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: Z78MN
Calculation Name: 1VLA-A-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1VLA
Chain ID: A
UniProt ID: Q9X021
Base Structure: X-ray
Registration Date: 2025-10-03
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 | 144 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1280759.287084 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1220121.595213 |
| FMO2-HF: Total energy | -60637.691871 |
| FMO2-MP2: Total energy | -60808.529797 |
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:-5:HIS)
Summations of interaction energy for
fragment #1(A:-5:HIS)
| 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. |
| 2.123 | 3.495 | -0.02 | -0.461 | -0.892 | 0 |
Interaction energy analysis for fragmet #1(A:-5:HIS)
| 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 | HIS | 0 | 0.044 | 0.027 | 3.795 | 1.841 | 3.213 | -0.020 | -0.461 | -0.892 | 0.000 |
| 4 | A | -2 | HIS | 0 | -0.038 | -0.019 | 5.621 | 5.019 | 5.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | -1 | HIS | 0 | 0.023 | 0.015 | 8.710 | 2.201 | 2.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 0 | HIS | 0 | -0.003 | -0.014 | 12.270 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 1 | MET | 0 | -0.008 | -0.007 | 15.399 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 2 | GLN | 0 | 0.017 | 0.018 | 19.156 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 3 | ALA | 0 | 0.008 | 0.008 | 22.328 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 4 | ARG | 1 | 0.872 | 0.928 | 25.972 | 10.146 | 10.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 5 | TRP | 0 | -0.006 | -0.002 | 28.670 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 6 | ILE | 0 | -0.067 | -0.048 | 32.032 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 7 | GLY | 0 | 0.050 | 0.042 | 34.945 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 8 | ASN | 0 | -0.032 | -0.025 | 37.758 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 9 | MET | 0 | 0.017 | 0.020 | 36.824 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 10 | MET | 0 | -0.020 | 0.012 | 34.933 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 11 | PHE | 0 | -0.027 | -0.027 | 29.407 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 12 | HIS | 0 | 0.005 | 0.001 | 28.575 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 13 | VAL | 0 | -0.008 | -0.002 | 23.865 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 14 | ARG | 1 | 0.855 | 0.931 | 24.068 | 11.735 | 11.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 15 | THR | 0 | -0.018 | -0.032 | 21.568 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 16 | ASP | -1 | -0.867 | -0.926 | 16.120 | -17.873 | -17.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 17 | SER | 0 | -0.008 | -0.006 | 18.913 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 18 | ASN | 0 | -0.020 | -0.006 | 20.696 | 1.124 | 1.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 19 | HIS | 0 | -0.018 | -0.003 | 23.495 | 0.908 | 0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 20 | ASP | -1 | -0.836 | -0.901 | 25.845 | -10.806 | -10.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 21 | VAL | 0 | -0.009 | -0.003 | 26.570 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 22 | LEU | 0 | 0.012 | 0.001 | 29.158 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 23 | MET | 0 | -0.020 | -0.006 | 27.660 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 24 | ASP | -1 | -0.751 | -0.865 | 32.969 | -8.052 | -8.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 25 | THR | 0 | -0.065 | -0.050 | 36.417 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 26 | LYS | 1 | 0.967 | 0.980 | 39.089 | 7.122 | 7.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 27 | GLU | -1 | -0.822 | -0.891 | 42.750 | -6.892 | -6.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 28 | GLU | -1 | -0.871 | -0.940 | 45.090 | -6.860 | -6.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 29 | VAL | 0 | -0.073 | -0.039 | 40.820 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 30 | GLY | 0 | 0.020 | 0.012 | 41.322 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 31 | GLY | 0 | -0.034 | -0.024 | 40.285 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 32 | LYS | 1 | 0.792 | 0.861 | 40.755 | 7.262 | 7.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 33 | ASP | -1 | -0.843 | -0.885 | 41.224 | -7.462 | -7.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 34 | ALA | 0 | 0.017 | 0.014 | 40.140 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 35 | ALA | 0 | -0.049 | -0.030 | 35.054 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 36 | PRO | 0 | 0.038 | 0.022 | 33.928 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 37 | ARG | 1 | 0.822 | 0.891 | 34.648 | 7.927 | 7.