021 | -0.208 | 0.000 |
| 24 | A | 25 | ASP | -1 | -0.859 | -0.911 | 4.978 | -26.109 | -26.094 | -0.001 | -0.002 | -0.012 | 0.000 |
| 70 | A | 71 | VAL | 0 | -0.017 | -0.018 | 2.950 | -7.409 | -6.522 | 0.304 | -0.390 | -0.801 | 0.004 |
| 71 | A | 72 | ASP | -1 | -0.802 | -0.903 | 2.169 | -89.481 | -83.833 | 3.243 | -4.796 | -4.095 | -0.061 |
| 72 | A | 73 | THR | 0 | -0.055 | -0.046 | 2.894 | -6.314 | -3.770 | 0.221 | -1.207 | -1.559 | -0.012 |
| 4 | A | 5 | ARG | 1 | 0.867 | 0.950 | 6.598 | 33.138 | 33.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 6 | ILE | 0 | 0.024 | 0.026 | 10.434 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | ILE | 0 | -0.036 | -0.015 | 12.784 | 1.247 | 1.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | GLN | 0 | -0.083 | -0.070 | 15.312 | 2.193 | 2.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | VAL | 0 | 0.043 | 0.021 | 16.503 | -1.118 | -1.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | MET | 0 | -0.046 | -0.022 | 18.996 | 0.795 | 0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | GLY | 0 | 0.074 | 0.045 | 21.561 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | PRO | 0 | 0.018 | 0.008 | 20.146 | -0.577 | -0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | VAL | 0 | 0.006 | 0.027 | 17.221 | -0.876 | -0.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | VAL | 0 | 0.008 | -0.002 | 13.481 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | ASP | -1 | -0.761 | -0.827 | 13.423 | -19.832 | -19.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | ILE | 0 | 0.025 | -0.002 | 8.107 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | GLN | 0 | -0.047 | -0.019 | 9.434 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | GLU | -1 | -0.888 | -0.957 | 4.918 | -29.561 | -29.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | SER | 0 | -0.020 | -0.013 | 6.176 | -3.121 | -3.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | GLY | 0 | 0.013 | 0.007 | 7.662 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | ILE | 0 | -0.058 | -0.053 | 8.480 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | TYR | 0 | -0.021 | -0.034 | 11.214 | 0.596 | 0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | ASN | 0 | -0.004 | 0.003 | 5.532 | 5.138 | 5.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | ALA | 0 | -0.013 | -0.001 | 9.090 | 1.008 | 1.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | ILE | 0 | -0.018 | -0.011 | 6.013 | -4.657 | -4.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | THR | 0 | 0.007 | 0.009 | 7.464 | 3.884 | 3.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | ILE | 0 | 0.000 | -0.015 | 8.960 | -2.675 | -2.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | GLU | -1 | -0.823 | -0.879 | 10.870 | -18.643 | -18.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | ARG | 1 | 0.894 | 0.948 | 13.271 | 16.440 | 16.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | PRO | 0 | 0.022 | 0.006 | 16.583 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | GLN | 0 | -0.020 | -0.028 | 19.434 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | GLY | 0 | -0.020 | -0.019 | 19.909 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | GLY | 0 | -0.012 | 0.017 | 18.426 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | THR | 0 | -0.013 | -0.022 | 12.372 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | LEU | 0 | -0.044 | -0.006 | 14.658 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | THR | 0 | 0.037 | 0.005 | 11.854 | -1.795 | -1.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | VAL | 0 | -0.030 | -0.021 | 10.873 | 1.761 | 1.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | GLU | -1 | -0.742 | -0.836 | 11.332 | -20.809 | -20.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | ALA | 0 | 0.012 | 0.010 | 8.527 | 1.165 | 1.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | ALA | 0 | -0.022 | -0.009 | 10.666 | 1.443 | 1.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | VAL | 0 | -0.012 | -0.015 | 13.230 | 1.165 | 1.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | HIS | 0 | -0.009 | -0.007 | 8.575 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | LEU | 0 | -0.041 | -0.030 | 12.774 | 1.726 | 1.726 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | GLY | 0 | 0.039 | 0.036 | 13.732 | 1.479 | 1.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | ASP | -1 | -0.888 | -0.950 | 13.540 | -19.637 | -19.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | ASN | 0 | -0.014 | -0.018 | 8.494 | -1.343 | -1.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | VAL | 0 | -0.020 | -0.007 | 8.882 | -3.546 | -3.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | VAL | 0 | 0.009 | 0.004 | 7.344 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | ARG | 1 | 0.849 | 0.901 | 10.787 | 17.310 | 17.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | CYS | 0 | -0.036 | -0.011 | 10.526 | -1.729 | -1.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | VAL | 0 | 0.011 | 0.003 | 13.120 | 1.501 | 1.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | ALA | 0 | 0.003 | -0.003 | 15.324 | -0.846 | -0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | MET | 0 | -0.056 | -0.017 | 16.141 | 1.285 | 1.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ALA | 0 | 0.051 | 0.026 | 18.492 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | SER | 0 | -0.041 | -0.040 | 20.217 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | THR | 0 | -0.012 | -0.027 | 17.830 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | ASP | -1 | -0.873 | -0.919 | 20.257 | -12.491 | -12.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | GLY | 0 | -0.040 | -0.025 | 22.066 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | LEU | 0 | -0.001 | 0.009 | 16.238 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | VAL | 0 | -0.027 | -0.017 | 18.217 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | ARG | 1 | 0.941 | 0.962 | 17.020 | 13.675 | 13.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | GLY | 0 | 0.003 | -0.010 | 14.700 | 0.798 | 0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | LEU | 0 | -0.045 | -0.005 | 14.142 | -0.612 | -0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | GLU | -1 | -0.814 | -0.897 | 7.618 | -32.428 | -32.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | ALA | 0 | 0.002 | 0.002 | 8.368 | 2.252 | 2.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | GLY | 0 | -0.009 | 0.004 | 4.890 | 2.210 | 2.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ALA | 0 | 0.024 | 0.016 | 5.904 | 3.856 | 3.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | PRO | 0 | 0.029 | 0.022 | 9.363 | -0.870 | -0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | ILE | 0 | 0.012 | 0.025 | 11.859 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | SER | 0 | -0.008 | -0.010 | 13.177 | 1.077 | 1.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | VAL | 0 | -0.016 | 0.003 | 15.287 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | PRO | 0 | 0.008 | 0.014 | 18.713 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | VAL | 0 | 0.002 | 0.003 | 21.264 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | GLY | 0 | 0.069 | 0.029 | 24.076 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | LYS | 1 | 0.825 | 0.892 | 27.514 | 9.435 | 9.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | ALA | 0 | -0.008 | 0.012 | 25.875 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | THR | 0 | -0.011 | -0.014 | 25.096 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | LEU | 0 | -0.034 | -0.012 | 27.735 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | GLY | 0 | 0.003 | 0.001 | 31.575 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | ARG | 1 | 0.727 | 0.838 | 26.999 | 10.748 | 10.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | VAL | 0 | -0.027 | -0.020 | 29.152 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | PHE | 0 | 0.002 | 0.011 | 23.227 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | ASN | 0 | 0.052 | 0.023 | 20.886 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | VAL | 0 | 0.030 | -0.004 | 19.264 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | LEU | 0 | -0.025 | -0.014 | 15.691 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | GLY | 0 | 0.014 | 0.013 | 17.618 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | GLU | -1 | -0.849 | -0.912 | 17.336 | -15.843 | -15.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | PRO | 0 | -0.019 | -0.012 | 20.999 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | ILE | 0 | -0.059 | -0.034 | 24.686 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | ASP | -1 | -0.733 | -0.847 | 27.041 | -10.107 | -10.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | GLU | -1 | -0.977 | -0.981 | 28.762 | -9.245 | -9.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | GLN | 0 | -0.060 | -0.025 | 29.191 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | GLY | 0 | -0.013 | 0.003 | 27.394 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | GLU | -1 | -0.839 | -0.907 | 21.096 | -13.459 | -13.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | VAL | 0 | -0.048 | -0.038 | 22.692 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | ASN | 0 | -0.048 | -0.017 | 22.625 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | ALA | 0 | -0.018 | -0.029 | 21.953 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | GLU | -1 | -0.949 | -0.958 | 21.774 | -12.644 | -12.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | GLU | -1 | -0.780 | -0.857 | 19.558 | -13.997 | -13.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | ARG | 1 | 0.833 | 0.881 | 15.911 | 17.026 | 17.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | HIS | 0 | 0.009 | 0.013 | 17.067 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | PRO | 0 | 0.030 | 0.018 | 14.448 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ILE | 0 | -0.006 | 0.018 | 16.475 | 0.940 | 0.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | HIS | 0 | -0.060 | -0.032 | 15.263 | 1.232 | 1.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | ARG | 1 | 0.830 | 0.895 | 16.815 | 12.397 | 12.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | PRO | 0 | 0.022 | 0.007 | 19.030 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | ALA | 0 | 0.026 | 0.014 | 21.989 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | PRO | 0 | -0.037 | -0.014 | 25.667 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | GLU | -1 | -0.890 | -0.940 | 25.497 | -12.014 | -12.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | PHE | 0 | -0.024 | -0.022 | 28.802 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | GLU | -1 | -0.919 | -0.959 | 32.204 | -9.356 | -9.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | GLU | -1 | -0.850 | -0.928 | 27.958 | -10.971 | -10.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | LEU | 0 | -0.006 | 0.022 | 31.570 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | SER | 0 | -0.048 | -0.025 | 34.746 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | THR | 0 | -0.010 | -0.025 | 38.157 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | ALA | 0 | -0.041 | -0.024 | 40.659 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | ASP | -1 | -0.829 | -0.884 | 42.049 | -7.660 | -7.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | GLU | -1 | -0.845 | -0.926 | 41.454 | -7.487 | -7.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | ILE | 0 | -0.011 | -0.007 | 43.348 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | LEU | 0 | -0.028 | -0.017 | 39.645 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | GLU | -1 | -0.863 | -0.903 | 43.501 | -6.369 | -6.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | THR | 0 | -0.028 | -0.046 | 44.246 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | GLY | 0 | 0.046 | 0.014 | 46.626 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | ILE | 0 | -0.022 | -0.002 | 47.484 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | LYS | 1 | 0.845 | 0.917 | 50.430 | 5.546 | 5.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | VAL | 0 | 0.006 | -0.013 | 51.160 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | ILE | 0 | -0.005 | 0.003 | 45.609 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | ASP | -1 | -0.734 | -0.844 | 48.065 | -6.684 | -6.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | LEU | 0 | -0.064 | -0.028 | 50.173 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | LEU | 0 | -0.032 | -0.022 | 52.051 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | ALA | 0 | -0.032 | -0.005 | 47.445 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | PRO | 0 | -0.003 | 0.006 | 46.837 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | TYR | 0 | 0.057 | 0.020 | 41.999 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | ALA | 0 | 0.045 | 0.022 | 40.951 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | LYS | 1 | 0.827 | 0.911 | 39.018 | 7.496 | 7.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | GLY | 0 | -0.053 | -0.024 | 35.227 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | GLY | 0 | 0.006 | 0.012 | 35.709 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | LYS | 1 | 0.830 | 0.910 | 32.632 | 9.256 | 9.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | ILE | 0 | -0.020 | -0.017 | 36.921 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | GLY | 0 | 0.036 | 0.018 | 38.803 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | LEU | 0 | -0.040 | -0.023 | 39.748 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | PHE | 0 | 0.061 | 0.029 | 41.075 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | GLY | 0 | 0.062 | 0.015 | 43.692 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | GLY | 0 | -0.030 | -0.002 | 43.968 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | ALA | 0 | -0.021 | -0.015 | 43.771 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | GLY | 0 | 0.008 | -0.002 | 45.364 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | VAL | 0 | -0.037 | -0.012 | 47.463 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | GLY | 0 | 0.056 | 0.030 | 47.735 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | LYS | 1 | 0.823 | 0.886 | 38.773 | 8.016 | 8.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | THR | 0 | -0.010 | -0.035 | 40.619 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | VAL | 0 | 0.032 | 0.031 | 42.639 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | LEU | 0 | 0.027 | 0.018 | 43.742 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | ILE | 0 | 0.011 | 0.000 | 38.378 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | GLN | 0 | 0.032 | -0.002 | 40.891 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | GLU | -1 | -0.752 | -0.857 | 42.052 | -6.625 | -6.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | LEU | 0 | -0.014 | -0.011 | 41.270 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | ILE | 0 | -0.009 | -0.002 | 37.440 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | ASN | 0 | -0.037 | -0.017 | 40.322 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | ASN | 0 | 0.031 | -0.018 | 43.388 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | VAL | 0 | -0.031 | -0.011 | 39.403 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | ALA | 0 | -0.024 | -0.014 | 39.830 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | GLN | 0 | -0.099 | -0.027 | 41.273 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | GLU | -1 | -0.925 | -0.969 | 45.041 | -6.338 | -6.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | HIS | 1 | 0.826 | 0.918 | 41.883 | 7.175 | 7.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | GLY | 0 | -0.006 | 0.006 | 39.934 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | GLY | 0 | -0.002 | 0.007 | 37.400 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | LEU | 0 | -0.026 | -0.014 | 33.126 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | SER | 0 | 0.012 | -0.009 | 34.279 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | VAL | 0 | -0.011 | 0.009 | 28.073 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | PHE | 0 | 0.006 | 0.000 | 31.141 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | ALA | 0 | 0.039 | 0.020 | 28.332 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | GLY | 0 | 0.015 | 0.009 | 29.895 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | VAL | 0 | 0.032 | 0.001 | 27.772 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | GLY | 0 | -0.016 | -0.016 | 29.296 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | GLU | -1 | -0.733 | -0.837 | 30.550 | -8.502 | -8.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | ARG | 1 | 0.887 | 0.939 | 33.526 | 7.807 | 7.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | THR | 0 | 0.066 | 0.024 | 32.079 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | ARG | 1 | 0.884 | 0.937 | 34.405 | 7.572 | 7.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | GLU | -1 | -0.868 | -0.933 | 37.442 | -7.992 | -7.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | GLY | 0 | 0.037 | 0.013 | 34.466 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | ASN | 0 | -0.007 | -0.013 | 35.490 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | ASP | -1 | -0.833 | -0.901 | 37.088 | -7.511 | -7.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | LEU | 0 | 0.013 | 0.018 | 36.258 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | TYR | 0 | 0.017 | 0.001 | 34.214 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | HIS | 0 | -0.075 | -0.054 | 37.437 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | GLU | -1 | -0.858 | -0.906 | 40.683 | -7.140 | -7.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | MET | 0 | 0.004 | 0.005 | 35.829 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | LYS | 1 | 0.868 | 0.954 | 38.483 | 7.501 | 7.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | ASP | -1 | -0.977 | -1.006 | 40.267 | -7.036 | -7.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | SER | 0 | 0.061 | 0.043 | 43.446 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | GLY | 0 | -0.027 | -0.007 | 41.914 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | VAL | 0 | 0.019 | 0.011 | 39.240 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | ILE | 0 | -0.007 | 0.006 | 34.188 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | SER | 0 | -0.045 | -0.032 | 35.605 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | LYS | 1 | 0.917 | 0.962 | 36.293 | 7.779 | 7.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | THR | 0 | -0.009 | -0.014 | 33.354 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | SER | 0 | 0.037 | 0.043 | 28.554 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | MET | 0 | -0.016 | -0.011 | 29.997 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | VAL | 0 | -0.003 | 0.005 | 24.357 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | PHE | 0 | -0.017 | -0.003 | 26.992 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | GLY | 0 | 0.020 | 0.012 | 26.100 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | GLN | 0 | -0.027 | -0.028 | 26.967 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | MET | 0 | -0.029 | -0.028 | 29.170 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | ASN | 0 | -0.058 | -0.022 | 28.083 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | GLU | -1 | -0.874 | -0.915 | 24.200 | -12.599 | -12.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | PRO | 0 | 0.009 | 0.004 | 21.901 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | PRO | 0 | 0.004 | 0.001 | 22.952 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | GLY | 0 | 0.050 | 0.018 | 19.432 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | ALA | 0 | 0.057 | 0.019 | 20.337 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | ARG | 1 | 0.749 | 0.838 | 21.733 | 11.526 | 11.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | LEU | 0 | -0.009 | 0.000 | 20.433 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | ARG | 1 | 0.804 | 0.882 | 16.981 | 16.674 | 16.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | VAL | 0 | 0.020 | 0.010 | 21.205 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | ALA | 0 | 0.027 | 0.010 | 23.909 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | LEU | 0 | 0.009 | 0.006 | 19.612 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | THR | 0 | -0.025 | -0.022 | 20.616 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | GLY | 0 | 0.019 | 0.005 | 22.336 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | LEU | 0 | -0.003 | -0.007 | 24.426 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | THR | 0 | 0.003 | -0.014 | 20.163 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | MET | 0 | -0.044 | -0.013 | 23.417 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | ALA | 0 | 0.000 | 0.002 | 25.584 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | GLU | -1 | -0.767 | -0.857 | 23.874 | -12.695 | -12.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | TYR | 0 | -0.027 | 0.006 | 24.760 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | PHE | 0 | -0.021 | -0.018 | 26.644 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | ARG | 1 | 0.751 | 0.861 | 26.802 | 11.459 | 11.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | ASP | -1 | -0.789 | -0.893 | 26.847 | -11.234 | -11.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | ARG | 1 | 0.738 | 0.821 | 23.087 | 12.635 | 12.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | GLU | -1 | -0.819 | -0.924 | 29.462 | -9.484 | -9.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | GLY | 0 | -0.032 | 0.019 | 32.600 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | GLN | 0 | 0.011 | 0.011 | 34.267 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | ASP | -1 | -0.828 | -0.923 | 35.123 | -8.333 | -8.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | VAL | 0 | -0.064 | -0.021 | 31.700 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | LEU | 0 | -0.008 | 0.000 | 35.022 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | LEU | 0 | -0.001 | 0.006 | 28.764 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | PHE | 0 | 0.002 | 0.008 | 32.558 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | ILE | 0 | -0.002 | -0.001 | 29.390 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | ASP | -1 | -0.822 | -0.906 | 32.572 | -8.160 | -8.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | ASN | 0 | -0.002 | -0.036 | 33.040 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | ILE | 0 | 0.074 | 0.053 | 30.606 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | PHE | 0 | 0.042 | 0.019 | 31.283 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | ARG | 1 | 0.824 | 0.890 | 30.612 | 8.911 | 8.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | PHE | 0 | 0.005 | 0.021 | 24.199 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | THR | 0 | -0.046 | -0.020 | 26.930 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | GLN | 0 | 0.031 | 0.016 | 28.566 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | ALA | 0 | 0.006 | 0.002 | 25.274 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | GLY | 0 | 0.070 | 0.037 | 24.209 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | SER | 0 | -0.035 | -0.044 | 25.065 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | GLU | -1 | -0.823 | -0.883 | 26.349 | -11.160 | -11.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | VAL | 0 | 0.008 | -0.001 | 20.042 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | SER | 0 | 0.005 | -0.002 | 22.125 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | ALA | 0 | -0.017 | -0.004 | 23.956 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | LEU | 0 | -0.026 | -0.010 | 21.744 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | LEU | 0 | -0.057 | -0.031 | 17.282 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | GLY | 0 | -0.037 | -0.001 | 21.018 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | ARG | 1 | 0.865 | 0.924 | 20.027 | 14.339 | 14.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | MET | 0 | -0.063 | -0.014 | 25.339 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | PRO | 0 | 0.024 | 0.031 | 28.965 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | SER | 0 | 0.043 | 0.006 | 30.236 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | ALA | 0 | -0.029 | -0.023 | 33.104 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | VAL | 0 | 0.002 | 0.001 | 35.778 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | GLY | 0 | -0.010 | 0.002 | 33.184 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | TYR | 0 | -0.039 | -0.035 | 30.932 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | GLN | 0 | 0.008 | -0.004 | 25.685 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | PRO | 0 | -0.028 | -0.025 | 26.301 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | THR | 0 | -0.057 | -0.060 | 23.045 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | LEU | 0 | 0.004 | 0.025 | 26.242 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | ALA | 0 | 0.070 | 0.022 | 28.739 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | THR | 0 | -0.024 | -0.011 | 23.862 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | GLU | -1 | -0.794 | -0.874 | 22.902 | -13.156 | -13.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | MET | 0 | -0.002 | 0.019 | 25.073 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | GLY | 0 | 0.021 | 0.017 | 28.178 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | GLN | 0 | -0.034 | -0.030 | 21.242 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | LEU | 0 | -0.021 | 0.002 | 24.327 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | GLN | 0 | 0.047 | -0.005 | 26.184 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | GLU | -1 | -0.912 | -0.946 | 27.690 | -9.804 | -9.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | ARG | 1 | 0.771 | 0.865 | 21.126 | 13.870 | 13.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | ILE | 0 | -0.057 | -0.012 | 27.479 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | THR | 0 | 0.028 | 0.020 | 30.215 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | SER | 0 | 0.054 | 0.047 | 32.660 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | THR | 0 | 0.004 | 0.007 | 31.338 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | LYS | 1 | 0.840 | 0.887 | 33.752 | 8.897 | 8.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | LYS | 1 | 0.821 | 0.926 | 29.446 | 10.697 | 10.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | GLY | 0 | 0.041 | 0.037 | 34.964 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | SER | 0 | -0.016 | -0.041 | 32.807 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | ILE | 0 | -0.036 | -0.003 | 29.150 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | THR | 0 | 0.015 | 0.011 | 33.554 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | SER | 0 | -0.019 | -0.003 | 32.960 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | ILE | 0 | 0.001 | 0.002 | 34.982 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | GLN | 0 | 0.001 | -0.016 | 32.323 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | ALA | 0 | -0.024 | 0.007 | 36.032 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | ILE | 0 | -0.034 | -0.020 | 36.414 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | TYR | 0 | -0.030 | -0.005 | 38.208 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | VAL | 0 | 0.037 | 0.005 | 37.942 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | PRO | 0 | -0.045 | -0.034 | 38.399 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | ALA | 0 | -0.022 | 0.002 | 41.177 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | ASP | -1 | -0.926 | -0.953 | 42.914 | -6.793 | -6.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | ASP | -1 | -0.898 | -0.939 | 43.230 | -7.152 | -7.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | TYR | 0 | -0.036 | -0.046 | 41.328 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | THR | 0 | -0.041 | -0.026 | 41.832 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | ASP | -1 | -0.796 | -0.878 | 37.213 | -8.635 | -8.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | PRO | 0 | 0.008 | -0.005 | 35.071 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | ALA | 0 | 0.011 | 0.033 | 33.368 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | PRO | 0 | -0.016 | 0.008 | 34.714 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | ALA | 0 | 0.036 | 0.034 | 37.638 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | THR | 0 | -0.054 | -0.050 | 31.709 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | THR | 0 | -0.038 | -0.044 | 34.086 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | PHE | 0 | -0.003 | -0.020 | 35.024 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | ALA | 0 | -0.040 | -0.006 | 35.784 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | HIS | 0 | -0.007 | -0.009 | 31.552 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | LEU | 0 | -0.049 | -0.014 | 35.917 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | ASP | -1 | -0.786 | -0.873 | 38.273 | -8.057 | -8.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | ALA | 0 | -0.008 | -0.017 | 41.111 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | THR | 0 | -0.016 | 0.003 | 41.990 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | THR | 0 | -0.007 | -0.015 | 44.066 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | ASN | 0 | 0.014 | 0.012 | 45.068 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | LEU | 0 | -0.013 | -0.008 | 45.531 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | GLU | -1 | -0.865 | -0.945 | 48.767 | -6.139 | -6.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | ARG | 1 | 0.921 | 0.948 | 51.046 | 6.141 | 6.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | LYS | 1 | 0.988 | 0.992 | 53.531 | 5.543 | 5.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | LEU | 0 | -0.004 | 0.013 | 53.973 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | ALA | 0 | 0.015 | 0.010 | 52.949 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | GLU | -1 | -0.953 | -0.981 | 55.099 | -5.540 | -5.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | MET | 0 | -0.057 | -0.017 | 58.042 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | GLY | 0 | 0.025 | 0.019 | 58.587 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | ILE | 0 | -0.017 | -0.006 | 55.661 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | TYR | 0 | 0.054 | 0.006 | 53.246 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | PRO | 0 | -0.005 | 0.016 | 51.117 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | ALA | 0 | -0.002 | 0.018 | 51.154 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | VAL | 0 | -0.039 | -0.030 | 48.575 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | ASP | -1 | -0.797 | -0.901 | 51.013 | -5.815 | -5.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | PRO | 0 | -0.025 | -0.030 | 52.135 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | LEU | 0 | -0.055 | -0.035 | 54.541 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | ALA | 0 | 0.001 | 0.011 | 50.742 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | SER | 0 | -0.079 | -0.032 | 48.358 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | THR | 0 | 0.016 | 0.010 | 47.570 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | SER | 0 | 0.000 | -0.030 | 45.675 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | ARG | 1 | 0.810 | 0.890 | 41.043 | 7.764 | 7.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | ILE | 0 | -0.012 | 0.004 | 43.997 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | LEU | 0 | -0.037 | 0.001 | 46.874 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | SER | 0 | -0.008 | -0.010 | 49.119 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | PRO | 0 | -0.003 | -0.002 | 51.415 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | ALA | 0 | -0.064 | -0.039 | 50.605 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | VAL | 0 | -0.021 | 0.009 | 46.439 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | VAL | 0 | -0.003 | 0.002 | 49.538 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | GLY | 0 | 0.012 | 0.015 | 51.954 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | GLU | -1 | -0.882 | -0.983 | 55.276 | -5.537 | -5.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | GLU | -1 | -0.929 | -0.937 | 58.319 | -5.165 | -5.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | HIS | 0 | 0.028 | 0.005 | 52.145 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | TYR | 0 | 0.060 | 0.039 | 54.489 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | ARG | 1 | 0.959 | 0.978 | 56.431 | 5.026 | 5.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | VAL | 0 | -0.058 | -0.030 | 59.279 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | ALA | 0 | 0.053 | 0.034 | 55.244 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | ARG | 1 | 0.866 | 0.925 | 56.805 | 5.527 | 5.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | GLY | 0 | -0.012 | 0.002 | 59.006 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | VAL | 0 | 0.023 | -0.003 | 58.412 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | GLN | 0 | 0.047 | 0.029 | 53.703 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | GLN | 0 | -0.011 | -0.008 | 59.186 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | VAL | 0 | -0.016 | 0.000 | 62.600 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | LEU | 0 | 0.000 | -0.006 | 58.956 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | GLN | 0 | 0.006 | -0.004 | 57.891 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | ARG | 1 | 0.828 | 0.917 | 62.138 | 4.664 | 4.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | TYR | 0 | 0.002 | -0.009 | 63.809 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | ASN | 0 | -0.010 | -0.003 | 60.080 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | ASP | -1 | -0.808 | -0.904 | 64.506 | -4.857 | -4.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | LEU | 0 | -0.068 | -0.041 | 67.021 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | GLN | 0 | 0.001 | 0.001 | 65.374 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | ASP | -1 | -0.905 | -0.950 | 65.851 | -4.855 | -4.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | ILE | 0 | -0.053 | -0.032 | 69.072 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | ILE | 0 | -0.028 | -0.019 | 71.161 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | ALA | 0 | -0.053 | -0.015 | 70.355 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | ILE | 0 | -0.086 | -0.047 | 71.777 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | LEU | 0 | -0.036 | -0.014 | 74.607 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | GLY | 0 | 0.014 | 0.033 | 76.250 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | MET | 0 | -0.046 | -0.037 | 76.723 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | ASP | -1 | -0.926 | -0.958 | 77.988 | -3.879 | -3.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | GLU | -1 | -0.995 | -1.007 | 79.501 | -3.986 | -3.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | LEU | 0 | -0.014 | 0.011 | 73.938 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | SER | 0 | -0.041 | -0.048 | 76.491 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | ASP | -1 | -0.861 | -0.952 | 77.277 | -4.032 | -4.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | GLU | -1 | -0.903 | -0.956 | 74.033 | -4.373 | -4.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | ASP | -1 | -0.792 | -0.875 | 72.963 | -4.466 | -4.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | LYS | 1 | 0.952 | 0.967 | 72.623 | 4.005 | 4.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | LEU | 0 | -0.039 | 0.003 | 73.012 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | ILE | 0 | -0.001 | -0.020 | 69.259 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | VAL | 0 | 0.032 | 0.025 | 68.734 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | ALA | 0 | -0.018 | -0.010 | 69.030 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | ARG | 1 | 0.774 | 0.879 | 67.836 | 4.462 | 4.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | ALA | 0 | 0.036 | 0.023 | 64.984 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 397 | ARG | 1 | 0.886 | 0.944 | 64.379 | 4.637 | 4.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 398 | LYS | 1 | 0.859 | 0.964 | 65.607 | 4.528 | 4.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | ILE | 0 | 0.007 | -0.002 | 60.960 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | GLN | 0 | 0.027 | -0.005 | 59.974 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | ARG | 1 | 0.753 | 0.854 | 59.846 | 4.792 | 4.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 402 | PHE | 0 | -0.011 | 0.014 | 60.312 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 403 | LEU | 0 | -0.003 | 0.013 | 55.617 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 404 | SER | 0 | -0.045 | -0.024 | 55.498 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 405 | GLN | 0 | -0.020 | -0.039 | 52.589 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 406 | PRO | 0 | 0.019 | 0.015 | 54.661 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 407 | PHE | 0 | -0.001 | 0.005 | 48.620 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 408 | HIS | 0 | 0.029 | -0.009 | 48.328 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 409 | VAL | 0 | -0.011 | -0.008 | 44.888 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 410 | ALA | 0 | 0.000 | -0.002 | 47.920 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 411 | GLU | -1 | -0.877 | -0.911 | 51.176 | -5.796 | -5.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 412 | GLN | 0 | -0.010 | -0.019 | 47.383 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 413 | PHE | 0 | -0.051 | -0.019 | 48.368 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 414 | THR | 0 | -0.070 | -0.053 | 54.158 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 415 | GLY | 0 | -0.012 | 0.007 | 55.582 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 416 | MET | 0 | -0.074 | -0.027 | 56.518 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 417 | PRO | 0 | 0.010 | -0.004 | 55.571 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 418 | GLY | 0 | -0.010 | -0.011 | 52.587 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 419 | LYS | 1 | 0.800 | 0.900 | 53.150 | 5.697 | 5.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 420 | TYR | 0 | 0.019 | 0.005 | 47.069 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 421 | VAL | 0 | -0.088 | -0.054 | 52.100 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 422 | PRO | 0 | 0.084 | 0.055 | 52.222 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 423 | VAL | 0 | 0.042 | 0.021 | 50.989 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 424 | LYS | 1 | 0.906 | 0.965 | 53.567 | 5.549 | 5.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 425 | GLU | -1 | -0.836 | -0.940 | 56.624 | -5.220 | -5.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 426 | THR | 0 | -0.012 | 0.005 | 54.688 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 427 | VAL | 0 | -0.011 | 0.001 | 55.903 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 428 | ARG | 1 | 0.762 | 0.859 | 58.522 | 5.156 | 5.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 429 | GLY | 0 | 0.010 | -0.009 | 60.907 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 430 | PHE | 0 | 0.022 | -0.008 | 57.558 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 431 | LYS | 1 | 0.799 | 0.899 | 62.043 | 5.081 | 5.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 432 | GLU | -1 | -0.792 | -0.890 | 64.060 | -4.733 | -4.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 433 | ILE | 0 | -0.046 | -0.020 | 63.561 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 434 | LEU | 0 | -0.045 | -0.016 | 62.510 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 435 | GLU | -1 | -0.943 | -0.977 | 66.883 | -4.733 | -4.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 436 | GLY | 0 | 0.028 | 0.023 | 69.781 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 437 | LYS | 1 | 0.863 | 0.944 | 69.737 | 4.622 | 4.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 438 | HIS | 1 | 0.821 | 0.891 | 68.182 | 4.714 | 4.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 439 | ASP | -1 | -0.692 | -0.834 | 71.449 | -4.495 | -4.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 440 | ASN | 0 | -0.060 | -0.044 | 73.124 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 441 | LEU | 0 | 0.006 | 0.018 | 69.667 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 442 | PRO | 0 | 0.057 | 0.020 | 71.487 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 443 | GLU | -1 | -0.795 | -0.896 | 68.174 | -4.731 | -4.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 444 | GLU | -1 | -0.764 | -0.863 | 65.750 | -4.950 | -4.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 445 | ALA | 0 | -0.056 | -0.022 | 66.608 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 446 | PHE | 0 | -0.002 | -0.025 | 63.976 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 447 | TYR | 0 | -0.039 | -0.022 | 59.241 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 448 | MET | 0 | -0.053 | -0.011 | 56.204 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 449 | VAL | 0 | 0.004 | 0.011 | 59.944 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 450 | GLY | 0 | 0.057 | 0.005 | 57.606 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 451 | THR | 0 | 0.000 | -0.023 | 58.617 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 452 | ILE | 0 | 0.018 | 0.007 | 60.577 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 453 | ASP | -1 | -0.835 | -0.884 | 63.402 | -4.950 | -4.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 454 | GLU | -1 | -0.723 | -0.858 | 60.080 | -5.309 | -5.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 455 | ALA | 0 | 0.019 | 0.024 | 64.464 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 456 | VAL | 0 | -0.039 | -0.032 | 66.121 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 457 | GLU | -1 | -1.002 | -0.992 | 66.144 | -4.737 | -4.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 458 | LYS | 1 | 0.844 | 0.912 | 64.231 | 5.035 | 5.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 459 | ALA | 0 | -0.033 | -0.017 | 68.426 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 460 | LYS | 1 | 0.856 | 0.948 | 71.333 | 4.529 | 4.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 461 | LYS | 1 | 0.879 | 0.923 | 70.444 | 4.559 | 4.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 462 | LEU | -1 | -0.888 | -0.915 | 72.071 | -4.297 | -4.297 | 0.000 | 0.000 | 0.000 | 0.000 |