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: Y7912
Calculation Name: 7S1K-p-Other547
Preferred Name:
Target Type:
Ligand Name: radezolid | n7-methyl-guanosine-5'-monophosphate | 1n-methylguanosine-5'-monophosphate | 5'-o-(dihydroxyphosphanyl)-2,8-dimethyladenosine | 2n-methylguanosine-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 | 5,6-dihydrouridine-5'-monophosphate | o2'-methylycytidine-5'-monophosphate | o2'-methyluridine 5'-monophosphate | (2s,3r)-2-azanyl-5-carbamimidamido-3-oxidanyl-pentanoic acid
Ligand 3-letter code: RD8 | G7M | 1MG | 8AH | 2MG | 6MZ | PSU | 3TD | 5MC | 5MU | OMG | H2U | OMC | OMU | 4D4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7S1K
Chain ID: p
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 | 127 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1026789.183823 |
|---|---|
| FMO2-HF: Nuclear repulsion | 976351.378363 |
| FMO2-HF: Total energy | -50437.80546 |
| FMO2-MP2: Total energy | -50586.206456 |
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:4:ASN)
Summations of interaction energy for
fragment #1(A:4:ASN)
| 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. |
| 124.049 | 128.667 | 3.195 | -2.346 | -5.466 | -0.01 |
Interaction energy analysis for fragmet #1(A:4:ASN)
| 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 | 6 | TYR | 0 | 0.066 | 0.050 | 2.582 | -3.323 | 0.998 | 3.196 | -2.279 | -5.238 | -0.010 |
| 4 | A | 7 | TYR | 0 | -0.001 | -0.025 | 5.593 | 2.210 | 2.234 | -0.001 | 0.000 | -0.022 | 0.000 |
| 20 | A | 23 | PRO | 0 | 0.051 | 0.035 | 3.593 | 4.049 | 4.322 | 0.000 | -0.067 | -0.206 | 0.000 |
| 5 | A | 8 | GLY | 0 | 0.052 | 0.043 | 9.060 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 9 | THR | 0 | -0.061 | -0.029 | 12.640 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 10 | GLY | 0 | 0.032 | 0.021 | 16.005 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 11 | ARG | 1 | 0.895 | 0.934 | 19.265 | 13.445 | 13.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 12 | ARG | 1 | 0.953 | 1.002 | 22.939 | 10.525 | 10.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 13 | LYS | 1 | 0.927 | 0.964 | 26.338 | 9.433 | 9.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 14 | SER | 0 | 0.021 | 0.011 | 28.634 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 15 | SER | 0 | -0.045 | -0.021 | 25.435 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 16 | ALA | 0 | -0.027 | -0.036 | 21.831 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 17 | ALA | 0 | 0.002 | 0.005 | 19.119 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 18 | ARG | 1 | 0.942 | 0.971 | 14.850 | 17.516 | 17.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 19 | VAL | 0 | 0.023 | 0.000 | 12.717 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 20 | PHE | 0 | -0.013 | -0.004 | 8.357 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 21 | ILE | 0 | 0.041 | 0.019 | 7.530 | 2.036 | 2.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 22 | LYS | 1 | 0.910 | 0.946 | 4.946 | 35.055 | 35.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 24 | GLY | 0 | 0.024 | 0.005 | 6.552 | -1.768 | -1.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 25 | ASN | 0 | 0.053 | 0.024 | 9.297 | 0.871 | 0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 26 | GLY | 0 | 0.054 | 0.050 | 13.003 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 27 | LYS | 1 | 0.734 | 0.839 | 12.400 | 24.496 | 24.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 28 | ILE | 0 | -0.005 | -0.016 | 14.932 | -0.863 | -0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 29 | VAL | 0 | 0.004 | 0.009 | 15.377 | 0.944 | 0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 30 | ILE | 0 | 0.016 | -0.003 | 16.845 | -0.740 | -0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 31 | ASN | 0 | -0.064 | -0.042 | 19.676 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 32 | GLN | 0 | 0.033 | 0.028 | 17.407 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 33 | ARG | 1 | 0.926 | 0.986 | 20.609 | 12.167 | 12.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 34 | SER | 0 | 0.072 | 0.027 | 20.516 | -0.684 | -0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 35 | LEU | 0 | -0.015 | -0.014 | 21.532 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 36 | GLU | -1 | -0.861 | -0.955 | 23.142 | -12.636 | -12.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 37 | GLN | 0 | 0.050 | 0.047 | 24.555 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 38 | TYR | 0 | -0.094 | -0.068 | 24.573 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 39 | PHE | 0 | -0.036 | -0.016 | 23.485 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 40 | GLY | 0 | 0.028 | 0.026 | 27.937 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 41 | ARG | 1 | 0.965 | 0.979 | 29.410 | 9.310 | 9.