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: 4Q65N
Calculation Name: 1AOG-A-Xray547
Preferred Name: Trypanothione reductase
Target Type: SINGLE PROTEIN
Ligand Name: flavin-adenine dinucleotide | maleic acid
Ligand 3-letter code: FAD | MAE
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1AOG
Chain ID: A
ChEMBL ID: CHEMBL5131
UniProt ID: P28593
Base Structure: X-ray
Registration Date: 2025-09-02
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 | 484 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8873913.265834 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8686234.348133 |
| FMO2-HF: Total energy | -187678.917702 |
| FMO2-MP2: Total energy | -188221.431304 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)
Summations of interaction energy for
fragment #1(A:3:SER)
| 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. |
| -99.367 | -95.512 | -0.017 | -1.915 | -1.921 | -0.014 |
Interaction energy analysis for fragmet #1(A:3:SER)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 5 | ILE | 0 | 0.062 | 0.034 | 3.864 | 1.878 | 4.859 | -0.026 | -1.525 | -1.428 | -0.011 |
| 152 | A | 155 | GLU | -1 | -0.949 | -0.965 | 3.737 | -61.158 | -60.284 | 0.009 | -0.390 | -0.493 | -0.003 |
| 4 | A | 6 | PHE | 0 | 0.051 | 0.047 | 6.276 | 2.612 | 2.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 7 | ASP | -1 | -0.808 | -0.897 | 8.168 | -33.930 | -33.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 8 | LEU | 0 | -0.026 | -0.031 | 9.271 | 1.126 | 1.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | VAL | 0 | 0.028 | 0.028 | 12.676 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | VAL | 0 | -0.017 | -0.007 | 14.950 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | ILE | 0 | -0.022 | -0.007 | 18.706 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | GLY | 0 | 0.002 | -0.001 | 21.293 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | ALA | 0 | 0.037 | 0.010 | 24.075 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | GLY | 0 | 0.030 | 0.005 | 25.387 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | SER | 0 | -0.053 | -0.046 | 26.831 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | GLY | 0 | 0.038 | 0.011 | 26.301 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | GLY | 0 | 0.009 | -0.001 | 22.826 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | LEU | 0 | -0.008 | -0.003 | 22.113 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | GLU | -1 | -0.858 | -0.912 | 23.192 | -12.117 | -12.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 20 | ALA | 0 | -0.017 | -0.015 | 19.937 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | ALA | 0 | 0.016 | 0.000 | 18.323 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | TRP | 0 | 0.065 | 0.036 | 18.739 | -0.682 | -0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | ASN | 0 | -0.027 | -0.015 | 20.657 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | ALA | 0 | -0.014 | -0.012 | 15.460 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | ALA | 0 | 0.025 | 0.023 | 16.043 | -0.717 | -0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | THR | 0 | -0.054 | -0.045 | 17.087 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | LEU | 0 | -0.054 | -0.019 | 19.903 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | TYR | 0 | -0.062 | -0.053 | 15.329 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | LYS | 1 | 0.914 | 0.963 | 14.178 | 15.484 | 15.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | LYS | 1 | 0.851 | 0.951 | 9.474 | 25.714 | 25.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | ARG | 1 | 0.837 | 0.911 | 9.079 | 27.084 | 27.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | VAL | 0 | -0.040 | -0.028 | 11.541 | -1.682 | -1.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | ALA | 0 | 0.029 | 0.034 | 14.224 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 34 | VAL | 0 | -0.027 | -0.019 | 15.711 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 35 | ILE | 0 | 0.001 | 0.009 | 17.817 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | ASP | -1 | -0.819 | -0.923 | 21.578 | -11.349 | -11.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | VAL | 0 | -0.005 | 0.004 | 25.417 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | GLN | 0 | -0.032 | -0.038 | 28.245 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | MET | 0 | 0.022 | 0.022 | 27.232 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | VAL | 0 | -0.001 | -0.005 | 30.290 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | HIS | 0 | 0.012 | 0.034 | 33.873 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | GLY | 0 | 0.034 | 0.034 | 36.264 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | PRO | 0 | -0.052 | -0.008 | 37.180 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | PRO | 0 | 0.025 | 0.021 | 35.178 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 45 | PHE | 0 | 0.025 | -0.022 | 31.705 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | PHE | 0 | -0.014 | 0.004 | 34.769 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | SER | 0 | -0.034 | -0.044 | 31.305 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | ALA | 0 | -0.021 | 0.006 | 30.723 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | LEU | 0 | 0.057 | 0.029 | 26.066 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | GLY | 0 | 0.059 | 0.028 | 28.565 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | GLY | 0 | -0.032 | -0.015 | 30.336 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | THR | 0 | -0.004 | -0.010 | 31.116 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | CYS | 0 | -0.114 | -0.020 | 33.961 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | VAL | 0 | 0.065 | 0.032 | 32.969 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | ASN | 0 | 0.021 | 0.004 | 32.531 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | VAL | 0 | -0.022 | -0.005 | 36.564 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | GLY | 0 | 0.053 | 0.013 | 38.513 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 59 | VAL | 0 | 0.063 | 0.048 | 37.565 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 60 | PRO | 0 | 0.037 | 0.032 | 39.809 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 61 | LYS | 1 | 0.858 | 0.912 | 42.649 | 7.659 | 7.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 62 | LYS | 1 | 0.936 | 0.978 | 43.641 | 7.253 | 7.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 63 | LEU | 0 | 0.030 | 0.036 | 43.376 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 64 | MET | 0 | 0.003 | 0.000 | 46.658 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 65 | VAL | 0 | -0.017 | -0.009 | 48.314 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 66 | THR | 0 | -0.062 | -0.048 | 48.472 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 67 | GLY | 0 | 0.006 | 0.003 | 50.898 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 68 | ALA | 0 | 0.016 | 0.000 | 52.723 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 69 | GLN | 0 | 0.018 | 0.002 | 54.039 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 70 | TYR | 0 | 0.003 | -0.006 | 53.640 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 71 | MET | 0 | 0.003 | 0.026 | 58.080 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 72 | GLU | -1 | -0.783 | -0.838 | 58.502 | -5.263 | -5.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 73 | HIS | 0 | 0.032 | 0.016 | 56.211 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 74 | LEU | 0 | 0.014 | 0.013 | 61.088 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 75 | ARG | 1 | 0.809 | 0.897 | 62.270 | 5.243 | 5.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 76 | GLU | -1 | -0.797 | -0.868 | 62.384 | -5.146 | -5.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 77 | SER | 0 | -0.008 | -0.024 | 65.031 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 78 | ALA | 0 | 0.065 | 0.042 | 66.701 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 79 | GLY | 0 | -0.045 | -0.015 | 69.396 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 80 | PHE | 0 | -0.107 | -0.066 | 66.126 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 81 | GLY | 0 | 0.020 | 0.022 | 70.320 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 82 | TRP | 0 | -0.030 | -0.005 | 67.009 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 83 | GLU | -1 | -0.859 | -0.928 | 70.195 | -4.527 | -4.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 84 | PHE | 0 | -0.007 | -0.013 | 66.049 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 85 | ASP | -1 | -0.782 | -0.870 | 71.363 | -4.439 | -4.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 86 | ARG | 1 | 0.788 | 0.883 | 67.884 | 4.645 | 4.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 87 | THR | 0 | -0.072 | -0.049 | 69.330 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 88 | THR | 0 | -0.054 | -0.034 | 68.583 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 89 | LEU | 0 | -0.034 | 0.001 | 62.743 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 90 | ARG | 1 | 0.853 | 0.907 | 59.382 | 5.387 | 5.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 91 | ALA | 0 | 0.043 | 0.029 | 58.026 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 92 | GLU | -1 | -0.862 | -0.928 | 56.399 | -5.575 | -5.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 93 | TRP | 0 | 0.000 | -0.026 | 50.207 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 94 | LYS | 1 | 0.896 | 0.942 | 52.225 | 5.716 | 5.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 95 | ASN | 0 | 0.010 | 0.015 | 51.575 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 96 | LEU | 0 | -0.036 | -0.010 | 49.566 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 97 | ILE | 0 | -0.019 | -0.011 | 46.487 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 98 | ALA | 0 | 0.062 | 0.040 | 46.295 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 99 | VAL | 0 | 0.025 | 0.005 | 46.028 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 100 | LYS | 1 | 0.766 | 0.885 | 42.457 | 7.331 | 7.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 101 | ASP | -1 | -0.809 | -0.908 | 42.060 | -7.656 | -7.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 102 | GLU | -1 | -0.941 | -0.966 | 41.084 | -7.337 | -7.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 103 | ALA | 0 | -0.010 | -0.005 | 40.788 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 104 | VAL | 0 | -0.030 | -0.016 | 37.084 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 105 | LEU | 0 | 0.005 | 0.012 | 36.287 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 106 | ASN | 0 | -0.002 | -0.013 | 36.072 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 107 | ILE | 0 | -0.007 | 0.010 | 33.598 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 108 | ASN | 0 | -0.028 | -0.028 | 32.165 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 109 | LYS | 1 | 0.973 | 0.980 | 31.156 | 8.156 | 8.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 110 | SER | 0 | 0.003 | 0.010 | 31.380 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 111 | TYR | 0 | 0.005 | -0.010 | 27.743 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 112 | ASP | -1 | -0.918 | -0.965 | 26.738 | -11.542 | -11.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 113 | GLU | -1 | -0.970 | -0.979 | 26.638 | -10.195 | -10.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 114 | MET | 0 | -0.009 | 0.003 | 23.562 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 115 | PHE | 0 | -0.038 | -0.029 | 20.263 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 116 | ARG | 1 | 0.792 | 0.894 | 22.331 | 10.495 | 10.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 117 | ASP | -1 | -0.826 | -0.893 | 23.948 | -11.231 | -11.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 118 | THR | 0 | -0.079 | -0.046 | 19.976 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 119 | GLU | -1 | -0.894 | -0.953 | 17.718 | -16.095 | -16.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 120 | GLY | 0 | -0.047 | -0.022 | 14.604 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 121 | LEU | 0 | -0.013 | -0.008 | 14.928 | -1.147 | -1.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 122 | GLU | -1 | -0.777 | -0.874 | 14.074 | -20.209 | -20.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 123 | PHE | 0 | -0.015 | -0.016 | 17.847 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 124 | PHE | 0 | 0.004 | -0.001 | 15.620 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 125 | LEU | 0 | -0.003 | 0.010 | 20.989 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 126 | GLY | 0 | 0.030 | -0.004 | 24.632 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 127 | TRP | 0 | -0.038 | -0.013 | 24.861 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 128 | GLY | 0 | 0.013 | 0.024 | 21.004 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 129 | SER | 0 | -0.053 | -0.028 | 20.354 | 0.662 | 0.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 130 | LEU | 0 | 0.021 | 0.001 | 16.928 | -0.836 | -0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 131 | GLU | -1 | -0.828 | -0.877 | 14.376 | -19.981 | -19.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 132 | SER | 0 | 0.037 | 0.002 | 11.689 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 133 | LYS | 1 | 0.871 | 0.921 | 12.435 | 22.203 | 22.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 134 | ASN | 0 | -0.027 | -0.009 | 7.297 | 2.764 | 2.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 135 | VAL | 0 | 0.017 | 0.020 | 9.986 | -2.820 | -2.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 136 | VAL | 0 | -0.004 | 0.000 | 12.352 | 2.032 | 2.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 137 | ASN | 0 | -0.007 | -0.010 | 15.639 | -1.092 | -1.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 138 | VAL | 0 | 0.024 | 0.013 | 18.014 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 139 | ARG | 1 | 0.905 | 0.956 | 20.625 | 13.769 | 13.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 140 | GLU | -1 | -0.922 | -0.967 | 23.828 | -11.226 | -11.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 141 | SER | 0 | -0.059 | -0.047 | 27.228 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 142 | ALA | 0 | 0.006 | -0.005 | 27.177 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 143 | ASP | -1 | -0.850 | -0.911 | 28.412 | -10.663 | -10.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 144 | PRO | 0 | -0.020 | -0.019 | 25.255 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 145 | ALA | 0 | -0.027 | -0.008 | 25.147 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 146 | SER | 0 | -0.047 | -0.016 | 27.413 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 147 | ALA | 0 | 0.049 | 0.028 | 25.216 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 148 | VAL | 0 | -0.043 | -0.028 | 18.364 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 149 | LYS | 1 | 0.838 | 0.912 | 21.472 | 12.680 | 12.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 150 | GLU | -1 | -0.875 | -0.941 | 16.716 | -18.407 | -18.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 151 | ARG | 1 | 0.794 | 0.890 | 10.260 | 25.761 | 25.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 152 | LEU | 0 | -0.006 | 0.005 | 12.697 | -1.807 | -1.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 153 | GLU | -1 | -0.874 | -0.949 | 7.646 | -37.928 | -37.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 154 | THR | 0 | -0.034 | -0.040 | 8.399 | -1.030 | -1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 156 | HIS | 0 | 0.019 | 0.017 | 7.737 | 4.437 | 4.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 157 | ILE | 0 | -0.007 | 0.014 | 11.605 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 158 | LEU | 0 | -0.001 | -0.003 | 14.948 | 0.805 | 0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 159 | LEU | 0 | -0.020 | -0.014 | 18.434 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 160 | ALA | 0 | 0.041 | 0.011 | 21.678 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 161 | SER | 0 | -0.010 | -0.006 | 24.430 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 162 | GLY | 0 | 0.010 | 0.009 | 26.618 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 163 | SER | 0 | -0.018 | -0.043 | 29.688 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 164 | TRP | 0 | -0.001 | -0.014 | 33.023 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 165 | PRO | 0 | -0.009 | -0.006 | 35.604 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 166 | HIS | 0 | -0.021 | -0.006 | 39.269 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 167 | MET | 0 | 0.037 | 0.022 | 40.824 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 168 | PRO | 0 | -0.033 | -0.011 | 43.487 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 169 | ASN | 0 | 0.021 | 0.002 | 44.800 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 170 | ILE | 0 | -0.017 | -0.002 | 46.699 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 171 | PRO | 0 | 0.015 | 0.001 | 49.994 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 172 | GLY | 0 | 0.091 | 0.036 | 51.534 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 173 | ILE | 0 | -0.034 | -0.022 | 46.097 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 174 | GLU | -1 | -0.837 | -0.925 | 47.559 | -6.561 | -6.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 175 | HIS | 0 | -0.055 | -0.022 | 48.544 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 176 | CYS | 0 | -0.112 | -0.042 | 48.720 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 177 | ILE | 0 | 0.003 | 0.017 | 46.400 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 178 | SER | 0 | -0.012 | -0.040 | 42.240 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 179 | SER | 0 | 0.016 | -0.020 | 41.340 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 180 | ASN | 0 | -0.073 | -0.024 | 37.596 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 181 | GLU | -1 | -0.708 | -0.849 | 41.458 | -7.678 | -7.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 182 | ALA | 0 | -0.015 | 0.004 | 44.348 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 183 | PHE | 0 | -0.040 | -0.025 | 41.691 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 184 | TYR | 0 | -0.028 | -0.052 | 39.940 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 185 | LEU | 0 | 0.000 | 0.025 | 45.977 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 186 | PRO | 0 | 0.051 | 0.024 | 49.580 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 187 | GLU | -1 | -0.906 | -0.961 | 51.582 | -5.656 | -5.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 188 | PRO | 0 | -0.013 | 0.018 | 54.065 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 189 | PRO | 0 | 0.013 | -0.009 | 53.892 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 190 | ARG | 1 | 0.880 | 0.953 | 56.843 | 5.064 | 5.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 191 | ARG | 1 | 0.834 | 0.902 | 59.992 | 5.313 | 5.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 192 | VAL | 0 | 0.005 | -0.003 | 53.411 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 193 | LEU | 0 | 0.007 | 0.014 | 54.741 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 194 | THR | 0 | 0.012 | 0.002 | 51.200 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 195 | VAL | 0 | 0.024 | -0.002 | 50.092 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 196 | GLY | 0 | 0.034 | 0.005 | 48.801 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 197 | GLY | 0 | 0.011 | 0.010 | 49.860 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 198 | GLY | 0 | 0.011 | 0.007 | 46.374 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 199 | PHE | 0 | 0.054 | 0.002 | 40.570 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 200 | ILE | 0 | 0.033 | 0.025 | 40.983 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 201 | SER | 0 | 0.017 | 0.000 | 45.594 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 202 | VAL | 0 | 0.012 | 0.006 | 48.852 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 203 | GLU | -1 | -0.788 | -0.873 | 45.293 | -7.131 | -7.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 204 | PHE | 0 | 0.015 | -0.001 | 44.606 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 205 | ALA | 0 | -0.009 | 0.007 | 49.884 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 206 | GLY | 0 | 0.012 | 0.000 | 52.732 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 207 | ILE | 0 | -0.025 | -0.016 | 47.996 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 208 | PHE | 0 | 0.016 | -0.017 | 50.211 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 209 | ASN | 0 | -0.025 | -0.014 | 54.798 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 210 | ALA | 0 | 0.002 | 0.004 | 56.218 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 211 | TYR | 0 | -0.006 | -0.016 | 53.989 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 212 | LYS | 1 | 0.863 | 0.957 | 57.499 | 5.302 | 5.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 213 | PRO | 0 | -0.038 | -0.028 | 59.121 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 214 | LYS | 1 | 0.977 | 0.974 | 62.256 | 5.001 | 5.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 215 | ASP | -1 | -0.858 | -0.905 | 66.012 | -4.748 | -4.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 216 | GLY | 0 | -0.004 | 0.001 | 62.559 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 217 | GLN | 0 | -0.103 | -0.070 | 61.471 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 218 | VAL | 0 | 0.033 | 0.023 | 55.903 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 219 | THR | 0 | -0.013 | 0.000 | 57.627 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 220 | LEU | 0 | -0.007 | 0.024 | 52.189 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 221 | CYS | 0 | -0.015 | 0.012 | 54.431 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 222 | TYR | 0 | -0.009 | -0.020 | 50.273 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 223 | ARG | 1 | 1.017 | 1.013 | 47.820 | 6.645 | 6.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 224 | GLY | 0 | -0.022 | -0.003 | 54.137 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 225 | GLU | -1 | -0.827 | -0.927 | 54.998 | -5.388 | -5.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 226 | MET | 0 | 0.004 | 0.033 | 55.690 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 227 | ILE | 0 | 0.027 | 0.026 | 52.869 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 228 | LEU | 0 | 0.017 | 0.020 | 48.561 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 229 | ARG | 1 | 0.974 | 0.987 | 44.694 | 6.948 | 6.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 230 | GLY | 0 | -0.023 | -0.015 | 46.866 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 231 | PHE | 0 | 0.001 | 0.004 | 45.495 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 232 | ASP | -1 | -0.793 | -0.912 | 49.642 | -5.860 | -5.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 233 | HIS | 0 | -0.021 | -0.030 | 52.713 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 234 | THR | 0 | 0.080 | 0.049 | 55.874 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 235 | LEU | 0 | -0.005 | -0.003 | 52.458 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 236 | ARG | 1 | 0.819 | 0.911 | 52.148 | 6.071 | 6.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 237 | GLU | -1 | -0.835 | -0.897 | 55.608 | -5.312 | -5.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 238 | GLU | -1 | -0.803 | -0.884 | 59.057 | -5.118 | -5.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 239 | LEU | 0 | 0.009 | 0.003 | 53.313 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 240 | THR | 0 | -0.021 | -0.029 | 57.438 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 241 | LYS | 1 | 0.862 | 0.922 | 58.977 | 5.096 | 5.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 242 | GLN | 0 | -0.053 | -0.053 | 59.648 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 243 | LEU | 0 | -0.008 | -0.002 | 54.967 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 244 | THR | 0 | -0.030 | -0.021 | 59.408 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 245 | ALA | 0 | -0.045 | -0.021 | 62.565 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 246 | ASN | 0 | -0.051 | -0.026 | 59.600 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 247 | GLY | 0 | 0.038 | 0.030 | 62.303 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 248 | ILE | 0 | -0.040 | -0.006 | 56.479 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 249 | GLN | 0 | -0.008 | -0.007 | 60.451 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 250 | ILE | 0 | -0.011 | -0.014 | 57.327 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 251 | LEU | 0 | -0.006 | -0.002 | 58.766 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 252 | THR | 0 | -0.014 | -0.041 | 57.763 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 253 | LYS | 1 | 0.871 | 0.934 | 57.792 | 5.442 | 5.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 254 | GLU | -1 | -0.772 | -0.841 | 57.946 | -5.227 | -5.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 255 | ASN | 0 | -0.008 | -0.029 | 53.296 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 256 | PRO | 0 | -0.048 | -0.022 | 53.380 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 257 | ALA | 0 | 0.040 | 0.036 | 54.130 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 258 | LYS | 1 | 0.802 | 0.883 | 54.790 | 5.350 | 5.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 259 | VAL | 0 | -0.066 | -0.029 | 53.530 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 260 | GLU | -1 | -0.814 | -0.903 | 55.565 | -5.447 | -5.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 261 | LEU | 0 | -0.039 | -0.010 | 55.339 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 262 | ASN | 0 | -0.039 | -0.028 | 58.225 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 263 | ALA | 0 | 0.005 | -0.011 | 60.940 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 264 | ASP | -1 | -0.842 | -0.898 | 62.945 | -5.237 | -5.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 265 | GLY | 0 | 0.027 | 0.027 | 58.759 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 266 | SER | 0 | -0.094 | -0.052 | 57.910 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 267 | LYS | 1 | 0.841 | 0.900 | 54.577 | 5.897 | 5.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 268 | SER | 0 | -0.006 | -0.030 | 58.064 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 269 | VAL | 0 | -0.022 | -0.010 | 56.165 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 270 | THR | 0 | -0.016 | -0.007 | 58.566 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 271 | PHE | 0 | 0.013 | -0.011 | 57.065 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 272 | GLU | -1 | -0.883 | -0.963 | 56.480 | -5.651 | -5.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 273 | SER | 0 | -0.088 | -0.056 | 59.832 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 274 | GLY | 0 | -0.005 | 0.002 | 62.722 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 275 | LYS | 1 | 0.848 | 0.933 | 63.114 | 5.173 | 5.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 276 | LYS | 1 | 0.953 | 0.970 | 62.673 | 5.004 | 5.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 277 | MET | 0 | -0.053 | -0.021 | 61.556 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 278 | ASP | -1 | -0.793 | -0.849 | 61.230 | -5.235 | -5.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 279 | PHE | 0 | -0.018 | -0.035 | 57.567 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 280 | ASP | -1 | -0.756 | -0.842 | 58.089 | -5.422 | -5.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 281 | LEU | 0 | -0.022 | -0.006 | 50.734 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 282 | VAL | 0 | 0.061 | 0.024 | 51.615 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 283 | MET | 0 | -0.023 | 0.002 | 47.303 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 284 | MET | 0 | -0.011 | -0.001 | 45.983 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 285 | ALA | 0 | -0.004 | -0.013 | 44.854 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 286 | ILE | 0 | -0.043 | -0.018 | 43.929 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 287 | GLY | 0 | -0.026 | -0.013 | 42.217 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 288 | ARG | 1 | 0.866 | 0.930 | 35.257 | 8.845 | 8.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 289 | SER | 0 | 0.035 | 0.018 | 35.681 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 290 | PRO | 0 | -0.009 | 0.008 | 30.493 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 291 | ARG | 1 | 0.926 | 0.978 | 29.379 | 10.697 | 10.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 292 | THR | 0 | 0.038 | 0.012 | 27.154 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 293 | LYS | 1 | 0.893 | 0.941 | 26.998 | 9.824 | 9.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 294 | ASP | -1 | -0.826 | -0.919 | 27.261 | -10.991 | -10.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 295 | LEU | 0 | 0.010 | 0.013 | 22.804 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 296 | GLN | 0 | -0.008 | 0.011 | 21.686 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 297 | LEU | 0 | 0.039 | 0.018 | 21.539 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 298 | GLN | 0 | 0.022 | 0.003 | 21.654 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 299 | ASN | 0 | -0.045 | -0.032 | 18.712 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 300 | ALA | 0 | -0.027 | -0.013 | 17.181 | -1.180 | -1.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 301 | GLY | 0 | 0.012 | 0.020 | 18.291 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 302 | VAL | 0 | -0.036 | -0.009 | 19.709 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 303 | MET | 0 | -0.004 | 0.003 | 22.311 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 304 | ILE | 0 | 0.018 | 0.010 | 25.945 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 305 | LYS | 1 | 0.932 | 0.968 | 28.837 | 10.189 | 10.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 306 | ASN | 0 | -0.043 | -0.038 | 31.981 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 307 | GLY | 0 | 0.033 | 0.026 | 33.576 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 308 | GLY | 0 | 0.026 | 0.016 | 30.449 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 309 | VAL | 0 | 0.006 | -0.004 | 23.577 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 310 | GLN | 0 | -0.050 | -0.045 | 26.031 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 311 | VAL | 0 | -0.004 | -0.005 | 23.532 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 312 | ASP | -1 | -0.788 | -0.873 | 23.922 | -12.619 | -12.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 313 | GLU | -1 | -0.832 | -0.923 | 26.580 | -10.238 | -10.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 314 | TYR | 0 | -0.036 | -0.022 | 23.149 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 315 | SER | 0 | -0.005 | 0.013 | 22.734 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 316 | ARG | 1 | 0.951 | 0.968 | 19.664 | 13.534 | 13.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 317 | THR | 0 | -0.002 | -0.003 | 19.402 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 318 | ASN | 0 | -0.036 | -0.027 | 21.205 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 319 | VAL | 0 | -0.021 | 0.000 | 16.204 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 320 | SER | 0 | 0.030 | 0.004 | 14.515 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 321 | ASN | 0 | -0.003 | -0.007 | 9.694 | 1.023 | 1.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 322 | ILE | 0 | 0.010 | 0.030 | 13.689 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 323 | TYR | 0 | 0.020 | 0.005 | 14.000 | 1.541 | 1.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 324 | ALA | 0 | -0.011 | -0.006 | 19.472 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 325 | ILE | 0 | -0.010 | -0.001 | 22.785 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 326 | GLY | 0 | 0.051 | 0.016 | 25.456 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 327 | ASP | -1 | -0.834 | -0.898 | 29.016 | -9.851 | -9.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 328 | VAL | 0 | -0.022 | 0.008 | 25.530 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 329 | THR | 0 | 0.002 | -0.003 | 26.230 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 330 | ASN | 0 | -0.086 | -0.059 | 28.810 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 331 | ARG | 1 | 0.838 | 0.936 | 26.453 | 11.763 | 11.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 332 | VAL | 0 | 0.011 | -0.008 | 33.193 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 333 | MET | 0 | -0.055 | -0.005 | 33.806 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 334 | LEU | 0 | 0.004 | -0.002 | 34.336 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 335 | THR | 0 | 0.041 | -0.017 | 32.546 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 336 | PRO | 0 | 0.042 | 0.009 | 31.984 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 337 | VAL | 0 | -0.006 | 0.013 | 31.570 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 338 | ALA | 0 | 0.011 | 0.002 | 28.912 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 339 | ILE | 0 | 0.051 | 0.029 | 27.458 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 340 | ASN | 0 | 0.011 | 0.015 | 27.273 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 341 | GLU | -1 | -0.757 | -0.889 | 26.542 | -11.336 | -11.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 342 | ALA | 0 | -0.015 | 0.004 | 23.497 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 343 | ALA | 0 | 0.045 | 0.018 | 22.473 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 344 | ALA | 0 | -0.065 | -0.021 | 23.110 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 345 | LEU | 0 | 0.006 | 0.014 | 18.498 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 346 | VAL | 0 | 0.008 | 0.001 | 17.940 | -0.771 | -0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 347 | ASP | -1 | -0.793 | -0.880 | 18.535 | -13.756 | -13.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 348 | THR | 0 | -0.086 | -0.058 | 19.877 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 349 | VAL | 0 | -0.073 | -0.019 | 14.321 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 350 | PHE | 0 | -0.028 | -0.022 | 11.341 | -1.354 | -1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 351 | GLY | 0 | 0.046 | 0.040 | 15.489 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 352 | THR | 0 | -0.037 | -0.028 | 18.223 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 353 | THR | 0 | -0.036 | -0.014 | 20.161 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 354 | PRO | 0 | -0.023 | -0.009 | 21.722 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 355 | ARG | 1 | 0.834 | 0.919 | 23.497 | 12.339 | 12.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 356 | LYS | 1 | 0.844 | 0.919 | 25.237 | 9.897 | 9.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 357 | THR | 0 | -0.025 | -0.023 | 27.871 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 358 | ASP | -1 | -0.806 | -0.863 | 30.491 | -8.532 | -8.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 359 | HIS | 0 | -0.040 | -0.043 | 30.479 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 360 | THR | 0 | -0.105 | -0.069 | 35.599 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 361 | ARG | 1 | 0.846 | 0.894 | 39.065 | 7.812 | 7.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 362 | VAL | 0 | 0.040 | 0.035 | 36.968 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 363 | ALA | 0 | 0.005 | -0.001 | 40.043 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 364 | SER | 0 | -0.061 | -0.028 | 41.096 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 365 | ALA | 0 | 0.035 | 0.001 | 43.063 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 366 | VAL | 0 | -0.049 | -0.005 | 44.804 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 367 | PHE | 0 | -0.008 | -0.018 | 44.027 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 368 | SER | 0 | 0.004 | -0.022 | 48.665 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 369 | ILE | 0 | -0.013 | 0.011 | 51.900 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 370 | PRO | 0 | 0.034 | 0.004 | 55.273 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 371 | PRO | 0 | -0.003 | 0.031 | 50.619 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 372 | ILE | 0 | 0.017 | -0.002 | 49.180 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 373 | GLY | 0 | 0.013 | 0.013 | 47.928 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 374 | THR | 0 | -0.043 | -0.021 | 45.743 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 375 | CYS | 0 | 0.030 | 0.031 | 43.487 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 376 | GLY | 0 | 0.052 | 0.034 | 44.236 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 377 | LEU | 0 | -0.036 | -0.026 | 44.558 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 378 | ILE | 0 | 0.018 | 0.024 | 47.491 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 379 | GLU | -1 | -0.677 | -0.806 | 50.444 | -5.703 | -5.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 380 | GLU | -1 | -0.803 | -0.896 | 52.042 | -6.076 | -6.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 381 | VAL | 0 | -0.089 | -0.046 | 46.665 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 382 | ALA | 0 | 0.011 | 0.012 | 49.744 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 383 | SER | 0 | 0.002 | -0.012 | 50.813 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 384 | LYS | 1 | 0.896 | 0.938 | 50.611 | 6.309 | 6.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 385 | ARG | 1 | 0.887 | 0.949 | 42.793 | 7.119 | 7.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 386 | TYR | 0 | -0.006 | -0.003 | 46.789 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 387 | GLU | -1 | -0.868 | -0.921 | 52.371 | -5.558 | -5.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 388 | VAL | 0 | 0.045 | 0.011 | 55.795 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 389 | VAL | 0 | -0.040 | -0.007 | 53.762 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 390 | ALA | 0 | 0.015 | 0.018 | 56.454 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 391 | VAL | 0 | -0.018 | -0.007 | 56.575 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 392 | TYR | 0 | 0.026 | 0.016 | 57.786 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 393 | LEU | 0 | -0.007 | -0.018 | 58.407 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 394 | SER | 0 | -0.011 | -0.027 | 60.330 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 395 | SER | 0 | -0.005 | -0.019 | 60.813 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 396 | PHE | 0 | 0.017 | 0.017 | 60.376 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 397 | THR | 0 | 0.029 | 0.025 | 63.560 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 398 | PRO | 0 | 0.020 | 0.006 | 61.429 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 399 | LEU | 0 | 0.024 | 0.005 | 64.371 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 400 | MET | 0 | 0.063 | 0.028 | 60.580 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 401 | HIS | 1 | 0.837 | 0.891 | 60.589 | 5.252 | 5.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 402 | LYS | 1 | 0.928 | 0.984 | 66.143 | 4.716 | 4.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 403 | VAL | 0 | 0.004 | 0.005 | 68.808 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 404 | SER | 0 | 0.015 | 0.025 | 65.922 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 405 | GLY | 0 | 0.051 | 0.030 | 67.888 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 406 | SER | 0 | -0.062 | -0.061 | 64.348 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 407 | LYS | 1 | 0.908 | 0.939 | 65.567 | 4.440 | 4.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 408 | TYR | 0 | 0.037 | 0.011 | 62.346 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 409 | LYS | 1 | 0.768 | 0.860 | 59.913 | 5.312 | 5.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 410 | THR | 0 | -0.033 | -0.012 | 62.849 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 411 | PHE | 0 | 0.002 | 0.005 | 55.297 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 412 | VAL | 0 | -0.014 | -0.014 | 57.518 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 413 | ALA | 0 | 0.006 | -0.002 | 56.327 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 414 | LYS | 1 | 0.827 | 0.894 | 55.470 | 5.814 | 5.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 415 | ILE | 0 | 0.009 | 0.010 | 53.302 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 416 | ILE | 0 | -0.020 | 0.000 | 50.978 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 417 | THR | 0 | 0.028 | 0.000 | 52.418 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 418 | ASN | 0 | 0.014 | 0.006 | 51.713 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 419 | HIS | 0 | 0.017 | -0.009 | 53.711 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 420 | SER | 0 | -0.013 | -0.013 | 54.831 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 421 | ASP | -1 | -0.821 | -0.899 | 51.511 | -6.228 | -6.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 422 | GLY | 0 | 0.027 | 0.032 | 54.447 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 423 | THR | 0 | -0.043 | -0.026 | 48.412 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 424 | VAL | 0 | 0.006 | 0.000 | 49.997 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 425 | LEU | 0 | -0.039 | -0.023 | 48.115 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 426 | GLY | 0 | -0.015 | -0.013 | 47.482 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 427 | VAL | 0 | -0.018 | 0.011 | 48.983 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 428 | HIS | 1 | 0.770 | 0.868 | 48.680 | 6.306 | 6.