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: 8QJMY
Calculation Name: 1NHP-A-Xray547
Preferred Name:
Target Type:
Ligand Name: flavin-adenine dinucleotide
Ligand 3-letter code: FAD
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1NHP
Chain ID: A
UniProt ID: P37062
Base Structure: X-ray
Registration Date: 2025-10-05
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 447 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7909901.482341 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7737125.235042 |
| FMO2-HF: Total energy | -172776.247299 |
| FMO2-MP2: Total energy | -173283.841405 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
| 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. |
| -306.06 | -293.4 | 13.535 | -9.094 | -17.104 | -0.069 |
Interaction energy analysis for fragmet #1(A:1:MET)
| 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 | 3 | VAL | 0 | -0.002 | -0.013 | 2.521 | 3.275 | 5.735 | 1.689 | -0.986 | -3.164 | -0.005 |
| 4 | A | 4 | ILE | 0 | 0.012 | 0.023 | 4.459 | 2.056 | 2.116 | -0.001 | -0.022 | -0.038 | 0.000 |
| 19 | A | 19 | LEU | 0 | -0.010 | -0.006 | 3.509 | -1.813 | -1.531 | 0.011 | -0.056 | -0.238 | 0.000 |
| 23 | A | 23 | HIS | 1 | 0.829 | 0.922 | 2.986 | 40.736 | 42.178 | 1.589 | -0.590 | -2.441 | -0.006 |
| 24 | A | 24 | PRO | 0 | 0.024 | 0.009 | 5.066 | -3.279 | -3.287 | -0.001 | -0.005 | 0.014 | 0.000 |
| 25 | A | 25 | ASP | -1 | -0.933 | -0.961 | 3.535 | -66.806 | -65.339 | 0.030 | -0.722 | -0.775 | -0.005 |
| 26 | A | 26 | ALA | 0 | -0.041 | -0.013 | 2.661 | -13.784 | -12.070 | 0.327 | -0.765 | -1.275 | -0.005 |
| 27 | A | 27 | GLU | -1 | -0.843 | -0.918 | 3.574 | -28.833 | -27.885 | 0.002 | -0.311 | -0.639 | 0.000 |
| 105 | A | 105 | ASP | -1 | -0.815 | -0.892 | 2.193 | -80.180 | -77.183 | 5.946 | -4.605 | -4.338 | -0.050 |
| 106 | A | 106 | LYS | 1 | 0.766 | 0.860 | 3.018 | 34.660 | 34.930 | 2.509 | -0.565 | -2.214 | 0.003 |
| 313 | A | 313 | LEU | 0 | 0.005 | 0.018 | 2.291 | -0.530 | -0.289 | 1.401 | -0.255 | -1.387 | 0.000 |
| 314 | A | 314 | GLU | -1 | -0.941 | -0.976 | 4.187 | -40.309 | -39.522 | 0.033 | -0.212 | -0.609 | -0.001 |
| 5 | A | 5 | VAL | 0 | -0.005 | -0.003 | 8.237 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | LEU | 0 | 0.009 | 0.012 | 10.736 | 0.787 | 0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLY | 0 | 0.036 | 0.015 | 14.425 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | SER | 0 | -0.030 | -0.038 | 15.870 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | SER | 0 | 0.002 | 0.004 | 17.924 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | HIS | 0 | 0.049 | 0.019 | 17.478 | -0.995 | -0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLY | 0 | 0.049 | 0.018 | 16.427 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLY | 0 | 0.057 | 0.033 | 13.232 | -0.796 | -0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | TYR | 0 | -0.083 | -0.067 | 12.630 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | GLU | -1 | -0.748 | -0.869 | 13.398 | -16.190 | -16.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | ALA | 0 | 0.007 | 0.016 | 9.605 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | VAL | 0 | 0.026 | 0.009 | 8.703 | -2.110 | -2.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | GLU | -1 | -0.720 | -0.819 | 9.646 | -19.189 | -19.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | GLU | -1 | -0.817 | -0.892 | 8.916 | -19.243 | -19.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | LEU | 0 | 0.000 | -0.005 | 6.586 | -1.994 | -1.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ASN | 0 | -0.126 | -0.058 | 9.188 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | LEU | 0 | -0.035 | -0.018 | 6.468 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | ILE | 0 | 0.004 | -0.007 | 5.406 | -1.209 | -1.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | GLN | 0 | -0.015 | -0.005 | 7.508 | 4.475 | 4.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | TRP | 0 | -0.046 | -0.028 | 10.101 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | TYR | 0 | 0.024 | -0.008 | 11.523 | 1.602 | 1.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | GLU | -1 | -0.838 | -0.891 | 15.412 | -13.617 | -13.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | LYS | 1 | 0.997 | 1.018 | 19.032 | 12.412 | 12.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLY | 0 | -0.045 | -0.026 | 22.027 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ASP | -1 | -0.820 | -0.923 | 23.483 | -11.266 | -11.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | PHE | 0 | -0.102 | -0.049 | 25.126 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ILE | 0 | 0.034 | 0.013 | 18.529 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | SER | 0 | -0.016 | -0.032 | 19.114 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | PHE | 0 | 0.009 | 0.007 | 21.634 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | LEU | 0 | -0.035 | -0.020 | 24.886 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | SER | 0 | 0.024 | -0.008 | 26.565 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | ALA | 0 | 0.033 | 0.018 | 28.148 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | GLY | 0 | 0.017 | 0.015 | 29.928 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | MET | 0 | -0.043 | -0.012 | 31.680 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLN | 0 | 0.142 | 0.074 | 33.894 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | LEU | 0 | 0.027 | 0.012 | 33.840 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | TYR | 0 | -0.019 | -0.003 | 35.099 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | LEU | 0 | 0.017 | 0.010 | 37.067 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | GLU | -1 | -0.748 | -0.870 | 39.730 | -7.021 | -7.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | GLY | 0 | -0.057 | -0.019 | 40.412 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | LYS | 1 | 0.967 | 0.993 | 38.399 | 7.666 | 7.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | VAL | 0 | -0.013 | -0.006 | 34.020 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | LYS | 1 | 0.884 | 0.922 | 37.386 | 7.329 | 7.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | ASP | -1 | -0.784 | -0.891 | 33.444 | -9.105 | -9.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | VAL | 0 | 0.034 | 0.022 | 32.259 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ASN | 0 | -0.045 | -0.052 | 30.289 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | SER | 0 | -0.015 | -0.012 | 28.994 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | VAL | 0 | -0.011 | 0.013 | 29.129 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ARG | 1 | 0.833 | 0.917 | 23.594 | 11.671 | 11.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | TYR | 0 | 0.019 | 0.002 | 19.304 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | MET | 0 | -0.024 | 0.024 | 17.189 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | THR | 0 | 0.023 | -0.003 | 20.248 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | GLY | 0 | 0.092 | 0.038 | 18.339 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | GLU | -1 | -0.866 | -0.919 | 18.248 | -13.604 | -13.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | LYS | 1 | 0.914 | 0.971 | 18.770 | 13.322 | 13.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | MET | 0 | -0.002 | -0.010 | 13.538 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | GLU | -1 | -0.822 | -0.901 | 14.643 | -19.499 | -19.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | SER | 0 | -0.103 | -0.068 | 16.028 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ARG | 1 | 0.708 | 0.808 | 13.634 | 18.913 | 18.913 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | GLY | 0 | 0.015 | 0.019 | 11.693 | -1.542 | -1.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | VAL | 0 | -0.050 | -0.017 | 10.043 | -2.359 | -2.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | ASN | 0 | 0.003 | 0.008 | 10.590 | 3.323 | 3.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | VAL | 0 | -0.055 | -0.042 | 13.127 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | PHE | 0 | 0.015 | 0.013 | 12.870 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | SER | 0 | 0.008 | -0.003 | 17.470 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | ASN | 0 | -0.023 | -0.007 | 20.661 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | THR | 0 | 0.013 | 0.000 | 17.900 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | GLU | -1 | -0.936 | -0.980 | 19.007 | -12.894 | -12.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ILE | 0 | -0.031 | -0.016 | 13.454 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | THR | 0 | -0.034 | -0.011 | 17.720 | 0.701 | 0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ALA | 0 | -0.011 | -0.016 | 18.948 | 0.656 | 0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ILE | 0 | -0.003 | -0.001 | 14.030 | -0.903 | -0.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | GLN | 0 | -0.007 | 0.006 | 15.599 | 1.265 | 1.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | PRO | 0 | 0.049 | 0.012 | 13.652 | -1.053 | -1.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | LYS | 1 | 0.931 | 0.983 | 12.963 | 12.814 | 12.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | GLU | -1 | -0.881 | -0.951 | 13.511 | -17.215 | -17.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | HIS | 1 | 0.762 | 0.871 | 7.574 | 23.705 | 23.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | GLN | 0 | 0.032 | 0.011 | 10.472 | -0.872 | -0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | VAL | 0 | 0.009 | 0.007 | 12.391 | 0.840 | 0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | THR | 0 | -0.020 | 0.010 | 14.745 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | VAL | 0 | 0.009 | -0.016 | 15.028 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | LYS | 1 | 0.870 | 0.930 | 18.271 | 11.802 | 11.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | ASP | -1 | -0.810 | -0.890 | 21.511 | -13.453 | -13.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | LEU | 0 | -0.055 | -0.047 | 22.930 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | VAL | 0 | -0.065 | -0.032 | 25.490 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | SER | 0 | -0.062 | -0.057 | 25.560 | 0.416 | 0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | GLY | 0 | -0.028 | -0.010 | 26.778 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | GLU | -1 | -0.917 | -0.928 | 24.268 | -12.601 | -12.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | GLU | -1 | -0.875 | -0.931 | 22.101 | -12.549 | -12.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | ARG | 1 | 0.860 | 0.928 | 14.790 | 19.101 | 19.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | VAL | 0 | -0.006 | -0.001 | 15.628 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | GLU | -1 | -0.804 | -0.874 | 11.303 | -24.976 | -24.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ASN | 0 | 0.012 | -0.010 | 9.981 | 1.209 | 1.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | TYR | 0 | 0.009 | -0.001 | 6.526 | -1.603 | -1.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | LEU | 0 | 0.011 | 0.014 | 5.607 | -1.329 | -1.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | ILE | 0 | 0.018 | 0.011 | 6.820 | 1.493 | 1.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | ILE | 0 | -0.001 | -0.005 | 10.548 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | SER | 0 | 0.005 | 0.001 | 14.285 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | PRO | 0 | -0.005 | 0.003 | 16.616 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | GLY | 0 | 0.006 | 0.011 | 19.536 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | ALA | 0 | 0.012 | -0.008 | 22.147 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | VAL | 0 | -0.016 | -0.001 | 25.898 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | PRO | 0 | 0.035 | 0.005 | 28.995 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | PHE | 0 | -0.032 | -0.011 | 32.515 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | GLU | -1 | -0.913 | -0.955 | 35.094 | -7.989 | -7.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | LEU | 0 | 0.012 | 0.000 | 38.231 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ASP | -1 | -0.886 | -0.938 | 40.823 | -7.265 | -7.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | ILE | 0 | 0.003 | 0.024 | 42.669 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | PRO | 0 | -0.015 | -0.029 | 46.410 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | GLY | 0 | 0.075 | 0.028 | 48.898 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | LYS | 1 | 0.774 | 0.888 | 40.927 | 7.317 | 7.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ASP | -1 | -0.924 | -0.968 | 40.961 | -7.503 | -7.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | LEU | 0 | -0.005 | 0.024 | 44.355 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | ASP | -1 | -0.890 | -0.945 | 45.690 | -6.780 | -6.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ASN | 0 | -0.081 | -0.074 | 44.580 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | ILE | 0 | 0.085 | 0.072 | 41.986 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | TYR | 0 | -0.035 | -0.031 | 39.678 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | LEU | 0 | 0.055 | 0.031 | 34.434 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | MET | 0 | 0.005 | -0.003 | 34.743 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | ARG | 1 | 0.818 | 0.888 | 25.775 | 10.326 | 10.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | GLY | 0 | 0.019 | 0.011 | 28.431 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | ARG | 1 | 0.882 | 0.949 | 28.627 | 10.316 | 10.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | GLN | 0 | 0.041 | -0.002 | 30.539 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | TRP | 0 | 0.007 | 0.018 | 32.529 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | ALA | 0 | 0.053 | 0.022 | 33.381 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | ILE | 0 | -0.005 | 0.000 | 34.096 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | LYS | 1 | 0.946 | 0.994 | 36.191 | 8.537 | 8.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | LEU | 0 | 0.070 | 0.026 | 37.029 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | LYS | 1 | 0.819 | 0.909 | 39.208 | 7.552 | 7.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | GLN | 0 | -0.064 | -0.041 | 40.446 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | LYS | 1 | 0.881 | 0.943 | 43.398 | 6.795 | 6.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | THR | 0 | -0.031 | 0.003 | 43.319 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | VAL | 0 | -0.028 | -0.028 | 45.537 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | ASP | -1 | -0.856 | -0.920 | 47.640 | -6.155 | -6.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | PRO | 0 | -0.021 | -0.015 | 49.504 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | GLU | -1 | -0.908 | -0.954 | 52.099 | -5.518 | -5.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | VAL | 0 | -0.074 | -0.024 | 47.785 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | ASN | 0 | -0.054 | -0.024 | 51.126 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | ASN | 0 | -0.014 | -0.010 | 52.305 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | VAL | 0 | -0.012 | -0.012 | 46.258 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | VAL | 0 | 0.029 | 0.019 | 46.858 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | VAL | 0 | -0.032 | -0.013 | 42.468 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | ILE | 0 | 0.010 | 0.008 | 42.640 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | GLY | 0 | 0.008 | 0.007 | 40.584 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | SER | 0 | -0.047 | -0.058 | 41.616 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | GLY | 0 | 0.023 | 0.009 | 37.991 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | TYR | 0 | -0.043 | -0.043 | 33.539 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | ILE | 0 | 0.019 | 0.000 | 31.747 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | GLY | 0 | 0.051 | 0.035 | 36.216 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | ILE | 0 | 0.009 | 0.000 | 39.813 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | GLU | -1 | -0.932 | -0.967 | 34.986 | -8.364 | -8.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | ALA | 0 | -0.044 | -0.031 | 39.320 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | ALA | 0 | 0.007 | 0.003 | 40.792 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | GLU | -1 | -0.786 | -0.889 | 42.357 | -6.802 | -6.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | ALA | 0 | -0.027 | -0.021 | 40.864 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | PHE | 0 | -0.023 | -0.027 | 41.821 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | ALA | 0 | 0.056 | 0.041 | 45.686 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | LYS | 1 | 0.756 | 0.875 | 43.052 | 7.043 | 7.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | ALA | 0 | -0.097 | -0.038 | 46.036 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | GLY | 0 | -0.027 | -0.008 | 48.013 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | LYS | 1 | 0.770 | 0.901 | 48.338 | 6.278 | 6.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | LYS | 1 | 0.915 | 0.947 | 51.002 | 5.548 | 5.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | VAL | 0 | 0.002 | 0.011 | 46.834 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | THR | 0 | -0.014 | 0.006 | 49.287 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | VAL | 0 | -0.012 | -0.006 | 44.511 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | ILE | 0 | 0.016 | 0.016 | 46.506 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | ASP | -1 | -0.787 | -0.887 | 43.076 | -7.157 | -7.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | ILE | 0 | 0.017 | 0.020 | 42.974 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | LEU | 0 | -0.074 | -0.027 | 41.021 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | ASP | -1 | -0.829 | -0.934 | 45.753 | -6.165 | -6.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | ARG | 1 | 0.802 | 0.890 | 43.615 | 6.608 | 6.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | PRO | 0 | 0.061 | 0.032 | 44.292 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | LEU | 0 | -0.030 | -0.034 | 39.139 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | GLY | 0 | 0.046 | 0.031 | 40.779 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | VAL | 0 | -0.024 | -0.014 | 35.703 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | TYR | 0 | -0.056 | -0.018 | 33.199 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | LEU | 0 | 0.017 | 0.013 | 37.958 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | ASP | -1 | -0.693 | -0.814 | 41.377 | -6.737 | -6.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | LYS | 1 | 0.872 | 0.908 | 44.383 | 5.756 | 5.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | GLU | -1 | -0.769 | -0.873 | 47.532 | -6.135 | -6.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | PHE | 0 | -0.042 | -0.020 | 44.430 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | THR | 0 | 0.000 | -0.003 | 44.190 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | ASP | -1 | -0.800 | -0.865 | 46.771 | -5.771 | -5.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | VAL | 0 | 0.028 | 0.012 | 49.240 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | LEU | 0 | -0.017 | -0.022 | 43.621 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | THR | 0 | -0.015 | -0.015 | 47.816 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | GLU | -1 | -0.930 | -0.960 | 50.040 | -5.453 | -5.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | GLU | -1 | -0.839 | -0.932 | 48.398 | -5.950 | -5.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | MET | 0 | -0.032 | -0.012 | 46.039 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | GLU | -1 | -0.881 | -0.940 | 49.685 | -5.604 | -5.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | ALA | 0 | -0.050 | -0.019 | 53.192 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | ASN | 0 | -0.103 | -0.058 | 50.274 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | ASN | 0 | -0.061 | -0.030 | 51.635 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | ILE | 0 | 0.006 | 0.012 | 46.598 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | THR | 0 | -0.001 | -0.002 | 50.667 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | ILE | 0 | -0.024 | -0.021 | 48.204 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | ALA | 0 | 0.014 | 0.017 | 49.941 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | THR | 0 | -0.043 | -0.020 | 47.671 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | GLY | 0 | -0.015 | 0.006 | 49.063 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | GLU | -1 | -0.851 | -0.908 | 49.739 | -5.579 | -5.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | THR | 0 | -0.033 | -0.027 | 47.790 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | VAL | 0 | -0.023 | -0.017 | 46.598 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | GLU | -1 | -0.926 | -0.965 | 48.026 | -5.793 | -5.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | ARG | 1 | 0.796 | 0.875 | 49.382 | 5.585 | 5.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | TYR | 0 | -0.005 | 0.014 | 44.046 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | GLU | -1 | -0.846 | -0.931 | 50.019 | -5.478 | -5.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | GLY | 0 | 0.021 | 0.001 | 52.960 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | ASP | -1 | -0.963 | -0.967 | 53.791 | -5.553 | -5.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | GLY | 0 | 0.026 | 0.018 | 51.857 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | ARG | 1 | 0.903 | 0.953 | 49.690 | 5.694 | 5.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | VAL | 0 | -0.027 | -0.015 | 47.591 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | GLN | 0 | -0.029 | -0.019 | 50.457 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | LYS | 1 | 0.867 | 0.924 | 53.169 | 5.441 | 5.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | VAL | 0 | -0.002 | 0.001 | 48.441 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | VAL | 0 | -0.024 | -0.003 | 51.362 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | THR | 0 | -0.023 | -0.043 | 50.509 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | ASP | -1 | -0.793 | -0.890 | 52.714 | -5.627 | -5.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | LYS | 1 | 0.795 | 0.905 | 54.670 | 5.636 | 5.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | ASN | 0 | 0.007 | 0.003 | 55.559 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | ALA | 0 | -0.002 | -0.005 | 55.420 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | TYR | 0 | -0.014 | -0.017 | 52.533 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | ASP | -1 | -0.879 | -0.934 | 53.912 | -5.419 | -5.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | ALA | 0 | -0.050 | -0.036 | 49.511 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | ASP | -1 | -0.809 | -0.881 | 50.874 | -5.801 | -5.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | LEU | 0 | -0.075 | -0.046 | 43.443 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | VAL | 0 | 0.026 | 0.022 | 43.794 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | VAL | 0 | -0.038 | -0.020 | 39.668 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | VAL | 0 | 0.013 | 0.004 | 38.619 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | ALA | 0 | -0.051 | -0.030 | 36.960 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | VAL | 0 | 0.010 | 0.016 | 37.720 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | GLY | 0 | 0.029 | 0.015 | 34.582 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | VAL | 0 | -0.069 | -0.036 | 28.693 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | ARG | 1 | 0.969 | 0.990 | 30.061 | 9.238 | 9.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | PRO | 0 | 0.024 | 0.023 | 25.508 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | ASN | 0 | -0.059 | -0.033 | 22.376 | 0.534 | 0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | THR | 0 | -0.004 | -0.036 | 22.234 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | ALA | 0 | -0.051 | -0.025 | 23.981 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | TRP | 0 | 0.045 | 0.005 | 17.160 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | LEU | 0 | 0.045 | 0.032 | 18.411 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | LYS | 1 | 0.926 | 0.971 | 22.070 | 10.126 | 10.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | GLY | 0 | -0.012 | -0.001 | 24.960 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | THR | 0 | -0.060 | -0.016 | 18.597 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | LEU | 0 | 0.020 | -0.001 | 16.435 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | GLU | -1 | -0.895 | -0.950 | 20.476 | -11.045 | -11.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | LEU | 0 | -0.016 | -0.004 | 22.145 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | HIS | 0 | 0.035 | 0.026 | 24.627 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | PRO | 0 | 0.005 | -0.009 | 27.713 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | ASN | 0 | 0.014 | 0.005 | 29.436 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | GLY | 0 | 0.006 | 0.008 | 27.603 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | LEU | 0 | -0.021 | 0.016 | 24.496 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | ILE | 0 | 0.015 | -0.007 | 18.674 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | LYS | 1 | 0.789 | 0.894 | 21.613 | 10.887 | 10.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | THR | 0 | -0.029 | -0.021 | 16.882 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | ASP | -1 | -0.720 | -0.831 | 16.145 | -14.748 | -14.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | GLU | -1 | -0.854 | -0.931 | 17.778 | -13.188 | -13.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | TYR | 0 | -0.064 | -0.045 | 13.120 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | MET | 0 | -0.078 | -0.031 | 12.698 | -0.977 | -0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | ARG | 1 | 0.886 | 0.936 | 11.965 | 15.988 | 15.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | THR | 0 | -0.017 | -0.028 | 14.138 | 1.099 | 1.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | SER | 0 | -0.011 | -0.031 | 16.430 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | GLU | -1 | -0.902 | -0.921 | 15.325 | -14.386 | -14.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | PRO | 0 | 0.002 | -0.018 | 12.254 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | ASP | -1 | -0.817 | -0.871 | 7.487 | -26.825 | -26.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | VAL | 0 | 0.006 | 0.017 | 8.770 | -1.528 | -1.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | PHE | 0 | -0.005 | 0.012 | 7.776 | 1.183 | 1.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | ALA | 0 | -0.003 | -0.004 | 12.309 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | VAL | 0 | -0.013 | -0.002 | 13.563 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | GLY | 0 | 0.023 | 0.004 | 16.665 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | ASP | -1 | -0.826 | -0.914 | 19.929 | -11.077 | -11.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | ALA | 0 | -0.019 | 0.006 | 20.711 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | THR | 0 | -0.016 | -0.001 | 18.449 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | LEU | 0 | 0.003 | 0.000 | 21.910 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | ILE | 0 | -0.047 | -0.027 | 21.215 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | LYS | 1 | 0.964 | 1.000 | 22.804 | 10.922 | 10.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | TYR | 0 | -0.014 | -0.019 | 24.652 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | ASN | 0 | 0.027 | -0.011 | 25.563 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | PRO | 0 | -0.044 | -0.007 | 29.065 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | ALA | 0 | -0.019 | -0.010 | 31.788 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | ASP | -1 | -0.940 | -0.955 | 29.050 | -9.197 | -9.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | THR | 0 | 0.016 | 0.022 | 29.075 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | GLU | -1 | -0.881 | -0.941 | 23.766 | -11.174 | -11.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | VAL | 0 | -0.026 | -0.020 | 26.719 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | ASN | 0 | -0.067 | -0.040 | 25.219 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | ILE | 0 | 0.026 | 0.008 | 25.871 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | ALA | 0 | 0.027 | 0.025 | 25.466 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | LEU | 0 | 0.041 | 0.028 | 25.305 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | ALA | 0 | 0.007 | -0.006 | 22.926 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | THR | 0 | 0.009 | -0.007 | 21.754 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | ASN | 0 | 0.013 | 0.004 | 21.631 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | ALA | 0 | 0.059 | 0.029 | 18.963 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 303 | ARG | 1 | 0.789 | 0.878 | 17.097 | 12.795 | 12.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 304 | LYS | 1 | 0.917 | 0.967 | 16.290 | 11.387 | 11.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 305 | GLN | 0 | 0.065 | 0.017 | 15.261 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 306 | GLY | 0 | 0.056 | 0.022 | 13.095 | -0.730 | -0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 307 | ARG | 1 | 0.787 | 0.880 | 11.119 | 16.033 | 16.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 308 | PHE | 0 | -0.016 | -0.021 | 10.477 | -1.015 | -1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 309 | ALA | 0 | 0.034 | 0.029 | 10.271 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 310 | VAL | 0 | -0.034 | -0.010 | 5.132 | -1.302 | -1.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 311 | LYS | 1 | 0.829 | 0.904 | 6.304 | 16.669 | 16.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 312 | ASN | 0 | -0.035 | -0.018 | 8.902 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 315 | GLU | -1 | -0.898 | -0.953 | 6.844 | -18.352 | -18.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 316 | PRO | 0 | -0.054 | -0.015 | 10.439 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 317 | VAL | 0 | 0.040 | 0.021 | 10.961 | 1.101 | 1.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 318 | LYS | 1 | 0.864 | 0.920 | 12.686 | 16.290 | 16.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 319 | PRO | 0 | 0.072 | 0.055 | 14.607 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 320 | PHE | 0 | -0.024 | -0.020 | 16.825 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 321 | PRO | 0 | -0.017 | -0.016 | 18.462 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 322 | GLY | 0 | 0.029 | 0.026 | 21.474 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 323 | VAL | 0 | -0.094 | -0.052 | 22.965 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 324 | GLN | 0 | 0.053 | 0.016 | 25.612 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 325 | GLY | 0 | 0.009 | 0.007 | 28.031 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 326 | SER | 0 | -0.032 | -0.003 | 29.433 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 327 | SER | 0 | -0.055 | -0.014 | 29.854 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 328 | GLY | 0 | 0.063 | 0.022 | 32.420 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 329 | LEU | 0 | -0.045 | 0.003 | 34.527 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 330 | ALA | 0 | -0.021 | -0.008 | 37.224 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 331 | VAL | 0 | 0.019 | 0.006 | 40.470 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 332 | PHE | 0 | 0.029 | -0.007 | 43.421 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 333 | ASP | -1 | -0.850 | -0.884 | 45.135 | -6.153 | -6.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 334 | TYR | 0 | -0.038 | -0.018 | 45.242 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 335 | LYS | 1 | 0.812 | 0.900 | 40.822 | 6.580 | 6.