FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2026-04-18
All entries: 88827
Number of unique PDB entries: 32070
FMODB ID: 2RGVR
Calculation Name: 4PDB-A-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4PDB
Chain ID: A
UniProt ID: Q81VR6
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 | 129 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1117171.829862 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1066798.995359 |
| FMO2-HF: Total energy | -50372.834503 |
| FMO2-MP2: Total energy | -50521.348633 |
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:27:THR)
Summations of interaction energy for
fragment #1(A:27:THR)
| 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. |
| 143.739 | 147.094 | 0.028 | -1.353 | -2.029 | 0 |
Interaction energy analysis for fragmet #1(A:27:THR)
| 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 | 29 | PRO | 0 | 0.065 | 0.032 | 3.282 | 4.646 | 7.449 | 0.030 | -1.257 | -1.576 | 0.000 |
| 4 | A | 30 | ILE | 0 | 0.014 | 0.027 | 5.554 | 3.861 | 3.956 | -0.001 | -0.004 | -0.090 | 0.000 |
| 6 | A | 32 | ASP | -1 | -0.876 | -0.932 | 4.271 | -45.323 | -45.050 | 0.000 | -0.048 | -0.224 | 0.000 |
| 80 | A | 106 | PRO | 0 | -0.032 | -0.026 | 4.411 | 2.782 | 2.966 | -0.001 | -0.044 | -0.139 | 0.000 |
| 5 | A | 31 | ALA | 0 | 0.005 | 0.006 | 5.956 | 3.166 | 3.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 33 | MET | 0 | -0.026 | -0.002 | 7.274 | 3.112 | 3.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 34 | LEU | 0 | 0.011 | -0.008 | 10.703 | 1.761 | 1.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 35 | THR | 0 | -0.019 | -0.018 | 9.332 | 2.123 | 2.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 36 | ARG | 1 | 0.907 | 0.953 | 8.886 | 25.447 | 25.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 37 | ILE | 0 | 0.027 | 0.016 | 13.309 | 1.275 | 1.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 38 | ARG | 1 | 0.893 | 0.946 | 11.610 | 22.744 | 22.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 39 | ASN | 0 | 0.006 | -0.010 | 13.338 | 1.098 | 1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 40 | ALA | 0 | 0.036 | 0.015 | 16.830 | 0.885 | 0.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 41 | ASN | 0 | 0.028 | 0.009 | 19.125 | 1.255 | 1.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 42 | MET | 0 | -0.044 | -0.007 | 19.361 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 43 | VAL | 0 | -0.013 | 0.002 | 20.409 | 0.684 | 0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 44 | ARG | 1 | 0.897 | 0.946 | 23.113 | 11.070 | 11.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 45 | HIS | 0 | -0.017 | -0.002 | 21.365 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 46 | GLU | -1 | -0.841 | -0.922 | 23.980 | -11.276 | -11.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 47 | LYS | 1 | 0.929 | 0.965 | 22.025 | 11.760 | 11.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 48 | LEU | 0 | -0.027 | 0.000 | 15.262 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 49 | GLU | -1 | -0.771 | -0.874 | 16.155 | -14.334 | -14.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 50 | VAL | 0 | -0.055 | -0.028 | 11.252 | -1.527 | -1.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 51 | PRO | 0 | 0.050 | 0.035 | 8.543 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 52 | ALA | 0 | 0.008 | 0.021 | 11.265 | -1.106 | -1.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 53 | SER | 0 | 0.016 | -0.008 | 10.522 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 54 | LYS | 1 | 0.943 | 0.971 | 12.878 | 16.267 | 16.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 55 | ILE | 0 | 0.086 | 0.046 | 11.136 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 56 | LYS | 1 | 0.836 | 0.914 | 8.246 | 26.544 | 26.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 57 | LYS | 1 | 0.984 | 1.001 | 13.598 | 15.426 | 15.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 58 | GLU | -1 | -0.850 | -0.937 | 17.184 | -16.312 | -16.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 59 | ILE | 0 | -0.005 | -0.008 | 13.433 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 60 | ALA | 0 | 0.015 | 0.011 | 17.147 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 61 | GLU | -1 | -0.880 | -0.960 | 18.775 | -12.926 | -12.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 62 | LEU | 0 | -0.073 | -0.014 | 20.481 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 63 | LEU | 0 | 0.011 | 0.003 | 17.933 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 64 | LYS | 1 | 0.866 | 0.928 | 22.224 | 11.660 | 11.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 65 | ARG | 1 | 0.885 | 0.941 | 23.664 | 12.626 | 12.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 66 | GLU | -1 | -0.894 | -0.959 | 24.853 | -11.126 | -11.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 67 | GLY | 0 | -0.031 | 0.005 | 26.914 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 68 | PHE | 0 | 0.053 | 0.012 | 22.816 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 69 | ILE | 0 | -0.065 | -0.027 | 20.569 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 70 | ARG | 1 | 0.914 | 0.964 | 24.079 | 11.027 | 11.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 71 | ASP | -1 | -0.835 | -0.924 | 24.715 | -11.014 | -11.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 72 | VAL | 0 | -0.041 | -0.022 | 18.981 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 73 | GLU | -1 | -0.829 | -0.888 | 21.424 | -11.493 | -11.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 74 | TYR | 0 | -0.088 | -0.056 | 17.249 | -1.221 | -1.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 75 | ILE | 0 | -0.021 | -0.011 | 19.406 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 76 | GLU | -1 | -0.844 | -0.924 | 19.198 | -13.918 | -13.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 77 | ASP | -1 | -0.773 | -0.891 | 15.872 | -16.167 | -16.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 78 | ASN | 0 | -0.044 | -0.030 | 19.539 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 79 | LYS | 1 | 0.872 | 0.941 | 14.318 | 14.406 | 14.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 80 | GLN | 0 | -0.057 | -0.039 | 9.161 | -1.171 | -1.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 81 | GLY | 0 | 0.071 | 0.055 | 14.470 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 82 | ILE | 0 | -0.043 | -0.025 | 13.939 | -1.604 | -1.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 83 | LEU | 0 | -0.030 | -0.013 | 14.724 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 84 | ARG | 1 | 0.793 | 0.880 | 16.453 | 12.332 | 12.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 85 | ILE | 0 | -0.017 | -0.012 | 16.050 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 86 | PHE | 0 | 0.011 | -0.003 | 19.942 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 87 | LEU | 0 | -0.014 | -0.005 | 19.769 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 88 | LYS | 1 | 0.881 | 0.924 | 23.750 | 11.094 | 11.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 89 | TYR | 0 | -0.040 | -0.036 | 24.009 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 90 | GLY | 0 | 0.029 | 0.015 | 29.220 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 91 | ALA | 0 | -0.014 | -0.012 | 32.384 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 92 | ASN | 0 | 0.031 | 0.010 | 35.267 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 93 | ASN | 0 | -0.020 | -0.012 | 31.038 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 94 | GLU | -1 | -0.916 | -0.935 | 29.808 | -9.932 | -9.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 95 | ARG | 1 | 0.829 | 0.898 | 23.859 | 12.165 | 12.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 96 | VAL | 0 | 0.017 | 0.016 | 26.679 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 97 | ILE | 0 | -0.036 | 0.003 | 20.059 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 98 | THR | 0 | 0.003 | -0.015 | 23.518 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 99 | GLY | 0 | -0.065 | -0.047 | 19.663 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 100 | LEU | 0 | 0.027 | 0.020 | 15.435 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 101 | LYS | 1 | 0.904 | 0.961 | 14.581 | 17.223 | 17.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 102 | ARG | 1 | 0.819 | 0.887 | 8.132 | 32.348 | 32.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 103 | ILE | 0 | -0.040 | -0.013 | 12.224 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 104 | SER | 0 | -0.050 | -0.036 | 12.322 | -1.059 | -1.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 105 | LYS | 1 | 0.958 | 0.963 | 7.038 | 30.112 | 30.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 107 | GLY | 0 | -0.016 | -0.001 | 6.731 | -1.404 | -1.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 108 | LEU | 0 | -0.006 | -0.001 | 8.696 | 2.632 | 2.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 109 | ARG | 1 | 0.886 | 0.950 | 8.150 | 28.467 | 28.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 110 | VAL | 0 | 0.025 | 0.010 | 12.959 | 1.157 | 1.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 111 | TYR | 0 | 0.008 | -0.004 | 15.001 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 112 | ALA | 0 | 0.017 | 0.021 | 19.039 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 113 | LYS | 1 | 0.993 | 0.991 | 22.511 | 11.086 | 11.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 114 | ALA | 0 | 0.029 | 0.004 | 26.076 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 115 | ASP | -1 | -0.882 | -0.948 | 28.378 | -10.513 | -10.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 116 | GLU | -1 | -0.939 | -0.959 | 25.448 | -11.257 | -11.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 117 | VAL | 0 | -0.064 | -0.015 | 23.492 | -0.647 | -0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 118 | PRO | 0 | 0.023 | 0.008 | 21.122 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 119 | ARG | 1 | 0.976 | 0.988 | 24.249 | 10.348 | 10.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 120 | VAL | 0 | -0.005 | 0.006 | 21.824 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 121 | LEU | 0 | 0.035 | 0.009 | 24.791 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 122 | ASN | 0 | -0.016 | -0.019 | 27.579 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 123 | GLY | 0 | -0.012 | 0.003 | 28.639 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 124 | LEU | 0 | -0.010 | 0.003 | 29.477 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 125 | GLY | 0 | -0.012 | 0.005 | 24.969 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 126 | ILE | 0 | 0.002 | 0.004 | 21.832 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 127 | ALA | 0 | -0.020 | -0.021 | 20.605 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 128 | LEU | 0 | -0.030 | -0.008 | 17.303 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 129 | VAL | 0 | 0.006 | -0.008 | 18.452 | -1.005 | -1.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 130 | SER | 0 | -0.015 | -0.001 | 16.317 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 131 | THR | 0 | 0.055 | 0.015 | 18.639 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 132 | SER | 0 | -0.010 | -0.005 | 21.296 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 133 | LYS | 1 | 0.894 | 0.931 | 23.283 | 11.767 | 11.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 134 | GLY | 0 | 0.059 | 0.047 | 20.948 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 135 | VAL | 0 | -0.025 | -0.017 | 17.005 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 136 | MET | 0 | -0.043 | 0.004 | 20.291 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 137 | THR | 0 | 0.034 | 0.003 | 22.298 | -0.603 | -0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 138 | ASP | -1 | -0.735 | -0.874 | 23.900 | -12.051 | -12.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 139 | LYS | 1 | 0.922 | 0.971 | 25.354 | 10.161 | 10.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 140 | ASP | -1 | -0.782 | -0.883 | 26.660 | -11.170 | -11.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 141 | ALA | 0 | -0.016 | -0.014 | 24.922 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 142 | ARG | 1 | 0.751 | 0.857 | 26.711 | 11.847 | 11.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 143 | GLN | 0 | -0.052 | -0.021 | 30.020 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 144 | LEU | 0 | -0.024 | -0.028 | 28.190 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 145 | GLN | 0 | -0.045 | -0.006 | 31.161 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 146 | THR | 0 | -0.027 | -0.015 | 25.176 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 147 | GLY | 0 | 0.030 | 0.013 | 24.951 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 148 | GLY | 0 | -0.004 | -0.019 | 21.011 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 149 | GLU | -1 | -0.852 | -0.873 | 12.726 | -24.384 | -24.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 150 | VAL | 0 | 0.030 | 0.009 | 17.208 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 151 | VAL | 0 | -0.002 | -0.004 | 13.098 | -1.528 | -1.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 152 | ALA | 0 | -0.001 | -0.021 | 13.387 | -2.070 | -2.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 153 | TYR | 0 | 0.002 | 0.005 | 15.695 | 1.077 | 1.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 154 | VAL | 0 | 0.001 | -0.012 | 17.766 | -1.047 | -1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 155 | TRP | -1 | -0.729 | -0.819 | 18.666 | -13.094 | -13.094 | 0.000 | 0.000 | 0.000 | 0.000 |