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 42 | GLU | -1 | -0.846 | -0.907 | 31.112 | -9.914 | -9.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 43 | THR | 0 | 0.003 | -0.018 | 32.229 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 44 | ALA | 0 | -0.023 | -0.024 | 28.746 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 45 | ARG | 1 | 0.973 | 0.985 | 26.905 | 9.523 | 9.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 46 | MET | 0 | 0.026 | 0.020 | 25.576 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 47 | VAL | 0 | -0.015 | -0.003 | 24.832 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 48 | VAL | 0 | -0.013 | -0.029 | 20.076 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 49 | ARG | 1 | 0.964 | 0.974 | 20.147 | 12.930 | 12.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 50 | GLN | 0 | 0.019 | 0.023 | 21.025 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 51 | PRO | 0 | -0.057 | -0.038 | 17.662 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 52 | LEU | 0 | -0.012 | -0.006 | 14.539 | -0.736 | -0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 53 | GLU | -1 | -0.978 | -0.976 | 18.295 | -12.658 | -12.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 54 | LEU | 0 | 0.036 | 0.020 | 19.414 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 55 | VAL | 0 | -0.013 | -0.014 | 15.169 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 56 | ASP | -1 | -0.729 | -0.851 | 17.147 | -16.295 | -16.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 57 | MET | 0 | -0.058 | -0.022 | 15.885 | -1.212 | -1.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 58 | VAL | 0 | -0.032 | -0.023 | 15.261 | -1.268 | -1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 59 | GLU | -1 | -0.938 | -0.962 | 13.965 | -19.264 | -19.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 60 | LYS | 1 | 0.893 | 0.935 | 11.416 | 18.126 | 18.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 61 | LEU | 0 | -0.020 | -0.012 | 9.636 | -3.331 | -3.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 62 | ASP | -1 | -0.831 | -0.867 | 9.238 | -23.876 | -23.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 63 | LEU | 0 | -0.029 | -0.025 | 9.666 | -2.365 | -2.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 64 | TYR | 0 | -0.066 | -0.035 | 11.696 | 1.441 | 1.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 65 | ILE | 0 | -0.009 | -0.004 | 13.307 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 66 | THR | 0 | -0.037 | -0.023 | 16.087 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 67 | VAL | 0 | -0.036 | -0.007 | 18.578 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 68 | LYS | 1 | 0.995 | 1.004 | 21.492 | 12.980 | 12.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 69 | GLY | 0 | 0.081 | 0.042 | 24.528 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 70 | GLY | 0 | -0.001 | 0.009 | 27.577 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 71 | GLY | 0 | 0.078 | 0.039 | 30.236 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 72 | ILE | 0 | 0.078 | 0.037 | 29.126 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 73 | SER | 0 | 0.054 | 0.019 | 28.422 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 74 | GLY | 0 | -0.082 | -0.031 | 28.657 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 75 | GLN | 0 | 0.077 | 0.037 | 25.104 | -0.689 | -0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 76 | ALA | 0 | 0.056 | 0.037 | 23.893 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 77 | GLY | 0 | -0.008 | -0.006 | 23.816 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 78 | ALA | 0 | -0.060 | -0.044 | 22.564 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 79 | ILE | 0 | 0.052 | 0.009 | 19.078 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 80 | ARG | 1 | 0.931 | 0.999 | 18.988 | 11.994 | 11.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 81 | HIS | 0 | -0.055 | -0.022 | 19.470 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 82 | GLY | 0 | 0.051 | 0.009 | 16.745 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 83 | ILE | 0 | 0.035 | 0.017 | 14.397 | -0.985 | -0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 84 | THR | 0 | 0.006 | -0.003 | 14.567 | -0.635 | -0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 85 | ARG | 1 | 0.868 | 0.929 | 14.981 | 15.154 | 15.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 86 | ALA | 0 | 0.008 | 0.001 | 10.792 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 87 | LEU | 0 | 0.007 | 0.011 | 10.177 | -1.932 | -1.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 88 | MET | 0 | -0.104 | -0.046 | 12.220 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 89 | GLU | -1 | -0.865 | -0.923 | 6.754 | -38.223 | -38.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 90 | TYR | 0 | -0.064 | -0.036 | 8.692 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 91 | ASP | -1 | -0.775 | -0.847 | 11.497 | -18.537 | -18.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 92 | GLU | -1 | -0.952 | -1.012 | 14.009 | -16.281 | -16.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 93 | SER | 0 | -0.041 | -0.023 | 15.987 | 0.795 | 0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 94 | LEU | 0 | 0.072 | 0.041 | 14.325 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 95 | ARG | 1 | 0.933 | 0.964 | 15.771 | 17.408 | 17.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 96 | SER | 0 | -0.063 | -0.047 | 18.365 | 1.007 | 1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 97 | GLU | -1 | -0.897 | -0.950 | 20.445 | -13.971 | -13.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 98 | LEU | 0 | 0.057 | 0.030 | 17.254 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 99 | ARG | 1 | 0.879 | 0.928 | 21.058 | 12.348 | 12.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 100 | LYS | 1 | 0.906 | 0.954 | 23.307 | 12.216 | 12.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 101 | ALA | 0 | 0.046 | 0.042 | 23.502 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 102 | GLY | 0 | -0.010 | 0.003 | 25.537 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 103 | PHE | 0 | -0.014 | -0.026 | 21.296 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 104 | VAL | 0 | 0.059 | 0.031 | 19.729 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 105 | THR | 0 | -0.064 | -0.017 | 21.868 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 106 | ARG | 1 | 0.864 | 0.926 | 23.741 | 11.112 | 11.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 107 | ASP | -1 | -0.771 | -0.875 | 25.269 | -9.510 | -9.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 108 | ALA | 0 | 0.041 | 0.024 | 28.654 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 109 | ARG | 1 | 0.834 | 0.898 | 30.490 | 9.543 | 9.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 110 | GLN | 0 | -0.011 | -0.008 | 32.755 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 111 | VAL | 0 | -0.026 | -0.018 | 33.825 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 112 | GLU | -1 | -0.779 | -0.856 | 37.150 | -7.252 | -7.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 113 | ARG | 1 | 0.971 | 0.972 | 39.607 | 7.005 | 7.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 114 | LYS | 1 | 0.921 | 0.959 | 41.634 | 6.409 | 6.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 115 | LYS | 1 | 0.851 | 0.919 | 44.150 | 6.896 | 6.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 116 | VAL | 0 | 0.094 | 0.041 | 47.973 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 117 | GLY | 0 | 0.061 | 0.036 | 51.391 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 118 | LEU | 0 | -0.066 | -0.017 | 49.034 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 119 | ARG | 1 | 0.983 | 0.982 | 51.155 | 5.611 | 5.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 120 | LYS | 1 | 0.985 | 0.981 | 45.444 | 6.595 | 6.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 121 | ALA | 0 | 0.019 | 0.012 | 43.558 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 122 | ARG | 1 | 0.949 | 0.951 | 42.659 | 7.120 | 7.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 123 | ARG | 1 | 0.890 | 0.959 | 48.197 | 5.971 | 5.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 124 | ARG | 1 | 1.074 | 1.036 | 50.742 | 5.786 | 5.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 125 | PRO | 0 | -0.001 | 0.000 | 54.088 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 126 | GLN | 0 | -0.005 | -0.005 | 56.884 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 127 | PHE | 0 | 0.012 | -0.001 | 59.407 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 128 | SER | 0 | -0.004 | -0.030 | 62.121 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 129 | LYS | 1 | 0.917 | 0.957 | 65.891 | 4.586 | 4.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 130 | ARG | 0 | 0.144 | 0.122 | 68.731 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |