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: 3K85L
Calculation Name: 1MPU-A-Xray547
Preferred Name:
Target Type:
Ligand Name: phosphate ion
Ligand 3-letter code: PO4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1MPU
Chain ID: A
UniProt ID: P26718
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 | 124 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1144392.565383 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1090157.419792 |
| FMO2-HF: Total energy | -54235.145591 |
| FMO2-MP2: Total energy | -54385.194224 |
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:88:GLN)
Summations of interaction energy for
fragment #1(A:88:GLN)
| 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. |
| -13.241 | -11.581 | -0.021 | -0.678 | -0.961 | 0 |
Interaction energy analysis for fragmet #1(A:88:GLN)
| 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 | 90 | PRO | 0 | 0.032 | 0.013 | 3.717 | 0.428 | 2.088 | -0.021 | -0.678 | -0.961 | 0.000 |
| 4 | A | 91 | LEU | 0 | 0.018 | 0.015 | 5.004 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 92 | THR | 0 | -0.026 | -0.008 | 8.255 | 1.844 | 1.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 93 | GLU | -1 | -0.881 | -0.940 | 11.634 | -21.608 | -21.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 94 | SER | 0 | -0.077 | -0.049 | 14.327 | 0.914 | 0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 95 | TYR | 0 | -0.008 | 0.008 | 17.961 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 96 | CYS | 0 | -0.048 | -0.012 | 21.277 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 97 | GLY | 0 | 0.035 | 0.014 | 22.713 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 98 | PRO | 0 | -0.013 | -0.009 | 26.273 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 99 | CYS | 0 | 0.050 | 0.040 | 26.863 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 100 | PRO | 0 | 0.023 | 0.017 | 30.378 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 101 | LYS | 1 | 0.940 | 0.963 | 30.438 | 9.596 | 9.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 102 | ASN | 0 | -0.029 | -0.033 | 29.494 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 103 | TRP | 0 | 0.027 | 0.035 | 29.920 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 104 | ILE | 0 | -0.003 | 0.010 | 24.393 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 106 | TYR | 0 | -0.073 | -0.090 | 18.933 | -0.907 | -0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 107 | LYS | 1 | 0.824 | 0.907 | 19.507 | 15.732 | 15.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 108 | ASN | 0 | 0.036 | 0.019 | 22.740 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 109 | ASN | 0 | -0.009 | 0.010 | 25.561 | 0.862 | 0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 111 | TYR | 0 | 0.003 | -0.012 | 26.513 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 112 | GLN | 0 | 0.025 | 0.008 | 29.960 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 113 | PHE | 0 | -0.027 | -0.013 | 29.186 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 114 | PHE | 0 | 0.025 | 0.008 | 33.566 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 115 | ASP | -1 | -0.919 | -0.970 | 37.025 | -8.316 | -8.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 116 | GLU | -1 | -0.876 | -0.948 | 38.834 | -7.637 | -7.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 117 | SER | 0 | -0.103 | -0.053 | 42.354 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 118 | LYS | 1 | 0.892 | 0.955 | 42.838 | 7.479 | 7.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 119 | ASN | 0 | 0.035 | 0.031 | 45.309 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 120 | TRP | 0 | 0.033 | -0.007 | 42.812 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 121 | TYR | 0 | 0.025 | -0.002 | 45.494 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 122 | GLU | -1 | -0.862 | -0.934 | 47.241 | -6.588 | -6.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 123 | SER | 0 | -0.055 | -0.001 | 41.667 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 124 | GLN | 0 | 0.072 | 0.007 | 42.084 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 125 | ALA | 0 | 0.000 | -0.001 | 43.521 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 126 | SER | 0 | -0.055 | -0.034 | 42.163 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 127 | CYS | 0 | -0.046 | 0.015 | 35.117 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 128 | MET | 0 | 0.024 | 0.013 | 40.496 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 129 | SER | 0 | -0.056 | -0.017 | 43.002 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 130 | GLN | 0 | -0.055 | -0.030 | 37.887 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 131 | ASN | 0 | -0.037 | -0.010 | 38.473 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 132 | ALA | 0 | -0.033 | -0.007 | 36.785 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 133 | SER | 0 | 0.030 | 0.024 | 37.747 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 134 | LEU | 0 | -0.021 | -0.020 | 37.584 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 135 | LEU | 0 | -0.062 | -0.029 | 31.887 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 136 | LYS | 1 | 0.952 | 0.968 | 34.482 | 8.737 | 8.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 137 | VAL | 0 | -0.039 | -0.025 | 31.557 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 138 | TYR | 0 | -0.020 | -0.026 | 28.144 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 139 | SER | 0 | -0.003 | -0.007 | 27.389 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 140 | LYS | 1 | 0.839 | 0.924 | 27.117 | 10.195 | 10.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 141 | GLU | -1 | -0.888 | -0.942 | 23.723 | -12.292 | -12.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 142 | ASP | -1 | -0.856 | -0.923 | 22.837 | -13.083 | -13.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 143 | GLN | 0 | 0.037 | -0.010 | 24.833 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 144 | ASP | -1 | -0.754 | -0.832 | 20.994 | -14.511 | -14.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 145 | LEU | 0 | 0.008 | 0.018 | 22.550 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 146 | LEU | 0 | 0.039 | 0.016 | 23.927 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 147 | LYS | 1 | 0.862 | 0.941 | 24.824 | 12.595 | 12.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 148 | LEU | 0 | -0.009 | 0.001 | 21.206 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 149 | VAL | 0 | -0.015 | 0.012 | 25.935 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 150 | LYS | 1 | 0.984 | 0.986 | 29.275 | 9.954 | 9.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 151 | SER | 0 | -0.009 | -0.012 | 31.565 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 152 | TYR | 0 | 0.019 | 0.022 | 34.962 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 153 | HIS | 1 | 0.832 | 0.901 | 33.687 | 9.044 | 9.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 154 | TRP | 0 | 0.001 | 0.005 | 37.831 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 155 | MET | 0 | -0.056 | -0.010 | 36.984 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 156 | GLY | 0 | 0.065 | 0.024 | 38.395 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 157 | LEU | 0 | -0.060 | -0.023 | 39.750 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 158 | VAL | 0 | 0.049 | 0.007 | 41.630 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 159 | HIS | 1 | 0.845 | 0.924 | 45.484 | 6.340 | 6.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 160 | ILE | 0 | 0.066 | 0.040 | 48.426 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 161 | PRO | 0 | 0.010 | 0.011 | 51.250 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 162 | THR | 0 | -0.027 | -0.026 | 53.513 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 163 | ASN | 0 | -0.038 | -0.031 | 55.493 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 164 | GLY | 0 | 0.018 | 0.030 | 51.630 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 165 | SER | 0 | -0.002 | -0.014 | 46.571 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 166 | TRP | 0 | -0.015 | -0.003 | 43.892 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 167 | GLN | 0 | -0.049 | -0.022 | 43.304 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 168 | TRP | 0 | 0.042 | 0.018 | 36.660 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 169 | GLU | -1 | -0.815 | -0.904 | 40.705 | -7.656 | -7.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 170 | ASP | -1 | -0.808 | -0.851 | 40.299 | -7.746 | -7.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 171 | GLY | 0 | 0.006 | 0.013 | 43.701 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 172 | SER | 0 | -0.124 | -0.085 | 40.480 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 173 | ILE | 0 | 0.026 | -0.009 | 40.858 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 174 | LEU | 0 | -0.001 | 0.013 | 37.936 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 175 | SER | 0 | 0.012 | -0.001 | 36.328 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 176 | PRO | 0 | 0.042 | 0.015 | 37.804 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 177 | ASN | 0 | -0.001 | -0.012 | 34.091 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 178 | LEU | 0 | -0.016 | 0.019 | 32.162 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 179 | LEU | 0 | 0.006 | -0.003 | 33.758 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 180 | THR | 0 | -0.030 | -0.010 | 36.043 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 181 | ILE | 0 | 0.004 | -0.003 | 38.148 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 182 | ILE | 0 | -0.043 | -0.019 | 39.454 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 183 | GLU | -1 | -0.913 | -0.955 | 42.864 | -6.500 | -6.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 184 | MET | 0 | -0.031 | -0.021 | 43.992 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 185 | GLN | 0 | -0.025 | -0.024 | 47.158 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 186 | LYS | 1 | 0.984 | 1.001 | 49.475 | 5.678 | 5.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 187 | GLY | 0 | -0.009 | -0.014 | 49.714 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 188 | ASP | -1 | -0.880 | -0.935 | 49.419 | -6.237 | -6.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 189 | CYS | 0 | -0.030 | -0.001 | 45.326 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 190 | ALA | 0 | 0.037 | 0.010 | 41.749 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 191 | LEU | 0 | 0.002 | 0.015 | 39.892 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 192 | TYR | 0 | -0.024 | -0.028 | 30.341 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 193 | ALA | 0 | 0.029 | -0.004 | 34.855 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 194 | SER | 0 | -0.019 | 0.000 | 29.190 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 195 | SER | 0 | -0.038 | -0.038 | 29.369 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 196 | PHE | 0 | 0.018 | 0.008 | 27.237 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 197 | LYS | 1 | 0.917 | 0.969 | 32.513 | 9.155 | 9.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 198 | GLY | 0 | 0.032 | 0.014 | 36.099 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 199 | TYR | 0 | -0.010 | -0.017 | 37.695 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 200 | ILE | 0 | 0.007 | 0.007 | 41.840 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 201 | GLU | -1 | -0.794 | -0.893 | 44.644 | -6.980 | -6.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 202 | ASN | 0 | 0.038 | 0.009 | 46.602 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 204 | SER | 0 | 0.006 | -0.006 | 48.895 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 205 | THR | 0 | -0.037 | -0.013 | 47.305 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 206 | PRO | 0 | -0.016 | -0.001 | 46.834 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 207 | ASN | 0 | -0.012 | -0.022 | 41.869 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 208 | THR | 0 | 0.016 | 0.030 | 38.145 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 209 | TYR | 0 | -0.003 | 0.001 | 38.246 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 210 | ILE | 0 | -0.005 | 0.000 | 31.966 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 212 | MET | 0 | -0.028 | -0.019 | 31.366 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 213 | GLN | 0 | -0.024 | -0.022 | 32.530 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 214 | ARG | 1 | 0.879 | 0.935 | 31.391 | 9.324 | 9.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 215 | THR | -1 | -0.855 | -0.918 | 28.557 | -10.108 | -10.108 | 0.000 | 0.000 | 0.000 | 0.000 |