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: Z74GN
Calculation Name: 1WT9-A-Xray547
Preferred Name:
Target Type:
Ligand Name: calcium ion
Ligand 3-letter code: CA
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1WT9
Chain ID: A
UniProt ID: Q9DEF8
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 | 126 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1093160.866605 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1040526.905896 |
| FMO2-HF: Total energy | -52633.96071 |
| FMO2-MP2: Total energy | -52784.189794 |
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:ASP)
Summations of interaction energy for
fragment #1(A:1:ASP)
| 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. |
| -3.087 | -1.202 | -0.019 | -0.934 | -0.932 | 0 |
Interaction energy analysis for fragmet #1(A:1:ASP)
| 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 | SER | 0 | 0.046 | 0.029 | 3.849 | 2.797 | 4.682 | -0.019 | -0.934 | -0.932 | 0.000 |
| 4 | A | 4 | SER | 0 | 0.024 | 0.005 | 6.662 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | GLY | 0 | -0.004 | -0.009 | 8.773 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | TRP | 0 | -0.046 | -0.026 | 7.702 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | SER | 0 | -0.034 | -0.012 | 7.862 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | SER | 0 | 0.023 | -0.006 | 4.848 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | TYR | 0 | -0.001 | 0.007 | 6.819 | 1.710 | 1.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | GLU | -1 | -0.888 | -0.945 | 8.223 | -3.833 | -3.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLY | 0 | -0.037 | -0.011 | 5.051 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | HIS | 1 | 0.871 | 0.946 | 5.615 | 3.197 | 3.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | TYR | 0 | 0.025 | -0.013 | 7.433 | 1.053 | 1.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | LYS | 1 | 0.851 | 0.936 | 10.978 | 2.361 | 2.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | VAL | 0 | 0.016 | 0.028 | 13.499 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | PHE | 0 | -0.007 | -0.016 | 15.677 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | LYS | 1 | 0.967 | 0.975 | 19.537 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | GLN | 0 | -0.001 | 0.005 | 21.565 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | SER | 0 | -0.015 | -0.010 | 24.772 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | LYS | 1 | 0.898 | 0.956 | 23.972 | 0.939 | 0.939 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | THR | 0 | 0.083 | 0.044 | 27.611 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | TRP | 0 | 0.032 | 0.009 | 24.474 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | THR | 0 | 0.044 | 0.005 | 25.237 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | ASP | -1 | -0.882 | -0.930 | 25.643 | -0.844 | -0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | ALA | 0 | -0.042 | -0.019 | 22.660 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | GLU | -1 | -0.731 | -0.835 | 20.369 | -1.854 | -1.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | SER | 0 | -0.013 | -0.010 | 20.697 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | PHE | 0 | -0.043 | -0.032 | 18.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | CYS | 0 | -0.055 | -0.009 | 14.876 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | THR | 0 | -0.044 | -0.009 | 16.234 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | LYS | 1 | 0.888 | 0.948 | 17.363 | 1.044 | 1.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | GLN | 0 | -0.106 | -0.045 | 14.812 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | VAL | 0 | 0.012 | 0.010 | 9.257 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | ASN | 0 | -0.017 | -0.010 | 11.351 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | GLY | 0 | 0.031 | 0.015 | 11.395 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | GLY | 0 | -0.022 | 0.006 | 13.356 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | HIS | 1 | 0.833 | 0.886 | 14.146 | 2.577 | 2.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | LEU | 0 | -0.025 | -0.026 | 16.289 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | VAL | 0 | -0.069 | -0.027 | 15.021 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | SER | 0 | -0.026 | -0.022 | 16.114 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | ILE | 0 | -0.035 | -0.030 | 16.644 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | GLU | -1 | -0.862 | -0.916 | 17.279 | -1.861 | -1.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | SER | 0 | -0.020 | -0.010 | 16.656 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | SER | 0 | 0.007 | -0.014 | 19.202 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | GLY | 0 | 0.057 | 0.037 | 17.361 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | GLU | -1 | -0.783 | -0.858 | 13.960 | -2.816 | -2.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | ALA | 0 | 0.010 | -0.003 | 16.157 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | ASP | -1 | -0.889 | -0.923 | 18.884 | -0.963 | -0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | PHE | 0 | -0.013 | -0.003 | 10.789 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | VAL | 0 | 0.032 | 0.005 | 15.040 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | GLY | 0 | 0.035 | 0.018 | 16.817 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | GLN | 0 | -0.037 | -0.036 | 18.101 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | LEU | 0 | -0.033 | -0.008 | 13.057 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | ILE | 0 | -0.025 | -0.014 | 16.776 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | ALA | 0 | 0.024 | 0.021 | 19.801 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | GLN | 0 | -0.026 | -0.004 | 15.005 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | LYS | 1 | 0.800 | 0.887 | 15.291 | 1.612 | 1.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ILE | 0 | -0.030 | -0.013 | 21.374 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | LYS | 1 | 0.942 | 0.971 | 23.480 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | SER | 0 | 0.006 | -0.010 | 27.291 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | ALA | 0 | 0.103 | 0.051 | 29.690 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | LYS | 1 | 0.875 | 0.941 | 31.621 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | ILE | 0 | -0.049 | -0.008 | 27.571 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | HIS | 1 | 0.827 | 0.938 | 27.343 | 0.794 | 0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | VAL | 0 | -0.030 | -0.017 | 21.721 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | TRP | 0 | -0.033 | -0.025 | 23.527 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | ILE | 0 | 0.019 | 0.008 | 20.848 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | GLY | 0 | 0.028 | 0.017 | 20.520 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | LEU | 0 | -0.040 | -0.012 | 21.662 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | ARG | 1 | 0.911 | 0.955 | 24.872 | 0.876 | 0.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | ALA | 0 | 0.014 | 0.014 | 28.214 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | GLN | 0 | -0.008 | -0.024 | 28.045 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | ASN | 0 | -0.042 | -0.010 | 31.842 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | LYS | 1 | 0.939 | 0.983 | 35.461 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | GLU | -1 | -0.790 | -0.908 | 37.760 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | LYS | 1 | 0.854 | 0.951 | 39.002 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | GLN | 0 | 0.018 | -0.005 | 39.713 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | CYS | 0 | -0.055 | -0.034 | 36.642 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | SER | 0 | 0.001 | 0.009 | 40.251 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | ILE | 0 | 0.021 | 0.011 | 43.618 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | GLU | -1 | -0.956 | -0.982 | 46.375 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | TRP | 0 | -0.010 | 0.001 | 48.473 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | SER | 0 | -0.030 | -0.029 | 51.027 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | ASP | -1 | -0.860 | -0.905 | 52.280 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | GLY | 0 | 0.005 | 0.016 | 53.418 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | SER | 0 | -0.094 | -0.060 | 54.388 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | SER | 0 | 0.035 | -0.004 | 51.238 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ILE | 0 | -0.012 | 0.000 | 46.209 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | SER | 0 | -0.049 | -0.019 | 49.652 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | TYR | 0 | -0.020 | -0.018 | 51.506 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | GLU | -1 | -0.829 | -0.908 | 45.180 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | ASN | 0 | -0.049 | -0.032 | 48.773 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | TRP | 0 | -0.042 | -0.021 | 42.119 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | ILE | 0 | 0.026 | 0.027 | 42.917 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | GLU | -1 | -0.814 | -0.909 | 40.306 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | GLU | -1 | -0.906 | -0.970 | 38.488 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | GLU | -1 | -0.850 | -0.924 | 38.534 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | SER | 0 | -0.024 | -0.002 | 38.586 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | LYS | 1 | 0.783 | 0.880 | 34.863 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | LYS | 1 | 0.836 | 0.898 | 33.329 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | CYS | 0 | -0.078 | -0.028 | 28.405 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | LEU | 0 | 0.044 | 0.026 | 26.407 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | GLY | 0 | 0.004 | -0.007 | 25.266 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | VAL | 0 | -0.002 | 0.015 | 22.778 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | HIS | 0 | 0.087 | 0.034 | 26.056 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ILE | 0 | -0.038 | -0.007 | 27.447 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | GLU | -1 | -0.888 | -0.948 | 28.632 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | THR | 0 | -0.024 | -0.005 | 28.518 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | GLY | 0 | 0.016 | 0.004 | 26.725 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | PHE | 0 | -0.058 | -0.036 | 23.109 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | HIS | 1 | 0.832 | 0.900 | 22.691 | 0.834 | 0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | LYS | 1 | 0.927 | 0.962 | 24.884 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | TRP | 0 | 0.002 | 0.000 | 22.461 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | GLU | -1 | -0.901 | -0.957 | 27.498 | -0.611 | -0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | ASN | 0 | -0.032 | -0.029 | 29.845 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | PHE | 0 | 0.001 | -0.006 | 29.245 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | TYR | 0 | 0.042 | 0.030 | 32.641 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | GLU | -1 | -0.867 | -0.941 | 30.756 | -0.730 | -0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | GLN | 0 | -0.028 | -0.004 | 32.078 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | GLN | 0 | -0.019 | -0.021 | 30.148 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | ASP | -1 | -0.759 | -0.890 | 27.833 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | PRO | 0 | -0.031 | -0.015 | 23.697 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | PHE | 0 | 0.019 | 0.009 | 19.364 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 126 | VAL | 0 | 0.016 | -0.003 | 15.543 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 128 | GLU | -1 | -0.796 | -0.920 | 11.496 | -3.643 | -3.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 129 | ALA | -1 | -0.795 | -0.873 | 8.635 | -6.883 | -6.883 | 0.000 | 0.000 | 0.000 | 0.000 |