FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-12-18
All entries: 87239
Number of unique PDB entries: 32030
FMODB ID: M316Z
Calculation Name: 3MJK-F-Xray372
Preferred Name: Platelet-derived growth factor subunit A
Target Type: SINGLE PROTEIN
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3MJK
Chain ID: F
ChEMBL ID: CHEMBL3137294
UniProt ID: P04085
Base Structure: X-ray
Registration Date: 2023-06-19
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 | OptAll |
| 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 | 122 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -895594.330023 |
|---|---|
| FMO2-HF: Nuclear repulsion | 844543.694388 |
| FMO2-HF: Total energy | -51050.635636 |
| FMO2-MP2: Total energy | -51195.340057 |
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(F:23:ALA)
Summations of interaction energy for
fragment #1(F:23:ALA)
| 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. |
| 1.797 | 3.093 | -0.016 | -0.634 | -0.645 | 0 |
Interaction energy analysis for fragmet #1(F:23:ALA)
| 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 | F | 25 | ILE | 0 | -0.035 | -0.018 | 3.875 | 1.804 | 3.100 | -0.016 | -0.634 | -0.645 | 0.000 |
| 4 | F | 26 | PRO | 0 | 0.011 | 0.008 | 6.937 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | F | 27 | ARG | 1 | 0.994 | 0.996 | 9.255 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | F | 28 | GLU | -1 | -0.807 | -0.920 | 12.104 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | F | 29 | VAL | 0 | 0.001 | 0.002 | 10.804 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | F | 30 | ILE | 0 | 0.005 | -0.004 | 10.319 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | F | 31 | GLU | -1 | -0.832 | -0.904 | 13.822 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | F | 32 | ARG | 1 | 0.738 | 0.842 | 15.098 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | F | 33 | LEU | 0 | 0.026 | 0.025 | 13.230 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | F | 34 | ALA | 0 | -0.036 | -0.009 | 17.380 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | F | 35 | ARG | 1 | 0.776 | 0.872 | 19.371 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | F | 36 | SER | 0 | 0.009 | -0.002 | 20.330 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | F | 37 | GLN | 0 | -0.053 | -0.026 | 22.563 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | F | 38 | ILE | 0 | 0.020 | 0.003 | 18.383 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | F | 39 | HIS | 0 | -0.063 | -0.045 | 22.600 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | F | 40 | SER | 0 | -0.014 | -0.002 | 23.257 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | F | 41 | ILE | 0 | 0.031 | 0.005 | 17.983 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | F | 42 | ARG | 1 | 0.957 | 0.974 | 19.273 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | F | 43 | ASP | -1 | -0.844 | -0.899 | 21.702 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | F | 44 | LEU | 0 | 0.013 | 0.000 | 14.779 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | F | 45 | GLN | 0 | -0.024 | -0.028 | 16.372 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | F | 46 | ARG | 1 | 0.899 | 0.956 | 17.310 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | F | 47 | LEU | 0 | 0.017 | 0.012 | 17.881 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | F | 48 | LEU | 0 | -0.041 | -0.005 | 11.867 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | F | 49 | GLU | -1 | -0.778 | -0.851 | 12.728 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | F | 50 | ILE | 0 | -0.061 | -0.028 | 12.603 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | F | 87 | SER | 0 | -0.006 | -0.022 | 27.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | F | 88 | ILE | 0 | -0.034 | -0.003 | 24.233 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | F | 89 | GLU | -1 | -0.941 | -0.969 | 27.305 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | F | 90 | GLU | -1 | -0.858 | -0.925 | 23.047 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | F | 91 | ALA | 0 | 0.007 | -0.008 | 22.428 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | F | 92 | VAL | 0 | 0.039 | 0.023 | 23.883 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | F | 93 | PRO | 0 | 0.018 | 0.023 | 23.402 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | F | 94 | ALA | 0 | 0.024 | 0.006 | 25.137 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | F | 95 | VAL | 0 | -0.005 | -0.008 | 26.815 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | F | 96 | CYS | 0 | -0.003 | 0.017 | 24.742 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | F | 97 | LYS | 1 | 0.964 | 0.983 | 28.825 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | F | 98 | THR | 0 | 0.029 | 0.003 | 32.691 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | F | 99 | ARG | 1 | 0.786 | 0.881 | 30.302 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | F | 100 | THR | 0 | -0.039 | -0.049 | 36.939 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | F | 101 | VAL | 0 | 0.006 | 0.008 | 35.252 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | F | 102 | ILE | 0 | 0.008 | 0.000 | 38.569 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | F | 103 | TYR | 0 | -0.035 | -0.029 | 39.662 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | F | 104 | GLU | -1 | -0.901 | -0.960 | 41.426 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | F | 105 | ILE | 0 | -0.029 | -0.017 | 43.952 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | F | 106 | PRO | 0 | 0.023 | 0.017 | 43.741 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | F | 107 | ARG | 1 | 0.920 | 0.949 | 46.077 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | F | 108 | SER | 0 | 0.035 | 0.002 | 45.924 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | F | 109 | GLN | 0 | 0.019 | 0.024 | 45.392 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | F | 110 | VAL | 0 | -0.034 | -0.010 | 49.174 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | F | 111 | ASP | -1 | -0.764 | -0.858 | 52.325 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | F | 112 | PRO | 0 | -0.011 | -0.011 | 50.879 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | F | 113 | THR | 0 | -0.076 | -0.042 | 52.164 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | F | 114 | SER | 0 | -0.033 | -0.022 | 54.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | F | 115 | ALA | 0 | 0.030 | 0.002 | 52.663 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | F | 116 | ASN | 0 | -0.028 | -0.012 | 53.969 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | F | 117 | PHE | 0 | -0.037 | -0.017 | 52.964 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | F | 118 | LEU | 0 | 0.032 | 0.021 | 52.557 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | F | 119 | ILE | 0 | 0.011 | 0.003 | 49.430 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | F | 120 | TRP | 0 | 0.023 | 0.027 | 52.451 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | F | 121 | PRO | 0 | 0.055 | 0.019 | 50.616 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | F | 122 | PRO | 0 | 0.007 | -0.001 | 48.414 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | F | 123 | CYS | 0 | -0.014 | -0.002 | 44.758 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | F | 124 | VAL | 0 | -0.012 | -0.003 | 45.390 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | F | 125 | GLU | -1 | -0.776 | -0.865 | 43.361 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | F | 126 | VAL | 0 | -0.050 | -0.017 | 40.087 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | F | 127 | LYS | 1 | 0.844 | 0.921 | 39.924 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | F | 128 | ARG | 1 | 0.838 | 0.897 | 35.741 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | F | 129 | CYS | 0 | -0.066 | -0.017 | 32.286 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | F | 130 | THR | 0 | 0.031 | 0.018 | 30.904 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | F | 131 | GLY | 0 | 0.013 | 0.012 | 27.843 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | F | 132 | CYS | 0 | -0.044 | -0.030 | 22.694 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | F | 133 | CYS | 0 | -0.008 | -0.001 | 22.541 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | F | 134 | ASN | 0 | -0.027 | -0.021 | 18.854 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | F | 135 | THR | 0 | 0.032 | 0.030 | 14.831 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | F | 136 | SER | 0 | 0.059 | 0.028 | 16.849 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | F | 137 | SER | 0 | -0.017 | -0.005 | 16.727 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | F | 138 | VAL | 0 | -0.042 | -0.013 | 18.528 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | F | 139 | LYS | 1 | 0.850 | 0.912 | 20.978 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | F | 141 | GLN | 0 | 0.030 | 0.010 | 27.880 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | F | 142 | PRO | 0 | 0.010 | -0.013 | 30.854 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | F | 143 | SER | 0 | -0.031 | -0.046 | 34.654 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | F | 144 | ARG | 1 | 0.809 | 0.881 | 36.043 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | F | 145 | VAL | 0 | 0.027 | 0.016 | 38.355 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | F | 146 | HIS | 0 | -0.014 | -0.014 | 40.625 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | F | 147 | HIS | 0 | 0.032 | 0.012 | 42.258 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | F | 148 | ARG | 1 | 0.861 | 0.926 | 46.434 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | F | 149 | SER | 0 | -0.011 | -0.019 | 49.306 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | F | 150 | VAL | 0 | -0.009 | 0.001 | 50.392 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | F | 151 | LYS | 1 | 0.816 | 0.882 | 53.115 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | F | 152 | VAL | 0 | 0.015 | 0.021 | 51.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | F | 153 | ALA | 0 | 0.026 | 0.011 | 54.995 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | F | 154 | LYS | 1 | 0.797 | 0.903 | 55.927 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | F | 155 | VAL | 0 | 0.012 | -0.012 | 57.113 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | F | 156 | GLU | -1 | -0.787 | -0.880 | 58.082 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | F | 157 | TYR | 0 | 0.070 | 0.025 | 60.434 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | F | 158 | VAL | 0 | 0.036 | 0.024 | 62.939 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | F | 159 | ARG | 1 | 0.922 | 0.940 | 65.137 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | F | 160 | LYS | 1 | 0.980 | 0.996 | 66.241 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | F | 161 | LYS | 1 | 0.963 | 0.993 | 67.304 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | F | 162 | PRO | 0 | 0.029 | 0.027 | 64.188 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | F | 163 | LYS | 1 | 0.912 | 0.947 | 64.053 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | F | 164 | LEU | 0 | 0.004 | 0.005 | 60.880 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | F | 165 | LYS | 1 | 0.868 | 0.928 | 60.098 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | F | 166 | GLU | -1 | -0.798 | -0.876 | 59.197 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | F | 167 | VAL | 0 | -0.026 | -0.009 | 54.976 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | F | 168 | GLN | 0 | 0.037 | 0.027 | 54.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | F | 169 | VAL | 0 | 0.027 | 0.019 | 48.927 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | F | 170 | ARG | 1 | 0.879 | 0.926 | 47.949 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | F | 171 | LEU | 0 | -0.002 | 0.008 | 45.400 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | F | 172 | GLU | -1 | -0.779 | -0.854 | 38.500 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | F | 173 | GLU | -1 | -0.793 | -0.877 | 41.022 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | F | 174 | HIS | 0 | -0.018 | -0.030 | 35.342 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | F | 175 | LEU | 0 | -0.009 | 0.003 | 39.306 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | F | 176 | GLU | -1 | -0.798 | -0.842 | 36.310 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | F | 178 | ALA | 0 | 0.045 | 0.031 | 30.519 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | F | 180 | ALA | 0 | 0.028 | 0.016 | 26.432 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | F | 181 | THR | 0 | 0.035 | 0.012 | 23.439 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | F | 182 | THR | 0 | 0.003 | -0.015 | 24.901 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | F | 183 | SER | 0 | -0.001 | 0.020 | 26.029 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |