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: 2GRLR
Calculation Name: 7OTC-i-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: i
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 | -1028087.403574 |
|---|---|
| FMO2-HF: Nuclear repulsion | 977649.61649 |
| FMO2-HF: Total energy | -50437.787084 |
| FMO2-MP2: Total energy | -50586.189816 |
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. |
| 130.679 | 132.718 | -0.014 | -0.893 | -1.132 | -0.001 |
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 | 0.056 | 0.053 | 3.599 | -8.300 | -6.413 | -0.013 | -0.888 | -0.987 | -0.001 |
| 20 | A | 23 | PRO | 0 | 0.082 | 0.036 | 4.995 | 3.256 | 3.408 | -0.001 | -0.005 | -0.145 | 0.000 |
| 4 | A | 7 | TYR | 0 | 0.007 | -0.009 | 5.810 | 4.418 | 4.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 8 | GLY | 0 | 0.068 | 0.048 | 8.570 | 1.922 | 1.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 9 | THR | 0 | -0.080 | -0.054 | 12.350 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 10 | GLY | 0 | 0.048 | 0.031 | 15.528 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 11 | ARG | 1 | 0.907 | 0.941 | 18.928 | 15.569 | 15.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 12 | ARG | 1 | 0.856 | 0.959 | 22.525 | 11.617 | 11.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 13 | LYS | 1 | 1.003 | 0.983 | 25.809 | 10.311 | 10.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 14 | SER | 0 | 0.002 | 0.003 | 28.028 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 15 | SER | 0 | -0.063 | -0.033 | 24.132 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 16 | ALA | 0 | -0.017 | -0.021 | 20.099 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 17 | ALA | 0 | -0.002 | 0.008 | 17.827 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 18 | ARG | 1 | 0.963 | 0.977 | 13.302 | 21.534 | 21.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 19 | VAL | 0 | 0.013 | 0.004 | 12.117 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 20 | PHE | 0 | -0.005 | -0.004 | 7.614 | -1.665 | -1.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 21 | ILE | 0 | 0.034 | 0.025 | 8.115 | 2.645 | 2.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 22 | LYS | 1 | 0.844 | 0.906 | 5.350 | 21.195 | 21.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 24 | GLY | 0 | -0.042 | -0.044 | 8.163 | -0.905 | -0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 25 | ASN | 0 | -0.002 | 0.000 | 11.014 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 26 | GLY | 0 | 0.102 | 0.069 | 14.436 | 1.108 | 1.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 27 | LYS | 1 | 0.823 | 0.941 | 15.117 | 17.597 | 17.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 28 | ILE | 0 | 0.069 | 0.017 | 14.930 | -1.117 | -1.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 29 | VAL | 0 | -0.069 | -0.032 | 14.316 | 1.296 | 1.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 30 | ILE | 0 | 0.029 | 0.010 | 16.030 | -1.002 | -1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 31 | ASN | 0 | -0.050 | -0.029 | 17.962 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 32 | GLN | 0 | 0.034 | 0.027 | 16.693 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 33 | ARG | 1 | 0.975 | 1.010 | 18.902 | 12.970 | 12.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 34 | SER | 0 | 0.065 | 0.030 | 20.193 | -0.726 | -0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 35 | LEU | 0 | 0.022 | -0.005 | 20.939 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 36 | GLU | -1 | -0.820 | -0.891 | 22.872 | -10.990 | -10.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 37 | GLN | 0 | 0.035 | 0.022 | 25.374 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 38 | TYR | 0 | -0.088 | -0.048 | 23.905 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 39 | PHE | 0 | -0.046 | -0.043 | 22.818 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 40 | GLY | 0 | 0.087 | 0.047 | 27.496 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 41 | ARG | 1 | 0.950 | 0.976 | 30.991 | 9.956 | 9.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 42 | GLU | -1 | -0.739 | -0.870 | 30.392 | -9.962 | -9.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 43 | THR | 0 | 0.005 | -0.011 | 30.131 | -0.439 | -0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 44 | ALA | 0 | -0.107 | -0.057 | 28.292 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 45 | ARG | 1 | 0.824 | 0.886 | 26.053 | 10.330 | 10.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 46 | MET | 0 | -0.005 | 0.014 | 25.160 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 47 | VAL | 0 | 0.028 | -0.010 | 25.401 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 48 | VAL | 0 | -0.089 | -0.047 | 20.300 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 49 | ARG | 1 | 0.971 | 0.984 | 20.844 | 12.189 | 12.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 50 | GLN | 0 | 0.024 | 0.021 | 22.024 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 51 | PRO | 0 | -0.051 | -0.034 | 19.255 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 52 | LEU | 0 | -0.022 | -0.022 | 16.220 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 53 | GLU | -1 | -0.878 | -0.936 | 20.063 | -13.155 | -13.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 54 | LEU | 0 | -0.066 | -0.017 | 21.378 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 55 | VAL | 0 | 0.016 | 0.002 | 16.185 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 56 | ASP | -1 | -0.853 | -0.897 | 19.070 | -14.827 | -14.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 57 | MET | 0 | -0.064 | -0.057 | 11.108 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 58 | VAL | 0 | -0.018 | 0.002 | 15.369 | -1.000 | -1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 59 | GLU | -1 | -0.800 | -0.889 | 17.255 | -16.465 | -16.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 60 | LYS | 1 | 0.835 | 0.901 | 13.146 | 16.756 | 16.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 61 | LEU | 0 | 0.001 | 0.002 | 9.781 | -2.336 | -2.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 62 | ASP | -1 | -0.872 | -0.902 | 10.357 | -21.357 | -21.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 63 | LEU | 0 | -0.030 | -0.008 | 10.289 | -2.684 | -2.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 64 | TYR | 0 | -0.021 | -0.022 | 10.616 | 1.653 | 1.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 65 | ILE | 0 | -0.029 | -0.011 | 12.218 | -0.907 | -0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 66 | THR | 0 | 0.009 | 0.005 | 14.764 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 67 | VAL | 0 | -0.044 | -0.022 | 16.871 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 68 | LYS | 1 | 1.016 | 1.008 | 20.147 | 13.120 | 13.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 69 | GLY | 0 | 0.036 | 0.022 | 22.967 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 70 | GLY | 0 | 0.008 | -0.009 | 26.219 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 71 | GLY | 0 | 0.057 | 0.030 | 28.794 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 72 | ILE | 0 | 0.072 | 0.025 | 28.718 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 73 | SER | 0 | 0.027 | 0.010 | 28.070 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 74 | GLY | 0 | -0.029 | -0.014 | 27.870 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 75 | GLN | 0 | 0.062 | 0.049 | 24.262 | -0.893 | -0.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 76 | ALA | 0 | 0.065 | 0.041 | 23.416 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 77 | GLY | 0 | -0.002 | -0.007 | 23.669 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 78 | ALA | 0 | -0.058 | -0.030 | 21.657 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 79 | ILE | 0 | 0.021 | 0.003 | 18.970 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 80 | ARG | 1 | 0.988 | 1.013 | 18.723 | 12.022 | 12.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 81 | HIS | 0 | -0.026 | -0.003 | 19.595 | -0.549 | -0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 82 | GLY | 0 | 0.038 | 0.002 | 16.438 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 83 | ILE | 0 | -0.005 | -0.008 | 14.417 | -1.456 | -1.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 84 | THR | 0 | 0.004 | 0.010 | 14.476 | -0.569 | -0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 85 | ARG | 1 | 0.890 | 0.934 | 14.767 | 18.810 | 18.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 86 | ALA | 0 | 0.027 | 0.016 | 10.295 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 87 | LEU | 0 | 0.013 | 0.010 | 9.888 | -2.458 | -2.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 88 | MET | 0 | -0.114 | -0.052 | 12.185 | 1.148 | 1.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 89 | GLU | -1 | -0.937 | -0.964 | 8.798 | -25.013 | -25.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 90 | TYR | 0 | -0.047 | -0.023 | 8.012 | -4.407 | -4.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 91 | ASP | -1 | -0.696 | -0.842 | 9.505 | -18.817 | -18.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 92 | GLU | -1 | -0.924 | -0.958 | 12.097 | -22.720 | -22.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 93 | SER | 0 | -0.031 | -0.019 | 15.350 | 1.445 | 1.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 94 | LEU | 0 | 0.033 | 0.031 | 17.513 | 1.091 | 1.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 95 | ARG | 1 | 0.758 | 0.849 | 15.822 | 17.928 | 17.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 96 | SER | 0 | 0.009 | -0.005 | 21.120 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 97 | GLU | -1 | -0.842 | -0.913 | 23.026 | -11.505 | -11.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 98 | LEU | 0 | 0.042 | 0.018 | 18.248 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 99 | ARG | 1 | 0.891 | 0.941 | 22.275 | 13.315 | 13.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 100 | LYS | 1 | 0.955 | 0.986 | 24.193 | 10.234 | 10.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 101 | ALA | 0 | 0.055 | 0.032 | 24.788 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 102 | GLY | 0 | -0.005 | 0.003 | 25.786 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 103 | PHE | 0 | 0.000 | -0.005 | 21.238 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 104 | VAL | 0 | 0.026 | 0.006 | 19.140 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 105 | THR | 0 | -0.092 | -0.049 | 21.136 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 106 | ARG | 1 | 0.910 | 0.952 | 22.841 | 12.238 | 12.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 107 | ASP | -1 | -0.776 | -0.866 | 24.242 | -10.261 | -10.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 108 | ALA | 0 | 0.031 | 0.026 | 27.597 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 109 | ARG | 1 | 0.824 | 0.901 | 29.404 | 10.339 | 10.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 110 | GLN | 0 | 0.016 | -0.001 | 29.502 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 111 | VAL | 0 | -0.050 | -0.030 | 33.135 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 112 | GLU | -1 | -0.809 | -0.883 | 36.219 | -7.795 | -7.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 113 | ARG | 1 | 0.975 | 0.982 | 39.270 | 7.534 | 7.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 114 | LYS | 1 | 0.905 | 0.948 | 40.605 | 6.886 | 6.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 115 | LYS | 1 | 0.906 | 0.953 | 43.466 | 7.311 | 7.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 116 | VAL | 0 | 0.095 | 0.046 | 47.104 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 117 | GLY | 0 | 0.063 | 0.035 | 50.542 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 118 | LEU | 0 | -0.077 | -0.019 | 48.156 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 119 | ARG | 1 | 0.971 | 0.973 | 50.024 | 5.905 | 5.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 120 | LYS | 1 | 0.998 | 0.990 | 44.588 | 7.086 | 7.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 121 | ALA | 0 | 0.036 | 0.021 | 43.222 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 122 | ARG | 1 | 0.875 | 0.917 | 42.598 | 7.439 | 7.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 123 | ARG | 1 | 0.985 | 1.001 | 47.055 | 6.251 | 6.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 124 | ARG | 1 | 1.053 | 1.018 | 49.889 | 5.954 | 5.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 125 | PRO | 0 | -0.054 | -0.038 | 53.140 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 126 | GLN | 0 | -0.004 | 0.007 | 55.835 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 127 | PHE | 0 | -0.015 | -0.003 | 58.448 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 128 | SER | 0 | 0.036 | -0.003 | 61.804 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 129 | LYS | 1 | 0.927 | 0.955 | 65.481 | 4.870 | 4.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 130 | ARG | 0 | 0.140 | 0.108 | 67.223 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |