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: Y7M62
Calculation Name: 1W2Z-A-Xray547
Preferred Name: Amine oxidase
Target Type: SINGLE PROTEIN
Ligand Name: 5-(2-carboxy-2-aminoethyl)-2-hydroxy-1,4-benzoquinone | 2-acetamido-2-deoxy-beta-d-glucopyranose | copper (ii) ion | manganese (ii) ion | iodide ion | xenon
Ligand 3-letter code: TPQ | NAG | CU | MN | IOD | XE
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1W2Z
Chain ID: A
ChEMBL ID: CHEMBL5534
UniProt ID: Q43077
Base Structure: X-ray
Registration Date: 2025-10-06
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 | 640 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -15101892.675545 |
|---|---|
| FMO2-HF: Nuclear repulsion | 14849800.166644 |
| FMO2-HF: Total energy | -252092.5089 |
| FMO2-MP2: Total energy | -252840.457477 |
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:6:VAL)
Summations of interaction energy for
fragment #1(A:6:VAL)
| 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. |
| -72.203 | -69.884 | 0.023 | -1.083 | -1.259 | -0.004 |
Interaction energy analysis for fragmet #1(A:6:VAL)
| 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 | 8 | HIS | 0 | 0.036 | 0.028 | 3.345 | -11.844 | -9.763 | 0.025 | -1.071 | -1.035 | -0.004 |
| 49 | A | 54 | TYR | 0 | -0.032 | -0.016 | 4.317 | -1.142 | -1.100 | -0.001 | -0.004 | -0.037 | 0.000 |
| 228 | A | 234 | ASN | 0 | -0.019 | -0.001 | 4.356 | -2.773 | -2.577 | -0.001 | -0.008 | -0.187 | 0.000 |
| 4 | A | 9 | PRO | 0 | -0.029 | -0.029 | 5.485 | 4.431 | 4.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 10 | LEU | 0 | 0.032 | 0.003 | 8.541 | 2.499 | 2.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 11 | ASP | -1 | -0.781 | -0.860 | 5.863 | -43.601 | -43.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 12 | PRO | 0 | 0.027 | 0.029 | 9.432 | 1.718 | 1.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 13 | LEU | 0 | -0.034 | 0.000 | 10.214 | -2.098 | -2.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 14 | THR | 0 | 0.043 | 0.001 | 7.314 | 1.502 | 1.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 15 | LYS | 1 | 0.960 | 0.975 | 10.669 | 18.047 | 18.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 16 | GLU | -1 | -0.900 | -0.959 | 10.732 | -22.639 | -22.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 17 | GLU | -1 | -0.771 | -0.841 | 10.361 | -28.048 | -28.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 18 | PHE | 0 | 0.036 | 0.010 | 13.580 | 1.265 | 1.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 19 | LEU | 0 | 0.041 | 0.023 | 16.097 | 0.968 | 0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 20 | ALA | 0 | -0.054 | -0.013 | 15.793 | 0.972 | 0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 21 | VAL | 0 | 0.022 | 0.005 | 17.459 | 0.823 | 0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 22 | GLN | 0 | -0.025 | -0.016 | 19.644 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 23 | THR | 0 | -0.071 | -0.051 | 20.761 | 0.738 | 0.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 24 | ILE | 0 | -0.043 | -0.017 | 18.803 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 25 | VAL | 0 | 0.019 | 0.007 | 23.017 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 26 | GLN | 0 | -0.013 | -0.008 | 25.399 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 27 | ASN | 0 | -0.046 | -0.027 | 24.822 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 28 | LYS | 1 | 0.821 | 0.913 | 27.773 | 10.764 | 10.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 29 | TYR | 0 | -0.079 | -0.071 | 29.558 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 30 | PRO | 0 | 0.043 | 0.026 | 31.045 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 31 | ILE | 0 | 0.036 | 0.007 | 30.130 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 32 | SER | 0 | -0.052 | -0.015 | 33.105 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 33 | ASN | 0 | -0.032 | -0.029 | 35.947 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 34 | ASN | 0 | -0.001 | 0.013 | 33.739 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 35 | ARG | 1 | 0.883 | 0.939 | 34.584 | 8.161 | 8.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 36 | LEU | 0 | 0.004 | 0.006 | 27.452 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 37 | ALA | 0 | -0.007 | -0.002 | 29.614 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 38 | PHE | 0 | -0.005 | -0.015 | 23.846 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 39 | HIS | 1 | 0.761 | 0.863 | 26.815 | 10.294 | 10.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 40 | TYR | 0 | -0.027 | -0.024 | 20.510 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 41 | ILE | 0 | -0.021 | 0.000 | 18.355 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 42 | GLY | 0 | 0.067 | 0.023 | 17.735 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 43 | LEU | 0 | -0.018 | -0.005 | 12.910 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 44 | ASP | -1 | -0.878 | -0.934 | 16.687 | -14.858 | -14.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 45 | ASP | -1 | -0.791 | -0.890 | 16.702 | -17.924 | -17.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 46 | PRO | 0 | -0.013 | -0.011 | 12.717 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 47 | GLU | -1 | -0.908 | -0.947 | 15.744 | -14.559 | -14.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 48 | LYS | 1 | 0.811 | 0.874 | 16.582 | 13.131 | 13.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 49 | ASP | -1 | -0.714 | -0.853 | 17.070 | -16.962 | -16.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 50 | HIS | 0 | -0.076 | -0.054 | 14.425 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 51 | VAL | 0 | 0.003 | 0.004 | 11.990 | -1.758 | -1.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 52 | LEU | 0 | 0.020 | 0.012 | 12.745 | -1.290 | -1.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 53 | ARG | 1 | 0.811 | 0.896 | 14.730 | 17.268 | 17.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 55 | GLU | -1 | -0.782 | -0.872 | 10.043 | -23.225 | -23.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 56 | THR | 0 | -0.007 | -0.011 | 11.578 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 57 | HIS | 0 | -0.064 | -0.012 | 11.368 | 1.395 | 1.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 58 | PRO | 0 | 0.044 | 0.028 | 6.102 | -0.847 | -0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 59 | THR | 0 | -0.049 | -0.034 | 5.650 | -7.078 | -7.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 60 | LEU | 0 | -0.028 | -0.006 | 7.464 | 0.896 | 0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 61 | VAL | 0 | -0.027 | 0.000 | 9.860 | 1.313 | 1.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 62 | SER | 0 | 0.025 | 0.010 | 8.938 | -3.392 | -3.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 63 | ILE | 0 | 0.045 | 0.022 | 9.437 | 2.732 | 2.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 64 | PRO | 0 | -0.080 | -0.030 | 9.813 | -2.474 | -2.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 65 | ARG | 1 | 0.778 | 0.845 | 9.001 | 30.777 | 30.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 66 | LYS | 1 | 0.973 | 0.990 | 12.080 | 18.124 | 18.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 67 | ILE | 0 | -0.002 | 0.002 | 14.476 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 68 | PHE | 0 | 0.027 | 0.022 | 17.929 | 0.679 | 0.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 69 | VAL | 0 | -0.008 | -0.021 | 21.347 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 70 | VAL | 0 | 0.033 | 0.038 | 23.670 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 71 | ALA | 0 | 0.001 | -0.009 | 27.009 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 72 | ILE | 0 | -0.021 | 0.003 | 28.884 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 73 | ILE | 0 | -0.008 | -0.011 | 29.734 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 74 | ASN | 0 | -0.032 | -0.029 | 33.717 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 75 | SER | 0 | 0.010 | -0.005 | 36.919 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 76 | GLN | 0 | 0.038 | 0.034 | 36.546 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 77 | THR | 0 | 0.039 | 0.017 | 32.117 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 78 | HIS | 1 | 0.822 | 0.894 | 30.328 | 9.939 | 9.939 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 79 | GLU | -1 | -0.813 | -0.870 | 28.071 | -10.845 | -10.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 80 | ILE | 0 | -0.031 | -0.019 | 23.725 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 81 | LEU | 0 | -0.001 | 0.015 | 20.197 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 82 | ILE | 0 | 0.012 | -0.004 | 17.987 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 83 | ASN | 0 | 0.006 | 0.003 | 15.666 | -1.908 | -1.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 84 | LEU | 0 | 0.070 | 0.020 | 13.723 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 85 | ARG | 1 | 0.826 | 0.922 | 9.535 | 26.711 | 26.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 86 | ILE | 0 | -0.027 | -0.018 | 13.755 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 87 | ARG | 1 | 0.916 | 0.968 | 16.197 | 18.024 | 18.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 88 | SER | 0 | 0.034 | 0.022 | 18.438 | 0.632 | 0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 89 | ILE | 0 | 0.031 | 0.011 | 20.825 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 90 | VAL | 0 | -0.059 | -0.035 | 21.219 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 91 | SER | 0 | -0.021 | -0.007 | 24.153 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 92 | ASP | -1 | -0.722 | -0.826 | 26.268 | -10.931 | -10.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 93 | ASN | 0 | 0.004 | 0.024 | 29.024 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 94 | ILE | 0 | -0.019 | -0.014 | 31.740 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 95 | HIS | 0 | -0.006 | 0.015 | 33.316 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 96 | ASN | 0 | -0.036 | -0.030 | 35.050 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 97 | GLY | 0 | 0.010 | 0.012 | 37.569 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 98 | TYR | 0 | 0.001 | -0.006 | 39.083 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 99 | GLY | 0 | 0.012 | 0.014 | 37.352 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 100 | PHE | 0 | -0.063 | -0.030 | 35.240 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 101 | PRO | 0 | -0.014 | -0.030 | 29.898 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 102 | ILE | 0 | 0.017 | 0.034 | 26.398 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 103 | LEU | 0 | -0.007 | 0.009 | 30.290 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 104 | SER | 0 | -0.010 | -0.012 | 29.034 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 105 | VAL | 0 | 0.099 | 0.042 | 27.396 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 106 | ASP | -1 | -0.835 | -0.916 | 29.142 | -10.168 | -10.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 107 | GLU | -1 | -0.783 | -0.868 | 31.778 | -9.039 | -9.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 108 | GLN | 0 | 0.070 | 0.019 | 31.841 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 109 | SER | 0 | -0.024 | -0.023 | 32.878 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 110 | LEU | 0 | -0.109 | -0.055 | 35.555 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 111 | ALA | 0 | 0.074 | 0.024 | 38.127 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 112 | ILE | 0 | 0.002 | 0.005 | 37.131 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 113 | LYS | 1 | 0.901 | 0.950 | 38.043 | 8.103 | 8.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 114 | LEU | 0 | -0.062 | -0.008 | 42.529 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 115 | PRO | 0 | 0.053 | 0.015 | 44.517 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 116 | LEU | 0 | 0.023 | 0.012 | 44.199 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 117 | LYS | 1 | 0.900 | 0.949 | 46.148 | 6.743 | 6.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 118 | TYR | 0 | 0.031 | 0.026 | 49.454 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 119 | PRO | 0 | 0.018 | -0.002 | 51.199 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 120 | PRO | 0 | 0.015 | 0.009 | 54.061 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 121 | PHE | 0 | 0.051 | 0.031 | 49.114 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 122 | ILE | 0 | -0.007 | -0.001 | 52.030 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 123 | ASP | -1 | -0.914 | -0.959 | 54.337 | -5.272 | -5.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 124 | SER | 0 | -0.059 | -0.050 | 54.852 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 125 | VAL | 0 | 0.010 | 0.020 | 51.743 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 126 | LYS | 1 | 0.954 | 0.974 | 55.043 | 5.184 | 5.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 127 | LYS | 1 | 0.819 | 0.899 | 58.183 | 5.358 | 5.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 128 | ARG | 1 | 0.817 | 0.877 | 55.294 | 5.717 | 5.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 129 | GLY | 0 | -0.021 | 0.002 | 58.151 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 130 | LEU | 0 | -0.006 | 0.000 | 52.444 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 131 | ASN | 0 | 0.030 | 0.006 | 52.025 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 132 | LEU | 0 | 0.060 | 0.016 | 50.057 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 133 | SER | 0 | -0.057 | -0.037 | 48.627 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 134 | GLU | -1 | -0.863 | -0.912 | 46.282 | -6.885 | -6.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 135 | ILE | 0 | 0.002 | 0.020 | 46.084 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 136 | VAL | 0 | -0.052 | -0.023 | 39.998 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 137 | CYS | 0 | -0.090 | -0.055 | 42.059 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 138 | SER | 0 | 0.005 | -0.007 | 38.142 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 139 | SER | 0 | -0.011 | -0.014 | 36.904 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 140 | PHE | 0 | 0.023 | 0.009 | 37.595 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 141 | THR | 0 | 0.009 | -0.021 | 36.087 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 142 | MET | 0 | -0.004 | 0.000 | 39.122 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 143 | GLY | 0 | 0.013 | 0.014 | 40.649 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 144 | TRP | 0 | -0.064 | -0.040 | 41.657 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 145 | PHE | 0 | 0.005 | -0.016 | 44.518 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 146 | GLY | 0 | 0.061 | 0.031 | 47.830 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 147 | GLU | -1 | -0.899 | -0.940 | 46.277 | -6.803 | -6.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 148 | GLU | -1 | -0.920 | -0.957 | 48.006 | -6.560 | -6.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 149 | LYS | 1 | 0.980 | 0.988 | 47.501 | 6.316 | 6.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 150 | ASN | 0 | 0.049 | 0.019 | 40.744 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 151 | VAL | 0 | 0.008 | 0.001 | 42.559 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 152 | ARG | 1 | 0.842 | 0.903 | 34.191 | 8.855 | 8.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 153 | THR | 0 | -0.040 | -0.021 | 40.187 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 154 | VAL | 0 | 0.024 | 0.013 | 38.304 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 155 | ARG | 1 | 0.901 | 0.948 | 41.626 | 6.793 | 6.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 156 | LEU | 0 | -0.093 | -0.047 | 41.200 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 157 | ASP | -1 | -0.773 | -0.876 | 43.323 | -6.745 | -6.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 159 | PHE | 0 | 0.042 | 0.026 | 42.598 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 160 | MET | 0 | -0.019 | 0.011 | 46.160 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 161 | LYS | 1 | 0.858 | 0.914 | 41.876 | 6.946 | 6.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 162 | GLU | -1 | -0.850 | -0.927 | 45.524 | -5.975 | -5.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 163 | SER | 0 | -0.077 | -0.034 | 46.580 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 164 | THR | 0 | 0.000 | -0.001 | 44.608 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 165 | VAL | 0 | -0.035 | -0.028 | 38.750 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 166 | ASN | 0 | -0.050 | -0.024 | 40.534 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 167 | ILE | 0 | 0.028 | -0.003 | 39.525 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 168 | TYR | 0 | 0.034 | 0.018 | 36.898 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 169 | VAL | 0 | 0.003 | 0.003 | 42.718 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 170 | ARG | 1 | 0.739 | 0.852 | 45.846 | 6.495 | 6.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 171 | PRO | 0 | 0.010 | 0.013 | 47.047 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 172 | ILE | 0 | -0.031 | -0.041 | 48.182 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 173 | THR | 0 | -0.032 | -0.010 | 50.595 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 174 | GLY | 0 | 0.008 | 0.004 | 51.784 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 175 | ILE | 0 | -0.060 | -0.035 | 51.353 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 176 | THR | 0 | -0.022 | -0.023 | 49.998 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 177 | ILE | 0 | -0.019 | -0.009 | 47.288 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 178 | VAL | 0 | 0.026 | 0.017 | 45.558 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 179 | ALA | 0 | 0.005 | -0.003 | 43.106 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 180 | ASP | -1 | -0.834 | -0.914 | 42.632 | -7.510 | -7.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 181 | LEU | 0 | 0.006 | -0.008 | 36.203 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 182 | ASP | -1 | -0.879 | -0.925 | 37.778 | -8.491 | -8.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 183 | LEU | 0 | -0.054 | -0.038 | 39.889 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 184 | MET | 0 | -0.074 | -0.006 | 37.937 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 185 | LYS | 1 | 0.951 | 0.973 | 42.048 | 6.520 | 6.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 186 | ILE | 0 | 0.020 | 0.013 | 45.547 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 187 | VAL | 0 | -0.117 | -0.067 | 46.919 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 188 | GLU | -1 | -0.935 | -0.963 | 49.459 | -6.133 | -6.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 189 | TYR | 0 | -0.019 | -0.037 | 50.434 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 190 | HIS | 0 | 0.027 | 0.017 | 52.984 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 191 | ASP | -1 | -0.784 | -0.832 | 54.539 | -5.613 | -5.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 192 | ARG | 1 | 0.735 | 0.873 | 52.276 | 6.026 | 6.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 193 | ASP | -1 | -0.859 | -0.926 | 56.705 | -5.400 | -5.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 194 | ILE | 0 | -0.043 | -0.027 | 56.958 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 195 | GLU | -1 | -0.796 | -0.890 | 55.124 | -5.382 | -5.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 196 | ALA | 0 | -0.046 | -0.021 | 56.039 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 197 | VAL | 0 | -0.006 | -0.001 | 50.784 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 198 | PRO | 0 | -0.003 | 0.012 | 50.390 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 199 | THR | 0 | 0.036 | 0.020 | 51.640 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 200 | ALA | 0 | 0.064 | 0.029 | 48.633 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 201 | GLU | -1 | -0.972 | -0.971 | 48.846 | -5.801 | -5.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 202 | ASN | 0 | -0.033 | -0.029 | 48.802 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 203 | THR | 0 | 0.019 | 0.003 | 45.934 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 204 | GLU | -1 | -0.775 | -0.870 | 41.661 | -7.555 | -7.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 205 | TYR | 0 | 0.066 | 0.027 | 36.673 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 206 | GLN | 0 | -0.051 | -0.031 | 36.720 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 207 | VAL | 0 | 0.062 | 0.020 | 38.409 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 208 | SER | 0 | -0.061 | -0.033 | 39.249 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 209 | LYS | 1 | 0.865 | 0.930 | 41.574 | 7.359 | 7.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 210 | GLN | 0 | 0.017 | 0.024 | 42.791 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 211 | SER | 0 | -0.036 | -0.024 | 45.801 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 212 | PRO | 0 | -0.020 | -0.003 | 48.643 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 213 | PRO | 0 | 0.011 | 0.013 | 50.252 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 214 | PHE | 0 | 0.027 | 0.005 | 44.495 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 215 | GLY | 0 | -0.043 | -0.017 | 46.623 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 216 | PRO | 0 | 0.058 | 0.032 | 45.213 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 217 | LYS | 1 | 0.941 | 0.960 | 43.259 | 6.911 | 6.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 218 | GLN | 0 | 0.020 | 0.013 | 39.519 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 219 | HIS | 0 | -0.011 | -0.010 | 41.317 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 220 | SER | 0 | -0.004 | 0.000 | 36.670 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 221 | LEU | 0 | 0.016 | 0.012 | 33.360 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 222 | THR | 0 | -0.032 | -0.015 | 32.508 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 223 | SER | 0 | 0.009 | -0.005 | 29.497 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 224 | HIS | 0 | 0.065 | 0.026 | 25.460 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 225 | GLN | 0 | 0.002 | -0.004 | 22.609 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 226 | PRO | 0 | -0.027 | -0.016 | 24.932 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 227 | GLN | 0 | -0.041 | -0.016 | 23.641 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 228 | GLY | 0 | -0.002 | 0.016 | 20.583 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 229 | PRO | 0 | -0.005 | -0.014 | 18.104 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 230 | GLY | 0 | -0.003 | 0.012 | 19.183 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 231 | PHE | 0 | -0.066 | -0.048 | 15.301 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 232 | GLN | 0 | -0.021 | -0.010 | 10.793 | -1.683 | -1.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 233 | ILE | 0 | 0.018 | 0.004 | 9.435 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 235 | GLY | 0 | 0.009 | -0.004 | 5.377 | -4.098 | -4.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 236 | HIS | 0 | 0.037 | 0.021 | 6.147 | 3.077 | 3.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 237 | SER | 0 | -0.021 | -0.015 | 7.105 | 2.587 | 2.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 238 | VAL | 0 | 0.008 | 0.018 | 9.252 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 239 | SER | 0 | -0.078 | -0.042 | 12.432 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 240 | TRP | 0 | 0.021 | 0.003 | 14.370 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 241 | ALA | 0 | 0.017 | 0.024 | 18.037 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 242 | ASN | 0 | -0.033 | -0.015 | 20.282 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 243 | TRP | 0 | -0.004 | -0.009 | 18.800 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 244 | LYS | 1 | 0.878 | 0.916 | 12.213 | 22.225 | 22.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 245 | PHE | 0 | 0.017 | 0.019 | 14.009 | 0.924 | 0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 246 | HIS | 0 | -0.044 | -0.026 | 9.180 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 247 | ILE | 0 | 0.008 | 0.014 | 12.193 | 2.026 | 2.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 248 | GLY | 0 | 0.053 | 0.023 | 12.303 | -1.704 | -1.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 249 | PHE | 0 | -0.030 | -0.029 | 14.082 | 1.021 | 1.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 250 | ASP | -1 | -0.785 | -0.871 | 15.469 | -16.147 | -16.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 251 | VAL | 0 | 0.025 | 0.009 | 18.310 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 252 | ARG | 1 | 0.782 | 0.906 | 20.900 | 11.954 | 11.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 253 | ALA | 0 | 0.015 | -0.013 | 21.132 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 254 | GLY | 0 | 0.050 | 0.041 | 20.805 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 255 | ILE | 0 | -0.034 | -0.022 | 17.558 | -0.916 | -0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 256 | VAL | 0 | -0.035 | -0.021 | 17.043 | 0.698 | 0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 257 | ILE | 0 | -0.002 | 0.021 | 16.669 | -1.424 | -1.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 258 | SER | 0 | 0.012 | -0.007 | 14.037 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 259 | LEU | 0 | -0.054 | -0.039 | 11.451 | -0.902 | -0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 260 | ALA | 0 | 0.014 | 0.031 | 15.476 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 261 | SER | 0 | 0.002 | -0.016 | 17.211 | 0.998 | 0.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 262 | ILE | 0 | 0.009 | 0.025 | 18.941 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 263 | TYR | 0 | -0.039 | -0.026 | 19.947 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 264 | ASP | -1 | -0.818 | -0.905 | 21.846 | -10.855 | -10.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 265 | LEU | 0 | 0.014 | -0.009 | 25.385 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 266 | GLU | -1 | -0.890 | -0.938 | 26.980 | -9.142 | -9.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 267 | LYS | 1 | 0.856 | 0.914 | 27.016 | 10.646 | 10.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 268 | HIS | 0 | -0.009 | 0.015 | 24.756 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 269 | LYS | 1 | 0.908 | 0.954 | 21.446 | 12.967 | 12.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 270 | SER | 0 | -0.019 | 0.000 | 16.843 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 271 | ARG | 1 | 0.706 | 0.808 | 19.851 | 11.924 | 11.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 272 | ARG | 1 | 0.789 | 0.869 | 15.026 | 18.437 | 18.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 273 | VAL | 0 | -0.011 | 0.004 | 20.769 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 274 | LEU | 0 | 0.016 | -0.004 | 20.977 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 275 | TYR | 0 | -0.029 | -0.005 | 15.720 | -1.127 | -1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 276 | LYS | 1 | 0.902 | 0.947 | 17.486 | 15.258 | 15.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 277 | GLY | 0 | 0.011 | 0.017 | 19.641 | 0.905 | 0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 278 | TYR | 0 | -0.075 | -0.044 | 21.115 | -0.895 | -0.895 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 279 | ILE | 0 | 0.027 | 0.022 | 23.288 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 280 | SER | 0 | -0.060 | -0.039 | 25.654 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 281 | GLU | -1 | -0.776 | -0.900 | 27.374 | -10.491 | -10.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 282 | LEU | 0 | -0.008 | -0.003 | 29.489 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 283 | PHE | 0 | 0.008 | -0.005 | 32.732 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 284 | VAL | 0 | -0.011 | -0.005 | 35.491 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 285 | PRO | 0 | 0.003 | 0.012 | 38.322 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 286 | TYR | 0 | 0.011 | -0.024 | 40.327 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 287 | GLN | 0 | -0.031 | -0.019 | 44.599 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 288 | ASP | -1 | -0.745 | -0.842 | 48.130 | -5.990 | -5.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 289 | PRO | 0 | -0.001 | 0.003 | 49.886 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 290 | THR | 0 | -0.040 | -0.047 | 52.011 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 291 | GLU | -1 | -0.778 | -0.875 | 51.443 | -5.991 | -5.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 292 | GLU | -1 | -0.775 | -0.877 | 49.698 | -6.262 | -6.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 293 | PHE | 0 | 0.030 | -0.005 | 44.599 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 294 | TYR | 0 | -0.047 | 0.006 | 46.571 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 295 | PHE | 0 | -0.028 | -0.010 | 43.296 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 296 | LYS | 1 | 0.810 | 0.901 | 39.237 | 7.620 | 7.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 297 | THR | 0 | -0.031 | -0.041 | 40.805 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 298 | PHE | 0 | 0.027 | 0.036 | 35.602 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 299 | PHE | 0 | -0.016 | -0.009 | 33.803 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 300 | ASP | -1 | -0.820 | -0.925 | 30.720 | -9.704 | -9.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 301 | SER | 0 | -0.019 | -0.008 | 27.063 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 302 | GLY | 0 | 0.034 | -0.015 | 28.056 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 303 | GLU | -1 | -0.843 | -0.893 | 30.279 | -8.575 | -8.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 304 | PHE | 0 | 0.006 | -0.007 | 30.323 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 305 | GLY | 0 | 0.023 | 0.031 | 26.169 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 306 | PHE | 0 | 0.009 | -0.002 | 24.730 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 307 | GLY | 0 | -0.010 | 0.002 | 21.364 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 308 | LEU | 0 | -0.077 | -0.048 | 22.095 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 309 | SER | 0 | -0.003 | 0.009 | 24.001 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 310 | THR | 0 | -0.049 | -0.026 | 20.594 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 311 | VAL | 0 | 0.006 | 0.003 | 23.445 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 312 | SER | 0 | -0.086 | -0.059 | 21.557 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 313 | LEU | 0 | -0.029 | -0.003 | 20.564 | 0.528 | 0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 314 | ILE | 0 | 0.018 | -0.007 | 23.392 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 315 | PRO | 0 | -0.010 | -0.022 | 23.106 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 316 | ASN | 0 | -0.057 | -0.033 | 25.456 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 317 | ARG | 1 | 0.879 | 0.951 | 27.752 | 9.590 | 9.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 318 | ASP | -1 | -0.724 | -0.840 | 25.814 | -10.736 | -10.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 319 | CYS | 0 | -0.117 | -0.034 | 17.585 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 320 | PRO | 0 | 0.013 | 0.013 | 24.895 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 321 | PRO | 0 | 0.029 | -0.001 | 24.955 | -0.381 | -0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 322 | HIS | 0 | -0.063 | -0.037 | 22.568 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 323 | ALA | 0 | -0.025 | 0.016 | 21.106 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 324 | GLN | 0 | -0.010 | -0.009 | 13.637 | -1.124 | -1.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 325 | PHE | 0 | 0.011 | -0.009 | 17.093 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 326 | ILE | 0 | -0.004 | -0.003 | 11.755 | -1.035 | -1.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 327 | ASP | -1 | -0.823 | -0.903 | 13.378 | -15.847 | -15.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 328 | THR | 0 | -0.025 | -0.015 | 12.645 | -1.448 | -1.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 329 | TYR | 0 | 0.001 | -0.011 | 12.516 | 0.919 | 0.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 330 | VAL | 0 | 0.052 | 0.039 | 15.744 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 331 | HIS | 0 | -0.036 | -0.031 | 19.068 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 332 | SER | 0 | 0.042 | 0.030 | 21.448 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 333 | ALA | 0 | 0.036 | 0.023 | 25.083 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 334 | ASN | 0 | 0.006 | 0.022 | 26.181 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 335 | GLY | 0 | 0.040 | 0.019 | 23.217 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 336 | THR | 0 | -0.025 | -0.019 | 21.365 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 337 | PRO | 0 | -0.047 | -0.018 | 16.930 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 338 | ILE | 0 | -0.020 | -0.014 | 18.978 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 339 | LEU | 0 | -0.049 | -0.025 | 15.170 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 340 | LEU | 0 | -0.002 | 0.008 | 17.240 | 0.740 | 0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 341 | LYS | 1 | 0.882 | 0.936 | 17.380 | 14.320 | 14.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 342 | ASN | 0 | -0.035 | -0.029 | 17.671 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 343 | ALA | 0 | 0.073 | 0.060 | 17.006 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 344 | ILE | 0 | 0.003 | 0.011 | 15.318 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 346 | VAL | 0 | 0.020 | 0.012 | 15.712 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 347 | PHE | 0 | 0.025 | -0.006 | 18.644 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 348 | GLU | -1 | -0.753 | -0.857 | 21.409 | -13.829 | -13.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 349 | GLN | 0 | -0.049 | -0.024 | 23.762 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 350 | TYR | 0 | 0.049 | 0.011 | 25.820 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 351 | GLY | 0 | 0.027 | 0.010 | 30.195 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 352 | ASN | 0 | -0.014 | 0.006 | 32.177 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 353 | ILE | 0 | 0.000 | -0.002 | 34.232 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 354 | MET | 0 | -0.076 | -0.019 | 31.299 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 355 | TRP | 0 | -0.056 | -0.052 | 34.305 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 356 | ARG | 1 | 0.908 | 0.937 | 37.660 | 7.218 | 7.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 357 | HIS | 0 | -0.052 | -0.031 | 41.075 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 358 | THR | 0 | 0.003 | 0.007 | 44.575 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 359 | GLU | -1 | -0.858 | -0.896 | 47.878 | -6.249 | -6.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 360 | ASN | 0 | -0.010 | -0.029 | 50.399 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 361 | GLY | 0 | -0.050 | -0.018 | 53.904 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 362 | ILE | 0 | 0.001 | 0.011 | 51.795 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 363 | PRO | 0 | -0.025 | -0.024 | 55.927 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 364 | ASN | 0 | -0.052 | -0.033 | 58.833 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 365 | GLU | -1 | -0.909 | -0.945 | 53.141 | -6.035 | -6.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 366 | SER | 0 | -0.031 | -0.010 | 52.181 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 367 | ILE | 0 | 0.004 | 0.008 | 47.535 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 368 | GLU | -1 | -0.941 | -0.979 | 46.016 | -6.741 | -6.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 369 | GLU | -1 | -0.800 | -0.870 | 39.064 | -8.171 | -8.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 370 | SER | 0 | -0.013 | -0.035 | 40.193 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 371 | ARG | 1 | 0.774 | 0.880 | 34.371 | 8.761 | 8.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 372 | THR | 0 | 0.027 | 0.010 | 33.662 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 373 | GLU | -1 | -0.786 | -0.893 | 29.563 | -10.347 | -10.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 374 | VAL | 0 | -0.021 | -0.005 | 25.107 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 375 | ASN | 0 | -0.064 | -0.045 | 25.783 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 376 | LEU | 0 | 0.009 | 0.012 | 18.103 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 377 | ILE | 0 | -0.006 | -0.004 | 22.753 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 378 | VAL | 0 | 0.004 | -0.002 | 18.134 | -0.655 | -0.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 379 | ARG | 1 | 0.797 | 0.841 | 20.660 | 11.931 | 11.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 380 | THR | 0 | -0.017 | -0.029 | 20.538 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 381 | ILE | 0 | 0.036 | 0.017 | 22.417 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 382 | VAL | 0 | -0.036 | -0.002 | 24.383 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 383 | THR | 0 | 0.001 | -0.020 | 26.812 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 384 | VAL | 0 | -0.004 | 0.001 | 29.798 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 385 | GLY | 0 | -0.010 | -0.009 | 31.903 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 386 | ASN | 0 | -0.044 | -0.019 | 34.974 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 387 | ALA | 0 | 0.009 | 0.014 | 34.650 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 388 | ASP | -1 | -0.835 | -0.900 | 31.473 | -9.797 | -9.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 389 | ASN | 0 | 0.000 | -0.008 | 29.204 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 390 | VAL | 0 | 0.001 | 0.001 | 27.310 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 391 | ILE | 0 | -0.022 | -0.014 | 24.541 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 392 | ASP | -1 | -0.765 | -0.843 | 24.242 | -12.149 | -12.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 393 | TRP | 0 | 0.003 | -0.017 | 22.011 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 394 | GLU | -1 | -0.869 | -0.929 | 23.127 | -11.327 | -11.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 395 | PHE | 0 | -0.001 | -0.006 | 19.903 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 396 | LYS | 1 | 0.908 | 0.944 | 23.812 | 10.515 | 10.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 397 | ALA | 0 | 0.063 | 0.043 | 25.278 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 398 | SER | 0 | -0.035 | -0.025 | 26.283 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 399 | GLY | 0 | 0.012 | 0.003 | 26.047 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 400 | SER | 0 | -0.049 | -0.047 | 26.861 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 401 | ILE | 0 | 0.010 | 0.016 | 22.903 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 402 | LYS | 1 | 0.887 | 0.944 | 26.409 | 10.820 | 10.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 403 | PRO | 0 | 0.000 | 0.015 | 26.242 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 404 | SER | 0 | -0.020 | -0.029 | 27.867 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 405 | ILE | 0 | 0.000 | 0.020 | 28.521 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 406 | ALA | 0 | -0.005 | 0.009 | 30.808 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 407 | LEU | 0 | 0.003 | 0.013 | 32.092 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 408 | SER | 0 | -0.008 | -0.025 | 34.266 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 409 | GLY | 0 | 0.070 | 0.062 | 35.806 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 410 | ILE | 0 | -0.054 | -0.038 | 36.494 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 411 | LEU | 0 | 0.006 | 0.006 | 39.732 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 412 | GLU | -1 | -0.796 | -0.863 | 41.360 | -7.568 | -7.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 413 | ILE | 0 | -0.062 | -0.023 | 43.278 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 414 | LYS | 1 | 0.843 | 0.928 | 46.922 | 6.022 | 6.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 415 | GLY | 0 | 0.032 | 0.004 | 49.800 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 416 | THR | 0 | -0.028 | -0.015 | 52.191 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 417 | ASN | 0 | -0.002 | -0.019 | 55.905 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 418 | ILE | 0 | -0.062 | -0.018 | 58.423 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 419 | LYS | 1 | 0.903 | 0.945 | 57.947 | 5.126 | 5.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 420 | HIS | 0 | -0.026 | -0.029 | 59.072 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 421 | LYS | 1 | 0.998 | 0.981 | 59.063 | 5.358 | 5.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 422 | ASP | -1 | -0.905 | -0.957 | 60.789 | -4.937 | -4.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 423 | GLU | -1 | -0.829 | -0.898 | 62.481 | -5.008 | -5.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 424 | ILE | 0 | -0.052 | -0.013 | 58.309 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 425 | LYS | 1 | 0.910 | 0.948 | 62.366 | 4.873 | 4.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 426 | GLU | -1 | -0.951 | -0.966 | 59.792 | -5.208 | -5.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 427 | ASP | -1 | -0.847 | -0.923 | 55.732 | -5.860 | -5.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 428 | LEU | 0 | 0.007 | -0.006 | 54.963 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 429 | HIS | 1 | 0.843 | 0.925 | 51.612 | 5.773 | 5.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 430 | GLY | 0 | 0.088 | 0.034 | 50.566 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 431 | LYS | 1 | 0.858 | 0.955 | 50.742 | 6.193 | 6.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 432 | LEU | 0 | 0.005 | 0.011 | 51.614 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 433 | VAL | 0 | -0.022 | -0.002 | 48.240 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 434 | SER | 0 | 0.011 | 0.002 | 51.196 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 435 | ALA | 0 | 0.045 | 0.024 | 52.977 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 436 | ASN | 0 | -0.085 | -0.054 | 54.150 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 437 | SER | 0 | 0.004 | -0.004 | 50.156 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 438 | ILE | 0 | -0.007 | -0.001 | 50.994 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 439 | GLY | 0 | 0.051 | 0.032 | 47.416 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 440 | ILE | 0 | -0.008 | -0.007 | 46.668 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 441 | TYR | 0 | -0.024 | -0.012 | 46.226 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 442 | HIS | 0 | 0.003 | 0.010 | 40.645 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 443 | ASP | -1 | -0.778 | -0.861 | 41.381 | -7.294 | -7.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 444 | HIS | 1 | 0.860 | 0.924 | 36.045 | 8.245 | 8.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 445 | PHE | 0 | -0.025 | -0.003 | 36.346 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 446 | TYR | 0 | 0.018 | -0.012 | 30.595 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 447 | ILE | 0 | -0.043 | -0.007 | 30.907 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 448 | TYR | 0 | 0.006 | -0.008 | 26.160 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 449 | TYR | 0 | 0.015 | 0.014 | 22.514 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 450 | LEU | 0 | -0.012 | -0.034 | 24.837 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 451 | ASP | -1 | -0.764 | -0.874 | 21.639 | -13.711 | -13.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 452 | PHE | 0 | -0.015 | -0.026 | 22.606 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 453 | ASP | -1 | -0.766 | -0.868 | 20.888 | -14.265 | -14.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 454 | ILE | 0 | -0.037 | -0.021 | 23.199 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 455 | ASP | -1 | -0.801 | -0.894 | 23.684 | -12.246 | -12.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 456 | GLY | 0 | -0.030 | -0.023 | 22.963 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 457 | THR | 0 | 0.027 | 0.012 | 22.226 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 458 | HIS | 0 | -0.040 | 0.002 | 24.697 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 459 | ASN | 0 | -0.005 | -0.013 | 26.883 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 460 | SER | 0 | 0.052 | 0.019 | 30.113 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 461 | PHE | 0 | 0.031 | 0.025 | 33.406 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 462 | GLU | 0 | -0.061 | -0.070 | 34.969 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 463 | LYS | 1 | 0.888 | 0.953 | 37.936 | 7.504 | 7.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 464 | THR | 0 | 0.028 | 0.009 | 40.304 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 465 | SER | 0 | 0.030 | 0.021 | 42.498 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 466 | LEU | 0 | -0.006 | 0.000 | 45.447 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 467 | LYS | 1 | 0.869 | 0.932 | 48.302 | 6.263 | 6.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 468 | THR | 0 | 0.007 | -0.011 | 51.932 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 469 | VAL | 0 | -0.011 | 0.000 | 55.138 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 470 | ARG | 1 | 0.940 | 0.963 | 57.730 | 5.122 | 5.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 471 | ILE | 0 | -0.005 | 0.002 | 60.674 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 472 | LYS | 1 | 0.854 | 0.897 | 63.200 | 5.135 | 5.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 473 | ASP | -1 | -0.763 | -0.853 | 65.768 | -4.900 | -4.900 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 474 | GLY | 0 | -0.004 | 0.012 | 68.389 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 475 | SER | 0 | -0.056 | -0.041 | 64.497 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 476 | SER | 0 | 0.012 | -0.004 | 62.877 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 477 | LYS | 1 | 0.970 | 0.986 | 65.287 | 4.733 | 4.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 478 | ARG | 1 | 0.868 | 0.932 | 56.947 | 5.570 | 5.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 479 | LYS | 1 | 1.042 | 1.002 | 63.659 | 4.766 | 4.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 480 | SER | 0 | 0.000 | 0.000 | 59.220 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 481 | TYR | 0 | 0.008 | 0.014 | 54.542 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 482 | TRP | 0 | 0.046 | 0.037 | 47.207 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 483 | THR | 0 | -0.001 | -0.006 | 50.403 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 484 | THR | 0 | 0.046 | 0.022 | 44.887 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 485 | GLU | -1 | -0.890 | -0.937 | 46.827 | -6.239 | -6.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 486 | THR | 0 | -0.011 | -0.008 | 40.854 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 487 | GLN | 0 | -0.034 | -0.018 | 42.955 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 488 | THR | 0 | 0.005 | 0.000 | 37.582 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 489 | ALA | 0 | -0.053 | -0.019 | 37.822 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 490 | LYS | 1 | 0.957 | 0.971 | 38.424 | 7.144 | 7.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 491 | THR | 0 | 0.007 | -0.016 | 38.565 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 492 | GLU | -1 | -0.732 | -0.855 | 34.398 | -9.156 | -9.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 493 | SER | 0 | -0.008 | 0.000 | 38.069 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 494 | ASP | -1 | -0.901 | -0.935 | 40.620 | -7.420 | -7.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 495 | ALA | 0 | 0.015 | -0.011 | 36.643 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 496 | LYS | 1 | 0.885 | 0.979 | 37.927 | 7.831 | 7.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 497 | ILE | 0 | -0.038 | -0.015 | 38.880 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 498 | THR | 0 | 0.065 | 0.030 | 40.571 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 499 | ILE | 0 | -0.016 | -0.018 | 38.177 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 500 | GLY | 0 | 0.031 | 0.011 | 42.842 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 501 | LEU | 0 | -0.014 | 0.004 | 46.218 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 502 | ALA | 0 | -0.006 | -0.009 | 46.974 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 503 | PRO | 0 | -0.043 | -0.003 | 46.068 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 504 | ALA | 0 | 0.031 | -0.006 | 42.871 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 505 | GLU | -1 | -0.889 | -0.921 | 39.105 | -8.264 | -8.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 506 | LEU | 0 | -0.011 | -0.007 | 36.973 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 507 | VAL | 0 | 0.010 | -0.008 | 34.092 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 508 | VAL | 0 | 0.018 | 0.025 | 29.135 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 509 | VAL | 0 | 0.022 | -0.002 | 31.507 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 510 | ASN | 0 | 0.016 | 0.012 | 27.084 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 511 | PRO | 0 | -0.008 | 0.002 | 30.787 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 512 | ASN | 0 | -0.090 | -0.054 | 30.420 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 513 | ILE | 0 | -0.037 | -0.002 | 27.278 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 514 | LYS | 1 | 0.928 | 0.963 | 31.611 | 8.473 | 8.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 515 | THR | 0 | -0.008 | 0.003 | 33.488 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 516 | ALA | 0 | -0.017 | -0.020 | 35.318 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 517 | VAL | 0 | -0.048 | -0.025 | 37.695 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 518 | GLY | 0 | 0.001 | 0.007 | 38.713 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 519 | ASN | 0 | -0.056 | -0.027 | 37.588 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 520 | GLU | -1 | -0.831 | -0.896 | 34.753 | -8.773 | -8.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 521 | VAL | 0 | -0.052 | -0.008 | 29.241 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 522 | GLY | 0 | 0.059 | 0.016 | 31.019 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 523 | TYR | 0 | -0.049 | -0.045 | 26.616 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 524 | ARG | 1 | 0.831 | 0.912 | 30.966 | 8.809 | 8.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 525 | LEU | 0 | 0.003 | 0.012 | 32.608 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 526 | ILE | 0 | -0.043 | -0.021 | 34.117 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 527 | PRO | 0 | -0.003 | 0.001 | 35.370 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 528 | ALA | 0 | 0.031 | 0.018 | 37.058 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 529 | ILE | 0 | -0.016 | -0.019 | 38.881 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 530 | PRO | 0 | -0.014 | 0.002 | 40.686 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 531 | ALA | 0 | 0.017 | 0.014 | 40.482 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 532 | HIS | 0 | -0.019 | -0.018 | 41.450 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 533 | PRO | 0 | 0.034 | 0.012 | 42.612 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 534 | LEU | 0 | -0.026 | -0.031 | 44.443 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 535 | LEU | 0 | -0.005 | 0.027 | 44.468 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 536 | THR | 0 | -0.035 | -0.038 | 47.958 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 537 | GLU | -1 | -0.972 | -0.999 | 46.263 | -6.987 | -6.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 538 | ASP | -1 | -0.910 | -0.945 | 47.223 | -6.375 | -6.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 539 | ASP | -1 | -0.857 | -0.926 | 48.033 | -6.645 | -6.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 540 | TYR | 0 | 0.016 | 0.017 | 46.073 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 541 | PRO | 0 | 0.001 | -0.005 | 42.828 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 542 | GLN | 0 | 0.002 | -0.002 | 41.980 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 543 | ILE | 0 | -0.031 | -0.013 | 42.682 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 544 | ARG | 1 | 0.787 | 0.880 | 37.767 | 8.030 | 8.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 545 | GLY | 0 | 0.029 | 0.015 | 38.354 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 546 | ALA | 0 | 0.037 | 0.048 | 39.422 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 547 | PHE | 0 | -0.018 | -0.028 | 34.859 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 548 | THR | 0 | -0.036 | -0.041 | 37.097 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 549 | ASN | 0 | 0.012 | 0.008 | 39.136 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 550 | TYR | 0 | -0.025 | -0.011 | 39.250 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 551 | ASN | 0 | 0.020 | 0.012 | 38.301 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 552 | VAL | 0 | -0.018 | -0.011 | 34.361 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 553 | TRP | 0 | 0.026 | 0.026 | 34.226 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 554 | VAL | 0 | -0.036 | -0.022 | 31.679 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 555 | THR | 0 | 0.027 | 0.024 | 30.146 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 556 | ALA | 0 | 0.013 | 0.003 | 30.806 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 557 | TYR | 0 | -0.030 | -0.004 | 21.115 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 558 | ASN | 0 | 0.007 | -0.002 | 26.550 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 559 | ARG | 1 | 0.819 | 0.893 | 19.561 | 15.071 | 15.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 560 | THR | 0 | -0.050 | -0.039 | 24.033 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 561 | GLU | -1 | -0.760 | -0.818 | 26.709 | -10.103 | -10.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 562 | LYS | 1 | 0.890 | 0.940 | 20.548 | 14.896 | 14.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 563 | TRP | 0 | 0.028 | 0.015 | 22.659 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 564 | ALA | 0 | 0.043 | 0.025 | 28.840 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 565 | GLY | 0 | 0.042 | 0.010 | 31.973 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 566 | GLY | 0 | 0.031 | 0.039 | 32.805 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 567 | LEU | 0 | -0.079 | -0.049 | 27.727 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 568 | TYR | 0 | -0.077 | -0.075 | 30.375 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 569 | VAL | 0 | 0.014 | 0.016 | 32.092 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 570 | ASP | -1 | -0.789 | -0.893 | 34.549 | -8.132 | -8.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 571 | HIS | 1 | 0.810 | 0.911 | 36.513 | 7.747 | 7.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 572 | SER | 0 | 0.009 | 0.018 | 37.078 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 573 | ARG | 1 | 0.840 | 0.889 | 39.170 | 7.494 | 7.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 574 | GLY | 0 | 0.043 | 0.032 | 39.591 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 575 | ASP | -1 | -0.947 | -0.978 | 39.596 | -8.189 | -8.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 576 | ASP | -1 | -0.835 | -0.908 | 33.104 | -9.874 | -9.874 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 577 | THR | 0 | 0.042 | 0.029 | 34.551 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 578 | LEU | 0 | 0.000 | 0.009 | 32.477 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 579 | ALA | 0 | 0.012 | 0.013 | 35.223 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 580 | VAL | 0 | -0.061 | -0.027 | 38.251 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 581 | TRP | 0 | 0.022 | 0.003 | 30.530 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 582 | THR | 0 | -0.024 | -0.021 | 35.636 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 583 | LYS | 1 | 0.888 | 0.945 | 37.759 | 7.727 | 7.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 584 | GLN | 0 | -0.021 | -0.012 | 35.550 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 585 | ASN | 0 | -0.019 | 0.004 | 39.455 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 586 | ARG | 1 | 0.761 | 0.829 | 32.560 | 9.696 | 9.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 587 | GLU | -1 | -0.904 | -0.963 | 36.535 | -8.341 | -8.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 588 | ILE | 0 | -0.033 | -0.018 | 33.542 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 589 | VAL | 0 | -0.027 | -0.012 | 34.344 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 590 | ASN | 0 | -0.025 | -0.025 | 32.275 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 591 | LYS | 1 | 0.864 | 0.942 | 29.861 | 9.478 | 9.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 592 | ASP | -1 | -0.794 | -0.884 | 23.908 | -13.135 | -13.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 593 | ILE | 0 | -0.053 | -0.022 | 27.294 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 594 | VAL | 0 | 0.010 | 0.020 | 25.452 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 595 | MET | 0 | -0.041 | -0.011 | 27.991 | 0.490 | 0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 596 | TRP | 0 | 0.009 | -0.018 | 28.543 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 597 | HIS | 0 | -0.055 | -0.033 | 30.936 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 598 | VAL | 0 | 0.001 | 0.002 | 32.288 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 599 | VAL | 0 | -0.008 | 0.004 | 32.590 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 600 | GLY | 0 | 0.051 | -0.002 | 35.442 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 601 | ILE | 0 | -0.058 | -0.019 | 37.561 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 602 | HIS | 1 | 0.819 | 0.893 | 40.523 | 7.216 | 7.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 603 | HIS | 0 | -0.053 | -0.035 | 41.679 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 604 | VAL | 0 | -0.018 | -0.017 | 44.096 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 605 | PRO | 0 | -0.040 | -0.017 | 45.517 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 606 | ALA | 0 | -0.010 | -0.006 | 46.821 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 607 | GLN | 0 | -0.032 | -0.028 | 47.988 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 608 | GLU | -1 | -0.905 | -0.959 | 46.125 | -6.415 | -6.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 609 | ASP | -1 | -0.822 | -0.904 | 43.591 | -7.316 | -7.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 610 | PHE | 0 | -0.001 | 0.002 | 43.659 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 611 | PRO | 0 | -0.051 | -0.018 | 43.939 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 612 | ILE | 0 | -0.002 | -0.029 | 37.058 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 613 | MET | 0 | -0.012 | 0.032 | 38.804 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 614 | PRO | 0 | -0.017 | -0.007 | 38.784 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 615 | LEU | 0 | -0.029 | -0.005 | 32.880 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 616 | LEU | 0 | 0.026 | 0.025 | 37.027 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 617 | SER | 0 | -0.022 | -0.021 | 34.753 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 618 | THR | 0 | -0.046 | -0.027 | 34.084 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 619 | SER | 0 | -0.003 | -0.027 | 32.263 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 620 | PHE | 0 | -0.018 | 0.001 | 29.192 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 621 | GLU | -1 | -0.790 | -0.862 | 31.048 | -9.940 | -9.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 622 | LEU | 0 | 0.005 | 0.010 | 26.877 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 623 | ARG | 1 | 0.905 | 0.935 | 29.160 | 8.911 | 8.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 624 | PRO | 0 | 0.012 | 0.026 | 29.326 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 618 | A | 625 | THR | 0 | -0.044 | -0.038 | 31.055 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 619 | A | 626 | ASN | 0 | 0.002 | -0.004 | 33.753 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 620 | A | 627 | PHE | 0 | 0.047 | 0.039 | 24.715 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 621 | A | 628 | PHE | 0 | 0.034 | 0.015 | 26.287 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 622 | A | 629 | GLU | -1 | -0.760 | -0.878 | 31.429 | -9.189 | -9.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 623 | A | 630 | ARG | 1 | 0.810 | 0.897 | 33.954 | 9.369 | 9.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 624 | A | 631 | ASN | 0 | 0.025 | 0.009 | 33.602 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 625 | A | 632 | PRO | 0 | 0.033 | 0.031 | 28.782 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 626 | A | 633 | VAL | 0 | 0.017 | 0.003 | 29.239 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 627 | A | 634 | LEU | 0 | -0.026 | 0.009 | 31.483 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 628 | A | 635 | LYS | 1 | 0.946 | 0.954 | 31.270 | 9.424 | 9.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 629 | A | 636 | THR | 0 | 0.021 | 0.026 | 28.375 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 630 | A | 637 | LEU | 0 | 0.015 | 0.016 | 30.604 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 631 | A | 638 | SER | 0 | 0.070 | 0.031 | 30.786 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 632 | A | 639 | PRO | 0 | -0.035 | 0.000 | 28.970 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 633 | A | 640 | ARG | 1 | 0.895 | 0.930 | 30.590 | 9.440 | 9.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 634 | A | 641 | ASP | -1 | -0.852 | -0.909 | 32.449 | -8.591 | -8.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 635 | A | 642 | VAL | 0 | -0.054 | -0.042 | 31.231 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 636 | A | 643 | ALA | 0 | 0.010 | 0.029 | 34.672 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 637 | A | 644 | TRP | 0 | 0.020 | 0.020 | 32.024 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 638 | A | 645 | PRO | 0 | -0.014 | -0.023 | 33.984 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 639 | A | 646 | GLY | 0 | -0.005 | -0.023 | 31.679 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 640 | A | 647 | CYS | -1 | -0.978 | -0.970 | 31.227 | -8.956 | -8.956 | 0.000 | 0.000 | 0.000 | 0.000 |