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: JQNK9
Calculation Name: 1BGF-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1BGF
Chain ID: A
UniProt ID: P42228
Base Structure: X-ray
Registration Date: 2023-09-23
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 124 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1100406.831953 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1049523.211324 |
| FMO2-HF: Total energy | -50883.62063 |
| FMO2-MP2: Total energy | -51031.693377 |
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:0:GLY)
Summations of interaction energy for
fragment #1(A:0: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. |
| 0.925 | 2.252 | -0.027 | -0.647 | -0.651 | 0 |
Interaction energy analysis for fragmet #1(A:0: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 | 2 | SER | 0 | 0.002 | 0.007 | 3.773 | -0.023 | 1.304 | -0.027 | -0.647 | -0.651 | 0.000 |
| 4 | A | 3 | GLN | 0 | -0.041 | -0.042 | 6.939 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 4 | TRP | 0 | -0.031 | -0.036 | 9.638 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 5 | ASN | 0 | -0.032 | -0.016 | 6.165 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 6 | GLN | 0 | 0.042 | 0.008 | 6.756 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 7 | VAL | 0 | 0.010 | 0.006 | 9.781 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 8 | GLN | 0 | -0.063 | -0.040 | 11.302 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 9 | GLN | 0 | -0.075 | -0.025 | 9.160 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 10 | LEU | 0 | -0.043 | 0.007 | 12.464 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 11 | GLU | -1 | -0.933 | -0.964 | 15.726 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 12 | ILE | 0 | 0.072 | 0.018 | 18.897 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 13 | LYS | 1 | 0.924 | 0.944 | 20.604 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 14 | PHE | 0 | 0.016 | 0.017 | 17.833 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 15 | LEU | 0 | -0.010 | 0.000 | 19.795 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 16 | GLU | -1 | -0.964 | -0.983 | 22.054 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 17 | GLN | 0 | -0.044 | -0.033 | 23.335 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 18 | VAL | 0 | 0.003 | -0.003 | 19.959 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 19 | ASP | -1 | -0.939 | -0.958 | 23.401 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 20 | GLN | 0 | 0.044 | 0.016 | 26.214 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 21 | PHE | 0 | -0.089 | -0.045 | 23.364 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 22 | TYR | 0 | -0.035 | -0.016 | 19.165 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 23 | ASP | -1 | -0.729 | -0.873 | 25.605 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 24 | ASP | -1 | -0.955 | -0.978 | 27.942 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 25 | ASN | 0 | -0.171 | -0.095 | 28.082 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 26 | PHE | 0 | -0.012 | -0.032 | 18.909 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 27 | PRO | 0 | 0.076 | 0.065 | 24.227 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 28 | MET | 0 | 0.067 | 0.016 | 19.925 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 29 | GLU | -1 | -0.870 | -0.949 | 19.925 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 30 | ILE | 0 | -0.020 | -0.011 | 19.954 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 31 | ARG | 1 | 0.742 | 0.859 | 12.681 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 32 | HIS | 0 | 0.007 | 0.007 | 15.041 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 33 | LEU | 0 | -0.047 | -0.030 | 14.934 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 34 | LEU | 0 | -0.041 | -0.011 | 15.777 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 35 | ALA | 0 | 0.015 | 0.027 | 11.928 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 36 | GLN | 0 | 0.015 | -0.011 | 7.682 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 37 | TRP | 0 | 0.043 | 0.034 | 11.573 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 38 | ILE | 0 | 0.029 | 0.003 | 15.077 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 39 | GLU | -1 | -0.729 | -0.871 | 9.828 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 40 | THR | 0 | -0.059 | -0.020 | 12.733 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 41 | GLN | 0 | -0.075 | -0.039 | 14.328 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 42 | ASP | -1 | -0.847 | -0.919 | 17.759 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 43 | TRP | 0 | -0.038 | -0.036 | 18.001 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 44 | GLU | -1 | -0.837 | -0.937 | 19.298 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 45 | VAL | 0 | -0.026 | -0.001 | 22.968 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 46 | ALA | 0 | -0.045 | -0.021 | 24.243 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 47 | SER | 0 | -0.061 | -0.030 | 25.742 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 48 | ASN | 0 | -0.039 | -0.019 | 27.583 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 49 | ASN | 0 | 0.034 | 0.012 | 28.856 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 50 | GLU | -1 | -0.851 | -0.929 | 29.933 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 51 | THR | 0 | -0.003 | 0.003 | 30.810 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 52 | MET | 0 | -0.022 | -0.018 | 24.271 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 53 | ALA | 0 | 0.022 | 0.018 | 26.852 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 54 | THR | 0 | -0.031 | -0.012 | 27.770 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 55 | ILE | 0 | -0.010 | -0.006 | 25.533 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 56 | LEU | 0 | 0.010 | 0.007 | 21.892 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 57 | LEU | 0 | 0.017 | 0.024 | 24.195 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 58 | GLN | 0 | 0.002 | -0.015 | 26.601 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 59 | ASN | 0 | 0.009 | -0.007 | 22.748 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 60 | LEU | 0 | 0.007 | 0.024 | 21.550 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 61 | LEU | 0 | -0.039 | -0.038 | 23.367 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 62 | ILE | 0 | 0.004 | 0.018 | 23.868 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 63 | GLN | 0 | 0.015 | -0.001 | 18.938 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 64 | LEU | 0 | -0.005 | 0.003 | 21.951 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 65 | ASP | -1 | -0.847 | -0.933 | 23.812 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 66 | GLU | -1 | -0.965 | -0.967 | 20.629 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 67 | GLN | 0 | -0.030 | -0.017 | 17.979 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 68 | LEU | 0 | -0.029 | -0.018 | 22.120 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 69 | GLY | 0 | 0.006 | 0.017 | 25.504 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 70 | ARG | 1 | 0.918 | 0.960 | 15.649 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 71 | VAL | 0 | 0.037 | 0.012 | 22.475 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 72 | SER | 0 | -0.059 | -0.041 | 24.545 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 73 | LYS | 1 | 0.909 | 0.965 | 25.147 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 74 | GLU | -1 | -0.908 | -0.963 | 20.576 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 75 | LYS | 1 | 0.905 | 0.960 | 25.396 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 76 | ASN | 0 | 0.051 | 0.035 | 22.944 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 77 | LEU | 0 | 0.014 | -0.017 | 26.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 78 | LEU | 0 | 0.035 | 0.028 | 26.248 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 79 | LEU | 0 | 0.066 | 0.025 | 21.612 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 80 | ILE | 0 | 0.000 | 0.016 | 26.014 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 81 | HIS | 0 | -0.076 | -0.041 | 28.519 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 82 | ASN | 0 | 0.005 | -0.009 | 26.935 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 83 | LEU | 0 | 0.055 | 0.020 | 23.227 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 84 | LYS | 1 | 0.919 | 0.968 | 27.349 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 85 | ARG | 1 | 0.905 | 0.957 | 30.783 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 86 | ILE | 0 | 0.083 | 0.052 | 25.437 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 87 | ARG | 1 | 0.904 | 0.951 | 29.096 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 88 | LYS | 1 | 0.910 | 0.958 | 29.878 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 89 | VAL | 0 | 0.019 | 0.015 | 30.944 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 90 | LEU | 0 | 0.050 | 0.012 | 25.834 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 91 | GLN | 0 | -0.021 | -0.010 | 30.303 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 92 | GLY | 0 | 0.013 | 0.013 | 33.015 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 93 | LYS | 1 | 0.908 | 0.960 | 30.427 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 94 | PHE | 0 | -0.045 | -0.031 | 31.346 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 95 | HIS | 0 | -0.061 | -0.030 | 32.771 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 96 | GLY | 0 | -0.013 | 0.010 | 35.347 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 97 | ASN | 0 | 0.007 | -0.006 | 33.737 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 98 | PRO | 0 | 0.063 | 0.023 | 29.919 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 99 | MET | 0 | 0.041 | 0.016 | 28.854 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 100 | HIS | 0 | -0.024 | -0.002 | 28.811 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 101 | VAL | 0 | 0.007 | 0.006 | 25.367 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 102 | ALA | 0 | -0.001 | 0.012 | 24.442 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 103 | VAL | 0 | 0.027 | 0.036 | 24.229 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 104 | VAL | 0 | -0.037 | -0.011 | 24.792 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 105 | ILE | 0 | -0.010 | -0.001 | 19.691 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 106 | SER | 0 | 0.020 | -0.010 | 20.432 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 107 | ASN | 0 | -0.077 | -0.050 | 20.885 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 108 | CYS | 0 | 0.011 | 0.022 | 20.154 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 109 | LEU | 0 | 0.041 | 0.020 | 14.938 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 110 | ARG | 1 | 0.930 | 0.953 | 16.918 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 111 | GLU | -1 | -0.775 | -0.866 | 19.242 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 112 | GLU | -1 | -0.755 | -0.845 | 14.803 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 113 | ARG | 1 | 0.931 | 0.977 | 14.400 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 114 | ARG | 1 | 0.782 | 0.883 | 16.152 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 115 | ILE | 0 | -0.010 | -0.012 | 17.995 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 116 | LEU | 0 | -0.028 | -0.023 | 11.860 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 117 | ALA | 0 | -0.039 | -0.008 | 15.593 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 118 | ALA | 0 | -0.056 | -0.029 | 17.333 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 119 | ALA | 0 | -0.018 | 0.011 | 16.794 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 120 | ASN | 0 | -0.013 | -0.011 | 18.577 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 121 | MET | 0 | 0.002 | -0.007 | 11.960 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 122 | PRO | 0 | -0.035 | 0.003 | 16.926 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 123 | ILE | 0 | 0.011 | 0.003 | 17.083 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |