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: 8715Y
Calculation Name: 1BEV-3-Xray547
Preferred Name:
Target Type:
Ligand Name: myristic acid | sulfate ion
Ligand 3-letter code: MYR | SO4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1BEV
Chain ID: 3
UniProt ID: P12915
Base Structure: X-ray
Registration Date: 2025-10-05
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 242 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2609016.841581 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2514460.536694 |
| FMO2-HF: Total energy | -94556.304888 |
| FMO2-MP2: Total energy | -94827.20907 |
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:GLY)
Summations of interaction energy for
fragment #1(A:1:GLY)
| 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. |
| -67.318 | -66.518 | -0.003 | -0.246 | -0.55 | 0 |
Interaction energy analysis for fragmet #1(A:1:GLY)
| 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 | PRO | 0 | 0.008 | 0.004 | 3.833 | 0.241 | 1.041 | -0.003 | -0.246 | -0.550 | 0.000 |
| 4 | A | 4 | THR | 0 | 0.000 | 0.004 | 6.222 | 5.624 | 5.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | LYS | 1 | 0.936 | 0.966 | 8.573 | 19.239 | 19.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | PRO | 0 | 0.053 | 0.032 | 10.725 | 1.473 | 1.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLY | 0 | 0.017 | 0.011 | 13.715 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | PRO | 0 | 0.012 | 0.014 | 17.479 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | GLY | 0 | 0.079 | 0.039 | 20.678 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | SER | 0 | -0.059 | -0.049 | 16.517 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | TYR | 0 | -0.052 | -0.039 | 13.555 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLN | 0 | 0.001 | 0.024 | 19.658 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | PHE | 0 | 0.013 | 0.001 | 22.686 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | MET | 0 | -0.015 | -0.003 | 25.390 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | THR | 0 | -0.008 | -0.015 | 27.715 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | THR | 0 | -0.015 | -0.008 | 30.174 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ASP | -1 | -0.922 | -0.958 | 23.894 | -12.875 | -12.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | GLU | -1 | -0.987 | -0.990 | 25.454 | -10.451 | -10.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ASP | -1 | -0.918 | -0.945 | 19.678 | -15.737 | -15.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | CYS | 0 | -0.098 | -0.049 | 19.393 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | SER | 0 | 0.031 | 0.015 | 20.198 | -0.619 | -0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | PRO | 0 | -0.032 | -0.031 | 18.946 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | CYS | 0 | -0.006 | 0.018 | 21.704 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ILE | 0 | 0.018 | 0.001 | 24.458 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | LEU | 0 | -0.025 | -0.024 | 26.312 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | PRO | 0 | -0.012 | -0.014 | 24.165 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ASP | -1 | -0.911 | -0.950 | 26.550 | -11.120 | -11.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | PHE | 0 | -0.055 | -0.022 | 29.511 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | GLN | 0 | -0.014 | -0.008 | 32.214 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | PRO | 0 | -0.004 | 0.005 | 34.195 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | THR | 0 | -0.005 | -0.006 | 37.131 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | PRO | 0 | -0.031 | -0.015 | 40.186 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | GLU | -1 | -0.918 | -0.953 | 40.874 | -7.501 | -7.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ILE | 0 | -0.036 | -0.023 | 42.887 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | PHE | 0 | -0.009 | -0.015 | 46.736 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ILE | 0 | 0.017 | 0.009 | 46.985 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | PRO | 0 | -0.036 | -0.024 | 49.928 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | GLY | 0 | 0.026 | 0.012 | 51.618 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | LYS | 1 | 0.918 | 0.966 | 42.012 | 7.325 | 7.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | VAL | 0 | 0.006 | 0.023 | 45.985 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ASN | 0 | -0.077 | -0.055 | 42.791 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | ASN | 0 | -0.001 | -0.007 | 42.510 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | LEU | 0 | 0.077 | 0.033 | 43.615 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | LEU | 0 | -0.002 | -0.008 | 46.523 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLU | -1 | -0.811 | -0.903 | 46.963 | -6.586 | -6.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ILE | 0 | -0.009 | -0.006 | 48.510 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ALA | 0 | -0.002 | -0.003 | 50.724 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLN | 0 | -0.058 | -0.022 | 52.143 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | VAL | 0 | -0.029 | 0.001 | 54.824 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | GLU | -1 | -0.900 | -0.947 | 57.047 | -5.060 | -5.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | SER | 0 | -0.060 | -0.031 | 58.457 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ILE | 0 | 0.013 | -0.002 | 60.536 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | LEU | 0 | 0.008 | 0.004 | 61.458 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | GLU | -1 | -0.840 | -0.870 | 62.227 | -5.038 | -5.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ALA | 0 | 0.026 | -0.003 | 64.895 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ASN | 0 | -0.044 | -0.012 | 67.436 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | ASN | 0 | 0.004 | -0.014 | 65.836 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ARG | 1 | 0.926 | 0.973 | 68.341 | 4.275 | 4.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | GLU | -1 | -0.851 | -0.931 | 70.289 | -4.603 | -4.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | GLY | 0 | -0.033 | -0.027 | 72.039 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | VAL | 0 | -0.096 | -0.025 | 71.187 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | GLU | -1 | -0.864 | -0.930 | 69.543 | -4.735 | -4.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | GLY | 0 | 0.010 | -0.010 | 67.704 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | VAL | 0 | -0.018 | -0.012 | 67.632 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | GLU | -1 | -0.921 | -0.959 | 69.233 | -4.277 | -4.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ARG | 1 | 0.843 | 0.896 | 65.054 | 4.850 | 4.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | TYR | 0 | -0.034 | -0.011 | 62.433 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | VAL | 0 | -0.031 | -0.009 | 68.652 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ILE | 0 | -0.007 | 0.008 | 70.000 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | PRO | 0 | 0.005 | 0.010 | 73.511 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | VAL | 0 | -0.006 | -0.016 | 77.069 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | SER | 0 | 0.029 | -0.005 | 79.655 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | VAL | 0 | -0.070 | -0.022 | 83.453 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | GLN | 0 | -0.071 | -0.030 | 83.718 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | ASP | -1 | -0.891 | -0.947 | 87.214 | -3.601 | -3.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | ALA | 0 | -0.024 | -0.004 | 86.705 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | LEU | 0 | -0.006 | -0.016 | 87.393 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | ASP | -1 | -0.869 | -0.935 | 83.650 | -3.806 | -3.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ALA | 0 | 0.025 | 0.033 | 82.090 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | GLN | 0 | -0.033 | -0.023 | 74.759 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ILE | 0 | -0.061 | -0.023 | 75.220 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | TYR | 0 | -0.006 | -0.027 | 67.836 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ALA | 0 | 0.031 | 0.016 | 70.586 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | LEU | 0 | -0.012 | 0.009 | 63.694 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ARG | 1 | 0.886 | 0.943 | 62.397 | 5.068 | 5.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | LEU | 0 | -0.020 | -0.013 | 59.293 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | GLU | -1 | -0.864 | -0.934 | 58.086 | -5.387 | -5.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | LEU | 0 | 0.018 | -0.012 | 53.030 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | GLY | 0 | -0.016 | 0.010 | 53.771 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | GLY | 0 | 0.038 | 0.010 | 54.474 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | SER | 0 | 0.004 | 0.003 | 55.914 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | GLY | 0 | 0.027 | 0.025 | 59.413 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | PRO | 0 | 0.012 | -0.001 | 60.058 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | LEU | 0 | 0.030 | 0.029 | 58.506 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | SER | 0 | -0.062 | -0.021 | 55.716 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | SER | 0 | -0.032 | -0.054 | 55.783 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | SER | 0 | 0.003 | 0.004 | 57.669 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | 0.030 | 0.010 | 53.703 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | LEU | 0 | 0.021 | 0.014 | 52.796 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | GLY | 0 | 0.013 | 0.006 | 52.944 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | THR | 0 | -0.054 | -0.046 | 52.124 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | LEU | 0 | 0.008 | 0.021 | 47.107 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ALA | 0 | 0.039 | 0.014 | 48.366 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | LYS | 1 | 0.808 | 0.893 | 49.228 | 5.795 | 5.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | HIS | 0 | 0.004 | 0.010 | 44.158 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | TYR | 0 | -0.014 | 0.001 | 41.689 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | THR | 0 | -0.010 | 0.000 | 43.202 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | GLN | 0 | 0.024 | 0.021 | 44.271 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | TRP | 0 | 0.032 | 0.002 | 47.326 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | SER | 0 | -0.006 | -0.020 | 49.589 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | GLY | 0 | 0.070 | 0.039 | 51.324 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | SER | 0 | -0.027 | -0.024 | 54.016 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | VAL | 0 | 0.018 | 0.010 | 56.719 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | GLU | -1 | -0.873 | -0.929 | 58.855 | -5.074 | -5.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ILE | 0 | 0.027 | 0.011 | 61.560 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | THR | 0 | 0.051 | 0.032 | 64.355 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | CYS | 0 | -0.084 | -0.029 | 66.775 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | MET | 0 | 0.041 | 0.026 | 69.936 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | PHE | 0 | -0.011 | -0.007 | 72.150 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | THR | 0 | -0.044 | -0.042 | 74.626 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | GLY | 0 | 0.019 | 0.013 | 77.314 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | THR | 0 | -0.029 | -0.024 | 80.994 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | PHE | 0 | 0.030 | -0.001 | 83.308 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | MET | 0 | -0.021 | 0.000 | 84.394 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | THR | 0 | -0.070 | -0.027 | 83.605 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | THR | 0 | 0.028 | 0.018 | 84.116 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | GLY | 0 | 0.072 | 0.015 | 83.220 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | LYS | 1 | 0.817 | 0.911 | 80.924 | 3.840 | 3.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | VAL | 0 | -0.006 | 0.007 | 75.988 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | LEU | 0 | -0.015 | 0.004 | 74.807 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | LEU | 0 | 0.019 | 0.000 | 70.944 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | ALA | 0 | 0.029 | 0.004 | 71.229 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | TYR | 0 | -0.024 | -0.031 | 62.007 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | THR | 0 | 0.003 | -0.005 | 67.223 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | PRO | 0 | 0.008 | -0.003 | 64.238 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | PRO | 0 | -0.021 | -0.007 | 60.688 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | GLY | 0 | 0.008 | 0.000 | 63.806 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | GLY | 0 | -0.009 | 0.001 | 65.469 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | ASP | -1 | -0.894 | -0.934 | 67.202 | -4.734 | -4.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | MET | 0 | -0.033 | -0.023 | 69.459 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | PRO | 0 | -0.035 | -0.012 | 70.658 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | ARG | 1 | 0.881 | 0.921 | 73.809 | 4.222 | 4.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | ASN | 0 | -0.021 | -0.009 | 77.100 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | ARG | 1 | 0.881 | 0.932 | 77.748 | 3.870 | 3.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | GLU | -1 | -0.884 | -0.953 | 78.523 | -3.968 | -3.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | GLU | -1 | -0.827 | -0.907 | 75.265 | -4.273 | -4.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | ALA | 0 | 0.020 | 0.005 | 74.040 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | MET | 0 | -0.076 | -0.025 | 73.849 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | LEU | 0 | -0.040 | -0.018 | 74.574 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | GLY | 0 | -0.014 | 0.010 | 70.750 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | THR | 0 | -0.053 | -0.025 | 66.484 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | HIS | 0 | -0.030 | -0.023 | 69.493 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | VAL | 0 | 0.013 | 0.015 | 70.024 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | ILE | 0 | -0.022 | -0.010 | 73.004 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | TRP | 0 | -0.013 | -0.007 | 73.831 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | ASP | -1 | -0.819 | -0.911 | 76.893 | -3.859 | -3.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | PHE | 0 | -0.017 | 0.000 | 77.344 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | GLY | 0 | 0.042 | 0.005 | 79.784 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | LEU | 0 | -0.047 | -0.031 | 79.793 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | GLN | 0 | -0.012 | 0.011 | 74.801 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | SER | 0 | 0.046 | 0.020 | 73.960 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | SER | 0 | 0.004 | -0.005 | 70.727 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | ILE | 0 | -0.039 | -0.003 | 71.326 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | THR | 0 | 0.015 | -0.003 | 65.288 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | LEU | 0 | -0.042 | -0.017 | 66.624 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | VAL | 0 | 0.006 | -0.004 | 62.054 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | ILE | 0 | 0.004 | 0.007 | 61.114 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | PRO | 0 | 0.004 | -0.011 | 60.586 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | TRP | 0 | 0.002 | 0.014 | 52.603 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | ILE | 0 | 0.006 | 0.014 | 58.066 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | SER | 0 | -0.006 | -0.010 | 54.421 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | ALA | 0 | -0.003 | 0.001 | 56.631 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | SER | 0 | 0.010 | 0.004 | 51.284 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | HIS | 0 | -0.010 | 0.010 | 49.161 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | PHE | 0 | -0.021 | -0.016 | 46.267 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | ARG | 1 | 0.791 | 0.920 | 49.911 | 5.713 | 5.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | GLY | 0 | 0.026 | 0.019 | 49.235 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | VAL | 0 | -0.045 | -0.042 | 49.118 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | SER | 0 | -0.012 | 0.001 | 50.248 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | ASN | 0 | 0.041 | 0.001 | 52.137 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | ASP | -1 | -0.860 | -0.943 | 50.775 | -6.192 | -6.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | ASP | -1 | -0.834 | -0.896 | 53.352 | -5.546 | -5.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | VAL | 0 | -0.037 | -0.002 | 50.584 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | LEU | 0 | -0.062 | -0.038 | 46.509 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | ASN | 0 | -0.045 | -0.013 | 51.149 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | TYR | 0 | -0.010 | -0.011 | 46.721 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | GLN | 0 | 0.011 | -0.004 | 53.507 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | TYR | 0 | -0.027 | -0.011 | 52.728 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | TYR | 0 | -0.039 | -0.023 | 48.883 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | ALA | 0 | 0.021 | 0.023 | 55.327 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | ALA | 0 | 0.024 | -0.006 | 57.775 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | GLY | 0 | 0.011 | 0.031 | 59.787 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | HIS | 0 | -0.011 | -0.020 | 63.565 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | VAL | 0 | -0.001 | -0.001 | 64.981 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | THR | 0 | -0.001 | 0.008 | 67.642 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | ILE | 0 | -0.010 | -0.004 | 70.620 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | TRP | 0 | 0.042 | 0.022 | 73.999 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | TYR | 0 | 0.047 | 0.022 | 77.790 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | GLN | 0 | 0.025 | 0.009 | 80.094 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | THR | 0 | -0.074 | -0.051 | 81.971 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | ASN | 0 | 0.012 | 0.014 | 84.943 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | MET | 0 | 0.013 | 0.030 | 82.891 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | VAL | 0 | -0.016 | -0.015 | 84.888 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | ILE | 0 | -0.005 | -0.002 | 87.311 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | PRO | 0 | -0.001 | 0.010 | 89.728 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | PRO | 0 | 0.016 | -0.015 | 92.522 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | GLY | 0 | -0.008 | -0.003 | 93.923 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | PHE | 0 | -0.018 | -0.004 | 87.923 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | PRO | 0 | 0.017 | 0.000 | 85.344 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | ASN | 0 | 0.027 | 0.016 | 86.766 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | THR | 0 | -0.007 | -0.009 | 81.209 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | ALA | 0 | -0.013 | -0.002 | 80.226 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | GLY | 0 | 0.060 | 0.022 | 76.463 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | ILE | 0 | -0.038 | -0.002 | 71.621 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | ILE | 0 | 0.023 | 0.028 | 68.233 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | MET | 0 | -0.020 | -0.009 | 66.455 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | MET | 0 | -0.018 | -0.009 | 63.790 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | ILE | 0 | -0.019 | -0.015 | 59.216 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | ALA | 0 | 0.066 | 0.055 | 57.575 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | ALA | 0 | 0.000 | -0.004 | 53.929 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | GLN | 0 | 0.012 | -0.005 | 55.901 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | PRO | 0 | 0.013 | -0.016 | 53.419 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | ASN | 0 | -0.046 | -0.019 | 52.310 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | PHE | 0 | -0.024 | 0.002 | 50.679 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | SER | 0 | -0.021 | -0.011 | 46.390 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | PHE | 0 | 0.039 | 0.019 | 46.144 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | ARG | 1 | 0.863 | 0.918 | 42.039 | 7.124 | 7.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | ILE | 0 | 0.015 | 0.007 | 39.458 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | GLN | 0 | 0.035 | 0.022 | 39.297 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | LYS | 1 | 0.810 | 0.908 | 40.603 | 6.544 | 6.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | ASP | -1 | -0.880 | -0.937 | 41.186 | -7.656 | -7.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | ARG | 1 | 0.826 | 0.888 | 43.843 | 6.457 | 6.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | GLU | -1 | -0.916 | -0.963 | 47.553 | -6.151 | -6.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | ASP | -1 | -0.814 | -0.885 | 49.789 | -6.055 | -6.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | MET | 0 | -0.063 | -0.023 | 48.016 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | THR | 0 | 0.013 | 0.016 | 47.994 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | GLN | 0 | 0.029 | 0.003 | 44.176 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | THR | 0 | -0.020 | -0.015 | 48.240 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | ALA | 0 | -0.035 | -0.015 | 48.197 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | ILE | 0 | -0.005 | -0.003 | 42.730 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | LEU | 0 | -0.007 | -0.004 | 46.530 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | GLN | -1 | -0.974 | -0.970 | 47.055 | -6.345 | -6.345 | 0.000 | 0.000 | 0.000 | 0.000 |