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: 4KNLN
Calculation Name: 2P0S-A-Xray549
Preferred Name:
Target Type:
Ligand Name: acetate ion | formic acid
Ligand 3-letter code: ACT | FMT
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2P0S
Chain ID: A
UniProt ID: Q7MVU4
Base Structure: X-ray
Registration Date: 2025-10-12
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 136 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1031362.247727 |
|---|---|
| FMO2-HF: Nuclear repulsion | 977913.357554 |
| FMO2-HF: Total energy | -53448.890174 |
| FMO2-MP2: Total energy | -53606.225713 |
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:48:ASP)
Summations of interaction energy for
fragment #1(A:48: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. |
| 3.4 | 4.509 | 0.022 | -0.52 | -0.612 | 0 |
Interaction energy analysis for fragmet #1(A:48: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 | 50 | LYS | 1 | 0.816 | 0.906 | 3.784 | 2.468 | 3.577 | 0.022 | -0.520 | -0.612 | 0.000 |
| 4 | A | 51 | THR | 0 | 0.021 | 0.025 | 5.997 | 0.760 | 0.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 52 | ILE | 0 | -0.021 | -0.012 | 8.469 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 53 | ALA | 0 | 0.020 | 0.013 | 11.876 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 54 | ILE | 0 | -0.001 | -0.003 | 15.266 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 55 | ALA | 0 | -0.007 | -0.012 | 18.208 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 56 | ASP | -1 | -0.777 | -0.874 | 21.393 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 57 | ARG | 1 | 0.825 | 0.899 | 23.708 | 0.706 | 0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 58 | THR | 0 | -0.026 | -0.027 | 26.785 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 59 | GLY | 0 | -0.016 | 0.000 | 25.815 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 60 | GLU | -1 | -0.799 | -0.843 | 26.531 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 61 | TYR | 0 | 0.061 | 0.020 | 23.211 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 62 | GLU | -1 | -0.785 | -0.886 | 19.557 | -1.224 | -1.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 63 | GLN | 0 | -0.099 | -0.042 | 20.088 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 64 | LEU | 0 | -0.001 | 0.001 | 21.038 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 65 | PHE | 0 | -0.030 | -0.018 | 15.801 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 66 | LYS | 1 | 0.777 | 0.868 | 15.430 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 67 | GLU | -1 | -0.913 | -0.939 | 16.160 | -0.691 | -0.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 68 | ASN | 0 | -0.076 | -0.057 | 12.216 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 69 | ASP | -1 | -0.868 | -0.934 | 10.721 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 70 | GLU | -1 | -0.876 | -0.918 | 8.429 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 71 | PHE | 0 | -0.078 | -0.064 | 7.593 | -1.084 | -1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 72 | ARG | 1 | 0.964 | 0.979 | 7.065 | 5.713 | 5.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 73 | PHE | 0 | 0.026 | 0.005 | 8.862 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 74 | VAL | 0 | -0.027 | -0.011 | 11.830 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 75 | HIS | 1 | 0.887 | 0.950 | 14.520 | 1.286 | 1.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 76 | ALA | 0 | -0.039 | -0.011 | 17.707 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 77 | GLU | -1 | -0.856 | -0.937 | 19.276 | -1.065 | -1.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 78 | LYS | 1 | 0.811 | 0.907 | 20.064 | 1.210 | 1.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 79 | THR | 0 | 0.012 | -0.016 | 21.530 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 80 | ALA | 0 | 0.062 | 0.019 | 20.006 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 81 | GLU | -1 | -0.777 | -0.856 | 20.541 | -0.857 | -0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 82 | GLU | -1 | -0.826 | -0.895 | 22.635 | -0.983 | -0.983 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 83 | TYR | 0 | 0.081 | 0.032 | 16.962 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 84 | ARG | 1 | 0.857 | 0.918 | 18.125 | 0.765 | 0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 85 | LYS | 1 | 0.851 | 0.920 | 19.507 | 0.755 | 0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 86 | MET | 0 | -0.087 | -0.028 | 17.964 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 87 | GLY | 0 | 0.052 | 0.021 | 16.871 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 88 | ALA | 0 | 0.024 | 0.001 | 11.220 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 89 | ASP | -1 | -0.915 | -0.953 | 12.777 | -2.366 | -2.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 90 | LYS | 1 | 0.874 | 0.940 | 13.848 | 1.216 | 1.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 91 | SER | 0 | -0.022 | -0.025 | 14.133 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 92 | GLY | 0 | 0.020 | 0.023 | 11.053 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 93 | ILE | 0 | -0.067 | -0.037 | 10.007 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 94 | ASP | -1 | -0.833 | -0.900 | 6.574 | -7.419 | -7.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 95 | ALA | 0 | -0.009 | -0.031 | 9.622 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 96 | VAL | 0 | -0.029 | -0.009 | 12.615 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 97 | LEU | 0 | 0.011 | 0.021 | 15.976 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 98 | GLU | -1 | -0.831 | -0.911 | 17.812 | -0.795 | -0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 99 | ILE | 0 | 0.015 | 0.002 | 21.496 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 100 | ARG | 1 | 0.813 | 0.893 | 24.435 | 0.594 | 0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 101 | GLN | 0 | -0.030 | -0.024 | 27.915 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 102 | ASP | -1 | -0.770 | -0.895 | 29.168 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 103 | LEU | 0 | -0.013 | -0.016 | 25.224 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 104 | LEU | 0 | -0.078 | -0.043 | 29.896 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 105 | GLU | -1 | -0.965 | -0.955 | 33.209 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 106 | ASP | -1 | -0.822 | -0.925 | 32.089 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 107 | PRO | 0 | -0.002 | 0.009 | 29.462 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 108 | ASN | 0 | -0.062 | -0.041 | 27.939 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 109 | ALA | 0 | -0.043 | -0.009 | 27.926 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 110 | VAL | 0 | 0.014 | 0.004 | 22.010 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 111 | ALA | 0 | -0.043 | -0.020 | 21.980 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 112 | ILE | 0 | 0.013 | 0.008 | 15.254 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 113 | TYR | 0 | -0.045 | -0.014 | 17.188 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 114 | GLY | 0 | 0.059 | 0.015 | 13.650 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 115 | TYR | 0 | -0.091 | -0.030 | 12.129 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 116 | LYS | 1 | 0.932 | 0.966 | 8.817 | 2.270 | 2.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 117 | GLN | 0 | 0.024 | 0.018 | 13.408 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 118 | LEU | 0 | 0.012 | 0.007 | 10.346 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 119 | PRO | 0 | 0.006 | -0.004 | 8.018 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 120 | ALA | 0 | 0.035 | 0.013 | 11.333 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 121 | SER | 0 | 0.013 | 0.015 | 10.037 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 122 | VAL | 0 | 0.031 | 0.018 | 10.242 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 123 | SER | 0 | 0.026 | 0.013 | 12.829 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 124 | ASN | 0 | -0.011 | -0.007 | 16.100 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 125 | HIS | 0 | 0.027 | 0.023 | 13.892 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 126 | ILE | 0 | 0.013 | 0.005 | 14.431 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 127 | SER | 0 | -0.017 | -0.024 | 17.841 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 128 | ARG | 1 | 0.922 | 0.983 | 19.318 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 129 | ILE | 0 | 0.090 | 0.055 | 17.003 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 130 | LEU | 0 | -0.017 | -0.009 | 21.167 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 131 | SER | 0 | -0.031 | -0.037 | 23.588 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 132 | ASP | -1 | -0.906 | -0.938 | 23.407 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 133 | TYR | 0 | -0.032 | -0.039 | 25.378 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 134 | LEU | 0 | -0.021 | -0.017 | 27.013 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 135 | SER | 0 | -0.046 | -0.030 | 29.224 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 136 | ASP | -1 | -0.821 | -0.892 | 28.677 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 137 | LYS | 1 | 0.800 | 0.883 | 31.120 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 138 | LYS | 1 | 0.949 | 0.982 | 32.860 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 139 | ILE | 0 | 0.017 | 0.018 | 32.953 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 140 | ALA | 0 | -0.010 | -0.020 | 35.004 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 141 | SER | 0 | -0.095 | -0.051 | 36.861 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 142 | TYR | 0 | -0.029 | -0.006 | 38.941 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 143 | ASN | 0 | -0.032 | -0.019 | 42.008 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 144 | ILE | 0 | -0.012 | -0.008 | 40.408 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 145 | PRO | 0 | -0.009 | -0.002 | 41.961 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 146 | ASP | -1 | -0.874 | -0.952 | 39.480 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 147 | ILE | 0 | 0.008 | 0.021 | 36.818 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 148 | LYS | 1 | 0.968 | 0.976 | 33.953 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 149 | GLN | 0 | 0.039 | 0.017 | 33.226 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 150 | ILE | 0 | 0.022 | 0.018 | 33.927 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 151 | LEU | 0 | -0.032 | -0.009 | 31.626 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 152 | ALA | 0 | -0.029 | -0.016 | 29.449 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 153 | ASP | -1 | -0.940 | -0.972 | 29.466 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 154 | SER | 0 | -0.063 | -0.039 | 31.339 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 155 | LYS | 1 | 0.791 | 0.885 | 25.726 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 156 | ILE | 0 | -0.029 | -0.014 | 25.470 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 157 | GLU | -1 | -0.877 | -0.934 | 21.181 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 158 | LEU | 0 | -0.085 | -0.043 | 22.025 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 159 | SER | 0 | 0.023 | 0.013 | 17.792 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 160 | VAL | 0 | -0.029 | -0.021 | 18.276 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 161 | HIS | 0 | 0.009 | 0.012 | 17.804 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 162 | THR | 0 | -0.021 | -0.012 | 15.361 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 163 | TYR | 0 | -0.015 | -0.014 | 17.567 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 164 | LYS | 1 | 0.842 | 0.933 | 17.584 | -1.658 | -1.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 165 | TRP | 0 | 0.003 | -0.003 | 19.496 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 166 | SER | 0 | 0.023 | -0.023 | 22.333 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 167 | GLU | -1 | -0.803 | -0.857 | 24.530 | 0.834 | 0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 168 | ASP | -1 | -0.705 | -0.824 | 20.476 | 1.480 | 1.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 169 | GLY | 0 | -0.135 | -0.080 | 20.849 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 170 | THR | 0 | -0.056 | -0.051 | 21.839 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 171 | ASN | 0 | 0.000 | 0.002 | 24.544 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 172 | GLU | -1 | -0.932 | -0.955 | 26.368 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 173 | ARG | 1 | 0.815 | 0.883 | 19.838 | -1.382 | -1.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 174 | THR | 0 | 0.018 | 0.005 | 25.298 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 175 | SER | 0 | -0.020 | -0.017 | 27.657 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 176 | GLY | 0 | -0.036 | -0.015 | 27.472 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 177 | GLU | -1 | -0.961 | -0.969 | 24.530 | 0.916 | 0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 178 | LEU | 0 | -0.055 | -0.026 | 28.536 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 179 | ALA | 0 | 0.040 | 0.023 | 31.375 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 180 | SER | 0 | -0.005 | -0.004 | 33.466 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 181 | GLY | 0 | 0.021 | 0.004 | 35.063 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 182 | ILE | 0 | -0.095 | -0.054 | 38.131 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 183 | SER | -1 | -0.955 | -0.958 | 37.594 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |