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: 5RLGZ
Calculation Name: 2J8C-M-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: M
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 | 302 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3868146.653181 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3750710.725403 |
| FMO2-HF: Total energy | -117435.927778 |
| FMO2-MP2: Total energy | -117781.923102 |
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. |
| 20.615 | 22.117 | 0.022 | -0.643 | -0.879 | -0.001 |
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 | TYR | 0 | -0.036 | -0.042 | 3.669 | -3.950 | -2.613 | 0.023 | -0.630 | -0.729 | -0.001 |
| 4 | A | 4 | GLN | 0 | -0.031 | -0.039 | 4.013 | 8.067 | 8.232 | -0.001 | -0.013 | -0.150 | 0.000 |
| 5 | A | 5 | ASN | 0 | -0.041 | -0.021 | 7.757 | 2.580 | 2.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | ILE | 0 | 0.018 | 0.021 | 9.766 | 1.732 | 1.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | PHE | 0 | 0.029 | 0.007 | 11.157 | 1.718 | 1.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | SER | 0 | 0.001 | 0.031 | 11.655 | -2.442 | -2.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | GLN | 0 | -0.024 | -0.015 | 9.152 | -0.646 | -0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | VAL | 0 | 0.002 | -0.001 | 12.501 | 0.566 | 0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLN | 0 | -0.039 | -0.022 | 15.995 | 1.054 | 1.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | VAL | 0 | 0.010 | 0.012 | 19.531 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ARG | 1 | 0.888 | 0.932 | 22.389 | 12.378 | 12.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | GLY | 0 | 0.050 | 0.029 | 26.045 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | PRO | 0 | -0.020 | -0.020 | 29.548 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | ALA | 0 | -0.020 | -0.001 | 32.101 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ASP | -1 | -0.858 | -0.914 | 31.636 | -9.425 | -9.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | LEU | 0 | 0.013 | -0.004 | 33.564 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | GLY | 0 | -0.009 | 0.004 | 35.285 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | MET | 0 | 0.034 | 0.019 | 36.004 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | THR | 0 | -0.028 | -0.007 | 38.365 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | GLU | -1 | -0.895 | -0.953 | 40.901 | -7.710 | -7.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ASP | -1 | -0.872 | -0.922 | 43.932 | -6.569 | -6.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | VAL | 0 | -0.144 | -0.074 | 41.735 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ASN | 0 | 0.018 | 0.003 | 45.097 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | LEU | 0 | 0.068 | 0.015 | 42.629 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ALA | 0 | 0.005 | 0.014 | 45.198 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | ASN | 0 | -0.050 | -0.018 | 46.192 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ARG | 1 | 0.786 | 0.880 | 39.470 | 7.884 | 7.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | SER | 0 | -0.020 | -0.013 | 39.078 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | GLY | 0 | 0.052 | 0.025 | 40.179 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | VAL | 0 | -0.019 | 0.000 | 34.448 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | GLY | 0 | 0.021 | 0.013 | 34.524 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | PRO | 0 | -0.008 | -0.007 | 31.260 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | PHE | 0 | 0.044 | -0.003 | 27.344 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | SER | 0 | 0.001 | 0.007 | 25.717 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | THR | 0 | 0.044 | -0.001 | 21.476 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | LEU | 0 | 0.003 | 0.026 | 20.528 | -0.688 | -0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | LEU | 0 | 0.045 | 0.013 | 20.599 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | GLY | 0 | 0.012 | 0.012 | 20.790 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | TRP | 0 | -0.042 | -0.015 | 15.705 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | PHE | 0 | -0.022 | -0.014 | 15.809 | -1.062 | -1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | GLY | 0 | 0.040 | 0.030 | 17.844 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ASN | 0 | -0.006 | -0.003 | 20.951 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ALA | 0 | 0.042 | 0.016 | 23.437 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | GLN | 0 | -0.079 | -0.042 | 24.981 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | LEU | 0 | 0.001 | 0.009 | 28.663 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLY | 0 | 0.001 | 0.022 | 31.288 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | PRO | 0 | 0.057 | 0.040 | 33.208 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ILE | 0 | -0.010 | -0.022 | 36.371 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | TYR | 0 | 0.017 | 0.011 | 38.357 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | LEU | 0 | 0.039 | 0.018 | 41.564 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | GLY | 0 | 0.057 | 0.019 | 44.449 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | SER | 0 | 0.026 | 0.008 | 47.792 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | LEU | 0 | 0.016 | 0.011 | 47.396 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | GLY | 0 | 0.032 | 0.013 | 45.212 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | VAL | 0 | -0.016 | -0.008 | 45.663 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | LEU | 0 | -0.002 | 0.008 | 47.863 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | SER | 0 | 0.008 | -0.017 | 44.602 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | LEU | 0 | -0.016 | 0.000 | 42.411 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | PHE | 0 | 0.006 | 0.002 | 45.213 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | SER | 0 | 0.003 | -0.019 | 48.688 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | GLY | 0 | 0.022 | 0.006 | 44.784 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | LEU | 0 | -0.028 | -0.020 | 43.519 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | MET | 0 | 0.003 | 0.013 | 46.389 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | TRP | 0 | -0.033 | 0.003 | 42.101 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | PHE | 0 | 0.000 | 0.008 | 41.668 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | PHE | 0 | 0.003 | -0.018 | 45.829 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | THR | 0 | -0.042 | -0.027 | 48.817 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | ILE | 0 | 0.017 | 0.018 | 46.102 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | GLY | 0 | 0.007 | 0.006 | 47.657 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | ILE | 0 | -0.030 | -0.028 | 48.314 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | TRP | 0 | -0.012 | -0.012 | 51.317 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | PHE | 0 | 0.015 | 0.003 | 44.561 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | TRP | 0 | -0.013 | -0.003 | 47.379 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | TYR | 0 | 0.004 | 0.014 | 51.610 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | GLN | 0 | 0.022 | 0.004 | 51.263 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | ALA | 0 | -0.035 | 0.001 | 50.204 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | GLY | 0 | 0.002 | 0.000 | 52.124 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | TRP | 0 | -0.044 | -0.037 | 53.722 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ASN | 0 | 0.022 | 0.020 | 51.826 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | PRO | 0 | 0.039 | 0.001 | 48.161 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ALA | 0 | -0.005 | 0.003 | 47.257 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | VAL | 0 | -0.023 | -0.006 | 47.345 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | PHE | 0 | -0.003 | -0.010 | 44.502 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | LEU | 0 | -0.017 | -0.019 | 41.838 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ARG | 1 | 0.756 | 0.856 | 42.962 | 6.263 | 6.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ASP | -1 | -0.746 | -0.848 | 44.336 | -6.573 | -6.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | LEU | 0 | -0.012 | 0.005 | 40.498 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | PHE | 0 | -0.038 | -0.033 | 36.875 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | PHE | 0 | 0.018 | 0.001 | 42.899 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | PHE | 0 | -0.048 | 0.002 | 46.352 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | SER | 0 | -0.011 | -0.038 | 46.923 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | LEU | 0 | -0.075 | -0.013 | 49.236 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | GLU | -1 | -0.760 | -0.869 | 50.927 | -6.286 | -6.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | PRO | 0 | 0.015 | 0.004 | 52.244 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | PRO | 0 | -0.071 | -0.038 | 54.968 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | ALA | 0 | 0.054 | 0.037 | 58.556 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | PRO | 0 | 0.029 | 0.005 | 59.805 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | GLU | -1 | -0.893 | -0.944 | 61.933 | -4.951 | -4.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | TYR | 0 | -0.058 | -0.025 | 62.586 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | GLY | 0 | 0.048 | 0.041 | 63.129 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | LEU | 0 | -0.003 | -0.011 | 59.179 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | SER | 0 | -0.095 | -0.041 | 62.071 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | PHE | 0 | -0.016 | -0.033 | 59.525 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ALA | 0 | -0.008 | -0.004 | 63.235 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | ALA | 0 | 0.030 | 0.034 | 61.435 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | PRO | 0 | 0.033 | 0.021 | 62.787 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | LEU | 0 | -0.035 | -0.017 | 59.756 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | LYS | 1 | 0.887 | 0.920 | 58.787 | 5.044 | 5.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | GLU | -1 | -0.877 | -0.927 | 59.077 | -5.006 | -5.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | GLY | 0 | 0.121 | 0.061 | 56.922 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | GLY | 0 | 0.025 | 0.004 | 57.553 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | LEU | 0 | -0.049 | -0.042 | 54.717 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | TRP | 0 | 0.032 | 0.026 | 50.647 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | LEU | 0 | 0.007 | 0.023 | 53.583 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | ILE | 0 | -0.024 | -0.002 | 54.815 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | ALA | 0 | 0.017 | 0.007 | 50.287 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | SER | 0 | 0.034 | 0.018 | 50.633 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | PHE | 0 | -0.018 | 0.003 | 51.424 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | PHE | 0 | 0.003 | -0.005 | 50.326 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | MET | 0 | 0.045 | 0.061 | 43.928 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | PHE | 0 | 0.023 | 0.000 | 47.584 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | VAL | 0 | 0.021 | 0.008 | 49.403 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | ALA | 0 | -0.004 | 0.023 | 45.591 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | VAL | 0 | 0.003 | 0.010 | 43.466 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | TRP | 0 | 0.025 | 0.001 | 45.087 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | SER | 0 | -0.042 | -0.020 | 47.631 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | TRP | 0 | 0.034 | 0.006 | 37.885 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | TRP | 0 | -0.018 | -0.011 | 42.831 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | GLY | 0 | 0.057 | 0.036 | 44.217 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | ARG | 1 | 0.803 | 0.905 | 39.874 | 7.596 | 7.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | THR | 0 | -0.049 | -0.043 | 39.199 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | TYR | 0 | 0.028 | 0.011 | 41.471 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | LEU | 0 | 0.006 | -0.013 | 44.007 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | ARG | 1 | 0.852 | 0.942 | 40.312 | 7.263 | 7.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | ALA | 0 | 0.056 | 0.032 | 40.084 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | GLN | 0 | -0.063 | -0.044 | 41.210 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | ALA | 0 | 0.008 | 0.003 | 44.129 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | LEU | 0 | 0.015 | 0.008 | 37.906 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | GLY | 0 | 0.054 | 0.036 | 41.010 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | MET | 0 | -0.037 | -0.001 | 35.109 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | GLY | 0 | 0.001 | -0.003 | 39.474 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | LYS | 1 | 0.874 | 0.933 | 39.990 | 7.128 | 7.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | HIS | 0 | 0.057 | 0.027 | 37.156 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | THR | 0 | 0.051 | 0.019 | 36.055 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | ALA | 0 | 0.032 | 0.032 | 37.875 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | TRP | 0 | 0.016 | -0.004 | 40.753 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | ALA | 0 | 0.029 | 0.011 | 36.386 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | PHE | 0 | -0.004 | -0.006 | 38.526 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | LEU | 0 | 0.014 | 0.003 | 39.745 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | SER | 0 | 0.010 | 0.020 | 39.572 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | ALA | 0 | 0.012 | 0.002 | 38.391 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | ILE | 0 | -0.023 | -0.010 | 40.445 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | TRP | 0 | -0.038 | -0.012 | 43.747 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | LEU | 0 | 0.042 | 0.027 | 40.477 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | TRP | 0 | -0.025 | -0.032 | 43.335 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | MET | 0 | -0.001 | 0.006 | 45.038 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | VAL | 0 | -0.040 | -0.002 | 47.173 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | LEU | 0 | -0.006 | -0.006 | 43.617 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | GLY | 0 | 0.006 | 0.011 | 48.172 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | PHE | 0 | -0.014 | -0.029 | 50.082 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | ILE | 0 | -0.017 | -0.019 | 50.538 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | ARG | 1 | 0.816 | 0.892 | 51.160 | 6.042 | 6.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | PRO | 0 | 0.004 | 0.002 | 52.299 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | ILE | 0 | -0.013 | -0.008 | 55.464 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | LEU | 0 | -0.053 | -0.032 | 55.200 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | MET | 0 | -0.029 | 0.004 | 55.686 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | GLY | 0 | -0.013 | 0.010 | 58.696 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | SER | 0 | -0.045 | -0.032 | 59.334 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | TRP | 0 | 0.011 | -0.013 | 54.999 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | SER | 0 | -0.051 | -0.015 | 55.400 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | GLU | -1 | -0.799 | -0.880 | 54.479 | -5.798 | -5.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | ALA | 0 | -0.028 | -0.010 | 51.482 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | VAL | 0 | -0.015 | -0.009 | 45.255 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | PRO | 0 | 0.001 | 0.021 | 47.875 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | TYR | 0 | -0.027 | -0.053 | 45.934 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | GLY | 0 | 0.084 | 0.022 | 45.367 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | ILE | 0 | -0.075 | -0.005 | 39.325 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | PHE | 0 | 0.030 | 0.002 | 39.483 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | SER | 0 | 0.068 | 0.033 | 43.349 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | HIS | 0 | -0.028 | -0.012 | 39.819 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | LEU | 0 | -0.016 | 0.004 | 38.957 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | ASP | -1 | -0.892 | -0.951 | 42.821 | -6.807 | -6.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | TRP | 0 | -0.029 | -0.016 | 45.976 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | THR | 0 | -0.020 | -0.023 | 41.768 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | ASN | 0 | -0.032 | -0.021 | 44.425 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | ASN | 0 | 0.005 | -0.003 | 45.645 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | PHE | 0 | 0.024 | 0.020 | 47.257 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | SER | 0 | 0.020 | 0.003 | 44.798 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | LEU | 0 | -0.033 | -0.015 | 47.354 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | VAL | 0 | 0.000 | 0.006 | 49.920 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | HIS | 0 | -0.001 | 0.003 | 50.228 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | GLY | 0 | -0.015 | -0.001 | 51.326 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | ASN | 0 | -0.011 | -0.016 | 45.037 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | LEU | 0 | 0.044 | 0.016 | 44.210 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | PHE | 0 | -0.054 | -0.031 | 38.853 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | TYR | 0 | -0.018 | 0.000 | 43.658 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | ASN | 0 | 0.002 | 0.020 | 45.572 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | PRO | 0 | 0.002 | 0.012 | 44.354 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | PHE | 0 | 0.002 | -0.013 | 43.123 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | HIS | 0 | 0.050 | 0.029 | 40.585 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | GLY | 0 | 0.021 | 0.008 | 39.847 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | LEU | 0 | -0.029 | -0.021 | 38.405 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | SER | 0 | -0.041 | -0.014 | 37.574 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | ILE | 0 | 0.027 | 0.003 | 34.575 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | ALA | 0 | -0.010 | 0.005 | 33.817 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | PHE | 0 | 0.027 | -0.004 | 33.022 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | LEU | 0 | 0.007 | 0.030 | 31.352 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | TYR | 0 | -0.007 | -0.021 | 29.273 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | GLY | 0 | 0.041 | 0.013 | 28.181 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | SER | 0 | -0.019 | -0.039 | 28.393 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | ALA | 0 | -0.027 | -0.006 | 25.355 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | LEU | 0 | 0.004 | 0.005 | 23.682 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | LEU | 0 | 0.023 | 0.007 | 23.539 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | PHE | 0 | -0.027 | -0.014 | 23.468 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | ALA | 0 | 0.023 | 0.021 | 19.810 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | MET | 0 | -0.027 | -0.012 | 19.231 | -0.620 | -0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | HIS | 0 | -0.059 | -0.016 | 20.090 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | GLY | 0 | 0.052 | 0.022 | 19.451 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | ALA | 0 | 0.011 | 0.004 | 15.441 | -0.856 | -0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | THR | 0 | -0.024 | -0.020 | 15.525 | -0.868 | -0.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | ILE | 0 | -0.019 | -0.013 | 17.412 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | LEU | 0 | 0.017 | 0.011 | 13.441 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | ALA | 0 | 0.003 | 0.022 | 12.952 | -1.214 | -1.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | VAL | 0 | -0.056 | -0.029 | 14.014 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | SER | 0 | 0.006 | 0.007 | 14.356 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | ARG | 1 | 0.860 | 0.921 | 9.014 | 28.048 | 28.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | PHE | 0 | -0.059 | -0.039 | 15.259 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | GLY | 0 | 0.020 | 0.014 | 18.685 | 0.956 | 0.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | GLY | 0 | -0.001 | -0.020 | 19.521 | 0.841 | 0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | GLU | -1 | -0.838 | -0.935 | 19.393 | -15.538 | -15.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | ARG | 1 | 0.923 | 0.974 | 21.583 | 13.727 | 13.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | GLU | -1 | -0.752 | -0.891 | 24.147 | -11.930 | -11.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | LEU | 0 | -0.003 | -0.009 | 26.277 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | GLU | -1 | -0.890 | -0.939 | 27.877 | -9.988 | -9.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | GLN | 0 | -0.047 | -0.028 | 23.754 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | ILE | 0 | -0.107 | -0.053 | 27.861 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | ALA | 0 | -0.026 | -0.003 | 31.149 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | ASP | -1 | -0.901 | -0.949 | 31.204 | -9.786 | -9.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | ARG | 1 | 0.810 | 0.901 | 28.169 | 9.931 | 9.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | GLY | 0 | 0.104 | 0.054 | 25.678 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | THR | 0 | 0.010 | -0.012 | 21.451 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | ALA | 0 | -0.002 | 0.006 | 20.708 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | ALA | 0 | 0.050 | 0.020 | 21.689 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | GLU | -1 | -0.864 | -0.905 | 24.527 | -11.230 | -11.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | ARG | 1 | 0.901 | 0.946 | 18.129 | 15.734 | 15.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | ALA | 0 | 0.014 | 0.014 | 20.806 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | ALA | 0 | -0.025 | -0.013 | 21.720 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | LEU | 0 | -0.005 | -0.016 | 23.383 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | PHE | 0 | 0.014 | 0.023 | 17.261 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | TRP | 0 | 0.016 | 0.000 | 20.333 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | ARG | 1 | 0.908 | 0.957 | 23.920 | 10.154 | 10.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | TRP | 0 | -0.039 | -0.036 | 21.364 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | THR | 0 | -0.036 | -0.006 | 21.750 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | MET | 0 | -0.043 | -0.021 | 24.005 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | GLY | 0 | 0.015 | 0.023 | 27.446 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | PHE | 0 | -0.067 | -0.041 | 29.280 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | ASN | 0 | 0.011 | 0.005 | 27.103 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | ALA | 0 | 0.020 | 0.019 | 27.656 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | THR | 0 | 0.040 | 0.016 | 28.516 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | MET | 0 | 0.059 | 0.041 | 23.389 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | GLU | -1 | -0.788 | -0.878 | 28.146 | -8.852 | -8.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | GLY | 0 | 0.001 | -0.009 | 31.398 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | ILE | 0 | 0.012 | 0.006 | 25.324 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | HIS | 1 | 0.812 | 0.889 | 26.325 | 11.224 | 11.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | ARG | 1 | 0.829 | 0.908 | 30.129 | 8.650 | 8.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | TRP | 0 | 0.031 | 0.011 | 30.200 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | ALA | 0 | 0.009 | 0.007 | 28.315 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | ILE | 0 | -0.029 | -0.012 | 30.253 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | TRP | 0 | 0.001 | -0.005 | 33.468 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | MET | 0 | -0.024 | 0.014 | 30.143 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | ALA | 0 | 0.032 | 0.018 | 31.735 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | VAL | 0 | -0.028 | -0.014 | 33.486 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | LEU | 0 | 0.035 | 0.021 | 36.829 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | VAL | 0 | 0.010 | 0.039 | 33.790 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | THR | 0 | 0.013 | 0.003 | 37.186 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | LEU | 0 | -0.029 | -0.001 | 39.807 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | THR | 0 | -0.011 | -0.023 | 39.940 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | GLY | 0 | 0.075 | 0.032 | 41.035 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | GLY | 0 | 0.011 | -0.003 | 42.216 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | ILE | 0 | -0.006 | -0.009 | 45.109 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | GLY | 0 | 0.016 | 0.006 | 45.561 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | ILE | 0 | 0.002 | 0.003 | 44.676 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | LEU | 0 | -0.001 | -0.006 | 47.643 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | LEU | 0 | 0.003 | 0.015 | 49.697 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | SER | 0 | -0.013 | 0.004 | 49.415 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | GLY | 0 | 0.049 | 0.024 | 52.080 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | THR | 0 | -0.051 | -0.040 | 54.323 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | VAL | 0 | -0.065 | -0.029 | 55.033 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | VAL | 0 | -0.013 | -0.001 | 52.887 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | ASP | -1 | -0.849 | -0.915 | 54.183 | -5.479 | -5.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | ASN | 0 | -0.020 | -0.025 | 53.711 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | TRP | 0 | 0.057 | -0.002 | 49.288 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | TYR | 0 | -0.024 | 0.003 | 50.649 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | VAL | 0 | -0.003 | -0.014 | 51.839 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | TRP | 0 | 0.040 | 0.025 | 49.338 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | GLY | 0 | 0.030 | 0.005 | 51.020 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | GLN | 0 | -0.097 | -0.046 | 51.861 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | ASN | 0 | -0.084 | -0.043 | 54.788 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | HIS | 0 | -0.102 | -0.046 | 51.118 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | GLY | -1 | -0.919 | -0.946 | 53.573 | -5.566 | -5.566 | 0.000 | 0.000 | 0.000 | 0.000 |