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 336 | PHE | 0 | 0.036 | 0.008 | 37.619 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 337 | ALA | 0 | -0.005 | -0.018 | 35.860 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 338 | SER | 0 | -0.036 | -0.018 | 35.740 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 339 | THR | 0 | -0.020 | -0.039 | 31.643 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 340 | GLY | 0 | 0.046 | 0.021 | 32.866 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 341 | ILE | 0 | -0.049 | -0.029 | 34.299 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 342 | ASN | 0 | -0.024 | -0.020 | 37.098 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 343 | GLU | -1 | -0.850 | -0.924 | 39.874 | -6.440 | -6.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 344 | VAL | 0 | 0.034 | 0.019 | 38.549 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 345 | MET | 0 | -0.038 | -0.022 | 33.613 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 346 | ALA | 0 | 0.030 | 0.018 | 37.790 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 347 | GLN | 0 | 0.012 | 0.003 | 40.442 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 348 | LYS | 1 | 0.853 | 0.932 | 33.795 | 8.167 | 8.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 349 | LEU | 0 | -0.064 | -0.043 | 33.615 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 350 | GLY | 0 | -0.006 | 0.017 | 37.578 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 351 | LYS | 1 | 0.838 | 0.929 | 37.661 | 7.252 | 7.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 352 | GLU | -1 | -0.870 | -0.942 | 40.614 | -6.253 | -6.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 353 | THR | 0 | -0.106 | -0.062 | 41.026 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 354 | LYS | 1 | 0.853 | 0.918 | 43.802 | 5.973 | 5.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 355 | ALA | 0 | 0.009 | -0.009 | 44.530 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 356 | VAL | 0 | -0.010 | 0.016 | 46.346 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 357 | THR | 0 | -0.018 | -0.031 | 46.764 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 358 | VAL | 0 | 0.014 | 0.017 | 48.341 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 359 | VAL | 0 | -0.028 | -0.027 | 49.074 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 360 | GLU | -1 | -0.871 | -0.916 | 51.208 | -5.547 | -5.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 361 | ASP | -1 | -0.864 | -0.943 | 51.481 | -5.562 | -5.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 362 | TYR | 0 | -0.004 | -0.015 | 47.254 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 363 | LEU | 0 | -0.013 | 0.017 | 49.158 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 364 | MET | 0 | -0.011 | -0.015 | 51.980 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 365 | ASP | -1 | -0.867 | -0.943 | 55.234 | -5.011 | -5.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 366 | PHE | 0 | -0.018 | -0.011 | 56.514 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 367 | ASN | 0 | -0.023 | -0.003 | 53.061 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 368 | PRO | 0 | -0.023 | -0.018 | 56.793 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 369 | ASP | -1 | -0.902 | -0.944 | 51.956 | -5.677 | -5.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 370 | LYS | 1 | 0.777 | 0.910 | 52.140 | 5.056 | 5.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 371 | GLN | 0 | 0.010 | -0.008 | 49.613 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 372 | LYS | 1 | 0.969 | 0.997 | 51.199 | 5.496 | 5.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 373 | ALA | 0 | -0.012 | 0.011 | 46.710 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 374 | TRP | 0 | 0.014 | 0.006 | 46.613 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 375 | PHE | 0 | 0.032 | -0.008 | 40.709 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 376 | LYS | 1 | 0.789 | 0.885 | 43.718 | 6.500 | 6.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 377 | LEU | 0 | 0.003 | 0.005 | 40.733 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 378 | VAL | 0 | 0.008 | 0.003 | 40.334 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 379 | TYR | 0 | -0.031 | -0.053 | 40.461 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 380 | ASP | -1 | -0.760 | -0.877 | 40.103 | -6.906 | -6.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 381 | PRO | 0 | -0.025 | -0.012 | 42.146 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 382 | GLU | -1 | -0.959 | -0.959 | 43.849 | -6.357 | -6.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 383 | THR | 0 | -0.049 | -0.058 | 40.296 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 384 | THR | 0 | -0.023 | -0.010 | 42.775 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 385 | GLN | 0 | 0.015 | 0.004 | 36.783 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 386 | ILE | 0 | -0.008 | -0.010 | 37.345 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 387 | LEU | 0 | -0.030 | -0.019 | 36.492 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 388 | GLY | 0 | 0.011 | 0.001 | 36.113 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 389 | ALA | 0 | -0.025 | 0.008 | 37.420 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 390 | GLN | 0 | -0.001 | -0.012 | 38.101 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 391 | LEU | 0 | -0.024 | 0.005 | 39.126 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 392 | MET | 0 | 0.018 | 0.005 | 41.431 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 393 | SER | 0 | -0.011 | -0.017 | 43.929 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 394 | LYS | 1 | 0.832 | 0.912 | 45.343 | 5.831 | 5.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 395 | ALA | 0 | 0.040 | 0.043 | 46.063 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 396 | ASP | -1 | -0.876 | -0.932 | 39.113 | -7.601 | -7.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 397 | LEU | 0 | 0.027 | 0.018 | 41.445 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 398 | THR | 0 | -0.014 | -0.030 | 36.523 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 399 | ALA | 0 | -0.005 | -0.007 | 34.945 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 400 | ASN | 0 | -0.008 | -0.019 | 35.296 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 401 | ILE | 0 | 0.003 | 0.013 | 33.311 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 402 | ASN | 0 | -0.049 | -0.027 | 31.169 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 403 | ALA | 0 | 0.030 | 0.019 | 32.057 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 404 | ILE | 0 | 0.039 | 0.018 | 34.476 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 405 | SER | 0 | -0.003 | 0.005 | 29.129 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 406 | LEU | 0 | -0.025 | -0.025 | 27.948 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 407 | ALA | 0 | 0.047 | 0.023 | 31.077 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 408 | ILE | 0 | -0.010 | 0.004 | 32.195 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 409 | GLN | 0 | -0.060 | -0.027 | 25.096 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 410 | ALA | 0 | -0.057 | -0.031 | 29.923 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 411 | LYS | 1 | 0.852 | 0.937 | 31.320 | 8.685 | 8.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 412 | MET | 0 | 0.000 | 0.013 | 34.639 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 413 | THR | 0 | -0.008 | -0.027 | 37.380 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 414 | ILE | 0 | 0.001 | -0.011 | 41.021 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 415 | GLU | -1 | -0.850 | -0.923 | 43.809 | -5.926 | -5.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 416 | ASP | -1 | -0.853 | -0.899 | 40.203 | -7.033 | -7.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 417 | LEU | 0 | -0.011 | -0.022 | 38.446 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 418 | ALA | 0 | -0.025 | -0.005 | 42.332 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 419 | TYR | 0 | -0.051 | -0.038 | 45.142 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 420 | ALA | 0 | -0.022 | 0.013 | 40.542 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 421 | ASP | -1 | -0.948 | -0.969 | 41.471 | -6.706 | -6.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 422 | PHE | 0 | -0.024 | -0.023 | 38.358 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 423 | PHE | 0 | -0.052 | -0.016 | 41.106 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 424 | PHE | 0 | 0.058 | 0.032 | 44.411 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 425 | GLN | 0 | -0.017 | -0.028 | 47.592 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 426 | PRO | 0 | 0.017 | 0.016 | 49.208 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 427 | ALA | 0 | -0.025 | -0.008 | 49.883 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 428 | PHE | 0 | -0.070 | -0.030 | 43.556 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 429 | ASP | -1 | -0.779 | -0.918 | 46.038 | -6.402 | -6.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 430 | LYS | 1 | 0.793 | 0.885 | 48.198 | 5.833 | 5.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 431 | PRO | 0 | -0.043 | -0.033 | 49.208 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 432 | TRP | 0 | 0.024 | 0.033 | 48.776 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 433 | ASN | 0 | 0.087 | 0.050 | 42.312 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 434 | ILE | 0 | 0.001 | -0.006 | 43.230 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 435 | ILE | 0 | -0.015 | 0.005 | 39.164 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 436 | ASN | 0 | -0.010 | -0.011 | 43.391 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 437 | THR | 0 | -0.003 | -0.010 | 45.892 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 438 | ALA | 0 | -0.010 | -0.003 | 45.115 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 439 | ALA | 0 | -0.002 | 0.001 | 44.170 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 440 | LEU | 0 | -0.004 | -0.001 | 46.193 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 441 | GLU | -1 | -0.901 | -0.959 | 49.847 | -5.397 | -5.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 442 | ALA | 0 | -0.002 | -0.001 | 46.894 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 443 | VAL | 0 | -0.008 | -0.013 | 47.665 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 444 | LYS | 1 | 0.842 | 0.928 | 50.119 | 5.454 | 5.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 445 | GLN | 0 | -0.043 | -0.011 | 50.434 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 446 | GLU | -1 | -0.828 | -0.868 | 48.323 | -5.853 | -5.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 447 | ARG | 0 | -0.096 | -0.032 | 50.752 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |