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: 2G8MR
Calculation Name: 7OTC-l-Other547
Preferred Name:
Target Type:
Ligand Name: argyrin b | adenosine-5'-triphosphate | guanosine-5'-diphosphate | 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 | 5,6-dihydrouridine-5'-monophosphate | o2'-methylycytidine-5'-monophosphate | o2'-methyluridine 5'-monophosphate | (2s,3r)-2-azanyl-5-carbamimidamido-3-oxidanyl-pentanoic acid | (3r)-3-(methylsulfanyl)-l-aspartic acid | spermidine | 1,4-diaminobutane | magnesium ion | zinc ion
Ligand 3-letter code: 1I7 | ATP | GDP | G7M | 1MG | 2MG | MA6 | 2MA | 4OC | 6MZ | PSU | 3TD | 5MC | 5MU | OMG | UR3 | H2U | OMC | OMU | 4D4 | D2T | SPD | PUT | MG | ZN
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7OTC
Chain ID: l
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 | -903396.374104 |
|---|---|
| FMO2-HF: Nuclear repulsion | 855852.875793 |
| FMO2-HF: Total energy | -47543.498311 |
| FMO2-MP2: Total energy | -47682.167661 |
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. |
| 254.226 | 258.513 | 1.298 | -2.026 | -3.559 | -0.017 |
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 | 0.093 | 0.045 | 3.839 | -1.597 | -0.512 | 0.004 | -0.437 | -0.652 | 0.000 |
| 5 | A | 6 | GLN | 0 | -0.018 | -0.003 | 2.520 | -11.279 | -9.297 | 0.821 | -1.206 | -1.597 | -0.014 |
| 6 | A | 7 | LEU | 0 | -0.034 | -0.019 | 2.652 | 1.066 | 1.914 | 0.470 | -0.282 | -1.037 | -0.002 |
| 7 | A | 8 | VAL | 0 | 0.025 | 0.017 | 5.080 | 3.198 | 3.237 | -0.001 | -0.004 | -0.034 | 0.000 |
| 11 | A | 12 | ARG | 1 | 0.911 | 0.940 | 3.740 | 52.495 | 52.828 | 0.004 | -0.097 | -0.239 | -0.001 |
| 4 | A | 5 | ASN | 0 | 0.102 | 0.036 | 6.243 | 2.110 | 2.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | ARG | 1 | 0.949 | 0.984 | 6.743 | 31.422 | 31.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | LYS | 1 | 0.935 | 0.969 | 6.815 | 26.354 | 26.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | PRO | 0 | 0.067 | 0.047 | 6.355 | -4.475 | -4.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | ALA | 0 | 0.045 | 0.031 | 8.220 | 2.561 | 2.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | ARG | 1 | 0.959 | 0.982 | 11.215 | 16.597 | 16.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | LYS | 1 | 0.972 | 0.982 | 13.079 | 22.248 | 22.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | VAL | 0 | 0.051 | 0.031 | 15.753 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | ALA | 0 | 0.003 | 0.004 | 19.187 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | LYS | 1 | 0.983 | 0.987 | 22.203 | 13.088 | 13.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | SER | 0 | 0.050 | 0.026 | 24.864 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | ASN | 0 | -0.002 | -0.014 | 28.269 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | VAL | 0 | -0.026 | -0.011 | 30.531 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | PRO | 0 | 0.017 | 0.003 | 31.153 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | ALA | 0 | 0.049 | 0.027 | 32.990 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | LEU | 0 | 0.001 | 0.001 | 35.903 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | GLU | -1 | -0.839 | -0.907 | 34.112 | -8.432 | -8.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | ALA | 0 | -0.002 | 0.002 | 32.918 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | CYS | 0 | 0.011 | 0.038 | 34.674 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | PRO | 0 | 0.013 | -0.006 | 38.362 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | GLN | 0 | -0.034 | -0.026 | 39.397 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | LYS | 1 | 0.842 | 0.921 | 39.065 | 7.988 | 7.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | ARG | 1 | 0.979 | 0.994 | 43.133 | 6.502 | 6.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | GLY | 0 | 0.003 | 0.005 | 45.985 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | VAL | 0 | 0.017 | 0.023 | 47.557 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | CYS | 0 | -0.080 | -0.042 | 49.155 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | THR | 0 | -0.012 | -0.028 | 47.775 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | ARG | 1 | 1.021 | 1.012 | 48.532 | 6.390 | 6.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | VAL | 0 | -0.024 | 0.009 | 50.073 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | TYR | 0 | -0.036 | -0.023 | 45.356 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | THR | 0 | -0.020 | -0.016 | 50.549 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | THR | 0 | 0.022 | 0.007 | 45.582 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | THR | 0 | 0.062 | 0.035 | 46.658 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | PRO | 0 | -0.109 | -0.046 | 44.112 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | LYS | 1 | 0.908 | 0.975 | 35.852 | 8.728 | 8.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | LYS | 1 | 1.035 | 1.016 | 42.496 | 6.899 | 6.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | PRO | 0 | -0.010 | -0.018 | 40.193 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | ASN | 0 | -0.046 | -0.035 | 42.627 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | SER | 0 | 0.027 | 0.005 | 45.002 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | ALA | 0 | 0.004 | -0.002 | 48.360 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | LEU | 0 | 0.083 | 0.047 | 50.174 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | ARG | 1 | 0.836 | 0.895 | 44.704 | 7.074 | 7.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | LYS | 1 | 0.962 | 0.976 | 48.858 | 6.111 | 6.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | VAL | 0 | -0.032 | -0.019 | 45.358 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | CYS | 0 | -0.008 | 0.012 | 46.995 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | ARG | 1 | 0.875 | 0.934 | 41.325 | 7.097 | 7.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | VAL | 0 | 0.011 | 0.002 | 44.935 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | ARG | 1 | 1.015 | 1.017 | 44.483 | 6.359 | 6.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | LEU | 0 | -0.008 | -0.016 | 40.670 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | THR | 0 | -0.041 | -0.039 | 44.646 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ASN | 0 | -0.049 | -0.044 | 38.680 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | GLY | 0 | 0.017 | 0.013 | 41.528 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | PHE | 0 | -0.007 | 0.006 | 35.109 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | GLU | -1 | -0.788 | -0.872 | 40.888 | -6.828 | -6.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | VAL | 0 | -0.058 | -0.025 | 38.646 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | THR | 0 | -0.011 | -0.003 | 40.940 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | SER | 0 | -0.004 | -0.020 | 41.445 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | TYR | 0 | 0.009 | -0.002 | 43.639 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | ILE | 0 | 0.002 | 0.005 | 45.355 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | GLY | 0 | 0.006 | 0.009 | 47.841 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | GLY | 0 | -0.025 | -0.027 | 48.629 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | GLU | -1 | -0.910 | -0.948 | 51.841 | -6.015 | -6.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | GLY | 0 | 0.053 | 0.034 | 55.196 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | HIS | 0 | -0.042 | -0.035 | 53.829 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | ASN | 0 | 0.079 | 0.050 | 56.220 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | LEU | 0 | 0.028 | 0.025 | 51.789 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | GLN | 0 | 0.038 | 0.014 | 55.832 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | GLU | -1 | -0.808 | -0.935 | 53.543 | -6.111 | -6.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | HIS | 0 | 0.005 | 0.003 | 54.195 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | SER | 0 | -0.071 | -0.015 | 54.797 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | VAL | 0 | 0.005 | -0.004 | 51.680 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | ILE | 0 | 0.012 | -0.007 | 48.201 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | LEU | 0 | 0.034 | 0.006 | 46.530 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | ILE | 0 | -0.020 | 0.006 | 41.156 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | ARG | 1 | 0.943 | 0.967 | 40.945 | 7.525 | 7.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | GLY | 0 | 0.063 | 0.034 | 37.294 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | GLY | 0 | -0.004 | -0.006 | 36.828 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | ARG | 1 | 0.957 | 0.980 | 33.328 | 9.429 | 9.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | VAL | 0 | 0.055 | 0.035 | 37.597 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | LYS | 1 | 0.939 | 0.969 | 34.349 | 8.781 | 8.781 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ASP | -1 | -0.804 | -0.886 | 37.544 | -7.619 | -7.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | LEU | 0 | 0.075 | 0.041 | 39.881 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | PRO | 0 | 0.003 | -0.001 | 37.060 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | GLY | 0 | 0.029 | 0.020 | 36.435 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | VAL | 0 | -0.013 | 0.001 | 37.514 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | ARG | 1 | 0.845 | 0.911 | 32.255 | 9.225 | 9.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | TYR | 0 | 0.080 | 0.044 | 36.115 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | HIS | 0 | -0.046 | -0.018 | 40.129 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | THR | 0 | 0.075 | 0.028 | 43.279 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | VAL | 0 | -0.071 | -0.030 | 45.555 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | ARG | 1 | 0.794 | 0.872 | 47.910 | 6.201 | 6.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | GLY | 0 | -0.032 | -0.018 | 51.308 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | ALA | 0 | -0.039 | -0.007 | 50.308 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | LEU | 0 | -0.014 | -0.014 | 51.131 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | ASP | -1 | -0.713 | -0.833 | 54.291 | -5.626 | -5.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | CYS | 0 | -0.095 | -0.026 | 52.433 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | SER | 0 | 0.003 | -0.004 | 54.421 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | GLY | 0 | 0.028 | 0.010 | 54.867 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | VAL | 0 | -0.082 | -0.035 | 53.862 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | LYS | 1 | 0.967 | 0.975 | 56.294 | 5.397 | 5.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | ASP | -1 | -0.783 | -0.902 | 59.028 | -5.237 | -5.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ARG | 1 | 0.898 | 0.971 | 50.328 | 6.189 | 6.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | LYS | 1 | 0.939 | 0.958 | 57.619 | 5.251 | 5.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | GLN | 0 | 0.061 | 0.031 | 53.392 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | ALA | 0 | 0.002 | -0.015 | 49.227 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | ARG | 1 | 0.923 | 0.972 | 50.727 | 5.643 | 5.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | SER | 0 | 0.042 | 0.027 | 49.425 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | LYS | 1 | 0.945 | 0.969 | 43.522 | 7.242 | 7.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | TYR | 0 | -0.036 | -0.020 | 48.175 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | GLY | 0 | 0.083 | 0.049 | 51.183 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | VAL | 0 | -0.066 | -0.030 | 53.234 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | LYS | 1 | 0.999 | 0.988 | 56.241 | 5.574 | 5.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ARG | 1 | 0.912 | 0.964 | 58.772 | 5.264 | 5.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | PRO | 0 | -0.009 | -0.006 | 60.386 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | LYS | 1 | 0.931 | 0.956 | 63.598 | 4.949 | 4.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | ALA | -1 | -0.802 | -0.886 | 65.149 | -4.925 | -4.925 | 0.000 | 0.000 | 0.000 | 0.000 |