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 429 | LEU | 0 | 0.049 | 0.030 | 50.910 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 430 | LEU | 0 | 0.000 | 0.000 | 52.572 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 431 | GLY | 0 | 0.073 | 0.033 | 54.818 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 432 | ASP | -1 | -0.843 | -0.920 | 54.469 | -5.712 | -5.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 433 | ASN | 0 | -0.008 | -0.020 | 51.994 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 434 | ALA | 0 | 0.033 | 0.034 | 51.322 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 435 | PRO | 0 | -0.039 | -0.040 | 46.672 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 436 | GLU | -1 | -0.925 | -0.948 | 46.427 | -7.058 | -7.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 437 | ILE | 0 | -0.027 | -0.015 | 47.821 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 438 | ILE | 0 | -0.046 | -0.017 | 45.602 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 439 | GLN | 0 | 0.024 | 0.018 | 40.601 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 440 | GLY | 0 | 0.049 | 0.019 | 44.378 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 441 | ILE | 0 | 0.021 | 0.011 | 46.706 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 442 | GLY | 0 | 0.058 | 0.017 | 43.435 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 443 | ILE | 0 | -0.029 | -0.008 | 41.645 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 444 | CYS | 0 | -0.007 | -0.006 | 43.407 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 445 | LEU | 0 | -0.002 | -0.006 | 44.595 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 446 | LYS | 1 | 0.900 | 0.938 | 37.049 | 8.197 | 8.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 447 | LEU | 0 | -0.038 | -0.009 | 41.568 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 448 | ASN | 0 | -0.082 | -0.034 | 42.786 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 449 | ALA | 0 | 0.027 | 0.027 | 46.303 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 450 | LYS | 1 | 0.876 | 0.921 | 49.449 | 6.191 | 6.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 451 | ILE | 0 | -0.008 | -0.010 | 52.864 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 452 | SER | 0 | 0.013 | 0.009 | 55.818 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 453 | ASP | -1 | -0.848 | -0.921 | 52.413 | -5.993 | -5.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 454 | PHE | 0 | -0.034 | -0.012 | 50.458 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 455 | TYR | 0 | 0.026 | 0.012 | 55.385 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 456 | ASN | 0 | -0.020 | -0.005 | 58.049 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 457 | THR | 0 | -0.040 | -0.011 | 54.706 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 458 | ILE | 0 | -0.020 | -0.012 | 57.455 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 459 | GLY | 0 | 0.016 | 0.006 | 58.296 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 460 | VAL | 0 | 0.001 | 0.000 | 55.800 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 461 | HIS | 0 | -0.048 | -0.010 | 59.077 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 462 | PRO | 0 | -0.032 | -0.013 | 62.360 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 463 | THR | 0 | -0.070 | -0.065 | 57.518 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 464 | SER | 0 | 0.013 | -0.005 | 57.238 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 465 | ALA | 0 | 0.000 | -0.002 | 54.548 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 466 | GLU | -1 | -0.766 | -0.871 | 56.306 | -5.211 | -5.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 467 | GLU | -1 | -0.813 | -0.866 | 59.051 | -5.117 | -5.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 468 | LEU | 0 | -0.044 | -0.041 | 53.052 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 469 | CYS | 0 | -0.037 | -0.004 | 56.756 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 470 | SER | 0 | -0.035 | -0.026 | 58.679 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 471 | MET | 0 | -0.055 | -0.018 | 57.696 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 472 | ARG | 1 | 0.914 | 0.949 | 60.525 | 5.041 | 5.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 473 | THR | 0 | -0.047 | -0.022 | 63.038 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 474 | PRO | 0 | -0.036 | -0.007 | 61.198 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 475 | SER | 0 | 0.008 | 0.002 | 62.341 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 476 | TYR | 0 | -0.065 | -0.056 | 59.134 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 477 | TYR | 0 | 0.005 | -0.002 | 60.580 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 478 | TYR | 0 | -0.067 | -0.053 | 57.550 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 479 | VAL | 0 | 0.023 | 0.007 | 58.949 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 480 | LYS | 1 | 0.867 | 0.933 | 56.338 | 5.675 | 5.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 481 | GLY | 0 | 0.013 | 0.013 | 56.957 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 482 | GLU | -1 | -0.951 | -0.964 | 57.670 | -5.074 | -5.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 483 | LYS | 1 | 0.832 | 0.910 | 61.426 | 4.989 | 4.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 484 | MET | 0 | -0.001 | -0.006 | 62.690 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 485 | GLU | -1 | -0.870 | -0.943 | 64.721 | -4.854 | -4.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 486 | LYS | 1 | 0.901 | 0.947 | 67.365 | 4.763 | 4.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 487 | PRO | -1 | -0.892 | -0.929 | 69.489 | -4.399 | -4.399 | 0.000 | 0.000 | 0.000 | 0.000 |