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: LR9G9
Calculation Name: 6OSK-q-Other547
Preferred Name:
Target Type:
Ligand Name: n7-methyl-guanosine-5'-monophosphate | 1n-methylguanosine-5'-monophosphate | 2n-methylguanosine-5'-monophosphate | 6n-dimethyladenosine-5'-monophoshate | 2-methyladenosine-5'-monophosphate | 4n,o2'-methylcytidine-5'-monophosphate | n6-methyladenosine-5'-monophosphate | pseudouridine-5'-monophosphate | (1s)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-o-phosphono-d-ribitol | 5-methylcytidine-5'-monophosphate | 5-methyluridine 5'-monophosphate | o2'-methylguanosine-5'-monophosphate | 3-methyluridine-5'-monophoshate | 4-thiouridine-5'-monophosphate | 5,6-dihydrouridine-5'-monophosphate | o2'-methylycytidine-5'-monophosphate | o2'-methyluridine 5'-monophosphate | (3s)-3-(methylsulfanyl)-l-aspartic acid | n-formylmethionine
Ligand 3-letter code: G7M | 1MG | 2MG | MA6 | 2MA | 4OC | 6MZ | PSU | 3TD | 5MC | 5MU | OMG | UR3 | 4SU | H2U | OMC | OMU | 0TD | FME
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 6OSK
Chain ID: q
UniProt ID: P0ADY7
Base Structure: ElectronMicroscopy
Registration Date: 2025-10-06
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 | 123 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -901292.22156 |
|---|---|
| FMO2-HF: Nuclear repulsion | 853749.021699 |
| FMO2-HF: Total energy | -47543.19986 |
| FMO2-MP2: Total energy | -47681.860631 |
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:2:ALA)
Summations of interaction energy for
fragment #1(A:2: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. |
| 229.22 | 229.368 | 9.316 | -4.764 | -4.7 | -0.06 |
Interaction energy analysis for fragmet #1(A:2: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 | A | 4 | VAL | 0 | 0.100 | 0.047 | 3.871 | -0.915 | -0.043 | -0.003 | -0.328 | -0.541 | 0.001 |
| 5 | A | 6 | GLN | 0 | -0.005 | -0.006 | 1.799 | -35.018 | -36.734 | 8.854 | -4.073 | -3.065 | -0.061 |
| 6 | A | 7 | LEU | 0 | -0.041 | -0.016 | 2.987 | 0.967 | 1.489 | 0.082 | -0.138 | -0.465 | 0.000 |
| 11 | A | 12 | ARG | 1 | 0.904 | 0.946 | 2.613 | 47.869 | 48.339 | 0.383 | -0.225 | -0.629 | 0.000 |
| 4 | A | 5 | ASN | 0 | 0.088 | 0.030 | 6.226 | 3.238 | 3.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | VAL | 0 | 0.039 | 0.024 | 5.979 | 3.268 | 3.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | ARG | 1 | 0.976 | 1.000 | 8.027 | 33.214 | 33.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | LYS | 1 | 0.937 | 0.970 | 7.621 | 32.418 | 32.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | PRO | 0 | 0.071 | 0.044 | 7.195 | -4.386 | -4.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | ALA | 0 | 0.023 | 0.017 | 8.619 | 2.593 | 2.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | ARG | 1 | 0.966 | 0.981 | 11.432 | 19.735 | 19.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | LYS | 1 | 0.974 | 0.980 | 14.016 | 19.338 | 19.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | VAL | 0 | 0.063 | 0.034 | 16.291 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | ALA | 0 | 0.006 | 0.008 | 19.881 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | LYS | 1 | 0.944 | 0.982 | 22.192 | 11.824 | 11.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | SER | 0 | 0.054 | 0.027 | 25.334 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | ASN | 0 | -0.019 | -0.024 | 28.692 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | VAL | 0 | 0.006 | -0.002 | 30.461 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | PRO | 0 | -0.017 | -0.017 | 31.665 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | ALA | 0 | 0.043 | 0.024 | 33.332 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | LEU | 0 | 0.036 | 0.016 | 36.343 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | GLU | -1 | -0.838 | -0.903 | 34.666 | -8.139 | -8.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | ALA | 0 | -0.009 | -0.005 | 33.015 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | CYS | 0 | 0.014 | 0.042 | 34.882 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | PRO | 0 | 0.015 | 0.005 | 38.369 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | GLN | 0 | -0.021 | -0.032 | 39.381 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | LYS | 1 | 0.801 | 0.895 | 39.434 | 7.909 | 7.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | ARG | 1 | 0.993 | 1.011 | 43.439 | 6.372 | 6.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | GLY | 0 | -0.010 | 0.004 | 46.379 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | VAL | 0 | 0.018 | 0.022 | 47.931 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | CYS | 0 | -0.071 | -0.027 | 49.778 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | THR | 0 | -0.019 | -0.028 | 48.744 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | ARG | 1 | 0.944 | 0.980 | 49.416 | 6.365 | 6.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | VAL | 0 | -0.003 | 0.005 | 50.783 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | TYR | 0 | -0.021 | -0.016 | 46.020 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | THR | 0 | 0.008 | -0.002 | 50.373 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | THR | 0 | -0.048 | -0.031 | 45.082 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | THR | 0 | 0.079 | 0.050 | 46.555 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | PRO | 0 | -0.068 | -0.021 | 43.750 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | LYS | 1 | 0.906 | 0.939 | 35.869 | 8.490 | 8.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | LYS | 1 | 1.036 | 1.004 | 40.370 | 7.602 | 7.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | PRO | 0 | -0.078 | -0.041 | 39.270 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | ASN | 0 | -0.006 | 0.002 | 42.453 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | SER | 0 | 0.051 | 0.025 | 45.212 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | ALA | 0 | 0.008 | -0.004 | 48.035 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | LEU | 0 | 0.083 | 0.048 | 49.699 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | ARG | 1 | 0.828 | 0.889 | 44.341 | 6.994 | 6.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | LYS | 1 | 0.966 | 0.981 | 48.548 | 6.023 | 6.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | VAL | 0 | -0.035 | -0.017 | 44.780 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | CYS | 0 | 0.008 | 0.025 | 47.299 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | ARG | 1 | 0.867 | 0.932 | 42.378 | 7.029 | 7.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | VAL | 0 | -0.011 | -0.020 | 45.146 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | ARG | 1 | 0.948 | 0.980 | 45.272 | 6.507 | 6.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | LEU | 0 | -0.014 | -0.024 | 41.252 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | THR | 0 | -0.033 | -0.045 | 45.242 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ASN | 0 | -0.040 | -0.037 | 39.570 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | GLY | 0 | 0.029 | 0.023 | 42.237 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | PHE | 0 | -0.029 | -0.005 | 36.446 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | GLU | -1 | -0.741 | -0.832 | 41.804 | -6.670 | -6.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | VAL | 0 | -0.015 | 0.000 | 39.564 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | THR | 0 | -0.002 | -0.002 | 41.003 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | SER | 0 | -0.048 | -0.046 | 41.656 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | TYR | 0 | 0.010 | 0.000 | 43.374 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | ILE | 0 | 0.044 | 0.034 | 45.100 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | GLY | 0 | 0.001 | 0.005 | 47.521 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | GLY | 0 | -0.002 | -0.012 | 48.213 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | GLU | -1 | -0.952 | -0.967 | 51.135 | -5.799 | -5.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | GLY | 0 | 0.034 | 0.018 | 54.605 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | HIS | 0 | -0.028 | -0.029 | 53.270 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | ASN | 0 | 0.037 | 0.016 | 55.968 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | LEU | 0 | 0.011 | 0.014 | 52.297 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | GLN | 0 | 0.006 | 0.002 | 55.780 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | GLU | -1 | -0.808 | -0.928 | 55.109 | -5.871 | -5.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | HIS | 0 | -0.021 | -0.019 | 54.916 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | SER | 0 | -0.043 | -0.013 | 54.639 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | VAL | 0 | 0.006 | -0.012 | 52.315 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | ILE | 0 | 0.016 | 0.007 | 47.668 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | LEU | 0 | 0.029 | 0.002 | 46.129 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | ILE | 0 | -0.006 | 0.002 | 41.029 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | ARG | 1 | 0.959 | 0.969 | 40.750 | 7.289 | 7.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | GLY | 0 | 0.018 | 0.021 | 37.775 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | GLY | 0 | 0.000 | -0.004 | 36.316 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | ARG | 1 | 0.938 | 0.969 | 31.279 | 9.556 | 9.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | VAL | 0 | 0.029 | 0.022 | 36.902 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | LYS | 1 | 0.930 | 0.955 | 34.098 | 8.603 | 8.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ASP | -1 | -0.807 | -0.868 | 37.275 | -7.482 | -7.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | LEU | 0 | 0.082 | 0.042 | 39.540 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | PRO | 0 | -0.006 | 0.005 | 37.449 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | GLY | 0 | 0.028 | 0.006 | 36.853 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | VAL | 0 | -0.010 | 0.007 | 37.926 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | ARG | 1 | 0.926 | 0.949 | 32.554 | 9.212 | 9.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | TYR | 0 | 0.068 | 0.029 | 36.564 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | HIS | 0 | -0.036 | 0.017 | 40.003 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | THR | 0 | 0.053 | 0.009 | 43.008 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | VAL | 0 | -0.074 | -0.043 | 45.681 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | ARG | 1 | 0.729 | 0.813 | 47.727 | 6.128 | 6.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | GLY | 0 | -0.003 | 0.001 | 50.926 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | ALA | 0 | -0.034 | -0.029 | 50.441 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | LEU | 0 | -0.023 | -0.021 | 51.188 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | ASP | -1 | -0.728 | -0.816 | 54.286 | -5.554 | -5.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | CYS | -1 | -0.844 | -0.852 | 52.691 | -5.934 | -5.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | SER | 0 | -0.014 | -0.017 | 54.713 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | GLY | 0 | 0.015 | -0.004 | 54.745 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | VAL | 0 | -0.070 | -0.030 | 52.565 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | LYS | 1 | 0.998 | 0.990 | 55.684 | 5.201 | 5.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | ASP | -1 | -0.856 | -0.918 | 59.008 | -5.088 | -5.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ARG | 1 | 0.915 | 0.975 | 51.135 | 6.015 | 6.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | LYS | 1 | 0.998 | 0.979 | 57.180 | 5.006 | 5.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | GLN | 0 | 0.047 | 0.026 | 53.400 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | ALA | 0 | -0.006 | -0.021 | 48.931 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | ARG | 1 | 0.927 | 0.976 | 50.403 | 5.537 | 5.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | SER | 0 | 0.043 | 0.015 | 49.588 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | LYS | 1 | 0.898 | 0.953 | 43.245 | 7.033 | 7.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | TYR | 0 | -0.034 | -0.025 | 47.837 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | GLY | 0 | 0.094 | 0.062 | 51.104 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | VAL | 0 | -0.015 | 0.002 | 53.104 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | LYS | 1 | 0.990 | 0.985 | 56.277 | 5.493 | 5.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ARG | 1 | 0.935 | 0.963 | 58.704 | 5.237 | 5.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | PRO | 0 | -0.014 | 0.002 | 59.966 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | LYS | 1 | 0.939 | 0.952 | 63.062 | 4.741 | 4.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | ALA | -1 | -0.848 | -0.903 | 66.006 | -4.585 | -4.585 | 0.000 | 0.000 | 0.000 | 0.000 |