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: 4Q4LN
Calculation Name: 2EXH-A-Xray547
Preferred Name:
Target Type:
Ligand Name: 2-(n-morpholino)-ethanesulfonic acid | glycerol | calcium ion
Ligand 3-letter code: MES | GOL | CA
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2EXH
Chain ID: A
UniProt ID: Q09LX0
Base Structure: X-ray
Registration Date: 2025-10-04
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 533 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -12071787.789625 |
|---|---|
| FMO2-HF: Nuclear repulsion | 11857820.061859 |
| FMO2-HF: Total energy | -213967.727766 |
| FMO2-MP2: Total energy | -214603.068767 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)
Summations of interaction energy for
fragment #1(A:3:LYS)
| 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. |
| -541.003 | -525.662 | 24.537 | -20.196 | -19.684 | -0.241 |
Interaction energy analysis for fragmet #1(A:3:LYS)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 5 | LYS | 1 | 0.965 | 0.982 | 3.891 | 58.357 | 59.492 | -0.007 | -0.470 | -0.658 | 0.001 |
| 43 | A | 45 | ASP | -1 | -0.716 | -0.842 | 4.248 | -75.459 | -75.341 | -0.001 | -0.007 | -0.111 | 0.000 |
| 44 | A | 46 | LEU | 0 | -0.053 | -0.034 | 4.264 | -13.161 | -13.056 | -0.001 | -0.024 | -0.081 | 0.000 |
| 45 | A | 47 | LYS | 1 | 0.776 | 0.884 | 2.776 | 80.355 | 81.313 | 0.181 | -0.190 | -0.948 | -0.001 |
| 311 | A | 313 | GLU | -1 | -0.867 | -0.932 | 1.833 | -142.765 | -140.456 | 10.029 | -7.361 | -4.977 | -0.099 |
| 312 | A | 314 | ILE | 0 | 0.015 | 0.019 | 3.402 | 7.946 | 8.644 | 0.003 | -0.270 | -0.431 | -0.001 |
| 313 | A | 315 | ASP | -1 | -0.872 | -0.925 | 1.878 | -166.792 | -163.624 | 8.272 | -6.030 | -5.411 | -0.076 |
| 314 | A | 316 | GLY | 0 | 0.016 | -0.020 | 1.941 | 16.852 | 17.878 | 1.999 | -1.140 | -1.885 | -0.007 |
| 315 | A | 317 | PRO | 0 | -0.015 | -0.004 | 2.997 | -13.803 | -11.096 | 0.413 | -1.392 | -1.727 | -0.015 |
| 316 | A | 318 | SER | 0 | -0.057 | -0.044 | 2.149 | -40.151 | -38.493 | 3.626 | -2.749 | -2.536 | -0.039 |
| 317 | A | 319 | VAL | 0 | -0.056 | -0.030 | 3.199 | 15.830 | 16.133 | 0.003 | -0.083 | -0.224 | 0.000 |
| 318 | A | 320 | GLU | -1 | -0.934 | -0.963 | 3.246 | -70.497 | -69.672 | 0.021 | -0.435 | -0.411 | -0.004 |
| 319 | A | 321 | GLU | -1 | -0.867 | -0.914 | 4.275 | -85.737 | -85.406 | -0.001 | -0.045 | -0.284 | 0.000 |
| 4 | A | 6 | ASN | 0 | -0.007 | 0.009 | 5.936 | 5.067 | 5.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 7 | PRO | 0 | -0.053 | -0.052 | 9.289 | 0.971 | 0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 8 | ILE | 0 | 0.030 | 0.018 | 8.718 | -0.838 | -0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | LEU | 0 | -0.056 | -0.020 | 11.443 | 1.301 | 1.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | THR | 0 | 0.018 | 0.010 | 14.205 | 1.308 | 1.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | GLY | 0 | 0.043 | 0.010 | 16.773 | 1.161 | 1.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | PHE | 0 | -0.025 | 0.004 | 19.947 | -1.141 | -1.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | HIS | 1 | 0.768 | 0.887 | 18.537 | 32.351 | 32.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | PRO | 0 | 0.025 | 0.030 | 19.474 | -1.623 | -1.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | ASP | -1 | -0.722 | -0.847 | 21.802 | -25.088 | -25.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | PRO | 0 | 0.000 | 0.031 | 17.184 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | SER | 0 | 0.063 | 0.036 | 19.351 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | ILE | 0 | -0.070 | -0.033 | 12.050 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | CYS | 0 | -0.032 | -0.005 | 16.344 | 2.105 | 2.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 20 | ARG | 1 | 0.861 | 0.936 | 13.143 | 34.239 | 34.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | VAL | 0 | -0.009 | -0.007 | 15.695 | 2.002 | 2.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | GLY | 0 | 0.022 | 0.021 | 16.370 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | ASP | -1 | -0.837 | -0.915 | 11.672 | -40.070 | -40.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | ASP | -1 | -0.829 | -0.885 | 11.536 | -39.916 | -39.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | TYR | 0 | -0.039 | -0.042 | 9.793 | 1.333 | 1.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | TYR | 0 | 0.044 | 0.004 | 13.044 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | ILE | 0 | -0.001 | 0.002 | 12.707 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | ALA | 0 | -0.013 | 0.007 | 16.815 | 0.677 | 0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | VAL | 0 | 0.007 | 0.000 | 18.998 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | SER | 0 | 0.001 | -0.027 | 21.740 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | THR | 0 | -0.008 | -0.010 | 24.907 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | PHE | 0 | -0.024 | -0.015 | 26.639 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | GLU | -1 | -0.790 | -0.898 | 30.773 | -18.985 | -18.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 34 | TRP | 0 | 0.001 | -0.011 | 29.527 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 35 | PHE | 0 | 0.014 | 0.032 | 30.911 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | PRO | 0 | 0.002 | -0.015 | 28.847 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | GLY | 0 | -0.014 | -0.018 | 29.233 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | VAL | 0 | -0.012 | -0.016 | 24.409 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | ARG | 1 | 0.814 | 0.901 | 21.274 | 26.801 | 26.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | ILE | 0 | 0.003 | -0.006 | 18.989 | -0.787 | -0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | TYR | 0 | 0.066 | 0.044 | 15.220 | 1.178 | 1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | HIS | 0 | -0.023 | -0.021 | 14.223 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | SER | 0 | 0.027 | 0.001 | 8.935 | -2.622 | -2.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | LYS | 1 | 0.880 | 0.922 | 9.341 | 41.726 | 41.726 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | ASN | 0 | -0.077 | -0.055 | 5.543 | 6.715 | 6.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | TRP | 0 | -0.010 | -0.009 | 8.661 | 3.709 | 3.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | ARG | 1 | 0.929 | 0.975 | 12.065 | 35.675 | 35.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | LEU | 0 | -0.051 | -0.025 | 15.663 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | VAL | 0 | -0.015 | -0.014 | 18.174 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | ALA | 0 | 0.020 | 0.016 | 20.828 | 1.268 | 1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | ARG | 1 | 0.961 | 0.975 | 23.560 | 21.623 | 21.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | PRO | 0 | 0.003 | 0.008 | 25.408 | 0.856 | 0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | LEU | 0 | -0.020 | 0.017 | 28.291 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | ASN | 0 | 0.011 | -0.006 | 30.454 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | ARG | 1 | 0.848 | 0.924 | 33.230 | 18.241 | 18.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | LEU | 0 | 0.030 | 0.001 | 36.840 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | SER | 0 | -0.068 | -0.043 | 38.729 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | GLN | 0 | -0.011 | -0.009 | 32.210 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | LEU | 0 | 0.012 | 0.014 | 32.426 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | ASN | 0 | 0.019 | 0.003 | 36.357 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | MET | 0 | -0.041 | 0.013 | 32.916 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | ILE | 0 | 0.026 | 0.028 | 38.618 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | GLY | 0 | 0.008 | 0.000 | 41.568 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | ASN | 0 | -0.045 | -0.006 | 36.751 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | PRO | 0 | 0.016 | 0.014 | 38.237 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | ASP | -1 | -0.724 | -0.844 | 35.437 | -17.283 | -17.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | SER | 0 | -0.033 | -0.019 | 31.994 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | GLY | 0 | 0.022 | 0.021 | 33.249 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | GLY | 0 | -0.018 | -0.024 | 33.393 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | VAL | 0 | -0.038 | -0.020 | 28.336 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | TRP | 0 | 0.000 | -0.009 | 29.220 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | ALA | 0 | 0.019 | 0.005 | 25.697 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | PRO | 0 | -0.027 | 0.002 | 23.416 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | HIS | 0 | 0.005 | 0.015 | 22.588 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 78 | LEU | 0 | -0.013 | -0.001 | 19.416 | 0.978 | 0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | SER | 0 | -0.009 | -0.007 | 21.707 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | TYR | 0 | 0.048 | 0.014 | 21.518 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 81 | SER | 0 | 0.007 | 0.000 | 23.342 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 82 | ASP | -1 | -0.851 | -0.913 | 26.306 | -19.526 | -19.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | GLY | 0 | -0.004 | 0.006 | 26.933 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 84 | LYS | 1 | 0.929 | 0.980 | 26.711 | 18.843 | 18.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 85 | PHE | 0 | 0.039 | 0.008 | 19.971 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 86 | TRP | 0 | -0.078 | -0.056 | 25.314 | 1.515 | 1.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | LEU | 0 | -0.014 | -0.005 | 24.716 | -1.048 | -1.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | ILE | 0 | -0.032 | -0.014 | 27.073 | 1.039 | 1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | TYR | 0 | 0.017 | -0.023 | 27.971 | -0.940 | -0.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | THR | 0 | 0.014 | -0.008 | 30.403 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | ASP | -1 | -0.796 | -0.884 | 32.905 | -17.319 | -17.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | VAL | 0 | -0.032 | -0.017 | 34.386 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | LYS | 1 | 0.806 | 0.880 | 36.867 | 16.035 | 16.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | VAL | 0 | -0.014 | 0.002 | 40.155 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | VAL | 0 | 0.037 | 0.010 | 35.990 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | GLU | -1 | -0.957 | -0.986 | 37.433 | -16.153 | -16.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | GLY | 0 | -0.002 | 0.001 | 40.091 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | GLN | 0 | -0.056 | -0.040 | 41.179 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | TRP | 0 | 0.018 | 0.014 | 42.393 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | LYS | 1 | 0.853 | 0.935 | 35.656 | 16.774 | 16.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | ASP | -1 | -0.840 | -0.912 | 38.754 | -14.992 | -14.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | GLY | 0 | 0.035 | 0.006 | 38.046 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | HIS | 0 | -0.021 | 0.024 | 38.067 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | ASN | 0 | 0.016 | -0.001 | 34.388 | -0.832 | -0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | TYR | 0 | 0.007 | -0.007 | 33.895 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | LEU | 0 | -0.001 | 0.010 | 30.538 | -0.731 | -0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | VAL | 0 | -0.017 | 0.004 | 29.559 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | THR | 0 | -0.012 | -0.017 | 29.301 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | CYS | 0 | -0.006 | 0.010 | 27.355 | 0.829 | 0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | ASP | -1 | -0.863 | -0.927 | 27.164 | -20.194 | -20.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | THR | 0 | -0.056 | -0.050 | 24.392 | -0.980 | -0.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | ILE | 0 | -0.002 | 0.001 | 20.198 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | ASP | -1 | -0.849 | -0.918 | 23.321 | -24.450 | -24.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | GLY | 0 | 0.011 | 0.011 | 25.052 | 0.715 | 0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | ALA | 0 | -0.032 | -0.025 | 28.513 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | TRP | 0 | -0.018 | -0.019 | 24.485 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | SER | 0 | -0.013 | -0.008 | 31.151 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | ASP | -1 | -0.795 | -0.879 | 34.184 | -16.440 | -16.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | PRO | 0 | -0.029 | -0.005 | 35.512 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | ILE | 0 | -0.020 | -0.006 | 35.778 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | TYR | 0 | -0.035 | -0.035 | 36.506 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | LEU | 0 | -0.040 | -0.008 | 33.376 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | ASN | 0 | 0.000 | -0.016 | 36.753 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | SER | 0 | 0.057 | 0.016 | 38.696 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | SER | 0 | -0.024 | 0.004 | 38.991 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 126 | GLY | 0 | 0.049 | 0.018 | 36.920 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 127 | PHE | 0 | 0.017 | 0.016 | 31.235 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 128 | ASP | -1 | -0.795 | -0.897 | 28.472 | -22.160 | -22.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 129 | PRO | 0 | -0.008 | 0.008 | 29.726 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 130 | SER | 0 | -0.001 | -0.019 | 25.945 | -1.035 | -1.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 131 | LEU | 0 | -0.017 | -0.004 | 27.562 | 0.715 | 0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 132 | PHE | 0 | -0.010 | -0.004 | 26.304 | -0.875 | -0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 133 | HIS | 0 | 0.024 | -0.003 | 25.792 | 1.391 | 1.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 134 | ASP | -1 | -0.771 | -0.859 | 27.376 | -20.651 | -20.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 135 | GLU | -1 | -0.907 | -0.975 | 26.530 | -22.551 | -22.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 136 | ASP | -1 | -0.915 | -0.954 | 29.881 | -17.469 | -17.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 137 | GLY | 0 | -0.011 | -0.003 | 31.658 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 138 | ARG | 1 | 0.745 | 0.857 | 32.661 | 16.418 | 16.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 139 | LYS | 1 | 0.842 | 0.907 | 29.665 | 19.253 | 19.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 140 | TYR | 0 | 0.011 | -0.002 | 31.722 | 0.912 | 0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 141 | LEU | 0 | -0.025 | 0.002 | 31.365 | -0.692 | -0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 142 | VAL | 0 | 0.001 | -0.005 | 29.268 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 143 | ASN | 0 | 0.020 | 0.003 | 31.365 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 144 | MET | 0 | -0.037 | 0.027 | 32.204 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 145 | TYR | 0 | -0.009 | -0.010 | 34.007 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 146 | TRP | 0 | 0.030 | -0.022 | 35.825 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 147 | ASP | -1 | -0.901 | -0.946 | 39.301 | -13.985 | -13.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 148 | HIS | 0 | 0.071 | 0.036 | 41.744 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 149 | ARG | 1 | 0.846 | 0.920 | 44.242 | 13.923 | 13.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 150 | VAL | 0 | 0.026 | 0.002 | 45.373 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 151 | ASP | -1 | -0.842 | -0.903 | 46.314 | -13.186 | -13.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 152 | HIS | 1 | 0.763 | 0.873 | 43.505 | 13.621 | 13.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 153 | HIS | 0 | 0.030 | 0.020 | 35.448 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 154 | PRO | 0 | 0.031 | 0.010 | 37.695 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 155 | PHE | 0 | 0.032 | 0.029 | 32.171 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 156 | TYR | 0 | -0.016 | -0.009 | 36.389 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 157 | GLY | 0 | 0.037 | 0.015 | 35.300 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 158 | ILE | 0 | -0.008 | 0.010 | 30.806 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 159 | VAL | 0 | -0.048 | -0.022 | 34.409 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 160 | LEU | 0 | 0.022 | 0.016 | 32.888 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 161 | GLN | 0 | -0.030 | -0.036 | 35.922 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 162 | GLU | -1 | -0.794 | -0.853 | 36.052 | -16.478 | -16.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 163 | TYR | 0 | 0.032 | 0.001 | 34.313 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 164 | SER | 0 | -0.018 | 0.003 | 36.469 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 165 | VAL | 0 | 0.047 | -0.003 | 34.244 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 166 | GLU | -1 | -0.978 | -0.975 | 37.065 | -14.277 | -14.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 167 | GLN | 0 | -0.017 | -0.033 | 40.573 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 168 | LYS | 1 | 0.913 | 0.974 | 38.807 | 15.377 | 15.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 169 | LYS | 1 | 0.986 | 1.003 | 39.867 | 13.916 | 13.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 170 | LEU | 0 | 0.006 | 0.008 | 36.389 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 171 | VAL | 0 | -0.056 | -0.032 | 40.003 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 172 | GLY | 0 | 0.035 | 0.022 | 41.352 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 173 | GLU | -1 | -0.905 | -0.951 | 43.813 | -13.486 | -13.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 174 | PRO | 0 | -0.006 | 0.004 | 40.712 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 175 | LYS | 1 | 0.866 | 0.927 | 39.627 | 14.988 | 14.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 176 | ILE | 0 | -0.038 | -0.013 | 37.808 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 177 | ILE | 0 | 0.013 | 0.018 | 32.341 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 178 | PHE | 0 | 0.027 | 0.013 | 30.021 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 179 | LYS | 1 | 0.829 | 0.896 | 34.961 | 16.074 | 16.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 180 | GLY | 0 | 0.023 | 0.029 | 31.839 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 181 | THR | 0 | -0.068 | -0.067 | 29.305 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 182 | ASP | -1 | -0.932 | -0.980 | 32.120 | -18.505 | -18.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 183 | LEU | 0 | 0.003 | 0.001 | 26.793 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 184 | ARG | 1 | 0.876 | 0.952 | 30.956 | 17.075 | 17.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 185 | ILE | 0 | -0.033 | -0.019 | 30.562 | -0.571 | -0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 186 | THR | 0 | -0.036 | -0.023 | 30.084 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 187 | GLU | -1 | -0.881 | -0.966 | 27.659 | -20.785 | -20.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 188 | GLY | 0 | 0.025 | 0.005 | 25.877 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 189 | PRO | 0 | -0.060 | -0.015 | 25.708 | -0.805 | -0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 190 | HIS | 1 | 0.868 | 0.913 | 23.019 | 25.870 | 25.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 191 | LEU | 0 | 0.019 | 0.020 | 25.396 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 192 | TYR | 0 | 0.017 | 0.006 | 19.847 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 193 | LYS | 1 | 0.940 | 0.994 | 23.975 | 21.702 | 21.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 194 | ILE | 0 | -0.011 | -0.011 | 20.436 | -1.034 | -1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 195 | ASN | 0 | -0.004 | -0.007 | 23.814 | 0.980 | 0.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 196 | GLY | 0 | 0.017 | 0.012 | 25.463 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 197 | TYR | 0 | -0.059 | -0.027 | 27.264 | 0.690 | 0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 198 | TYR | 0 | -0.073 | -0.054 | 27.118 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 199 | TYR | 0 | -0.042 | -0.059 | 24.206 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 200 | LEU | 0 | -0.013 | -0.001 | 25.918 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 201 | LEU | 0 | -0.028 | -0.009 | 20.364 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 202 | THR | 0 | -0.004 | -0.014 | 24.766 | 1.008 | 1.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 203 | ALA | 0 | -0.005 | 0.002 | 24.264 | -1.109 | -1.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 204 | GLU | -1 | -0.690 | -0.780 | 25.319 | -19.740 | -19.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 205 | GLY | 0 | 0.038 | 0.015 | 26.172 | -0.813 | -0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 206 | GLY | 0 | 0.033 | 0.017 | 28.033 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 207 | THR | 0 | 0.032 | 0.018 | 24.569 | -0.742 | -0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 208 | ARG | 1 | 0.924 | 0.959 | 25.128 | 19.409 | 19.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 209 | TYR | 0 | 0.011 | -0.040 | 22.793 | -1.071 | -1.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 210 | ASN | 0 | -0.019 | -0.014 | 24.574 | -0.664 | -0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 211 | HIS | 0 | -0.077 | 0.002 | 21.690 | 0.636 | 0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 212 | ALA | 0 | 0.050 | 0.035 | 22.016 | -0.855 | -0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 213 | ALA | 0 | -0.006 | -0.005 | 20.039 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 214 | THR | 0 | -0.028 | -0.027 | 22.043 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 215 | ILE | 0 | -0.035 | -0.014 | 21.790 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 216 | ALA | 0 | 0.018 | 0.014 | 24.916 | 0.507 | 0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 217 | ARG | 1 | 0.779 | 0.875 | 27.213 | 21.455 | 21.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 218 | SER | 0 | 0.022 | -0.003 | 29.291 | 0.892 | 0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 219 | THR | 0 | 0.024 | 0.015 | 31.268 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 220 | SER | 0 | -0.031 | 0.003 | 33.481 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 221 | LEU | 0 | 0.072 | 0.057 | 31.579 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 222 | TYR | 0 | -0.002 | -0.010 | 33.931 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 223 | GLY | 0 | -0.005 | 0.021 | 35.358 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 224 | PRO | 0 | -0.035 | -0.042 | 36.239 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 225 | TYR | 0 | -0.035 | -0.034 | 29.988 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 226 | GLU | -1 | -0.840 | -0.886 | 30.808 | -19.846 | -19.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 227 | VAL | 0 | 0.005 | -0.024 | 28.346 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 228 | HIS | 0 | -0.006 | -0.001 | 21.327 | 1.200 | 1.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 229 | PRO | 0 | -0.004 | -0.003 | 25.755 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 230 | ASP | -1 | -0.869 | -0.919 | 22.938 | -24.406 | -24.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 231 | ASN | 0 | -0.024 | -0.008 | 23.261 | -1.626 | -1.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 232 | PRO | 0 | -0.032 | -0.029 | 21.786 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 233 | LEU | 0 | 0.008 | 0.024 | 17.905 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 234 | LEU | 0 | -0.041 | -0.030 | 14.847 | -1.979 | -1.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 235 | THR | 0 | 0.019 | -0.005 | 18.325 | 1.783 | 1.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 236 | SER | 0 | 0.021 | -0.008 | 17.634 | -1.170 | -1.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 237 | TRP | 0 | 0.004 | 0.028 | 19.561 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 238 | PRO | 0 | 0.029 | 0.016 | 21.296 | 0.709 | 0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 239 | TYR | 0 | -0.043 | -0.015 | 18.197 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 240 | PRO | 0 | -0.002 | -0.008 | 19.811 | -0.905 | -0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 241 | ARG | 1 | 0.953 | 0.963 | 19.930 | 24.485 | 24.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 242 | ASN | 0 | -0.016 | 0.009 | 13.970 | -1.561 | -1.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 243 | PRO | 0 | 0.040 | 0.021 | 13.399 | 1.369 | 1.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 244 | LEU | 0 | 0.001 | 0.009 | 10.969 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 245 | GLN | 0 | 0.009 | 0.003 | 15.579 | 1.869 | 1.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 246 | LYS | 1 | 0.834 | 0.916 | 18.757 | 23.612 | 23.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 247 | ALA | 0 | 0.031 | 0.033 | 16.657 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 248 | GLY | 0 | 0.031 | 0.008 | 18.411 | 1.046 | 1.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 249 | HIS | 0 | -0.029 | -0.037 | 19.495 | -2.095 | -2.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 250 | ALA | 0 | 0.040 | 0.027 | 17.895 | -0.973 | -0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 251 | SER | 0 | -0.022 | -0.023 | 17.944 | 1.295 | 1.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 252 | ILE | 0 | -0.025 | -0.004 | 16.119 | -2.368 | -2.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 253 | VAL | 0 | -0.016 | -0.002 | 11.631 | 1.446 | 1.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 254 | HIS | 1 | 0.827 | 0.905 | 13.540 | 34.903 | 34.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 255 | THR | 0 | 0.008 | -0.025 | 8.359 | 3.161 | 3.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 256 | HIS | 0 | 0.025 | 0.033 | 9.069 | 3.290 | 3.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 257 | THR | 0 | -0.031 | -0.039 | 7.415 | 2.646 | 2.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 258 | ASP | -1 | -0.852 | -0.908 | 10.327 | -36.948 | -36.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 259 | GLU | -1 | -0.740 | -0.798 | 6.431 | -75.752 | -75.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 260 | TRP | 0 | 0.027 | 0.004 | 10.606 | 2.433 | 2.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 261 | PHE | 0 | 0.009 | -0.004 | 6.146 | -3.219 | -3.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 262 | LEU | 0 | 0.017 | 0.011 | 11.794 | 3.837 | 3.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 263 | VAL | 0 | 0.011 | 0.009 | 12.584 | -2.932 | -2.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 264 | HIS | 0 | -0.025 | -0.030 | 12.118 | 4.755 | 4.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 265 | LEU | 0 | -0.010 | 0.007 | 15.902 | -1.340 | -1.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 266 | THR | 0 | -0.020 | -0.031 | 14.377 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 267 | GLY | 0 | 0.026 | 0.011 | 17.678 | 0.506 | 0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 268 | ARG | 1 | 0.836 | 0.880 | 14.499 | 35.619 | 35.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 269 | PRO | 0 | -0.040 | -0.033 | 18.684 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 270 | LEU | 0 | -0.015 | -0.001 | 20.432 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 271 | PRO | 0 | -0.030 | 0.000 | 21.568 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 272 | ARG | 1 | 0.888 | 0.934 | 23.071 | 23.819 | 23.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 273 | GLU | -1 | -0.874 | -0.947 | 23.486 | -23.560 | -23.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 274 | GLY | 0 | -0.021 | -0.006 | 26.377 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 275 | GLN | 0 | -0.024 | -0.002 | 28.732 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 276 | PRO | 0 | 0.010 | -0.002 | 28.952 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 277 | LEU | 0 | -0.020 | -0.007 | 23.761 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 278 | LEU | 0 | -0.006 | -0.023 | 26.745 | -0.782 | -0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 279 | GLU | -1 | -0.918 | -0.934 | 29.164 | -17.142 | -17.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 280 | HIS | 0 | 0.019 | 0.003 | 28.944 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 281 | ARG | 1 | 0.772 | 0.872 | 22.379 | 23.976 | 23.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 282 | GLY | 0 | 0.033 | 0.025 | 24.400 | -1.041 | -1.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 283 | TYR | 0 | 0.006 | -0.005 | 25.540 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 284 | CYS | 0 | -0.008 | 0.019 | 22.348 | -0.825 | -0.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 285 | PRO | 0 | 0.019 | 0.012 | 23.269 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 286 | LEU | 0 | -0.043 | -0.014 | 18.837 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 287 | GLY | 0 | 0.023 | 0.010 | 22.206 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 288 | ARG | 1 | 0.707 | 0.847 | 21.017 | 24.051 | 24.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 289 | GLU | -1 | -0.718 | -0.815 | 16.729 | -34.172 | -34.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 290 | THR | 0 | 0.025 | -0.007 | 14.138 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 291 | ALA | 0 | -0.021 | -0.017 | 11.711 | -2.424 | -2.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 292 | ILE | 0 | 0.015 | 0.004 | 8.130 | 2.157 | 2.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 293 | GLN | 0 | 0.009 | 0.033 | 8.941 | -2.449 | -2.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 294 | ARG | 1 | 0.871 | 0.921 | 5.945 | 74.385 | 74.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 295 | LEU | 0 | -0.031 | -0.017 | 9.783 | 3.379 | 3.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 296 | GLU | -1 | -0.869 | -0.916 | 12.791 | -40.380 | -40.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 297 | TRP | 0 | -0.021 | -0.026 | 15.276 | 2.176 | 2.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 298 | LYS | 1 | 0.873 | 0.928 | 17.966 | 32.130 | 32.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 299 | ASP | -1 | -0.860 | -0.926 | 22.237 | -23.480 | -23.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 300 | GLY | 0 | -0.001 | 0.008 | 24.448 | 0.769 | 0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 301 | TRP | 0 | 0.031 | 0.026 | 23.074 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 302 | PRO | 0 | 0.008 | 0.021 | 18.285 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 303 | TYR | 0 | -0.030 | -0.052 | 17.296 | 1.127 | 1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 304 | VAL | 0 | 0.005 | -0.001 | 12.301 | -2.347 | -2.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 305 | VAL | 0 | -0.027 | -0.014 | 9.498 | 1.266 | 1.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 306 | GLY | 0 | 0.008 | 0.003 | 10.715 | -2.659 | -2.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 307 | GLY | 0 | 0.008 | 0.017 | 12.267 | 1.817 | 1.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 308 | ASN | 0 | 0.021 | 0.013 | 14.779 | -2.179 | -2.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 309 | GLY | 0 | 0.044 | 0.013 | 15.381 | 1.684 | 1.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 310 | PRO | 0 | -0.055 | -0.010 | 12.597 | -2.464 | -2.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 311 | SER | 0 | 0.039 | 0.019 | 8.328 | 1.172 | 1.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 312 | LEU | 0 | -0.005 | -0.014 | 8.280 | -2.610 | -2.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 322 | VAL | 0 | -0.023 | -0.019 | 5.443 | 7.786 | 7.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 323 | SER | 0 | -0.022 | -0.005 | 8.766 | 1.027 | 1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 324 | TRP | 0 | -0.028 | -0.032 | 10.002 | 3.800 | 3.800 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 325 | GLU | -1 | -0.924 | -0.953 | 13.655 | -29.246 | -29.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 326 | LYS | 1 | 0.822 | 0.912 | 16.900 | 27.217 | 27.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 327 | ASP | -1 | -0.766 | -0.860 | 18.664 | -29.370 | -29.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 328 | TYR | 0 | 0.002 | -0.017 | 19.525 | 1.387 | 1.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 329 | ASP | -1 | -0.817 | -0.882 | 22.772 | -23.911 | -23.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 330 | GLU | -1 | -0.913 | -0.959 | 23.858 | -24.791 | -24.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 331 | LYS | 1 | 0.878 | 0.933 | 25.326 | 18.437 | 18.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 332 | ASP | -1 | -0.831 | -0.908 | 28.822 | -20.405 | -20.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 333 | ASP | -1 | -0.818 | -0.946 | 30.370 | -17.589 | -17.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 334 | PHE | 0 | -0.064 | -0.038 | 32.534 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 335 | ASP | -1 | -0.895 | -0.943 | 33.159 | -17.661 | -17.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 336 | GLY | 0 | -0.044 | -0.008 | 33.020 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 337 | ASP | -1 | -0.919 | -0.971 | 33.953 | -17.123 | -17.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 338 | THR | 0 | -0.068 | -0.037 | 30.925 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 339 | LEU | 0 | 0.010 | 0.008 | 31.517 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 340 | ASN | 0 | 0.035 | 0.006 | 24.545 | -0.831 | -0.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 341 | HIS | 0 | -0.037 | -0.038 | 21.362 | 1.194 | 1.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 342 | HIS | 0 | -0.045 | -0.032 | 20.113 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 343 | PHE | 0 | -0.060 | -0.016 | 24.939 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 344 | GLN | 0 | -0.041 | -0.023 | 26.955 | -1.184 | -1.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 345 | THR | 0 | 0.040 | 0.018 | 30.339 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 346 | LEU | 0 | -0.009 | -0.004 | 33.413 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 347 | ARG | 1 | 0.769 | 0.870 | 35.056 | 17.273 | 17.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 348 | ILE | 0 | -0.017 | -0.011 | 36.637 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 349 | PRO | 0 | 0.000 | 0.019 | 36.351 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 350 | LEU | 0 | -0.013 | -0.007 | 37.296 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 351 | GLY | 0 | 0.064 | 0.039 | 39.049 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 352 | GLU | -1 | -0.778 | -0.860 | 40.999 | -15.382 | -15.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 353 | ASP | -1 | -0.917 | -0.961 | 42.955 | -13.860 | -13.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 354 | ILE | 0 | -0.082 | -0.045 | 41.702 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 355 | ALA | 0 | 0.007 | -0.009 | 38.421 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 356 | THR | 0 | -0.035 | -0.037 | 40.106 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 357 | LEU | 0 | 0.016 | 0.016 | 34.894 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 358 | LYS | 1 | 0.837 | 0.907 | 39.350 | 15.798 | 15.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 359 | ALA | 0 | -0.048 | -0.021 | 42.726 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 360 | ARG | 1 | 0.800 | 0.882 | 43.650 | 14.334 | 14.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 361 | PRO | 0 | 0.009 | 0.004 | 41.680 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 362 | GLY | 0 | 0.059 | 0.053 | 37.994 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 363 | HIS | 0 | 0.029 | 0.023 | 38.822 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 364 | LEU | 0 | -0.017 | 0.014 | 35.371 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 365 | ARG | 1 | 0.809 | 0.885 | 38.583 | 13.865 | 13.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 366 | LEU | 0 | -0.024 | -0.013 | 38.287 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 367 | TYR | 0 | -0.007 | -0.012 | 42.300 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 368 | GLY | 0 | 0.014 | 0.005 | 44.906 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 369 | ARG | 1 | 0.786 | 0.881 | 44.187 | 13.865 | 13.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 370 | GLU | -1 | -0.741 | -0.841 | 44.946 | -13.758 | -13.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 371 | SER | 0 | -0.026 | -0.039 | 44.720 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 372 | LEU | 0 | 0.046 | 0.025 | 38.468 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 373 | THR | 0 | 0.000 | 0.008 | 40.558 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 374 | SER | 0 | -0.041 | -0.039 | 43.032 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 375 | ARG | 1 | 0.947 | 0.977 | 40.694 | 14.420 | 14.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 376 | PHE | 0 | -0.024 | -0.020 | 41.816 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 377 | THR | 0 | 0.018 | 0.014 | 41.772 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 378 | GLN | 0 | -0.014 | -0.021 | 39.488 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 379 | ALA | 0 | 0.045 | 0.026 | 39.874 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 380 | PHE | 0 | -0.040 | -0.032 | 34.388 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 381 | VAL | 0 | 0.036 | 0.021 | 32.974 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 382 | ALA | 0 | 0.011 | 0.004 | 31.543 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 383 | ARG | 1 | 0.877 | 0.946 | 22.067 | 25.522 | 25.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 384 | ARG | 1 | 0.812 | 0.902 | 22.830 | 25.496 | 25.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 385 | TRP | 0 | 0.002 | 0.001 | 23.955 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 386 | GLN | 0 | -0.043 | -0.031 | 18.520 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 387 | HIS | 0 | 0.024 | 0.038 | 17.251 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 388 | PHE | 0 | -0.015 | -0.024 | 17.363 | 1.173 | 1.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 389 | HIS | 0 | 0.021 | 0.014 | 19.879 | 1.949 | 1.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 390 | PHE | 0 | 0.027 | 0.009 | 21.831 | -0.982 | -0.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 391 | VAL | 0 | 0.013 | 0.019 | 24.462 | 1.008 | 1.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 392 | ALA | 0 | 0.001 | -0.009 | 27.182 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 393 | GLU | -1 | -0.811 | -0.868 | 29.584 | -17.751 | -17.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 394 | THR | 0 | -0.026 | -0.027 | 32.708 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 395 | LYS | 1 | 0.849 | 0.943 | 35.483 | 15.803 | 15.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 396 | VAL | 0 | 0.006 | -0.006 | 38.761 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 397 | SER | 0 | -0.007 | 0.022 | 41.535 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 398 | PHE | 0 | 0.047 | -0.005 | 45.217 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 399 | ARG | 1 | 0.874 | 0.931 | 47.351 | 12.292 | 12.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 400 | PRO | 0 | -0.005 | 0.037 | 49.567 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 401 | THR | 0 | -0.006 | -0.027 | 51.855 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 402 | THR | 0 | 0.026 | 0.013 | 54.033 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 403 | PHE | 0 | 0.087 | 0.058 | 52.423 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 404 | GLN | 0 | -0.080 | -0.056 | 51.510 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 405 | GLN | 0 | -0.023 | 0.011 | 49.811 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 406 | SER | 0 | -0.025 | -0.007 | 45.272 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 407 | ALA | 0 | 0.041 | 0.029 | 43.106 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 408 | GLY | 0 | 0.009 | 0.010 | 40.725 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 409 | LEU | 0 | -0.007 | 0.026 | 33.211 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 410 | VAL | 0 | -0.027 | -0.013 | 35.694 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 411 | ASN | 0 | 0.019 | 0.002 | 30.650 | -1.265 | -1.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 412 | TYR | 0 | 0.022 | -0.005 | 31.803 | 0.762 | 0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 413 | TYR | 0 | -0.013 | -0.025 | 28.016 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 414 | ASN | 0 | 0.029 | 0.012 | 32.033 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 415 | THR | 0 | 0.001 | -0.020 | 35.178 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 416 | GLN | 0 | -0.051 | -0.032 | 38.419 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 417 | ASN | 0 | -0.010 | -0.019 | 34.995 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 418 | TRP | 0 | 0.009 | -0.002 | 35.079 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 419 | THR | 0 | -0.018 | 0.010 | 34.962 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 420 | THR | 0 | -0.025 | -0.027 | 36.648 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 421 | LEU | 0 | 0.020 | 0.034 | 38.456 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 422 | GLN | 0 | -0.032 | -0.040 | 40.143 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 423 | ILE | 0 | 0.019 | 0.011 | 42.987 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 424 | THR | 0 | -0.001 | -0.037 | 46.023 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 425 | TRP | 0 | -0.013 | -0.004 | 49.345 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 426 | HIS | 0 | 0.018 | 0.004 | 53.159 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 427 | GLU | -1 | -0.897 | -0.959 | 55.484 | -11.000 | -11.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 428 | GLU | -1 | -0.992 | -0.983 | 58.593 | -10.152 | -10.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 429 | LYS | 1 | 0.778 | 0.863 | 52.733 | 11.899 | 11.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 430 | GLY | 0 | 0.033 | 0.039 | 55.468 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 431 | ARG | 1 | 0.780 | 0.889 | 49.169 | 12.624 | 12.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 432 | ILE | 0 | -0.007 | -0.002 | 50.065 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 433 | LEU | 0 | 0.013 | 0.002 | 43.368 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 434 | GLU | -1 | -0.819 | -0.903 | 45.452 | -13.148 | -13.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 435 | LEU | 0 | -0.025 | -0.014 | 39.474 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 436 | MET | 0 | -0.027 | -0.007 | 41.738 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 437 | THR | 0 | -0.030 | -0.027 | 39.355 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 438 | CYS | 0 | -0.016 | 0.013 | 39.400 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 439 | ASP | -1 | -0.754 | -0.841 | 38.182 | -16.864 | -16.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 440 | HIS | 0 | -0.002 | -0.017 | 36.223 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 441 | LEU | 0 | -0.025 | -0.022 | 40.588 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 442 | VAL | 0 | -0.029 | -0.001 | 43.138 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 443 | VAL | 0 | 0.010 | 0.000 | 43.120 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 444 | ASP | -1 | -0.823 | -0.887 | 43.694 | -13.349 | -13.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 445 | GLN | 0 | -0.017 | -0.021 | 44.392 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 446 | PRO | 0 | -0.009 | 0.000 | 41.719 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 447 | LEU | 0 | -0.036 | -0.020 | 43.845 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 448 | ARG | 1 | 0.906 | 0.948 | 46.793 | 13.212 | 13.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 449 | GLY | 0 | -0.031 | -0.017 | 50.291 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 450 | ARG | 1 | 0.809 | 0.889 | 45.226 | 13.416 | 13.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 451 | GLU | -1 | -0.768 | -0.859 | 48.750 | -12.363 | -12.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 452 | ILE | 0 | -0.021 | 0.000 | 46.158 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 453 | VAL | 0 | 0.044 | 0.018 | 49.371 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 454 | VAL | 0 | -0.029 | -0.014 | 47.905 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 455 | PRO | 0 | -0.013 | -0.003 | 50.657 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 456 | ASP | -1 | -0.879 | -0.953 | 52.120 | -11.621 | -11.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 457 | ASP | -1 | -0.887 | -0.943 | 53.652 | -11.907 | -11.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 458 | ILE | 0 | -0.037 | 0.004 | 47.463 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 459 | GLU | -1 | -0.866 | -0.918 | 46.972 | -13.348 | -13.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 460 | TYR | 0 | -0.033 | -0.062 | 42.576 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 461 | VAL | 0 | -0.011 | -0.006 | 42.655 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 462 | TYR | 0 | -0.014 | 0.009 | 38.095 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 463 | LEU | 0 | -0.029 | -0.021 | 37.653 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 464 | ARG | 1 | 0.857 | 0.922 | 32.652 | 17.662 | 17.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 465 | VAL | 0 | -0.030 | -0.017 | 30.317 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 466 | THR | 0 | 0.017 | 0.006 | 28.699 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 467 | VAL | 0 | -0.039 | -0.016 | 25.721 | 0.768 | 0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 468 | GLN | 0 | 0.035 | 0.011 | 25.638 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 469 | ALA | 0 | 0.022 | -0.001 | 22.724 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 470 | THR | 0 | -0.008 | 0.002 | 24.390 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 471 | THR | 0 | -0.041 | -0.008 | 27.277 | 0.852 | 0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 472 | TYR | 0 | 0.023 | -0.004 | 28.820 | -0.696 | -0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 473 | LYS | 1 | 0.846 | 0.914 | 31.149 | 17.132 | 17.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 474 | TYR | 0 | 0.026 | 0.014 | 33.582 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 475 | SER | 0 | -0.013 | -0.008 | 35.757 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 476 | TYR | 0 | 0.022 | 0.007 | 38.064 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 477 | SER | 0 | 0.049 | 0.005 | 40.465 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 478 | PHE | 0 | 0.029 | -0.007 | 42.198 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 479 | ASP | -1 | -0.755 | -0.853 | 43.516 | -14.123 | -14.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 480 | GLY | 0 | 0.022 | 0.018 | 39.756 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 481 | MET | 0 | -0.107 | -0.044 | 38.721 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 482 | ASN | 0 | -0.067 | -0.060 | 40.240 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 483 | TRP | 0 | -0.043 | -0.018 | 36.844 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 484 | ILE | 0 | -0.017 | -0.003 | 40.533 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 485 | ASP | -1 | -0.809 | -0.902 | 36.848 | -17.056 | -17.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 486 | LEU | 0 | -0.011 | 0.006 | 39.360 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 487 | PRO | 0 | -0.049 | -0.022 | 39.904 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 488 | VAL | 0 | -0.043 | -0.038 | 39.327 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 489 | THR | 0 | -0.018 | -0.004 | 34.311 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 490 | PHE | 0 | -0.012 | 0.001 | 34.019 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 491 | GLU | -1 | -0.793 | -0.904 | 31.884 | -17.669 | -17.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 492 | SER | 0 | 0.020 | -0.019 | 27.249 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 493 | TYR | 0 | -0.042 | -0.012 | 28.572 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 494 | LYS | 1 | 0.864 | 0.945 | 29.526 | 16.583 | 16.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 495 | LEU | 0 | -0.030 | 0.002 | 29.839 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 496 | SER | 0 | 0.021 | -0.025 | 26.925 | -0.943 | -0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 497 | ASP | -1 | -0.777 | -0.869 | 25.342 | -22.984 | -22.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 498 | ASP | -1 | -0.867 | -0.926 | 26.102 | -22.461 | -22.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 499 | TYR | 0 | -0.066 | -0.046 | 29.401 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 500 | ILE | 0 | 0.017 | 0.024 | 31.978 | 0.775 | 0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 501 | LYS | 1 | 0.805 | 0.886 | 34.328 | 16.806 | 16.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 502 | SER | 0 | 0.032 | 0.031 | 35.706 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 503 | ARG | 1 | 0.809 | 0.897 | 33.493 | 16.576 | 16.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 504 | ALA | 0 | 0.007 | 0.017 | 32.735 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 505 | ALA | 0 | -0.025 | -0.014 | 31.148 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 506 | PHE | 0 | 0.003 | 0.001 | 27.805 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 507 | THR | 0 | 0.049 | 0.031 | 26.699 | -0.875 | -0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 508 | GLY | 0 | 0.040 | -0.003 | 25.256 | -1.265 | -1.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 509 | ALA | 0 | -0.032 | 0.006 | 26.123 | 0.677 | 0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 510 | PHE | 0 | -0.024 | -0.014 | 26.569 | -1.120 | -1.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 511 | VAL | 0 | -0.004 | -0.002 | 27.872 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 512 | GLY | 0 | -0.003 | -0.006 | 30.327 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 513 | MET | 0 | 0.001 | 0.041 | 32.976 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 514 | HIS | 0 | -0.033 | -0.024 | 36.361 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 515 | CYS | 0 | 0.009 | 0.016 | 39.526 | 0.337 | 0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 516 | ARG | 1 | 0.905 | 0.973 | 43.193 | 13.193 | 13.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 517 | ASP | -1 | -0.699 | -0.860 | 46.166 | -12.117 | -12.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 518 | GLY | 0 | -0.043 | -0.017 | 49.737 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 519 | SER | 0 | -0.092 | -0.059 | 51.615 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 520 | GLY | 0 | -0.025 | -0.012 | 53.002 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 521 | GLN | 0 | -0.026 | -0.011 | 53.986 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 522 | ASN | 0 | -0.015 | 0.008 | 49.666 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 523 | ASN | 0 | -0.007 | -0.012 | 50.812 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 524 | TYR | 0 | -0.015 | -0.021 | 46.369 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 525 | ALA | 0 | -0.032 | -0.002 | 43.346 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 526 | ASP | -1 | -0.774 | -0.844 | 42.735 | -14.196 | -14.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 527 | PHE | 0 | -0.010 | -0.031 | 37.575 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 528 | ASP | -1 | -0.786 | -0.885 | 38.523 | -16.116 | -16.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 529 | TYR | 0 | 0.028 | -0.008 | 33.159 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 530 | PHE | 0 | 0.000 | -0.015 | 28.710 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 531 | LEU | 0 | -0.028 | -0.004 | 27.713 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 532 | TYR | 0 | -0.056 | -0.056 | 21.660 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 533 | LYS | 1 | 0.826 | 0.901 | 23.379 | 24.067 | 24.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 534 | GLU | -1 | -0.887 | -0.941 | 16.590 | -34.458 | -34.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 535 | LEU | -1 | -0.942 | -0.967 | 20.392 | -27.580 | -27.580 | 0.000 | 0.000 | 0.000 | 0.000 |