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: VV4Y1
Calculation Name: 2J8C-L-Xray547
Preferred Name:
Target Type:
Ligand Name: bacteriochlorophyll a | cardiolipin | bacteriopheophytin a | ubiquinone-10 | nonadec-10-enoic acid 2-[3,4-dihydroxy-6-hydroxymethyl-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-1-octadec-9-enoyloxymethyl-ethyl ester | 1,2-diacyl-sn-glycero-3-phosphocholine | spheroidene | lauryl dimethylamine-n-oxide | phosphate ion | heptane-1,2,3-triol | fe (iii) ion
Ligand 3-letter code: BCL | CDL | BPH | U10 | GGD | PC1 | SPO | LDA | PO4 | HTO | FE
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2J8C
Chain ID: L
UniProt ID: P0C0Y7
Base Structure: X-ray
Registration Date: 2025-10-04
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 | 281 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3346409.988121 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3238453.575656 |
| FMO2-HF: Total energy | -107956.412465 |
| FMO2-MP2: Total energy | -108276.519503 |
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:ALA)
Summations of interaction energy for
fragment #1(A:1:ALA)
| 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. |
| 43.166 | 45.07 | 0.003 | -0.824 | -1.082 | -0.002 |
Interaction energy analysis for fragmet #1(A:1:ALA)
| 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 | LEU | 0 | 0.052 | 0.029 | 3.573 | -0.306 | 1.328 | 0.001 | -0.763 | -0.872 | -0.002 |
| 27 | A | 27 | GLY | 0 | 0.004 | -0.005 | 3.623 | -1.039 | -0.892 | 0.003 | -0.040 | -0.110 | 0.000 |
| 28 | A | 28 | PRO | 0 | 0.020 | 0.005 | 4.054 | -2.286 | -2.163 | -0.001 | -0.021 | -0.100 | 0.000 |
| 4 | A | 4 | SER | 0 | 0.012 | -0.001 | 6.220 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | PHE | 0 | 0.051 | 0.026 | 8.269 | 1.114 | 1.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | GLU | -1 | -0.762 | -0.865 | 6.683 | -43.800 | -43.800 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | ARG | 1 | 0.999 | 0.983 | 8.681 | 26.913 | 26.913 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | LYS | 1 | 0.894 | 0.953 | 9.942 | 21.635 | 21.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | TYR | 0 | 0.057 | 0.025 | 12.575 | 1.327 | 1.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ARG | 1 | 0.705 | 0.854 | 5.385 | 45.476 | 45.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | VAL | 0 | 0.021 | 0.021 | 11.952 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | PRO | 0 | 0.023 | 0.011 | 15.296 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLY | 0 | 0.020 | 0.006 | 17.103 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | GLY | 0 | 0.045 | 0.019 | 18.518 | -0.875 | -0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | THR | 0 | -0.026 | -0.021 | 18.875 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | LEU | 0 | -0.054 | -0.024 | 21.207 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | VAL | 0 | 0.011 | 0.002 | 23.305 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | GLY | 0 | 0.018 | 0.012 | 22.700 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | GLY | 0 | 0.006 | 0.012 | 22.899 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | ASN | 0 | 0.038 | 0.008 | 18.911 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | LEU | 0 | -0.001 | 0.021 | 18.101 | -0.963 | -0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | PHE | 0 | 0.053 | 0.007 | 16.889 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ASP | -1 | -0.801 | -0.843 | 15.735 | -20.124 | -20.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | PHE | 0 | -0.010 | -0.004 | 11.084 | -0.877 | -0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | TRP | 0 | 0.014 | -0.001 | 7.392 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | VAL | 0 | 0.030 | 0.023 | 7.842 | -1.293 | -1.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | PHE | 0 | 0.007 | 0.004 | 5.803 | 4.878 | 4.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | TYR | 0 | 0.005 | -0.016 | 9.131 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | VAL | 0 | -0.015 | -0.001 | 11.499 | 1.049 | 1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | GLY | 0 | 0.106 | 0.053 | 13.945 | 0.905 | 0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | PHE | 0 | 0.001 | -0.009 | 17.112 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | PHE | 0 | 0.047 | 0.009 | 20.477 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | GLY | 0 | 0.006 | 0.033 | 16.745 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | VAL | 0 | -0.012 | -0.006 | 17.717 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ALA | 0 | 0.003 | 0.010 | 19.478 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | THR | 0 | -0.002 | -0.029 | 18.924 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | PHE | 0 | -0.042 | -0.013 | 17.008 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | PHE | 0 | 0.005 | 0.006 | 19.674 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | PHE | 0 | 0.012 | 0.002 | 23.231 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | ALA | 0 | 0.016 | 0.007 | 20.887 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | ALA | 0 | -0.009 | 0.001 | 21.639 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | LEU | 0 | 0.004 | 0.005 | 23.295 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLY | 0 | 0.052 | 0.015 | 26.422 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ILE | 0 | -0.009 | -0.008 | 22.128 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ILE | 0 | -0.011 | -0.001 | 25.538 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | LEU | 0 | -0.003 | -0.004 | 28.245 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | ILE | 0 | 0.013 | 0.006 | 27.855 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ALA | 0 | -0.003 | 0.000 | 28.657 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | TRP | 0 | -0.012 | -0.009 | 30.732 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | SER | 0 | 0.039 | 0.001 | 33.835 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ALA | 0 | -0.023 | 0.000 | 32.777 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | VAL | 0 | -0.019 | -0.012 | 33.846 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | LEU | 0 | -0.062 | -0.035 | 36.354 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | GLN | 0 | -0.020 | -0.003 | 37.302 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | GLY | 0 | 0.002 | 0.016 | 38.941 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | THR | 0 | -0.047 | -0.034 | 36.288 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | TRP | 0 | 0.062 | 0.017 | 30.153 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ASN | 0 | 0.005 | 0.007 | 31.736 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | PRO | 0 | 0.053 | 0.006 | 28.876 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | GLN | 0 | 0.004 | 0.008 | 31.212 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | LEU | 0 | -0.022 | -0.007 | 34.007 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ILE | 0 | -0.028 | 0.009 | 31.289 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | SER | 0 | 0.008 | -0.001 | 34.494 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | VAL | 0 | -0.043 | -0.004 | 33.278 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | TYR | 0 | 0.037 | 0.005 | 36.313 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | PRO | 0 | 0.035 | 0.019 | 39.498 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | PRO | 0 | -0.056 | -0.028 | 40.741 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | ALA | 0 | 0.036 | 0.029 | 43.883 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | LEU | 0 | 0.017 | -0.005 | 47.171 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | GLU | -1 | -0.950 | -0.962 | 49.315 | -6.232 | -6.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | TYR | 0 | -0.001 | -0.011 | 47.112 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | GLY | 0 | 0.032 | 0.030 | 48.644 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | LEU | 0 | -0.002 | -0.011 | 44.604 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | GLY | 0 | -0.001 | 0.022 | 45.314 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | GLY | 0 | -0.013 | -0.001 | 43.504 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | ALA | 0 | 0.016 | 0.011 | 43.291 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | PRO | 0 | 0.011 | -0.008 | 43.054 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | LEU | 0 | 0.010 | 0.016 | 37.917 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ALA | 0 | 0.032 | 0.006 | 40.065 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | LYS | 1 | 0.901 | 0.948 | 41.731 | 6.823 | 6.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | GLY | 0 | 0.109 | 0.058 | 40.959 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | GLY | 0 | 0.011 | 0.013 | 39.747 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | LEU | 0 | -0.030 | -0.027 | 34.792 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | TRP | 0 | 0.029 | 0.026 | 35.110 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | GLN | 0 | 0.018 | 0.009 | 35.556 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ILE | 0 | 0.010 | 0.002 | 32.848 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | ILE | 0 | 0.017 | 0.013 | 30.166 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | THR | 0 | 0.037 | 0.031 | 30.902 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ILE | 0 | -0.037 | 0.005 | 32.136 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | CYS | 0 | -0.069 | -0.035 | 27.926 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | ALA | 0 | 0.018 | 0.009 | 27.204 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | THR | 0 | 0.006 | -0.012 | 27.398 | -0.290 | -0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | GLY | 0 | 0.022 | 0.014 | 27.897 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ALA | 0 | 0.001 | 0.003 | 23.301 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | PHE | 0 | -0.004 | -0.003 | 23.256 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | VAL | 0 | 0.026 | 0.011 | 24.670 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | SER | 0 | -0.047 | -0.037 | 22.387 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | TRP | 0 | -0.016 | -0.013 | 15.484 | -1.163 | -1.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | ALA | 0 | 0.038 | 0.018 | 20.665 | -0.551 | -0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | LEU | 0 | -0.019 | -0.012 | 23.072 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ARG | 1 | 0.841 | 0.925 | 13.022 | 20.783 | 20.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | GLU | -1 | -0.843 | -0.933 | 18.626 | -16.285 | -16.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | VAL | 0 | -0.001 | 0.006 | 19.755 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | GLU | -1 | -0.800 | -0.908 | 19.026 | -15.671 | -15.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | ILE | 0 | -0.002 | 0.000 | 14.809 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | CYS | 0 | -0.072 | -0.040 | 17.513 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | ARG | 1 | 0.827 | 0.909 | 20.502 | 13.331 | 13.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | LYS | 1 | 0.745 | 0.850 | 14.105 | 20.115 | 20.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | LEU | 0 | -0.054 | -0.033 | 14.527 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | GLY | 0 | -0.006 | 0.019 | 18.362 | 0.293 | 0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | ILE | 0 | -0.045 | -0.015 | 19.412 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | GLY | 0 | 0.016 | 0.001 | 23.073 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | TYR | 0 | 0.013 | -0.009 | 24.287 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | HIS | 0 | 0.035 | 0.005 | 25.780 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | ILE | 0 | 0.034 | 0.030 | 20.146 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | PRO | 0 | 0.040 | 0.023 | 22.333 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | PHE | 0 | -0.041 | -0.016 | 24.653 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | ALA | 0 | 0.033 | 0.006 | 26.461 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | PHE | 0 | -0.003 | -0.005 | 23.364 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ALA | 0 | 0.036 | 0.012 | 26.550 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | PHE | 0 | 0.020 | 0.010 | 29.335 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ALA | 0 | 0.007 | 0.007 | 28.147 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | ILE | 0 | -0.037 | -0.010 | 26.351 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | LEU | 0 | 0.019 | 0.006 | 30.284 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ALA | 0 | 0.020 | 0.028 | 33.263 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | TYR | 0 | -0.008 | -0.018 | 31.310 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | LEU | 0 | 0.019 | 0.001 | 32.880 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | THR | 0 | -0.045 | -0.033 | 35.405 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | LEU | 0 | -0.021 | -0.011 | 36.180 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | VAL | 0 | -0.028 | -0.012 | 34.530 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | LEU | 0 | 0.006 | -0.005 | 37.111 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | PHE | 0 | -0.032 | -0.020 | 36.744 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | ARG | 1 | 0.948 | 0.970 | 41.437 | 7.363 | 7.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | PRO | 0 | -0.006 | -0.003 | 40.803 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | VAL | 0 | -0.006 | -0.003 | 42.794 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | MET | 0 | -0.056 | -0.030 | 45.157 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | MET | 0 | -0.048 | -0.004 | 46.957 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | GLY | 0 | -0.008 | 0.011 | 48.237 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | ALA | 0 | -0.037 | -0.037 | 47.194 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | TRP | 0 | -0.012 | -0.013 | 39.745 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | GLY | 0 | -0.005 | 0.004 | 42.604 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | TYR | 0 | 0.004 | -0.003 | 44.679 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | ALA | 0 | -0.012 | 0.007 | 38.968 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | PHE | 0 | 0.001 | -0.001 | 33.017 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | PRO | 0 | 0.003 | 0.005 | 37.309 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | TYR | 0 | -0.037 | -0.043 | 32.048 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | GLY | 0 | 0.083 | 0.035 | 33.472 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | ILE | 0 | -0.055 | -0.008 | 29.603 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | TRP | 0 | 0.010 | -0.009 | 33.348 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | THR | 0 | 0.038 | 0.011 | 37.008 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | HIS | 0 | -0.060 | -0.030 | 33.105 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | LEU | 0 | 0.016 | 0.005 | 35.427 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | ASP | -1 | -0.867 | -0.931 | 39.049 | -7.475 | -7.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | TRP | 0 | -0.048 | -0.025 | 39.343 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | VAL | 0 | 0.006 | 0.004 | 38.407 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | SER | 0 | -0.020 | -0.003 | 41.600 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | ASN | 0 | 0.001 | -0.008 | 44.543 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | THR | 0 | -0.038 | -0.008 | 43.865 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | GLY | 0 | -0.003 | -0.009 | 45.398 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | TYR | 0 | -0.009 | -0.016 | 46.664 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | THR | 0 | -0.039 | -0.009 | 49.469 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | TYR | 0 | -0.035 | -0.010 | 48.015 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | GLY | 0 | 0.069 | 0.050 | 52.080 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | ASN | 0 | -0.040 | -0.038 | 49.334 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | PHE | 0 | 0.057 | 0.017 | 44.347 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | HIS | 0 | 0.016 | 0.005 | 45.318 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | TYR | 0 | 0.011 | 0.008 | 48.166 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | ASN | 0 | 0.024 | 0.029 | 46.558 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | PRO | 0 | 0.036 | 0.023 | 47.782 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | ALA | 0 | 0.015 | 0.005 | 44.759 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | HIS | 0 | 0.002 | -0.006 | 41.868 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | MET | 0 | 0.009 | 0.016 | 43.342 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | ILE | 0 | 0.001 | 0.023 | 42.826 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | ALA | 0 | -0.002 | -0.001 | 39.581 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | ILE | 0 | -0.004 | 0.004 | 39.143 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | SER | 0 | -0.003 | -0.009 | 39.913 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | PHE | 0 | -0.008 | 0.010 | 37.658 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | PHE | 0 | -0.010 | -0.009 | 33.019 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | PHE | 0 | -0.007 | -0.008 | 35.563 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | THR | 0 | 0.009 | -0.007 | 37.306 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | ASN | 0 | -0.005 | -0.008 | 30.583 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | ALA | 0 | -0.015 | -0.005 | 32.494 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | LEU | 0 | 0.009 | 0.010 | 33.271 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | ALA | 0 | 0.024 | 0.004 | 34.083 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | LEU | 0 | -0.025 | -0.014 | 26.715 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | ALA | 0 | -0.002 | -0.002 | 30.013 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | LEU | 0 | -0.003 | -0.002 | 31.853 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | HIS | 0 | -0.009 | -0.010 | 27.469 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | GLY | 0 | -0.006 | -0.004 | 27.681 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | ALA | 0 | -0.008 | -0.011 | 28.561 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | LEU | 0 | -0.035 | 0.009 | 31.348 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | VAL | 0 | 0.066 | 0.043 | 26.103 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | LEU | 0 | -0.043 | -0.017 | 24.652 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | SER | 0 | -0.073 | -0.042 | 28.386 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | ALA | 0 | 0.006 | 0.002 | 30.198 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | ALA | 0 | -0.012 | -0.013 | 25.600 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | ASN | 0 | -0.084 | -0.049 | 24.952 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | PRO | 0 | 0.030 | 0.036 | 28.866 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | GLU | -1 | -0.836 | -0.909 | 32.377 | -7.978 | -7.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | LYS | 1 | 0.951 | 0.952 | 33.776 | 8.104 | 8.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | GLY | 0 | -0.027 | -0.016 | 33.422 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | LYS | 1 | 0.843 | 0.923 | 34.626 | 8.096 | 8.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | GLU | -1 | -0.879 | -0.937 | 32.176 | -8.815 | -8.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | MET | 0 | -0.035 | -0.010 | 25.691 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | ARG | 1 | 0.849 | 0.927 | 30.842 | 9.000 | 9.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | THR | 0 | 0.021 | -0.010 | 31.555 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | PRO | 0 | 0.041 | 0.011 | 31.470 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | ASP | -1 | -0.856 | -0.931 | 33.656 | -8.390 | -8.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | HIS | 0 | -0.004 | 0.029 | 35.654 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | GLU | -1 | -0.863 | -0.935 | 31.317 | -9.877 | -9.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | ASP | -1 | -0.803 | -0.885 | 35.801 | -8.075 | -8.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | THR | 0 | -0.090 | -0.052 | 38.505 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | PHE | 0 | 0.027 | 0.020 | 37.873 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | PHE | 0 | 0.007 | -0.013 | 36.241 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | ARG | 1 | 0.800 | 0.891 | 40.633 | 7.804 | 7.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | ASP | -1 | -0.887 | -0.946 | 43.601 | -6.915 | -6.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | LEU | 0 | -0.086 | -0.027 | 40.492 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | VAL | 0 | -0.059 | -0.038 | 42.582 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | GLY | 0 | 0.018 | 0.025 | 45.311 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | TYR | 0 | -0.058 | -0.041 | 41.446 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | SER | 0 | 0.023 | -0.018 | 38.350 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | ILE | 0 | -0.042 | -0.007 | 36.253 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | GLY | 0 | 0.066 | 0.040 | 36.483 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | THR | 0 | 0.036 | 0.007 | 30.839 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | LEU | 0 | -0.005 | 0.001 | 31.168 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | GLY | 0 | 0.007 | -0.002 | 32.605 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | ILE | 0 | 0.046 | 0.025 | 31.062 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | HIS | 0 | -0.001 | -0.003 | 26.912 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | ARG | 1 | 0.913 | 0.956 | 30.315 | 9.032 | 9.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | LEU | 0 | 0.025 | 0.026 | 32.978 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | GLY | 0 | 0.054 | 0.031 | 30.807 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | LEU | 0 | -0.017 | 0.009 | 28.508 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | LEU | 0 | 0.010 | 0.005 | 31.186 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | LEU | 0 | -0.004 | 0.009 | 34.537 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | SER | 0 | -0.001 | -0.019 | 30.714 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | LEU | 0 | -0.023 | -0.004 | 29.974 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | SER | 0 | -0.025 | -0.018 | 33.624 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | ALA | 0 | 0.008 | 0.006 | 34.812 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | VAL | 0 | -0.006 | 0.016 | 31.728 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | PHE | 0 | -0.007 | 0.002 | 35.186 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | PHE | 0 | 0.041 | 0.002 | 37.821 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | SER | 0 | -0.013 | -0.026 | 37.073 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | ALA | 0 | 0.010 | 0.009 | 37.345 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | LEU | 0 | -0.019 | -0.005 | 39.267 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | CYS | 0 | -0.052 | -0.025 | 41.662 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | MET | 0 | 0.054 | 0.032 | 40.622 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | ILE | 0 | -0.025 | -0.009 | 42.428 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | ILE | 0 | -0.017 | 0.009 | 44.158 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | THR | 0 | 0.000 | 0.004 | 46.197 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | GLY | 0 | 0.010 | -0.004 | 47.395 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | THR | 0 | -0.071 | -0.049 | 47.472 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | ILE | 0 | -0.008 | -0.008 | 50.332 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | TRP | 0 | -0.003 | 0.001 | 51.740 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | PHE | 0 | -0.013 | -0.013 | 51.748 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | ASP | -1 | -0.844 | -0.908 | 53.796 | -5.576 | -5.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | GLN | 0 | -0.024 | -0.022 | 54.327 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | TRP | 0 | 0.024 | -0.010 | 49.201 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | VAL | 0 | -0.025 | -0.015 | 53.696 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | ASP | -1 | -0.823 | -0.918 | 56.007 | -5.348 | -5.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | TRP | 0 | -0.016 | 0.012 | 53.837 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | TRP | 0 | -0.053 | -0.057 | 51.635 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | GLN | 0 | -0.048 | -0.033 | 58.042 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | TRP | 0 | -0.015 | -0.013 | 56.341 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | TRP | 0 | 0.007 | 0.011 | 59.360 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | VAL | 0 | -0.004 | -0.001 | 61.426 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | LYS | 1 | 0.953 | 0.972 | 63.911 | 4.888 | 4.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | LEU | 0 | 0.008 | 0.025 | 62.288 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | PRO | 0 | 0.008 | -0.006 | 66.528 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | TRP | 0 | -0.039 | -0.022 | 64.840 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | TRP | 0 | -0.006 | -0.030 | 63.241 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | ALA | 0 | -0.069 | -0.006 | 68.730 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | ASN | 0 | -0.043 | -0.023 | 69.690 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | ILE | 0 | -0.026 | 0.000 | 71.281 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | PRO | 0 | -0.019 | -0.009 | 72.021 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | GLY | 0 | 0.000 | 0.005 | 72.039 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | GLY | 0 | -0.040 | -0.019 | 67.973 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | ILE | 0 | -0.040 | -0.035 | 63.063 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | ASN | 0 | -0.046 | -0.034 | 63.162 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | GLY | -1 | -0.827 | -0.882 | 67.407 | -4.497 | -4.497 | 0.000 | 0.000 | 0.000 | 0.000 |