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: 9L7Z2
Calculation Name: 3HDL-A-Xray547
Preferred Name:
Target Type:
Ligand Name: protoporphyrin ix containing fe | 2-(n-morpholino)-ethanesulfonic acid | 2-acetamido-2-deoxy-beta-d-glucopyranose | alpha-d-mannopyranose | alpha-l-fucopyranose | beta-d-xylofuranose | sulfate ion | calcium ion | 1,2-ethanediol | hydrogen peroxide
Ligand 3-letter code: HEM | MES | NAG | MAN | FUC | XYZ | SO4 | CA | EDO | PEO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3HDL
Chain ID: A
UniProt ID: D1MPT2
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 | 300 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4084026.44441 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3970266.761494 |
| FMO2-HF: Total energy | -113759.682916 |
| FMO2-MP2: Total energy | -114085.526088 |
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:ASP)
Summations of interaction energy for
fragment #1(A:1:ASP)
| 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. |
| -3.261 | -0.935 | 0.07 | -0.953 | -1.444 | 0 |
Interaction energy analysis for fragmet #1(A:1:ASP)
| 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 | GLN | 0 | -0.020 | -0.015 | 3.183 | 2.895 | 4.844 | 0.050 | -0.854 | -1.146 | 0.000 |
| 281 | A | 284 | GLN | 0 | -0.082 | -0.067 | 4.359 | -1.361 | -1.283 | -0.001 | -0.013 | -0.065 | 0.000 |
| 286 | A | 289 | THR | 0 | -0.012 | -0.022 | 3.309 | -3.445 | -3.146 | 0.021 | -0.086 | -0.233 | 0.000 |
| 4 | A | 4 | ILE | 0 | 0.001 | 0.006 | 6.130 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | GLY | 0 | 0.059 | 0.037 | 9.670 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | PHE | 0 | -0.036 | 0.005 | 6.845 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | TYR | 0 | -0.013 | -0.039 | 10.191 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | ASN | 0 | -0.001 | -0.007 | 13.416 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | THR | 0 | -0.044 | -0.017 | 14.769 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | SER | 0 | 0.002 | 0.001 | 14.008 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | CYS | 0 | -0.073 | -0.038 | 16.688 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | PRO | 0 | 0.024 | 0.016 | 18.021 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | THR | 0 | 0.020 | 0.017 | 19.165 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | ALA | 0 | 0.061 | 0.039 | 16.971 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLU | -1 | -0.826 | -0.911 | 14.510 | -1.737 | -1.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | SER | 0 | -0.082 | -0.047 | 18.657 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | LEU | 0 | 0.023 | 0.013 | 22.108 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | VAL | 0 | -0.010 | 0.005 | 18.701 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | GLN | 0 | 0.011 | 0.010 | 21.519 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | GLN | 0 | -0.004 | -0.010 | 23.039 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ALA | 0 | 0.010 | 0.017 | 24.922 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | VAL | 0 | -0.006 | -0.013 | 22.392 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ALA | 0 | -0.001 | -0.003 | 25.765 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ALA | 0 | -0.004 | -0.001 | 28.215 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ALA | 0 | -0.010 | -0.004 | 28.303 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | PHE | 0 | -0.024 | -0.022 | 28.324 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ALA | 0 | -0.019 | -0.012 | 30.365 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | ASN | 0 | -0.045 | -0.006 | 33.398 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ASN | 0 | -0.035 | -0.032 | 33.015 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | SER | 0 | 0.092 | 0.054 | 31.125 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | GLY | 0 | 0.000 | -0.009 | 29.954 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ILE | 0 | -0.034 | -0.026 | 26.529 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ALA | 0 | 0.056 | 0.037 | 25.274 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | PRO | 0 | -0.016 | -0.008 | 24.438 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | GLY | 0 | -0.042 | -0.013 | 25.142 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | LEU | 0 | 0.039 | 0.009 | 21.831 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ILE | 0 | -0.007 | 0.001 | 20.184 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ARG | 1 | 0.834 | 0.913 | 20.233 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | MET | 0 | -0.026 | -0.006 | 20.830 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | HIS | 0 | 0.033 | 0.009 | 12.841 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | PHE | 0 | -0.009 | -0.016 | 16.615 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | HIS | 0 | -0.052 | -0.055 | 18.252 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | ASP | -1 | -0.804 | -0.908 | 14.930 | -0.813 | -0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | CYS | 0 | -0.134 | -0.016 | 10.514 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | PHE | 0 | 0.010 | -0.002 | 14.618 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | VAL | 0 | -0.045 | -0.029 | 17.317 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ARG | 1 | 0.820 | 0.877 | 15.442 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLY | 0 | 0.061 | 0.054 | 11.826 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | ASP | -1 | -0.776 | -0.908 | 10.985 | -1.498 | -1.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | ALA | 0 | 0.048 | 0.006 | 13.119 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | SER | 0 | 0.005 | 0.002 | 16.496 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | VAL | 0 | -0.018 | -0.002 | 18.647 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | LEU | 0 | -0.051 | -0.037 | 19.162 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | LEU | 0 | -0.030 | 0.005 | 20.449 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | ASP | -1 | -0.828 | -0.901 | 23.501 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | SER | 0 | -0.067 | -0.061 | 27.347 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | THR | 0 | -0.020 | -0.010 | 28.823 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ALA | 0 | -0.020 | -0.021 | 31.431 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | ASN | 0 | -0.014 | -0.004 | 31.533 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | ASN | 0 | -0.033 | -0.024 | 25.862 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | THR | 0 | -0.002 | 0.011 | 29.335 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | ALA | 0 | 0.063 | 0.032 | 25.175 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | GLU | -1 | -0.822 | -0.922 | 20.499 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | LYS | 1 | 0.851 | 0.934 | 24.951 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | ASP | -1 | -0.816 | -0.889 | 27.010 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | ALA | 0 | -0.028 | -0.004 | 27.085 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | ILE | 0 | -0.054 | -0.034 | 29.069 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | PRO | 0 | -0.009 | -0.006 | 26.784 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | ASN | 0 | -0.007 | -0.010 | 24.099 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | ASN | 0 | 0.001 | 0.026 | 28.158 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | PRO | 0 | -0.024 | -0.032 | 31.362 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | SER | 0 | -0.018 | 0.003 | 30.223 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | LEU | 0 | -0.011 | 0.014 | 24.393 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ARG | 1 | 0.929 | 0.963 | 27.604 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | GLY | 0 | 0.076 | 0.017 | 25.749 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | PHE | 0 | 0.038 | 0.010 | 23.904 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | GLU | -1 | -0.881 | -0.926 | 25.688 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | VAL | 0 | -0.020 | -0.001 | 24.981 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | ILE | 0 | 0.008 | 0.003 | 19.966 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | THR | 0 | 0.008 | 0.008 | 23.033 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | ALA | 0 | 0.016 | 0.000 | 25.509 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | ALA | 0 | -0.013 | -0.009 | 22.148 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | LYS | 1 | 0.802 | 0.891 | 18.575 | 1.554 | 1.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | SER | 0 | -0.026 | -0.005 | 22.688 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | ALA | 0 | 0.007 | -0.004 | 25.383 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | VAL | 0 | -0.015 | -0.014 | 19.188 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | GLU | -1 | -0.795 | -0.887 | 20.499 | -1.604 | -1.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ALA | 0 | -0.033 | -0.015 | 23.396 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | ALA | 0 | -0.048 | -0.013 | 23.545 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | PRO | 0 | 0.052 | 0.025 | 20.715 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | GLN | 0 | -0.036 | -0.026 | 19.922 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | THR | 0 | -0.080 | -0.025 | 16.076 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | VAL | 0 | 0.007 | -0.012 | 14.922 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | SER | 0 | -0.010 | -0.002 | 11.615 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | CYS | 0 | -0.022 | -0.037 | 14.763 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | ALA | 0 | 0.023 | 0.016 | 12.145 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | ASP | -1 | -0.729 | -0.830 | 10.207 | -4.574 | -4.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | ILE | 0 | 0.003 | 0.005 | 12.961 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | LEU | 0 | -0.028 | -0.012 | 15.974 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | ALA | 0 | 0.012 | 0.010 | 12.465 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | PHE | 0 | -0.044 | -0.029 | 12.810 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | ALA | 0 | 0.080 | 0.034 | 16.308 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | ALA | 0 | -0.014 | 0.009 | 16.967 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | ARG | 1 | 0.744 | 0.865 | 15.796 | 1.226 | 1.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | ASP | -1 | -0.818 | -0.923 | 18.089 | -0.846 | -0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | SER | 0 | -0.048 | -0.032 | 21.156 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | ALA | 0 | -0.008 | -0.005 | 20.187 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | ASN | 0 | -0.009 | -0.010 | 21.703 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | LEU | 0 | -0.042 | -0.020 | 23.404 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | ALA | 0 | 0.006 | 0.004 | 25.732 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | GLY | 0 | 0.012 | 0.006 | 26.134 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | ASN | 0 | -0.071 | -0.012 | 25.802 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | ILE | 0 | -0.024 | 0.006 | 20.242 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | THR | 0 | -0.018 | -0.007 | 20.075 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | TYR | 0 | 0.044 | 0.000 | 13.825 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | GLN | 0 | 0.018 | 0.004 | 13.065 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | VAL | 0 | 0.048 | 0.017 | 11.105 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | PRO | 0 | -0.009 | 0.000 | 5.864 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | SER | 0 | -0.015 | -0.008 | 7.861 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | GLY | 0 | 0.009 | -0.011 | 6.731 | -2.449 | -2.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | ARG | 1 | 0.743 | 0.845 | 7.021 | 1.271 | 1.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | ARG | 1 | 0.800 | 0.910 | 8.477 | 4.034 | 4.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | ASP | -1 | -0.716 | -0.848 | 10.901 | -1.677 | -1.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 126 | GLY | 0 | 0.033 | 0.011 | 14.310 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 127 | THR | 0 | -0.047 | -0.029 | 15.704 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 128 | VAL | 0 | -0.015 | -0.005 | 18.811 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 129 | SER | 0 | 0.082 | 0.027 | 19.598 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 130 | LEU | 0 | -0.011 | 0.017 | 22.104 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 131 | ALA | 0 | 0.020 | 0.012 | 24.705 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 132 | SER | 0 | -0.020 | -0.025 | 26.642 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 133 | GLU | -1 | -0.801 | -0.859 | 21.030 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 134 | ALA | 0 | 0.074 | 0.028 | 23.176 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 135 | ASN | 0 | -0.025 | -0.031 | 24.071 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 136 | ALA | 0 | -0.046 | -0.013 | 25.166 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 137 | GLN | 0 | -0.024 | 0.001 | 19.954 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 138 | ILE | 0 | -0.017 | 0.014 | 21.499 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 139 | PRO | 0 | -0.019 | -0.004 | 22.472 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 140 | SER | 0 | 0.023 | 0.016 | 25.437 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 141 | PRO | 0 | 0.038 | 0.012 | 29.271 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 142 | LEU | 0 | -0.032 | -0.031 | 31.115 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 143 | PHE | 0 | -0.026 | 0.003 | 26.086 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 144 | ASN | 0 | 0.056 | 0.016 | 31.064 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 145 | ALA | 0 | 0.054 | 0.024 | 29.245 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 146 | THR | 0 | -0.001 | -0.010 | 27.670 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 147 | GLN | 0 | -0.026 | -0.011 | 26.889 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 148 | LEU | 0 | 0.011 | 0.008 | 25.371 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 149 | ILE | 0 | -0.003 | -0.006 | 23.211 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 150 | ASN | 0 | -0.001 | -0.008 | 21.950 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 151 | SER | 0 | -0.036 | -0.007 | 21.490 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 152 | PHE | 0 | 0.036 | 0.002 | 18.946 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 153 | ALA | 0 | 0.004 | 0.014 | 17.403 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 154 | ASN | 0 | -0.075 | -0.040 | 16.806 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 155 | LYS | 1 | 0.863 | 0.949 | 14.898 | -0.669 | -0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 156 | THR | 0 | -0.043 | -0.023 | 10.549 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 157 | LEU | 0 | -0.027 | -0.005 | 13.661 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 158 | THR | 0 | 0.001 | -0.036 | 15.987 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 159 | ALA | 0 | 0.033 | 0.002 | 18.662 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 160 | ASP | -1 | -0.817 | -0.893 | 21.290 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 161 | GLU | -1 | -0.748 | -0.831 | 14.949 | 1.814 | 1.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 162 | MET | 0 | -0.019 | 0.024 | 19.239 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 163 | VAL | 0 | 0.032 | 0.018 | 21.426 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 164 | THR | 0 | -0.040 | -0.012 | 19.956 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 165 | LEU | 0 | 0.028 | 0.004 | 16.372 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 166 | SER | 0 | -0.021 | -0.017 | 20.839 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 167 | GLY | 0 | 0.009 | 0.015 | 24.046 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 168 | ALA | 0 | 0.000 | -0.014 | 22.478 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 169 | HIS | 1 | 0.796 | 0.871 | 24.543 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 170 | SER | 0 | 0.022 | -0.001 | 27.796 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 171 | ILE | 0 | -0.050 | 0.006 | 25.221 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 172 | GLY | 0 | -0.001 | -0.002 | 29.165 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 173 | VAL | 0 | -0.040 | -0.018 | 31.076 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 174 | ALA | 0 | 0.031 | 0.022 | 31.719 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 175 | HIS | 0 | 0.040 | 0.000 | 33.704 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 176 | CYS | 0 | -0.014 | -0.002 | 36.468 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 177 | SER | 0 | -0.026 | -0.035 | 37.575 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 178 | SER | 0 | -0.073 | -0.026 | 33.528 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 179 | PHE | 0 | 0.049 | 0.016 | 35.286 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 180 | THR | 0 | 0.046 | 0.019 | 37.919 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 181 | ASN | 0 | 0.006 | -0.002 | 37.874 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 182 | ARG | 1 | 0.767 | 0.863 | 37.247 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 183 | LEU | 0 | -0.036 | 0.004 | 41.694 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 184 | TYR | 0 | -0.009 | -0.018 | 44.679 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 185 | ASN | 0 | -0.028 | -0.015 | 45.404 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 186 | PHE | 0 | 0.056 | 0.047 | 40.692 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 187 | ASN | 0 | -0.024 | -0.010 | 45.087 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 188 | SER | 0 | -0.026 | -0.044 | 46.990 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 189 | GLY | 0 | 0.011 | 0.007 | 49.262 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 190 | SER | 0 | 0.009 | 0.007 | 49.574 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 191 | GLY | 0 | 0.035 | 0.025 | 48.958 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 192 | ILE | 0 | -0.057 | -0.024 | 45.342 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 193 | ASP | -1 | -0.729 | -0.810 | 39.918 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 194 | PRO | 0 | -0.032 | -0.017 | 43.603 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 195 | THR | 0 | -0.051 | -0.055 | 39.790 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 196 | LEU | 0 | -0.029 | -0.004 | 39.812 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 197 | SER | 0 | 0.044 | 0.033 | 41.827 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 198 | PRO | 0 | 0.018 | -0.011 | 44.288 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 199 | SER | 0 | -0.032 | -0.012 | 46.796 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 200 | TYR | 0 | 0.066 | 0.028 | 38.036 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 201 | ALA | 0 | 0.056 | 0.013 | 44.489 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 202 | ALA | 0 | -0.013 | 0.000 | 45.359 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 203 | LEU | 0 | 0.001 | 0.000 | 45.661 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 204 | LEU | 0 | 0.010 | 0.014 | 40.600 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 205 | ARG | 1 | 0.796 | 0.875 | 44.375 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 206 | ASN | 0 | -0.039 | -0.022 | 47.213 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 207 | THR | 0 | -0.021 | 0.004 | 43.234 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 209 | PRO | 0 | 0.050 | 0.034 | 44.845 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 210 | ALA | 0 | 0.035 | 0.023 | 45.359 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 211 | ASN | 0 | -0.040 | -0.021 | 45.489 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 212 | SER | 0 | -0.037 | -0.023 | 41.538 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 213 | THR | 0 | 0.043 | 0.012 | 40.211 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 214 | ARG | 1 | 0.925 | 0.972 | 33.586 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 215 | PHE | 0 | 0.026 | 0.009 | 35.903 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 216 | THR | 0 | 0.002 | 0.019 | 38.841 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 217 | PRO | 0 | 0.000 | 0.004 | 39.465 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 218 | ILE | 0 | -0.010 | 0.000 | 40.545 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 219 | THR | 0 | -0.050 | -0.032 | 35.845 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 220 | VAL | 0 | 0.030 | 0.010 | 37.150 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 221 | SER | 0 | 0.006 | -0.003 | 34.934 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 222 | LEU | 0 | -0.057 | -0.019 | 29.308 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 223 | ASP | -1 | -0.772 | -0.884 | 32.446 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 224 | ILE | 0 | -0.064 | -0.034 | 34.237 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 225 | ILE | 0 | -0.079 | -0.037 | 36.014 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 226 | THR | 0 | -0.035 | -0.055 | 33.331 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 227 | PRO | 0 | 0.037 | 0.021 | 33.242 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 228 | SER | 0 | -0.075 | -0.043 | 32.282 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 229 | VAL | 0 | 0.009 | 0.008 | 30.267 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 230 | LEU | 0 | -0.029 | -0.005 | 22.713 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 231 | ASP | -1 | -0.787 | -0.868 | 26.712 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 232 | ASN | 0 | -0.003 | -0.026 | 27.883 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 233 | MET | 0 | -0.011 | 0.001 | 29.337 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 234 | TYR | 0 | 0.038 | -0.004 | 27.749 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 235 | TYR | 0 | -0.035 | -0.051 | 25.045 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 236 | THR | 0 | -0.008 | -0.013 | 31.673 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 237 | GLY | 0 | 0.046 | 0.020 | 34.847 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 238 | VAL | 0 | -0.044 | -0.028 | 31.452 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 239 | GLN | 0 | -0.028 | -0.021 | 34.542 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 240 | LEU | 0 | -0.026 | 0.006 | 36.864 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 241 | THR | 0 | -0.051 | -0.024 | 38.853 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 242 | LEU | 0 | -0.002 | -0.015 | 38.533 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 243 | GLY | 0 | 0.030 | 0.033 | 34.706 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 244 | LEU | 0 | 0.008 | 0.012 | 34.561 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 245 | LEU | 0 | -0.023 | -0.005 | 30.290 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 246 | THR | 0 | 0.020 | 0.007 | 34.172 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 247 | SER | 0 | 0.030 | 0.004 | 29.084 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 248 | ASP | -1 | -0.776 | -0.848 | 30.116 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 249 | GLN | 0 | 0.019 | 0.003 | 31.570 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 250 | ALA | 0 | 0.019 | 0.016 | 31.098 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 251 | LEU | 0 | -0.004 | 0.008 | 27.293 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 252 | VAL | 0 | -0.021 | -0.025 | 30.576 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 253 | THR | 0 | -0.100 | -0.050 | 33.112 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 254 | GLU | -1 | -0.799 | -0.903 | 30.011 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 255 | ALA | 0 | -0.001 | -0.002 | 31.973 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 256 | ASN | 0 | 0.014 | -0.011 | 27.197 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 257 | LEU | 0 | -0.006 | 0.021 | 26.332 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 258 | SER | 0 | 0.058 | 0.031 | 28.931 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 259 | ALA | 0 | -0.029 | -0.014 | 30.299 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 260 | ALA | 0 | 0.027 | 0.020 | 25.920 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 261 | VAL | 0 | -0.010 | 0.000 | 27.940 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 262 | LYS | 1 | 0.975 | 0.992 | 29.915 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 263 | ALA | 0 | -0.030 | -0.021 | 28.337 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 264 | ASN | 0 | -0.015 | -0.008 | 24.722 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 265 | ALA | 0 | 0.018 | 0.015 | 28.221 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 266 | MET | 0 | -0.083 | -0.039 | 31.766 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 267 | ASN | 0 | -0.032 | -0.013 | 28.766 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 268 | LEU | 0 | 0.085 | 0.054 | 27.697 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 269 | THR | 0 | 0.018 | 0.004 | 25.664 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 270 | ALA | 0 | -0.018 | -0.007 | 24.295 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 271 | TRP | 0 | -0.012 | 0.001 | 22.930 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 272 | ALA | 0 | 0.047 | 0.018 | 22.157 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 273 | SER | 0 | -0.039 | -0.019 | 19.219 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 274 | LYS | 1 | 0.841 | 0.899 | 18.274 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 275 | PHE | 0 | 0.006 | 0.001 | 17.826 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 276 | ALA | 0 | 0.028 | 0.019 | 16.807 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 277 | GLN | 0 | -0.017 | -0.008 | 13.794 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 278 | ALA | 0 | 0.025 | 0.012 | 12.958 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 279 | MET | 0 | -0.002 | 0.006 | 13.971 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 280 | VAL | 0 | -0.029 | -0.007 | 9.209 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 281 | LYS | 1 | 0.816 | 0.909 | 9.208 | -2.519 | -2.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 282 | MET | 0 | 0.011 | 0.013 | 9.951 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 283 | GLY | 0 | 0.074 | 0.015 | 10.907 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 285 | ILE | 0 | -0.007 | 0.009 | 7.648 | 1.199 | 1.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 286 | GLU | -1 | -0.885 | -0.948 | 9.607 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 287 | VAL | 0 | -0.031 | 0.011 | 4.999 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 288 | LEU | 0 | 0.018 | 0.023 | 6.674 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 290 | GLY | 0 | 0.003 | -0.006 | 6.085 | 1.061 | 1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 291 | THR | 0 | -0.025 | -0.027 | 6.983 | 0.919 | 0.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 292 | GLN | 0 | 0.035 | 0.034 | 7.773 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 293 | GLY | 0 | 0.052 | 0.038 | 10.802 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 294 | GLU | -1 | -0.847 | -0.924 | 13.586 | -1.481 | -1.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 295 | ILE | 0 | -0.021 | -0.003 | 12.650 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 296 | ARG | 1 | 0.772 | 0.884 | 15.927 | 1.325 | 1.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 297 | THR | 0 | 0.009 | -0.013 | 19.020 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 298 | ASN | 0 | 0.033 | 0.008 | 22.017 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 300 | SER | 0 | 0.029 | 0.012 | 21.866 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 301 | VAL | 0 | -0.086 | -0.044 | 23.936 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 302 | VAL | 0 | -0.007 | 0.006 | 20.864 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 303 | ASN | 0 | -0.039 | -0.031 | 19.425 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 304 | SER | -1 | -0.962 | -0.966 | 23.091 | -0.762 | -0.762 | 0.000 | 0.000 | 0.000 | 0.000 |