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: JK4N9
Calculation Name: 7M4X-J-Other547
Preferred Name:
Target Type:
Ligand Name: eravacycline | n7-methyl-guanosine-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'-methyluridine 5'-monophosphate | zinc ion
Ligand 3-letter code: YQM | G7M | 2MG | MA6 | 2MA | 4OC | 6MZ | PSU | 3TD | 5MC | 5MU | OMG | UR3 | 4SU | H2U | OMU | ZN
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7M4X
Chain ID: J
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 | 122 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1001423.012445 |
|---|---|
| FMO2-HF: Nuclear repulsion | 953978.551926 |
| FMO2-HF: Total energy | -47444.46052 |
| FMO2-MP2: Total energy | -47581.903373 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1: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. |
| 75.498 | 88.188 | 11.969 | -8.192 | -16.466 | -0.075 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | GLN | 0 | 0.081 | 0.035 | 3.853 | 1.076 | 2.510 | -0.018 | -0.470 | -0.946 | 0.001 |
| 32 | A | 32 | TYR | 0 | 0.002 | -0.010 | 2.293 | -4.940 | -2.248 | 4.008 | -1.465 | -5.234 | -0.012 |
| 33 | A | 33 | ALA | 0 | -0.002 | 0.012 | 3.953 | 5.688 | 6.025 | 0.000 | -0.080 | -0.257 | 0.000 |
| 34 | A | 34 | SER | 0 | -0.008 | -0.034 | 2.359 | -36.945 | -34.265 | 3.222 | -3.111 | -2.792 | -0.033 |
| 35 | A | 35 | VAL | 0 | 0.023 | 0.010 | 3.782 | 6.946 | 7.033 | 0.001 | -0.019 | -0.069 | 0.000 |
| 62 | A | 62 | VAL | 0 | -0.006 | 0.002 | 4.307 | 0.775 | 0.822 | -0.001 | -0.007 | -0.039 | 0.000 |
| 65 | A | 65 | THR | 0 | -0.039 | -0.038 | 2.277 | -14.268 | -13.413 | 0.689 | -0.565 | -0.979 | -0.004 |
| 66 | A | 66 | LYS | 1 | 0.983 | 1.007 | 5.027 | 31.188 | 31.300 | -0.001 | -0.005 | -0.106 | 0.000 |
| 67 | A | 67 | PHE | 0 | -0.052 | -0.028 | 2.240 | -5.267 | -1.246 | 4.071 | -2.395 | -5.697 | -0.027 |
| 68 | A | 68 | GLY | 0 | 0.019 | 0.020 | 4.120 | 6.977 | 7.189 | -0.001 | -0.033 | -0.178 | 0.000 |
| 69 | A | 69 | ILE | 0 | -0.047 | -0.022 | 4.169 | -10.234 | -10.021 | -0.001 | -0.042 | -0.169 | 0.000 |
| 4 | A | 4 | THR | 0 | 0.043 | 0.016 | 6.019 | 1.453 | 1.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | GLU | -1 | -0.888 | -0.939 | 9.356 | -21.381 | -21.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | THR | 0 | -0.048 | -0.030 | 6.859 | -0.901 | -0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | MET | 0 | -0.016 | -0.003 | 9.807 | 1.268 | 1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | LEU | 0 | -0.053 | -0.026 | 6.558 | -3.213 | -3.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ASP | -1 | -0.823 | -0.906 | 10.706 | -19.465 | -19.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | VAL | 0 | -0.054 | -0.033 | 12.271 | -1.555 | -1.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ALA | 0 | 0.007 | 0.010 | 13.075 | 0.953 | 0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ASP | -1 | -0.741 | -0.851 | 15.020 | -16.946 | -16.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ASN | 0 | 0.002 | -0.012 | 18.276 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | SER | 0 | -0.022 | -0.032 | 18.906 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLY | 0 | -0.011 | -0.010 | 21.615 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | ALA | 0 | 0.005 | 0.001 | 18.522 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ARG | 1 | 0.898 | 0.943 | 18.598 | 14.593 | 14.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ARG | 1 | 0.932 | 0.968 | 14.554 | 19.229 | 19.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | VAL | 0 | -0.005 | -0.004 | 12.197 | 1.340 | 1.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | GLN | 0 | 0.003 | -0.011 | 13.050 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | CYS | 0 | -0.059 | -0.011 | 8.285 | 1.828 | 1.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ILE | 0 | 0.034 | 0.015 | 11.693 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | LYS | 1 | 0.905 | 0.941 | 12.388 | 20.770 | 20.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | VAL | 0 | 0.041 | 0.041 | 6.938 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | LEU | 0 | -0.025 | -0.012 | 9.744 | 2.442 | 2.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLY | 0 | 0.039 | 0.012 | 11.149 | -1.377 | -1.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | GLY | 0 | 0.014 | -0.004 | 12.963 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | SER | 0 | 0.006 | 0.010 | 13.338 | -0.731 | -0.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | HIS | 0 | 0.027 | 0.007 | 12.834 | -1.091 | -1.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | ARG | 1 | 0.827 | 0.938 | 7.101 | 30.455 | 30.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ARG | 1 | 0.963 | 0.982 | 6.114 | 23.452 | 23.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | GLY | 0 | 0.022 | 0.012 | 6.360 | 2.246 | 2.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ASP | -1 | -0.817 | -0.890 | 6.393 | -36.500 | -36.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ILE | 0 | -0.044 | -0.032 | 8.845 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ILE | 0 | -0.005 | -0.012 | 7.855 | -1.059 | -1.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | LYS | 1 | 0.873 | 0.938 | 10.918 | 18.829 | 18.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | VAL | 0 | 0.026 | -0.001 | 12.078 | -1.355 | -1.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | THR | 0 | -0.012 | -0.004 | 14.663 | 1.605 | 1.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | VAL | 0 | 0.014 | 0.012 | 16.766 | -1.109 | -1.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | LYS | 1 | 0.904 | 0.968 | 17.601 | 17.914 | 17.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLU | -1 | -0.839 | -0.934 | 19.216 | -15.358 | -15.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ALA | 0 | 0.029 | 0.002 | 20.213 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ILE | 0 | -0.030 | -0.003 | 22.878 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | PRO | 0 | 0.022 | -0.003 | 25.899 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | ARG | 1 | 0.917 | 0.954 | 29.564 | 9.810 | 9.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ALA | 0 | 0.027 | 0.043 | 25.199 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | ARG | 1 | 0.958 | 0.974 | 23.658 | 12.802 | 12.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | VAL | 0 | -0.019 | 0.005 | 21.407 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | LYS | 1 | 0.911 | 0.948 | 24.318 | 11.312 | 11.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | LYS | 1 | 0.971 | 0.978 | 22.702 | 11.938 | 11.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | GLY | 0 | 0.010 | 0.005 | 22.215 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ASP | -1 | -0.811 | -0.886 | 22.124 | -12.836 | -12.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | VAL | 0 | -0.023 | -0.023 | 18.846 | -0.953 | -0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | MET | 0 | -0.048 | -0.021 | 17.960 | 0.683 | 0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ASN | 0 | -0.019 | -0.008 | 15.527 | -1.123 | -1.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ALA | 0 | 0.025 | 0.010 | 12.058 | 0.864 | 0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | VAL | 0 | 0.021 | 0.028 | 10.334 | -0.996 | -0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | VAL | 0 | -0.005 | -0.017 | 7.678 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ARG | 1 | 0.787 | 0.876 | 7.763 | 25.406 | 25.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | ARG | 1 | 0.841 | 0.901 | 6.873 | 26.817 | 26.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | ARG | 1 | 0.769 | 0.863 | 10.296 | 22.009 | 22.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | PRO | 0 | 0.020 | -0.011 | 13.623 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ASP | -1 | -0.793 | -0.857 | 16.707 | -17.388 | -17.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | GLY | 0 | 0.010 | 0.020 | 15.510 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | SER | 0 | -0.039 | -0.026 | 15.044 | -1.308 | -1.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | VAL | 0 | -0.035 | -0.048 | 9.289 | -1.648 | -1.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ILE | 0 | 0.016 | 0.025 | 9.905 | 1.563 | 1.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | ARG | 1 | 0.951 | 0.968 | 7.855 | 23.048 | 23.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | PHE | 0 | 0.041 | 0.023 | 8.075 | 2.689 | 2.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ASP | -1 | -0.833 | -0.914 | 8.976 | -25.434 | -25.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ASP | -1 | -0.880 | -0.937 | 9.995 | -26.541 | -26.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ASN | 0 | 0.002 | -0.007 | 5.361 | -8.840 | -8.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ALA | 0 | 0.024 | 0.019 | 7.656 | 3.256 | 3.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ALA | 0 | 0.001 | -0.003 | 8.548 | -2.986 | -2.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | VAL | 0 | -0.006 | 0.014 | 10.670 | 2.037 | 2.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | ILE | 0 | 0.011 | -0.004 | 13.861 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | LEU | 0 | -0.044 | -0.015 | 14.200 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ASN | 0 | 0.047 | 0.015 | 17.919 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | ASN | 0 | 0.031 | 0.003 | 20.011 | -1.152 | -1.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ASN | 0 | -0.001 | -0.007 | 21.467 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | LYS | 1 | 0.912 | 0.964 | 16.718 | 16.239 | 16.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ALA | 0 | 0.092 | 0.062 | 18.014 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | PRO | 0 | 0.028 | 0.001 | 17.275 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ILE | 0 | -0.085 | -0.037 | 19.307 | 1.047 | 1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | ALA | 0 | 0.021 | 0.020 | 20.104 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | THR | 0 | 0.001 | -0.012 | 22.043 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ARG | 1 | 0.960 | 0.981 | 22.545 | 12.750 | 12.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | ILE | 0 | 0.030 | 0.017 | 16.278 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | PHE | 0 | -0.062 | -0.030 | 17.357 | 1.019 | 1.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | GLY | 0 | 0.050 | 0.028 | 15.916 | -1.304 | -1.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | PRO | 0 | 0.044 | 0.034 | 14.275 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | VAL | 0 | -0.007 | -0.008 | 12.753 | -1.739 | -1.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | THR | 0 | 0.014 | 0.007 | 10.394 | 0.804 | 0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ARG | 1 | 0.908 | 0.940 | 12.734 | 17.417 | 17.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | GLU | -1 | -0.776 | -0.889 | 10.411 | -24.304 | -24.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | LEU | 0 | -0.025 | -0.007 | 10.881 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | ARG | 1 | 0.907 | 0.963 | 14.099 | 15.612 | 15.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | THR | 0 | 0.015 | 0.004 | 16.077 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | GLU | -1 | -0.824 | -0.920 | 18.862 | -14.566 | -14.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLN | 0 | -0.053 | -0.016 | 16.120 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | PHE | 0 | -0.012 | -0.036 | 13.312 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | MET | 0 | 0.070 | 0.051 | 17.448 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | LYS | 1 | 0.880 | 0.952 | 20.251 | 13.845 | 13.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ILE | 0 | -0.013 | -0.018 | 14.432 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ILE | 0 | -0.031 | -0.020 | 15.989 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | SER | 0 | -0.032 | -0.022 | 18.810 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | LEU | 0 | -0.037 | -0.017 | 20.904 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | ALA | 0 | -0.036 | -0.004 | 17.540 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | PRO | 0 | -0.046 | -0.020 | 18.905 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | GLU | -1 | -0.896 | -0.938 | 18.842 | -14.843 | -14.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | VAL | 0 | -0.038 | -0.031 | 16.353 | -1.080 | -1.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | LEU | -1 | -0.745 | -0.840 | 12.956 | -19.891 | -19.891 | 0.000 | 0.000 | 0.000 | 0.000 |