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: KK433
Calculation Name: 1W3B-A-Xray547
Preferred Name: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit
Target Type: SINGLE PROTEIN
Ligand Name: calcium ion
Ligand 3-letter code: CA
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1W3B
Chain ID: A
ChEMBL ID: CHEMBL5955
UniProt ID: O15294
Base Structure: X-ray
Registration Date: 2025-10-03
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 388 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5616969.679829 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5463812.48635 |
| FMO2-HF: Total energy | -153157.193479 |
| FMO2-MP2: Total energy | -153602.4651 |
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:13:GLY)
Summations of interaction energy for
fragment #1(A:13:GLY)
| 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. |
| -50.938 | -50.134 | -0.009 | -0.316 | -0.479 | 0 |
Interaction energy analysis for fragmet #1(A:13:GLY)
| 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 | 15 | MET | 0 | 0.036 | 0.038 | 3.854 | 3.323 | 4.127 | -0.009 | -0.316 | -0.479 | 0.000 |
| 4 | A | 16 | GLU | -1 | -0.798 | -0.905 | 5.299 | -34.158 | -34.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 17 | LEU | 0 | -0.032 | -0.022 | 7.991 | 2.925 | 2.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 18 | ALA | 0 | -0.017 | -0.012 | 11.058 | 2.004 | 2.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 19 | HIS | 0 | 0.068 | 0.032 | 11.944 | 0.969 | 0.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 20 | ARG | 1 | 0.862 | 0.909 | 8.419 | 30.105 | 30.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 21 | GLU | 0 | -0.007 | 0.004 | 14.523 | 0.988 | 0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 22 | TYR | 0 | 0.014 | 0.002 | 16.566 | 0.932 | 0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 23 | GLN | 0 | -0.028 | -0.016 | 16.902 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 24 | ALA | 0 | -0.018 | -0.002 | 19.072 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 25 | GLY | 0 | 0.023 | 0.014 | 21.634 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 26 | ASP | -1 | -0.906 | -0.942 | 21.011 | -13.291 | -13.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 27 | PHE | 0 | 0.018 | -0.006 | 20.900 | -0.919 | -0.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 28 | GLU | -1 | -0.861 | -0.934 | 21.567 | -12.299 | -12.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 29 | ALA | 0 | -0.026 | 0.002 | 19.686 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 30 | ALA | 0 | -0.009 | -0.008 | 17.124 | -1.154 | -1.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 31 | GLU | -1 | -0.833 | -0.911 | 17.353 | -14.465 | -14.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 32 | ARG | 1 | 0.960 | 0.974 | 19.106 | 14.041 | 14.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 33 | HIS | 1 | 0.819 | 0.902 | 11.372 | 23.106 | 23.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 34 | CYS | 0 | -0.006 | -0.011 | 14.572 | -1.625 | -1.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 35 | MET | 0 | 0.023 | 0.012 | 15.331 | -0.924 | -0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 36 | GLN | 0 | -0.045 | -0.021 | 13.458 | -1.009 | -1.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 37 | LEU | 0 | -0.021 | -0.011 | 9.872 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 38 | TRP | 0 | 0.010 | 0.018 | 12.380 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 39 | ARG | 1 | 0.913 | 0.946 | 14.567 | 16.930 | 16.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 40 | GLN | 0 | -0.081 | -0.025 | 10.834 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 41 | GLU | -1 | -0.887 | -0.933 | 6.850 | -42.971 | -42.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 42 | PRO | 0 | 0.010 | -0.011 | 11.254 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 43 | ASP | -1 | -0.878 | -0.943 | 11.279 | -23.185 | -23.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 44 | ASN | 0 | -0.023 | -0.005 | 9.249 | 1.157 | 1.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 45 | THR | 0 | 0.047 | -0.019 | 11.671 | 1.926 | 1.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 46 | GLY | 0 | -0.025 | 0.002 | 11.796 | 1.419 | 1.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 47 | VAL | 0 | -0.003 | -0.023 | 12.307 | 1.717 | 1.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 48 | LEU | 0 | -0.032 | -0.005 | 14.524 | 1.640 | 1.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 49 | LEU | 0 | 0.051 | 0.024 | 16.626 | 1.205 | 1.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 50 | LEU | 0 | -0.017 | 0.014 | 14.706 | 0.919 | 0.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 51 | LEU | 0 | 0.022 | -0.007 | 18.026 | 0.981 | 0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 52 | SER | 0 | -0.063 | -0.028 | 20.253 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 53 | SER | 0 | 0.047 | 0.026 | 20.658 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 54 | ILE | 0 | -0.019 | 0.008 | 20.170 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 55 | HIS | 0 | -0.020 | -0.009 | 23.350 | 1.074 | 1.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 56 | PHE | 0 | 0.004 | 0.000 | 26.236 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 57 | GLN | 0 | 0.025 | 0.027 | 26.708 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 58 | CYS | 0 | -0.066 | -0.027 | 28.177 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 59 | ARG | 1 | 0.860 | 0.915 | 29.986 | 9.600 | 9.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 60 | ARG | 1 | 0.894 | 0.960 | 26.013 | 12.089 | 12.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 61 | LEU | 0 | 0.027 | -0.005 | 29.472 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 62 | ASP | -1 | -0.824 | -0.900 | 30.228 | -10.348 | -10.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 63 | ARG | 1 | 0.887 | 0.924 | 26.564 | 10.027 | 10.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 64 | SER | 0 | -0.026 | -0.024 | 25.500 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 65 | ALA | 0 | 0.066 | 0.027 | 25.239 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 66 | HIS | 0 | -0.008 | 0.014 | 23.907 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 67 | PHE | 0 | 0.006 | -0.014 | 20.025 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 68 | SER | 0 | 0.032 | 0.006 | 21.020 | -0.827 | -0.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 69 | THR | 0 | -0.019 | -0.019 | 22.300 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 70 | LEU | 0 | -0.073 | -0.030 | 19.985 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 71 | ALA | 0 | 0.031 | 0.011 | 17.847 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 72 | ILE | 0 | -0.014 | 0.003 | 18.537 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 73 | LYS | 1 | 0.906 | 0.949 | 21.221 | 14.447 | 14.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 74 | GLN | 0 | -0.023 | 0.024 | 12.579 | 0.858 | 0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 75 | ASN | 0 | 0.032 | 0.011 | 14.366 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 76 | PRO | 0 | 0.038 | 0.011 | 17.601 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 77 | LEU | 0 | 0.026 | 0.018 | 18.317 | 0.835 | 0.835 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 78 | LEU | 0 | -0.015 | 0.000 | 15.513 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 79 | ALA | 0 | 0.030 | 0.025 | 19.585 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 80 | GLU | -1 | -0.801 | -0.909 | 19.678 | -14.991 | -14.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 81 | ALA | 0 | -0.015 | 0.003 | 20.001 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 82 | TYR | 0 | -0.028 | -0.047 | 21.970 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 83 | SER | 0 | 0.015 | 0.016 | 24.822 | 0.741 | 0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 84 | ASN | 0 | -0.012 | -0.013 | 22.058 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 85 | LEU | 0 | -0.010 | -0.004 | 25.596 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 86 | GLY | 0 | 0.010 | -0.006 | 27.409 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 87 | ASN | 0 | 0.045 | 0.047 | 27.490 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 88 | VAL | 0 | -0.009 | 0.001 | 29.050 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 89 | TYR | 0 | -0.016 | -0.008 | 30.598 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 90 | LYS | 1 | 0.919 | 0.949 | 33.688 | 9.640 | 9.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 91 | GLU | -1 | -0.785 | -0.873 | 34.001 | -8.931 | -8.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 92 | ARG | 1 | 0.843 | 0.931 | 33.547 | 9.383 | 9.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 93 | GLY | 0 | 0.071 | 0.046 | 37.894 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 94 | GLN | 0 | -0.044 | -0.024 | 37.052 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 95 | LEU | 0 | 0.039 | 0.019 | 37.281 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 96 | GLN | 0 | -0.013 | -0.004 | 37.378 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 97 | GLU | 0 | -0.024 | -0.028 | 33.611 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 98 | ALA | 0 | -0.004 | 0.019 | 32.907 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 99 | ILE | 0 | 0.029 | 0.016 | 32.767 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 100 | GLU | -1 | -0.877 | -0.945 | 33.569 | -9.168 | -9.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 101 | HIS | 1 | 0.822 | 0.920 | 29.155 | 10.011 | 10.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 102 | TYR | 0 | 0.048 | 0.001 | 28.925 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 103 | ARG | 1 | 0.975 | 0.987 | 29.835 | 8.351 | 8.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 104 | HIS | 0 | -0.002 | 0.019 | 25.929 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 105 | ALA | 0 | 0.016 | -0.003 | 25.579 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 106 | LEU | 0 | -0.006 | 0.002 | 25.779 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 107 | ARG | 1 | 0.858 | 0.917 | 28.256 | 10.150 | 10.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 108 | LEU | 0 | -0.079 | -0.014 | 22.865 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 109 | LYS | 1 | 0.876 | 0.927 | 19.732 | 14.749 | 14.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 110 | PRO | 0 | 0.047 | 0.023 | 24.407 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 111 | ASP | -1 | -0.865 | -0.919 | 24.352 | -12.084 | -12.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 112 | PHE | 0 | -0.059 | -0.029 | 24.051 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 113 | ILE | 0 | 0.057 | 0.023 | 25.997 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 114 | ASP | -1 | -0.873 | -0.938 | 25.394 | -11.842 | -11.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 115 | GLY | 0 | -0.026 | -0.005 | 27.372 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 116 | TYR | 0 | -0.065 | -0.051 | 28.649 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 117 | ILE | 0 | 0.037 | 0.026 | 30.807 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 118 | ASN | 0 | -0.042 | -0.030 | 29.112 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 119 | LEU | 0 | -0.040 | -0.014 | 32.568 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 120 | ALA | 0 | 0.022 | 0.013 | 34.313 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 121 | ALA | 0 | 0.024 | 0.018 | 35.878 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 122 | ALA | 0 | -0.018 | -0.021 | 35.820 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 123 | LEU | 0 | -0.064 | -0.033 | 37.817 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 124 | VAL | 0 | 0.043 | 0.011 | 40.190 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 125 | ALA | 0 | -0.045 | -0.022 | 40.556 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 126 | ALA | 0 | -0.057 | -0.030 | 41.653 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 127 | GLY | 0 | 0.028 | 0.013 | 43.499 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 128 | ASP | -1 | -0.931 | -0.949 | 42.642 | -7.306 | -7.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 129 | MET | 0 | 0.056 | 0.020 | 43.110 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 130 | GLU | -1 | -0.835 | -0.922 | 44.164 | -6.809 | -6.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 131 | GLY | 0 | -0.006 | -0.009 | 41.148 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 132 | ALA | 0 | -0.042 | -0.019 | 39.328 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 133 | VAL | 0 | 0.021 | 0.012 | 39.478 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 134 | GLN | 0 | -0.017 | -0.013 | 36.313 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 135 | ALA | 0 | -0.023 | -0.006 | 35.299 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 136 | TYR | 0 | -0.006 | -0.022 | 35.245 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 137 | VAL | 0 | -0.021 | -0.009 | 36.690 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 138 | SER | 0 | 0.016 | 0.002 | 33.831 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 139 | ALA | 0 | -0.029 | -0.021 | 31.815 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 140 | LEU | 0 | -0.048 | -0.021 | 32.264 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 141 | GLN | 0 | -0.030 | -0.017 | 34.158 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 142 | TYR | 0 | -0.019 | 0.001 | 28.557 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 143 | ASN | 0 | 0.003 | -0.007 | 29.016 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 144 | PRO | 0 | 0.022 | 0.029 | 31.402 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 145 | ASP | -1 | -0.834 | -0.922 | 32.889 | -8.948 | -8.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 146 | LEU | 0 | -0.039 | -0.015 | 30.225 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 147 | TYR | 0 | 0.046 | 0.003 | 34.269 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 148 | CYS | 0 | -0.035 | -0.025 | 35.842 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 149 | VAL | 0 | 0.024 | 0.021 | 33.634 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 150 | ARG | 1 | 0.896 | 0.951 | 37.089 | 8.419 | 8.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 151 | SER | 0 | 0.007 | 0.005 | 40.124 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 152 | ASP | -1 | -0.885 | -0.927 | 38.983 | -8.023 | -8.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 153 | LEU | 0 | -0.006 | 0.001 | 40.246 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 154 | GLY | 0 | 0.039 | 0.010 | 42.098 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 155 | ASN | 0 | 0.001 | 0.007 | 43.821 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 156 | LEU | 0 | -0.020 | 0.000 | 42.393 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 157 | LEU | 0 | 0.005 | -0.011 | 45.120 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 158 | LYS | 1 | 0.948 | 0.976 | 47.846 | 6.460 | 6.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 159 | ALA | 0 | -0.041 | -0.013 | 48.811 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 160 | LEU | 0 | -0.046 | -0.016 | 47.283 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 161 | GLY | 0 | 0.030 | 0.020 | 51.295 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 162 | ARG | 1 | 0.809 | 0.924 | 47.372 | 6.737 | 6.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 163 | LEU | 0 | 0.006 | -0.013 | 50.967 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 164 | GLU | -1 | -0.781 | -0.870 | 52.178 | -5.927 | -5.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 165 | GLU | -1 | -0.852 | -0.934 | 47.629 | -6.699 | -6.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 166 | ALA | 0 | 0.011 | 0.004 | 47.424 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 167 | LYS | 1 | 0.828 | 0.904 | 47.810 | 5.754 | 5.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 168 | ALA | 0 | 0.003 | 0.006 | 47.402 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 169 | CYS | 0 | -0.078 | -0.027 | 43.810 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 170 | TYR | 0 | 0.017 | -0.030 | 43.814 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 171 | LEU | 0 | 0.022 | 0.014 | 45.314 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 172 | LYS | 1 | 0.853 | 0.915 | 41.440 | 7.185 | 7.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 173 | ALA | 0 | -0.007 | 0.007 | 40.744 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 174 | ILE | 0 | -0.015 | -0.009 | 41.308 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 175 | GLU | -1 | -0.886 | -0.931 | 42.874 | -7.131 | -7.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 176 | THR | 0 | -0.078 | -0.036 | 36.773 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 177 | GLN | 0 | -0.047 | -0.018 | 36.595 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 178 | PRO | 0 | 0.069 | 0.034 | 40.105 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 179 | ASN | 0 | -0.007 | -0.008 | 41.243 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 180 | PHE | 0 | 0.028 | 0.008 | 40.460 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 181 | ALA | 0 | 0.029 | 0.012 | 42.538 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 182 | VAL | 0 | 0.010 | -0.001 | 43.217 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 183 | ALA | 0 | 0.012 | 0.020 | 43.496 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 184 | TRP | 0 | 0.002 | -0.009 | 45.487 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 185 | SER | 0 | 0.042 | 0.023 | 48.607 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 186 | ASN | 0 | -0.034 | -0.025 | 45.877 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 187 | LEU | 0 | 0.037 | 0.019 | 49.171 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 188 | GLY | 0 | 0.021 | 0.010 | 50.746 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 189 | CYS | 0 | -0.077 | -0.036 | 52.298 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 190 | VAL | 0 | -0.047 | -0.008 | 51.268 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 191 | PHE | 0 | 0.040 | -0.003 | 53.521 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 192 | ASN | 0 | 0.013 | -0.002 | 57.000 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 193 | ALA | 0 | -0.032 | -0.010 | 56.821 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 194 | GLN | 0 | -0.043 | -0.030 | 56.342 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 195 | GLY | 0 | 0.040 | 0.032 | 60.252 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 196 | GLU | -1 | -0.930 | -0.952 | 59.574 | -5.162 | -5.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 197 | ILE | 0 | 0.008 | -0.009 | 60.321 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 198 | TRP | 0 | 0.029 | -0.004 | 61.356 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 199 | LEU | 0 | -0.023 | -0.006 | 57.109 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 200 | ALA | 0 | -0.016 | -0.009 | 56.700 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 201 | ILE | 0 | 0.011 | 0.018 | 56.660 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 202 | HIS | 0 | -0.010 | -0.005 | 53.658 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 203 | HIS | 0 | 0.012 | 0.003 | 52.182 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 204 | PHE | 0 | 0.033 | 0.007 | 52.522 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 205 | GLU | -1 | -0.897 | -0.949 | 53.735 | -5.526 | -5.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 206 | LYS | 1 | 0.887 | 0.967 | 50.466 | 5.970 | 5.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 207 | ALA | 0 | -0.019 | -0.012 | 49.131 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 208 | VAL | 0 | 0.017 | 0.004 | 49.375 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 209 | THR | 0 | -0.081 | -0.051 | 51.319 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 210 | LEU | 0 | -0.101 | -0.037 | 45.498 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 211 | ASP | -1 | -0.842 | -0.930 | 45.869 | -7.001 | -7.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 212 | PRO | 0 | -0.033 | -0.013 | 47.784 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 213 | ASN | 0 | -0.018 | -0.017 | 47.817 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 214 | PHE | 0 | 0.009 | 0.008 | 47.742 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 215 | LEU | 0 | 0.021 | 0.007 | 49.632 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 216 | ASP | -1 | -0.894 | -0.948 | 50.384 | -6.242 | -6.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 217 | ALA | 0 | -0.024 | 0.002 | 50.978 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 218 | TYR | 0 | 0.028 | 0.005 | 52.896 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 219 | ILE | 0 | -0.002 | 0.003 | 54.721 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 220 | ASN | 0 | -0.072 | -0.035 | 54.105 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 221 | LEU | 0 | -0.006 | 0.002 | 56.799 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 222 | GLY | 0 | 0.027 | 0.001 | 58.525 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 223 | ASN | 0 | 0.032 | 0.028 | 59.253 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 224 | VAL | 0 | -0.022 | -0.013 | 59.501 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 225 | LEU | 0 | -0.031 | -0.017 | 61.864 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 226 | LYS | 1 | 0.864 | 0.932 | 64.428 | 4.938 | 4.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 227 | GLU | -1 | -0.828 | -0.902 | 65.084 | -4.763 | -4.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 228 | ALA | 0 | -0.070 | -0.027 | 65.801 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 229 | ARG | 1 | 0.839 | 0.896 | 67.733 | 4.459 | 4.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 230 | ILE | 0 | -0.033 | -0.007 | 66.166 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 231 | PHE | 0 | 0.058 | 0.011 | 67.442 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 232 | ASP | -1 | -0.850 | -0.916 | 68.446 | -4.751 | -4.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 233 | ARG | 1 | 0.921 | 0.948 | 62.602 | 4.964 | 4.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 234 | ALA | 0 | 0.025 | 0.018 | 63.843 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 235 | VAL | 0 | 0.016 | 0.017 | 64.035 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 236 | ALA | 0 | -0.027 | -0.011 | 63.161 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 237 | ALA | 0 | -0.023 | 0.000 | 59.799 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 238 | TYR | 0 | 0.042 | -0.017 | 59.652 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 239 | LEU | 0 | 0.014 | 0.009 | 60.849 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 240 | ARG | 1 | 0.904 | 0.971 | 56.498 | 5.537 | 5.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 241 | ALA | 0 | 0.021 | 0.019 | 56.167 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 242 | LEU | 0 | 0.004 | -0.004 | 56.668 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 243 | SER | 0 | -0.117 | -0.075 | 57.127 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 244 | LEU | 0 | -0.037 | -0.008 | 51.502 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 245 | SER | 0 | -0.022 | -0.009 | 53.249 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 246 | PRO | 0 | 0.022 | 0.010 | 55.513 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 247 | ASN | 0 | -0.011 | -0.005 | 55.659 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 248 | HIS | 0 | 0.032 | 0.015 | 55.401 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 249 | ALA | 0 | 0.068 | 0.038 | 58.745 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 250 | VAL | 0 | 0.036 | 0.015 | 59.634 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 251 | VAL | 0 | -0.015 | 0.004 | 58.231 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 252 | HIS | 0 | -0.011 | -0.012 | 61.481 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 253 | GLY | 0 | 0.023 | -0.005 | 64.548 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 254 | ASN | 0 | -0.042 | -0.020 | 63.491 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 255 | LEU | 0 | -0.006 | -0.004 | 64.794 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 256 | ALA | 0 | -0.003 | -0.005 | 66.624 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 257 | CYS | -1 | -0.740 | -0.773 | 68.841 | -4.588 | -4.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 258 | VAL | 0 | -0.068 | -0.029 | 66.827 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 259 | TYR | 0 | -0.020 | -0.025 | 68.775 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 260 | TYR | 0 | -0.060 | -0.052 | 72.490 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 261 | GLU | -1 | -0.830 | -0.893 | 72.778 | -4.302 | -4.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 262 | GLN | 0 | -0.110 | -0.054 | 71.138 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 263 | GLY | 0 | 0.036 | 0.016 | 75.848 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 264 | LEU | 0 | -0.057 | -0.016 | 74.035 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 265 | ILE | 0 | 0.050 | 0.005 | 76.032 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 266 | ASP | -1 | -0.800 | -0.882 | 77.266 | -4.051 | -4.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 267 | LEU | 0 | 0.033 | 0.025 | 72.517 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 268 | ALA | 0 | 0.016 | 0.032 | 72.591 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 269 | ILE | 0 | -0.012 | -0.004 | 72.928 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 270 | ASP | -1 | -0.933 | -0.967 | 72.714 | -4.369 | -4.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 271 | THR | 0 | -0.064 | -0.048 | 67.683 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 272 | TYR | 0 | -0.065 | -0.128 | 68.680 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 273 | ARG | 1 | 0.938 | 0.966 | 69.892 | 4.197 | 4.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 274 | ARG | 1 | 0.849 | 0.917 | 63.736 | 4.942 | 4.942 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 275 | ALA | 0 | 0.011 | -0.008 | 65.321 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 276 | ILE | 0 | -0.031 | 0.000 | 65.540 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 277 | GLU | -1 | -0.879 | -0.923 | 65.404 | -4.944 | -4.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 278 | LEU | 0 | -0.081 | -0.039 | 61.369 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 279 | GLN | 0 | -0.058 | -0.038 | 61.849 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 280 | PRO | 0 | 0.016 | 0.014 | 63.801 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 281 | HIS | 0 | -0.011 | -0.001 | 64.340 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 282 | PHE | 0 | 0.007 | 0.002 | 64.553 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 283 | PRO | 0 | 0.019 | 0.004 | 66.836 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 284 | ASP | -1 | -0.811 | -0.895 | 67.279 | -4.742 | -4.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 285 | ALA | 0 | 0.002 | 0.013 | 67.934 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 286 | TYR | 0 | 0.009 | -0.007 | 69.923 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 287 | CYS | 0 | -0.011 | -0.003 | 72.689 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 288 | ASN | 0 | -0.014 | -0.024 | 70.948 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 289 | LEU | 0 | -0.001 | 0.004 | 73.641 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 290 | ALA | 0 | -0.016 | -0.006 | 75.248 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 291 | ASN | 0 | 0.047 | 0.050 | 75.597 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 292 | ALA | 0 | 0.045 | 0.027 | 76.672 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 293 | LEU | 0 | -0.055 | -0.038 | 78.640 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 294 | LYS | 1 | 0.815 | 0.889 | 81.104 | 3.902 | 3.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 295 | GLU | -1 | -0.887 | -0.912 | 81.277 | -3.940 | -3.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 296 | LYS | 1 | 0.774 | 0.866 | 81.801 | 3.992 | 3.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 297 | GLY | 0 | 0.009 | 0.013 | 84.349 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 298 | SER | 0 | -0.047 | -0.010 | 83.342 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 299 | VAL | 0 | 0.019 | -0.014 | 84.132 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 300 | ALA | 0 | 0.020 | 0.018 | 85.438 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 301 | GLU | -1 | -0.894 | -0.955 | 81.463 | -3.966 | -3.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 302 | ALA | 0 | -0.013 | -0.001 | 80.603 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 303 | GLU | -1 | -0.862 | -0.920 | 80.776 | -3.820 | -3.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 304 | ASP | -1 | -0.870 | -0.935 | 80.800 | -3.986 | -3.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 305 | CYS | 0 | -0.117 | -0.043 | 76.833 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 306 | TYR | 0 | 0.042 | -0.016 | 76.620 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 307 | ASN | 0 | -0.008 | -0.006 | 77.648 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 308 | THR | 0 | -0.094 | -0.051 | 73.716 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 309 | ALA | 0 | 0.006 | -0.005 | 73.005 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 310 | LEU | 0 | -0.022 | -0.009 | 73.214 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 311 | ARG | 1 | 0.899 | 0.953 | 74.699 | 4.186 | 4.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 312 | LEU | 0 | -0.057 | -0.019 | 69.295 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 313 | CYS | 0 | -0.002 | -0.002 | 69.679 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 314 | PRO | 0 | 0.022 | 0.028 | 71.438 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 315 | THR | 0 | -0.054 | -0.040 | 71.407 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 316 | HIS | 0 | 0.019 | -0.009 | 70.600 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 317 | ALA | 0 | 0.074 | 0.031 | 73.374 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 318 | ASP | -1 | -0.878 | -0.937 | 73.624 | -4.360 | -4.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 319 | SER | 0 | 0.005 | -0.008 | 74.677 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 320 | LEU | 0 | -0.045 | -0.013 | 77.134 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 321 | ASN | 0 | 0.000 | -0.010 | 79.054 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 322 | ASN | 0 | -0.047 | -0.033 | 77.954 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 323 | LEU | 0 | 0.045 | 0.025 | 81.007 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 324 | ALA | 0 | 0.006 | -0.001 | 82.809 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 325 | ASN | 0 | -0.014 | 0.008 | 83.245 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 326 | ILE | 0 | -0.005 | 0.011 | 84.557 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 327 | LYS | 0 | -0.017 | -0.023 | 86.950 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 328 | ARG | 1 | 0.898 | 0.927 | 88.875 | 3.646 | 3.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 329 | GLU | -1 | -0.875 | -0.928 | 87.801 | -3.697 | -3.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 330 | GLN | 0 | -0.066 | -0.027 | 89.045 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 331 | GLY | 0 | -0.031 | -0.010 | 93.283 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 332 | ASN | 0 | -0.031 | 0.005 | 91.737 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 333 | ILE | 0 | 0.001 | -0.025 | 91.422 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 334 | GLU | -1 | -0.970 | -0.979 | 91.543 | -3.500 | -3.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 335 | GLU | -1 | -0.748 | -0.856 | 86.363 | -3.805 | -3.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 336 | ALA | 0 | 0.006 | 0.011 | 87.241 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 337 | VAL | 0 | -0.038 | -0.023 | 86.708 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 338 | ARG | 0 | -0.069 | -0.037 | 84.443 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 339 | LEU | 0 | 0.002 | 0.002 | 82.477 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 340 | TYR | 0 | -0.025 | -0.040 | 81.958 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 341 | ARG | 1 | 0.876 | 0.930 | 82.266 | 3.683 | 3.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 342 | LYS | 1 | 0.904 | 0.969 | 76.529 | 4.201 | 4.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 343 | ALA | 0 | 0.003 | -0.009 | 77.901 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 344 | LEU | 0 | -0.047 | -0.025 | 77.476 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 345 | GLU | -1 | -0.975 | -0.987 | 77.322 | -4.171 | -4.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 346 | VAL | 0 | -0.063 | -0.035 | 72.925 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 347 | PHE | 0 | -0.014 | -0.012 | 71.174 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 348 | PRO | 0 | 0.032 | 0.017 | 74.418 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 349 | GLU | -1 | -0.833 | -0.917 | 73.129 | -4.278 | -4.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 350 | PHE | 0 | 0.049 | 0.021 | 75.660 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 351 | ALA | 0 | 0.025 | 0.010 | 77.312 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 352 | ALA | 0 | 0.002 | 0.014 | 78.989 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 353 | ALA | 0 | 0.069 | 0.043 | 80.045 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 354 | HIS | 0 | 0.037 | 0.027 | 80.066 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 355 | SER | 0 | 0.026 | -0.003 | 83.162 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 356 | ASN | 0 | -0.037 | 0.004 | 83.457 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 357 | LEU | 0 | 0.050 | 0.023 | 85.787 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 358 | ALA | 0 | -0.013 | -0.008 | 87.501 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 359 | SER | 0 | -0.029 | -0.024 | 88.771 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 360 | VAL | 0 | 0.002 | 0.005 | 90.457 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 361 | LEU | 0 | -0.066 | -0.033 | 90.184 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 362 | GLN | 0 | 0.010 | 0.001 | 93.413 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 363 | GLN | 0 | 0.011 | 0.021 | 94.730 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 364 | GLN | 0 | -0.032 | -0.016 | 94.517 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 365 | GLY | 0 | 0.061 | 0.037 | 98.335 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 366 | LYS | 1 | 0.833 | 0.918 | 94.359 | 3.473 | 3.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 367 | LEU | 0 | 0.041 | 0.015 | 95.174 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 368 | GLN | 0 | 0.010 | -0.008 | 94.341 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 369 | GLU | -1 | -0.811 | -0.890 | 90.926 | -3.598 | -3.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 370 | ALA | 0 | 0.031 | 0.010 | 90.519 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 371 | LEU | 0 | -0.001 | -0.008 | 90.045 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 372 | MET | 0 | -0.076 | -0.024 | 87.243 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 373 | HIS | 0 | 0.004 | -0.013 | 84.742 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 374 | TYR | 0 | 0.035 | 0.000 | 85.184 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 375 | LYS | 1 | 0.921 | 0.959 | 85.554 | 3.596 | 3.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 376 | GLU | -1 | -0.829 | -0.896 | 80.079 | -4.101 | -4.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 377 | ALA | 0 | 0.002 | -0.006 | 81.058 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 378 | ILE | 0 | -0.042 | -0.012 | 80.785 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 379 | ARG | 1 | 0.739 | 0.853 | 76.766 | 4.141 | 4.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 380 | ILE | 0 | -0.041 | 0.006 | 75.795 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 381 | SER | 0 | -0.042 | -0.021 | 76.115 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 382 | PRO | 0 | 0.010 | 0.003 | 77.180 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 383 | THR | 0 | -0.002 | -0.008 | 77.370 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 384 | PHE | 0 | 0.000 | 0.013 | 79.671 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 385 | ALA | 0 | 0.065 | 0.017 | 81.945 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 386 | ASP | -1 | -0.867 | -0.928 | 84.421 | -3.790 | -3.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 387 | ALA | 0 | -0.016 | -0.008 | 84.825 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 388 | TYR | 0 | -0.030 | -0.020 | 83.276 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 389 | SER | 0 | -0.039 | -0.019 | 88.326 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 390 | ASN | 0 | -0.007 | -0.005 | 89.128 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 391 | MET | 0 | -0.023 | 0.005 | 89.503 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 392 | GLY | 0 | 0.004 | 0.004 | 91.710 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 393 | ASN | 0 | -0.017 | -0.012 | 94.250 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 394 | THR | 0 | -0.001 | -0.016 | 94.207 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 395 | LEU | 0 | -0.053 | -0.028 | 95.009 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 396 | LYS | 1 | 0.779 | 0.881 | 97.132 | 3.213 | 3.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 397 | GLU | -1 | -0.921 | -0.945 | 99.519 | -3.151 | -3.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 398 | MET | 0 | -0.121 | -0.059 | 97.195 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 399 | GLN | 0 | -0.097 | -0.060 | 100.083 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 400 | ASP | -2 | -1.732 | -1.836 | 103.751 | -6.156 | -6.156 | 0.000 | 0.000 | 0.000 | 0.000 |