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 38 | PRO | 0 | 0.044 | -0.002 | 29.809 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 39 | LEU | 0 | -0.021 | -0.010 | 30.116 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 40 | GLU | -1 | -0.796 | -0.889 | 31.689 | -8.740 | -8.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 41 | LEU | 0 | 0.009 | 0.019 | 28.847 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 42 | VAL | 0 | -0.022 | -0.003 | 26.327 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 43 | LEU | 0 | -0.007 | -0.007 | 27.846 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 44 | THR | 0 | 0.003 | -0.016 | 30.315 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 45 | GLY | 0 | 0.018 | 0.012 | 26.145 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 46 | LEU | 0 | -0.029 | -0.008 | 24.586 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 47 | MET | 0 | 0.014 | 0.007 | 26.833 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 48 | GLY | 0 | 0.019 | 0.015 | 27.335 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 49 | CYS | 0 | -0.070 | -0.041 | 23.080 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 50 | THR | 0 | 0.017 | 0.008 | 24.716 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 51 | GLY | 0 | 0.069 | 0.027 | 26.950 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 52 | MET | 0 | -0.031 | -0.021 | 24.815 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 53 | ASP | -1 | -0.791 | -0.845 | 23.138 | -13.541 | -13.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 54 | VAL | 0 | 0.010 | 0.005 | 25.773 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 55 | VAL | 0 | 0.022 | 0.018 | 29.214 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 56 | SER | 0 | -0.057 | -0.027 | 24.040 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 57 | ILE | 0 | -0.029 | -0.022 | 25.647 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 58 | LEU | 0 | 0.074 | 0.028 | 28.420 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 59 | ARG | 1 | 0.973 | 0.996 | 28.549 | 10.751 | 10.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 60 | LYS | 1 | 0.927 | 0.965 | 24.446 | 12.221 | 12.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 61 | MET | 0 | -0.076 | -0.040 | 29.305 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 62 | LYS | 1 | 0.877 | 0.946 | 32.291 | 9.514 | 9.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 63 | VAL | 0 | 0.065 | 0.025 | 34.672 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 64 | ILE | 0 | -0.026 | 0.002 | 32.604 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 65 | ASP | -1 | -0.888 | -0.938 | 35.981 | -8.287 | -8.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 66 | GLN | 0 | -0.002 | -0.001 | 38.693 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 67 | MET | 0 | -0.070 | -0.021 | 34.741 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 68 | LYS | 0 | -0.034 | 0.002 | 39.741 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 69 | ASP | -1 | -0.838 | -0.911 | 39.984 | -7.540 | -7.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 70 | PHE | 0 | -0.084 | -0.059 | 31.882 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 71 | ARG | 1 | 0.754 | 0.862 | 36.547 | 7.519 | 7.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 72 | ILE | 0 | -0.014 | -0.002 | 31.295 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 73 | GLU | -1 | -0.806 | -0.889 | 35.554 | -7.639 | -7.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 74 | ILE | 0 | -0.024 | -0.023 | 31.501 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 75 | GLU | -1 | -0.830 | -0.897 | 35.602 | -7.644 | -7.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 76 | TYR | 0 | -0.029 | -0.038 | 34.825 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 77 | GLU | -1 | -0.890 | -0.943 | 36.556 | -7.494 | -7.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 78 | ARG | 1 | 0.891 | 0.939 | 32.387 | 9.042 | 9.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 79 | THR | 0 | 0.025 | 0.026 | 36.455 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 80 | GLU | -1 | -0.836 | -0.925 | 37.888 | -7.673 | -7.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 81 | GLU | -1 | -0.945 | -0.968 | 39.740 | -7.589 | -7.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 82 | HIS | 0 | -0.025 | -0.008 | 35.812 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 83 | PRO | 0 | 0.015 | 0.002 | 32.048 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 84 | ARG | 1 | 0.849 | 0.927 | 34.049 | 8.161 | 8.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 85 | ILE | 0 | -0.010 | 0.000 | 30.860 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 86 | PHE | 0 | 0.035 | 0.007 | 30.624 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 87 | THR | 0 | 0.014 | 0.005 | 32.970 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 88 | LYS | 1 | 0.949 | 0.988 | 35.304 | 7.833 | 7.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 89 | VAL | 0 | 0.058 | 0.018 | 30.812 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 90 | HIS | 1 | 0.767 | 0.870 | 33.833 | 8.309 | 8.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 91 | LEU | 0 | 0.012 | 0.001 | 30.285 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 92 | LYS | 1 | 0.876 | 0.935 | 34.650 | 7.643 | 7.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 93 | TYR | 0 | -0.022 | -0.037 | 29.483 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 94 | ILE | 0 | -0.006 | 0.004 | 36.117 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 95 | PHE | 0 | 0.002 | -0.018 | 34.370 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 96 | LYS | 1 | 0.860 | 0.950 | 40.024 | 7.336 | 7.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 97 | PHE | 0 | 0.002 | -0.030 | 37.353 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 98 | ASP | -1 | -0.889 | -0.933 | 43.200 | -6.639 | -6.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 99 | GLY | 0 | 0.001 | 0.000 | 45.389 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 100 | GLU | -1 | -0.868 | -0.927 | 45.441 | -6.894 | -6.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 101 | PRO | 0 | -0.009 | -0.001 | 41.898 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 102 | PRO | 0 | 0.018 | 0.025 | 38.352 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 103 | LYS | 1 | 0.873 | 0.919 | 38.214 | 6.869 | 6.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 104 | ASP | -1 | -0.834 | -0.910 | 37.426 | -8.272 | -8.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 105 | LYS | 1 | 0.805 | 0.889 | 34.267 | 8.464 | 8.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 106 | VAL | 0 | 0.018 | 0.017 | 33.337 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 107 | GLU | -1 | -0.889 | -0.944 | 33.705 | -8.551 | -8.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 108 | LYS | 1 | 0.927 | 0.970 | 28.306 | 10.516 | 10.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 109 | ALA | 0 | 0.003 | -0.009 | 29.284 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 110 | VAL | 0 | 0.021 | 0.016 | 28.717 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 111 | GLN | 0 | -0.008 | 0.000 | 29.323 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 112 | LEU | 0 | -0.082 | -0.034 | 24.699 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 113 | SER | 0 | 0.009 | 0.001 | 24.731 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 114 | GLN | 0 | 0.004 | -0.008 | 24.852 | -0.613 | -0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 115 | GLU | -1 | -0.766 | -0.868 | 26.083 | -11.008 | -11.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 116 | LYS | 1 | 0.767 | 0.867 | 20.907 | 13.892 | 13.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 117 | TYR | 0 | -0.023 | -0.004 | 20.356 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 118 | CYS | 0 | -0.034 | 0.002 | 20.412 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 119 | SER | 0 | -0.015 | -0.034 | 21.824 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 120 | VAL | 0 | 0.011 | 0.016 | 22.885 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 121 | SER | 0 | 0.038 | -0.001 | 24.576 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 122 | ALA | 0 | -0.033 | -0.002 | 19.195 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 123 | ILE | 0 | -0.054 | -0.016 | 19.969 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 124 | LEU | 0 | -0.029 | -0.016 | 21.966 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 125 | LYS | 1 | 0.947 | 0.971 | 23.042 | 13.008 | 13.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 126 | CYS | 0 | -0.021 | 0.000 | 26.651 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 127 | SER | 0 | -0.035 | -0.014 | 30.026 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 128 | SER | 0 | -0.033 | -0.043 | 32.171 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 129 | LYS | 1 | 0.838 | 0.905 | 29.559 | 10.102 | 10.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 130 | VAL | 0 | 0.027 | 0.021 | 28.169 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 131 | THR | 0 | -0.033 | -0.006 | 31.138 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 132 | TYR | 0 | -0.046 | -0.054 | 31.261 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 133 | GLU | -1 | -0.835 | -0.895 | 35.196 | -7.610 | -7.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 134 | ILE | 0 | -0.014 | -0.010 | 34.995 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 135 | VAL | 0 | 0.001 | 0.010 | 38.550 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 136 | TYR | 0 | 0.012 | -0.018 | 39.464 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 137 | GLU | -1 | -0.850 | -0.909 | 43.544 | -7.130 | -7.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 138 | ASN | -1 | -0.861 | -0.940 | 45.737 | -6.861 | -6.861 | 0.000 | 0.000 | 0.000 | 0.000 |