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: Z7Q6N
Calculation Name: 2EMQ-B-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2EMQ
Chain ID: B
UniProt ID: Q5L147
Base Structure: X-ray
Registration Date: 2025-10-04
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 | 133 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1156903.8471 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1102435.51028 |
| FMO2-HF: Total energy | -54468.33682 |
| FMO2-MP2: Total energy | -54622.04267 |
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:9:MET)
Summations of interaction energy for
fragment #1(A:9:MET)
| 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. |
| 16.835 | 18.367 | -0.01 | -0.524 | -0.998 | 0 |
Interaction energy analysis for fragmet #1(A:9:MET)
| 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 | 11 | MET | 0 | 0.043 | 0.038 | 3.675 | 1.083 | 2.615 | -0.010 | -0.524 | -0.998 | 0.000 |
| 4 | A | 12 | THR | 0 | -0.021 | -0.020 | 5.638 | 3.298 | 3.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 13 | VAL | 0 | 0.042 | 0.013 | 9.408 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 14 | LYS | 1 | 0.952 | 0.974 | 12.475 | 23.370 | 23.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 15 | PRO | 0 | -0.027 | -0.013 | 9.701 | 1.246 | 1.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 16 | PHE | 0 | -0.002 | -0.006 | 9.361 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 17 | LEU | 0 | -0.060 | -0.004 | 14.623 | 0.914 | 0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 18 | ILE | 0 | -0.002 | 0.004 | 17.656 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 19 | PRO | 0 | -0.014 | -0.007 | 21.115 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 20 | ALA | 0 | 0.060 | 0.010 | 23.221 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 21 | ASP | -1 | -0.885 | -0.938 | 26.373 | -11.535 | -11.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 22 | LYS | 1 | 0.871 | 0.943 | 23.783 | 13.127 | 13.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 23 | VAL | 0 | -0.071 | -0.028 | 25.010 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 24 | ALA | 0 | 0.018 | 0.015 | 28.170 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 25 | HIS | 0 | -0.003 | -0.011 | 30.921 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 26 | VAL | 0 | 0.016 | 0.010 | 32.966 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 27 | GLN | 0 | 0.031 | 0.014 | 35.372 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 28 | PRO | 0 | -0.003 | -0.003 | 36.785 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 29 | GLY | 0 | 0.049 | 0.021 | 38.907 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 30 | ASN | 0 | -0.030 | -0.004 | 40.024 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 31 | TYR | 0 | 0.072 | 0.034 | 42.545 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 32 | LEU | 0 | 0.007 | 0.010 | 40.873 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 33 | ASP | -1 | -0.840 | -0.925 | 42.564 | -7.158 | -7.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 34 | HIS | 0 | 0.013 | 0.011 | 40.441 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 35 | ALA | 0 | 0.016 | 0.000 | 38.289 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 36 | LEU | 0 | 0.017 | 0.009 | 38.570 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 37 | LEU | 0 | -0.038 | 0.000 | 40.292 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 38 | VAL | 0 | 0.018 | -0.006 | 35.353 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 39 | LEU | 0 | -0.012 | 0.002 | 33.489 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 40 | THR | 0 | -0.048 | -0.029 | 36.190 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 41 | LYS | 1 | 0.875 | 0.939 | 37.374 | 7.875 | 7.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 42 | THR | 0 | -0.033 | -0.024 | 32.019 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 43 | GLY | 0 | 0.001 | 0.015 | 30.629 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 44 | TYR | 0 | -0.044 | -0.035 | 24.691 | -0.715 | -0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 45 | SER | 0 | 0.012 | 0.003 | 28.210 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 46 | ALA | 0 | -0.027 | -0.022 | 29.013 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 47 | ILE | 0 | 0.017 | 0.018 | 29.841 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 48 | PRO | 0 | -0.023 | -0.010 | 28.012 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 49 | VAL | 0 | 0.002 | 0.003 | 30.105 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 50 | LEU | 0 | -0.001 | 0.001 | 29.392 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 51 | ASP | -1 | -0.740 | -0.845 | 33.387 | -9.138 | -9.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 52 | THR | 0 | 0.006 | -0.012 | 35.279 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 53 | SER | 0 | -0.076 | -0.044 | 34.855 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 54 | TYR | 0 | 0.001 | -0.012 | 28.616 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 55 | LYS | 1 | 0.911 | 0.968 | 30.079 | 10.102 | 10.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 56 | LEU | 0 | -0.011 | 0.002 | 26.407 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 57 | HIS | 0 | -0.019 | -0.034 | 30.280 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 58 | GLY | 0 | 0.025 | 0.000 | 30.429 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 59 | LEU | 0 | -0.074 | -0.021 | 26.123 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 60 | ILE | 0 | 0.062 | 0.029 | 30.734 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 61 | SER | 0 | 0.032 | -0.033 | 32.286 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 62 | MET | 0 | 0.053 | 0.021 | 34.232 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 63 | THR | 0 | 0.008 | -0.005 | 34.790 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 64 | MET | 0 | -0.031 | 0.034 | 31.471 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 65 | MET | 0 | -0.015 | 0.013 | 37.297 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 66 | MET | 0 | -0.021 | -0.010 | 40.208 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 67 | ASP | -1 | -0.907 | -0.957 | 39.407 | -7.713 | -7.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 68 | ALA | 0 | 0.027 | 0.018 | 41.411 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 69 | ILE | 0 | -0.061 | -0.020 | 43.108 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 70 | LEU | 0 | -0.005 | 0.001 | 42.731 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 71 | GLY | 0 | 0.037 | 0.030 | 46.606 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 72 | LEU | 0 | -0.059 | -0.045 | 50.183 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 73 | GLU | -1 | -0.946 | -0.966 | 52.143 | -5.486 | -5.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 74 | ARG | 1 | 0.788 | 0.864 | 52.477 | 6.015 | 6.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 75 | ILE | 0 | 0.008 | 0.014 | 46.606 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 76 | GLU | -1 | -0.909 | -0.948 | 49.058 | -6.151 | -6.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 77 | PHE | 0 | 0.003 | -0.019 | 46.227 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 78 | GLU | -1 | -0.731 | -0.833 | 49.289 | -6.212 | -6.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 79 | ARG | 1 | 0.830 | 0.889 | 46.611 | 6.669 | 6.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 80 | LEU | 0 | -0.031 | -0.024 | 44.019 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 81 | GLU | -1 | -0.906 | -0.950 | 46.746 | -6.288 | -6.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 82 | THR | 0 | -0.068 | -0.024 | 49.249 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 83 | MET | 0 | -0.026 | 0.002 | 44.086 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 84 | LYS | 1 | 0.860 | 0.928 | 43.143 | 6.806 | 6.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 85 | VAL | 0 | 0.008 | -0.014 | 37.121 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 86 | GLU | -1 | -0.957 | -1.010 | 38.368 | -7.974 | -7.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 87 | GLU | -1 | -0.876 | -0.926 | 39.450 | -7.147 | -7.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 88 | VAL | 0 | -0.010 | -0.007 | 38.471 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 89 | MET | 0 | -0.076 | -0.008 | 34.336 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 90 | ASN | 0 | 0.003 | -0.006 | 29.005 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 91 | ARG | 1 | 1.001 | 0.986 | 31.291 | 8.591 | 8.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 92 | ASN | 0 | -0.039 | -0.005 | 27.538 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 93 | ILE | 0 | -0.018 | 0.003 | 26.045 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 94 | PRO | 0 | -0.010 | -0.001 | 20.664 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 95 | ARG | 1 | 0.827 | 0.893 | 21.339 | 12.047 | 12.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 96 | LEU | 0 | -0.069 | -0.036 | 15.287 | -0.856 | -0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 97 | ARG | 1 | 0.984 | 0.987 | 16.301 | 18.396 | 18.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 98 | LEU | 0 | 0.033 | -0.003 | 16.035 | -1.341 | -1.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 99 | ASP | -1 | -0.917 | -0.954 | 13.191 | -21.320 | -21.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 100 | ASP | -1 | -0.739 | -0.843 | 12.274 | -21.426 | -21.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 101 | SER | 0 | 0.002 | -0.011 | 7.651 | -3.188 | -3.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 102 | LEU | 0 | 0.028 | 0.003 | 7.097 | 2.083 | 2.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 103 | MET | 0 | -0.009 | -0.003 | 5.677 | 1.603 | 1.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 104 | LYS | 1 | 0.861 | 0.938 | 8.368 | 21.397 | 21.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 105 | ALA | 0 | 0.024 | 0.016 | 11.778 | 1.725 | 1.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 106 | VAL | 0 | 0.018 | -0.008 | 10.181 | 1.549 | 1.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 107 | GLY | 0 | 0.027 | 0.016 | 12.193 | 1.349 | 1.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 108 | LEU | 0 | -0.006 | -0.002 | 13.910 | 1.399 | 1.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 109 | ILE | 0 | -0.002 | 0.007 | 15.083 | 1.124 | 1.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 110 | VAL | 0 | 0.012 | 0.025 | 15.453 | 0.586 | 0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 111 | ASN | 0 | 0.010 | 0.015 | 18.163 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 112 | HIS | 0 | -0.047 | -0.024 | 20.308 | 1.206 | 1.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 113 | PRO | 0 | 0.008 | 0.000 | 20.929 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 114 | PHE | 0 | -0.024 | -0.027 | 21.046 | -0.598 | -0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 115 | VAL | 0 | 0.006 | 0.011 | 18.637 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 116 | CYS | 0 | -0.002 | 0.011 | 21.061 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 117 | VAL | 0 | -0.025 | -0.016 | 18.184 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 118 | GLU | -1 | -0.822 | -0.896 | 20.951 | -12.101 | -12.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 119 | ASN | 0 | -0.055 | -0.048 | 20.907 | -0.821 | -0.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 120 | ASP | -1 | -0.880 | -0.953 | 19.801 | -15.862 | -15.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 121 | ASP | -1 | -0.913 | -0.934 | 22.658 | -12.095 | -12.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 122 | GLY | 0 | -0.028 | -0.019 | 25.235 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 123 | TYR | 0 | -0.052 | -0.022 | 26.215 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 124 | PHE | 0 | 0.004 | -0.008 | 25.179 | -0.696 | -0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 125 | ALA | 0 | 0.037 | 0.012 | 21.815 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 126 | GLY | 0 | 0.025 | 0.002 | 22.608 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 127 | ILE | 0 | -0.050 | -0.015 | 21.545 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 128 | PHE | 0 | 0.024 | 0.023 | 12.914 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 129 | THR | 0 | 0.032 | -0.005 | 17.954 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 130 | ARG | 1 | 0.893 | 0.932 | 17.713 | 13.284 | 13.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 131 | ARG | 1 | 0.956 | 0.987 | 18.438 | 12.827 | 12.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 132 | GLU | -1 | -0.781 | -0.892 | 16.760 | -15.884 | -15.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 133 | VAL | 0 | 0.015 | 0.012 | 12.958 | -0.993 | -0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 134 | LEU | 0 | 0.003 | -0.004 | 14.489 | -0.749 | -0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 135 | LYS | 1 | 0.816 | 0.907 | 17.213 | 15.739 | 15.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 136 | GLN | 0 | -0.034 | -0.026 | 10.384 | 1.733 | 1.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 137 | LEU | 0 | 0.006 | -0.003 | 13.276 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 138 | ASN | 0 | -0.027 | -0.023 | 14.191 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 139 | LYS | 1 | 0.916 | 0.969 | 14.140 | 21.090 | 21.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 140 | GLN | 0 | -0.096 | -0.038 | 9.533 | -2.065 | -2.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 141 | LEU | -1 | -0.924 | -0.936 | 13.734 | -17.204 | -17.204 | 0.000 | 0.000 | 0.000 | 0.000 |