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: LR729
Calculation Name: 7OTC-P-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: 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 | 114 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -877989.61674 |
|---|---|
| FMO2-HF: Nuclear repulsion | 833346.877858 |
| FMO2-HF: Total energy | -44642.738882 |
| FMO2-MP2: Total energy | -44775.917351 |
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:SER)
Summations of interaction energy for
fragment #1(A:2:SER)
| 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. |
| 146.498 | 150.554 | 0.68 | -1.69 | -3.046 | 0 |
Interaction energy analysis for fragmet #1(A:2:SER)
| 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 | ILE | 0 | 0.079 | 0.055 | 3.449 | 2.379 | 4.293 | -0.007 | -0.809 | -1.098 | -0.003 |
| 4 | A | 5 | ILE | 0 | 0.034 | 0.025 | 2.677 | 0.484 | 2.143 | 0.687 | -0.731 | -1.616 | 0.003 |
| 5 | A | 6 | LYS | 1 | 0.919 | 0.959 | 3.881 | 46.770 | 47.253 | 0.000 | -0.150 | -0.332 | 0.000 |
| 6 | A | 7 | GLN | 0 | -0.081 | -0.050 | 5.547 | 3.410 | 3.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | LEU | 0 | 0.068 | 0.044 | 8.114 | 2.622 | 2.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | GLU | -1 | -0.880 | -0.939 | 6.845 | -36.759 | -36.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | GLN | 0 | -0.010 | -0.021 | 9.172 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | GLU | -1 | -0.891 | -0.938 | 11.487 | -22.214 | -22.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | GLN | 0 | -0.023 | -0.013 | 13.168 | 1.359 | 1.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | MET | 0 | -0.115 | -0.037 | 12.576 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | LYS | 1 | 0.867 | 0.959 | 15.245 | 14.802 | 14.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | GLN | 0 | -0.002 | -0.017 | 18.648 | -0.938 | -0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | ASP | -1 | -0.871 | -0.936 | 20.165 | -13.096 | -13.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | VAL | 0 | -0.047 | -0.018 | 19.394 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | PRO | 0 | 0.000 | -0.002 | 22.653 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | SER | 0 | -0.016 | -0.002 | 23.747 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | PHE | 0 | -0.004 | -0.003 | 22.980 | 0.632 | 0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | ARG | 1 | 0.926 | 0.953 | 24.400 | 10.847 | 10.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | PRO | 0 | -0.011 | -0.005 | 24.468 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | GLY | 0 | 0.001 | -0.022 | 27.319 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | ASP | -1 | -0.771 | -0.870 | 29.177 | -10.211 | -10.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | THR | 0 | -0.034 | -0.020 | 31.028 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | VAL | 0 | 0.000 | -0.006 | 28.103 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | GLU | -1 | -0.820 | -0.926 | 31.417 | -8.939 | -8.939 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | VAL | 0 | -0.029 | -0.015 | 27.294 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | LYS | 1 | 0.897 | 0.958 | 30.118 | 9.328 | 9.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | VAL | 0 | 0.006 | -0.006 | 27.812 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | TRP | 0 | 0.005 | -0.007 | 28.122 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | VAL | 0 | -0.042 | -0.020 | 30.384 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | VAL | 0 | -0.015 | -0.030 | 30.269 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | GLU | -1 | -0.850 | -0.911 | 33.402 | -8.209 | -8.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | GLY | 0 | 0.056 | 0.033 | 35.234 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | SER | 0 | 0.016 | 0.000 | 35.574 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | LYS | 1 | 0.840 | 0.936 | 37.543 | 8.371 | 8.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | LYS | 1 | 0.929 | 0.960 | 32.031 | 9.458 | 9.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | ARG | 1 | 0.969 | 0.981 | 35.293 | 8.213 | 8.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | LEU | 0 | 0.067 | 0.047 | 31.689 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | GLN | 0 | -0.034 | -0.016 | 33.585 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | ALA | 0 | -0.007 | -0.008 | 33.530 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | PHE | 0 | -0.033 | -0.028 | 31.108 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | GLU | -1 | -0.894 | -0.933 | 32.264 | -8.651 | -8.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | GLY | 0 | 0.026 | 0.010 | 33.375 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | VAL | 0 | -0.016 | 0.001 | 31.808 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | VAL | 0 | 0.018 | 0.018 | 25.749 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | ILE | 0 | 0.006 | 0.002 | 27.729 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | ALA | 0 | -0.017 | -0.021 | 23.542 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | ILE | 0 | 0.044 | 0.039 | 19.563 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | ARG | 1 | 0.865 | 0.935 | 13.584 | 20.444 | 20.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | ASN | 0 | 0.077 | 0.032 | 15.082 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | ARG | 1 | 0.858 | 0.909 | 11.017 | 22.132 | 22.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | GLY | 0 | 0.095 | 0.065 | 9.908 | -1.531 | -1.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | LEU | 0 | 0.136 | 0.087 | 10.234 | 2.218 | 2.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | HIS | 0 | -0.043 | -0.030 | 8.450 | 4.827 | 4.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | SER | 0 | -0.046 | -0.040 | 13.022 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | ALA | 0 | 0.001 | 0.021 | 15.424 | 0.774 | 0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | PHE | 0 | 0.002 | 0.000 | 18.921 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | THR | 0 | -0.021 | -0.011 | 22.375 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | VAL | 0 | -0.004 | 0.010 | 25.471 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | ARG | 1 | 0.886 | 0.930 | 28.976 | 9.175 | 9.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | LYS | 1 | 0.880 | 0.941 | 32.298 | 8.852 | 8.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | ILE | 0 | -0.007 | 0.000 | 35.793 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | SER | 0 | -0.018 | -0.020 | 38.467 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | ASN | 0 | 0.000 | -0.001 | 40.457 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | GLY | 0 | 0.045 | 0.037 | 43.482 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | GLU | -1 | -0.905 | -0.936 | 40.129 | -7.705 | -7.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | GLY | 0 | -0.040 | -0.035 | 37.801 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | VAL | 0 | 0.006 | 0.010 | 33.475 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | GLU | -1 | -0.762 | -0.856 | 29.654 | -10.424 | -10.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | ARG | 1 | 0.957 | 0.987 | 27.547 | 10.866 | 10.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | VAL | 0 | -0.010 | -0.001 | 21.977 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | PHE | 0 | 0.001 | 0.001 | 23.398 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | GLN | 0 | 0.041 | 0.006 | 17.544 | -1.084 | -1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | THR | 0 | -0.026 | -0.046 | 18.305 | 0.624 | 0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | HIS | 0 | 0.075 | 0.034 | 15.280 | 1.037 | 1.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | SER | 0 | 0.011 | 0.025 | 18.245 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | PRO | 0 | 0.069 | 0.023 | 20.283 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | VAL | 0 | -0.018 | -0.001 | 23.354 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | VAL | 0 | -0.047 | -0.033 | 23.374 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | ASP | -1 | -0.849 | -0.899 | 24.803 | -10.973 | -10.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | SER | 0 | 0.036 | 0.006 | 26.803 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | ILE | 0 | -0.045 | -0.023 | 23.570 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | SER | 0 | 0.013 | 0.002 | 27.971 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | VAL | 0 | 0.014 | -0.001 | 29.427 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | LYS | 1 | 0.901 | 0.957 | 31.913 | 9.330 | 9.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | ARG | 1 | 0.896 | 0.955 | 34.459 | 8.412 | 8.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ARG | 1 | 0.840 | 0.924 | 32.504 | 8.506 | 8.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | GLY | 0 | 0.045 | 0.025 | 32.690 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | ALA | 0 | -0.057 | -0.028 | 32.752 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | VAL | 0 | 0.002 | -0.002 | 30.143 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | ARG | 1 | 0.962 | 0.981 | 31.393 | 9.097 | 9.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | LYS | 1 | 0.965 | 0.974 | 28.612 | 10.194 | 10.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | ALA | 0 | 0.041 | 0.025 | 23.493 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | LYS | 1 | 0.857 | 0.937 | 20.805 | 14.014 | 14.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | LEU | 0 | -0.016 | -0.013 | 26.912 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | TYR | 0 | 0.049 | 0.007 | 24.213 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | TYR | 0 | 0.055 | 0.038 | 30.749 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | LEU | 0 | -0.046 | -0.027 | 33.149 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | ARG | 1 | 0.805 | 0.873 | 28.099 | 10.657 | 10.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | GLU | -1 | -0.849 | -0.920 | 35.510 | -8.891 | -8.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | ARG | 1 | 0.862 | 0.937 | 37.833 | 8.397 | 8.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | THR | 0 | 0.080 | 0.035 | 39.876 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | GLY | 0 | 0.060 | 0.024 | 42.384 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | LYS | 1 | 0.948 | 0.962 | 43.244 | 6.445 | 6.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ALA | 0 | 0.066 | 0.030 | 42.844 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | ALA | 0 | 0.012 | 0.009 | 38.670 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | ARG | 1 | 0.876 | 0.956 | 38.407 | 7.085 | 7.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ILE | 0 | 0.010 | 0.018 | 34.719 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | LYS | 1 | 0.953 | 0.971 | 38.001 | 8.250 | 8.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | GLU | -1 | -0.774 | -0.888 | 37.264 | -8.627 | -8.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | ARG | 1 | 0.760 | 0.865 | 30.626 | 10.082 | 10.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | LEU | 0 | 0.006 | -0.006 | 36.541 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | ASN | -1 | -0.785 | -0.866 | 33.703 | -8.590 | -8.590 | 0.000 | 0.000 | 0.000 | 0.000 |