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: Y7J12
Calculation Name: 7OTC-M-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: M
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 | 136 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1152420.938373 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1098977.915233 |
| FMO2-HF: Total energy | -53443.023139 |
| FMO2-MP2: Total energy | -53598.184767 |
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. |
| 317.178 | 322.862 | 7.064 | -3.873 | -8.871 | -0.023 |
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 | 0.078 | 0.027 | 3.191 | 2.973 | 5.755 | 0.085 | -1.183 | -1.684 | -0.007 |
| 4 | A | 4 | PRO | 0 | 0.011 | 0.019 | 4.771 | 0.027 | 0.058 | -0.001 | -0.009 | -0.020 | 0.000 |
| 42 | A | 42 | THR | 0 | 0.001 | 0.004 | 5.359 | -1.464 | -1.410 | -0.001 | -0.008 | -0.045 | 0.000 |
| 43 | A | 43 | ALA | 0 | 0.015 | 0.001 | 2.756 | -1.488 | -1.606 | 2.586 | -0.792 | -1.675 | 0.001 |
| 44 | A | 44 | ARG | 1 | 0.975 | 0.969 | 2.247 | 27.585 | 29.742 | 2.853 | -1.120 | -3.890 | -0.008 |
| 45 | A | 45 | GLN | 0 | 0.067 | 0.045 | 4.473 | -1.248 | -1.214 | 0.015 | 0.040 | -0.089 | 0.000 |
| 47 | A | 47 | GLU | -1 | -0.866 | -0.907 | 2.379 | -58.643 | -58.027 | 1.529 | -0.771 | -1.373 | -0.009 |
| 48 | A | 48 | ALA | 0 | 0.034 | 0.009 | 5.039 | 2.635 | 2.648 | -0.001 | -0.004 | -0.007 | 0.000 |
| 50 | A | 50 | ARG | 1 | 0.907 | 0.953 | 3.888 | 49.754 | 49.869 | -0.001 | -0.026 | -0.088 | 0.000 |
| 5 | A | 5 | LYS | 1 | 0.967 | 0.980 | 8.513 | 30.120 | 30.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | ARG | 1 | 1.022 | 1.019 | 10.081 | 18.097 | 18.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | THR | 0 | -0.033 | -0.025 | 11.162 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | LYS | 1 | 0.985 | 1.001 | 13.933 | 14.125 | 14.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | PHE | 0 | 0.061 | 0.024 | 16.340 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ARG | 1 | 1.012 | 1.011 | 13.768 | 14.399 | 14.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | LYS | 1 | 0.869 | 0.936 | 13.842 | 14.736 | 14.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | MET | 0 | 0.049 | 0.035 | 14.933 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | HIS | 0 | 0.075 | 0.039 | 17.032 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | LYS | 1 | 0.954 | 0.974 | 18.236 | 12.700 | 12.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLY | 0 | 0.053 | 0.032 | 18.668 | -0.573 | -0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | ARG | 1 | 0.941 | 0.950 | 20.984 | 11.847 | 11.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ASN | 0 | -0.016 | -0.002 | 18.473 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ARG | 1 | 1.009 | 1.001 | 21.207 | 10.503 | 10.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | GLY | 0 | 0.078 | 0.043 | 23.578 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | LEU | 0 | 0.061 | 0.027 | 24.998 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ALA | 0 | -0.031 | -0.007 | 21.235 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | GLN | 0 | 0.068 | 0.044 | 21.547 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | GLY | 0 | -0.007 | -0.010 | 20.588 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | THR | 0 | 0.004 | -0.008 | 20.989 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ASP | -1 | -0.845 | -0.908 | 23.619 | -11.733 | -11.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | VAL | 0 | -0.054 | -0.032 | 21.312 | -0.740 | -0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | SER | 0 | -0.014 | -0.013 | 21.310 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | PHE | 0 | -0.092 | -0.045 | 17.206 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | GLY | 0 | 0.016 | 0.021 | 20.524 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | SER | 0 | 0.026 | -0.012 | 21.376 | 0.455 | 0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | PHE | 0 | 0.011 | 0.013 | 21.376 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | GLY | 0 | 0.024 | -0.002 | 18.860 | -0.812 | -0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | LEU | 0 | -0.061 | -0.005 | 15.555 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | LYS | 1 | 0.924 | 0.960 | 18.101 | 11.940 | 11.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ALA | 0 | 0.003 | -0.006 | 17.928 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | VAL | 0 | -0.005 | 0.000 | 19.799 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | GLY | 0 | 0.016 | 0.010 | 21.410 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ARG | 1 | 0.834 | 0.908 | 19.975 | 11.975 | 11.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | GLY | 0 | 0.008 | -0.011 | 17.067 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | ARG | 1 | 0.912 | 0.956 | 12.177 | 17.688 | 17.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | LEU | 0 | 0.058 | 0.033 | 10.299 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ILE | 0 | 0.047 | 0.027 | 5.981 | 0.501 | 0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | ALA | 0 | 0.021 | 0.015 | 8.241 | 2.506 | 2.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | ARG | 1 | 0.833 | 0.898 | 5.305 | 43.166 | 43.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ALA | 0 | -0.012 | -0.004 | 9.404 | 2.004 | 2.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | MET | 0 | 0.033 | 0.029 | 11.565 | 1.448 | 1.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | THR | 0 | -0.017 | -0.028 | 10.369 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ARG | 1 | 0.946 | 0.975 | 13.284 | 20.775 | 20.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ALA | 0 | 0.001 | 0.013 | 14.997 | 1.077 | 1.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | VAL | 0 | 0.040 | 0.019 | 16.220 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | LYS | 1 | 0.968 | 0.985 | 18.459 | 14.170 | 14.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ARG | 1 | 0.869 | 0.944 | 12.604 | 20.813 | 20.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | GLN | 0 | 0.028 | 0.020 | 17.112 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | GLY | 0 | 0.032 | 0.030 | 18.275 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | LYS | 1 | 0.881 | 0.948 | 15.665 | 17.754 | 17.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ILE | 0 | 0.007 | -0.005 | 11.863 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | TRP | 0 | 0.022 | 0.007 | 13.221 | -1.123 | -1.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | ILE | 0 | -0.068 | -0.046 | 8.157 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ARG | 1 | 0.866 | 0.937 | 11.516 | 16.042 | 16.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | VAL | 0 | -0.043 | -0.018 | 10.346 | 1.051 | 1.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | PHE | 0 | 0.041 | -0.004 | 7.667 | -3.375 | -3.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | PRO | 0 | -0.072 | -0.031 | 5.236 | 2.123 | 2.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | ASP | -1 | -0.857 | -0.928 | 7.568 | -23.321 | -23.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | LYS | 1 | 0.893 | 0.946 | 10.338 | 18.185 | 18.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | PRO | 0 | -0.022 | 0.006 | 9.504 | -1.264 | -1.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ILE | 0 | -0.075 | -0.050 | 10.165 | 2.296 | 2.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | THR | 0 | -0.054 | -0.039 | 11.499 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | GLU | -1 | -0.803 | -0.882 | 12.295 | -16.839 | -16.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | LYS | 1 | 0.848 | 0.921 | 14.803 | 12.501 | 12.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | PRO | 0 | 0.037 | 0.020 | 16.222 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | LEU | 0 | 0.068 | 0.026 | 17.462 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ALA | 0 | 0.027 | 0.017 | 19.578 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | VAL | 0 | -0.013 | 0.018 | 20.796 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ARG | 1 | 0.983 | 0.984 | 23.354 | 9.221 | 9.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | MET | 0 | 0.017 | -0.001 | 22.968 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | GLY | 0 | 0.023 | 0.016 | 25.962 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | LYS | 1 | 0.958 | 0.962 | 24.705 | 9.293 | 9.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | GLY | 0 | 0.083 | 0.061 | 23.316 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | LYS | 1 | 0.860 | 0.924 | 17.398 | 15.018 | 15.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | GLY | 0 | 0.059 | 0.034 | 17.123 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ASN | 0 | 0.022 | 0.005 | 13.588 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | VAL | 0 | -0.013 | -0.015 | 8.826 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | GLU | -1 | -0.853 | -0.909 | 8.584 | -21.866 | -21.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | TYR | 0 | -0.117 | -0.079 | 5.996 | -3.664 | -3.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | TRP | 0 | 0.027 | 0.006 | 4.813 | 2.862 | 2.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | VAL | 0 | -0.028 | -0.035 | 6.568 | -1.610 | -1.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ALA | 0 | 0.048 | 0.043 | 9.119 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | LEU | 0 | -0.051 | -0.039 | 11.324 | 0.751 | 0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ILE | 0 | 0.029 | 0.017 | 13.380 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | GLN | 0 | 0.024 | 0.022 | 17.083 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | PRO | 0 | 0.001 | -0.002 | 20.625 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | GLY | 0 | 0.069 | 0.026 | 22.904 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | LYS | 1 | 0.878 | 0.950 | 15.932 | 17.297 | 17.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | VAL | 0 | 0.046 | 0.034 | 17.675 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | LEU | 0 | -0.078 | -0.038 | 13.844 | -0.813 | -0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | TYR | 0 | 0.004 | -0.026 | 10.070 | -2.951 | -2.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | GLU | -1 | -0.693 | -0.839 | 14.632 | -14.374 | -14.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | MET | 0 | -0.042 | -0.006 | 15.917 | -1.110 | -1.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ASP | -1 | -0.811 | -0.887 | 18.348 | -12.409 | -12.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | GLY | 0 | 0.007 | -0.004 | 20.564 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | VAL | 0 | -0.040 | -0.024 | 20.686 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | PRO | 0 | 0.076 | 0.035 | 23.585 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLU | -1 | -0.803 | -0.872 | 24.539 | -11.810 | -11.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | GLU | -1 | -0.815 | -0.924 | 25.134 | -11.446 | -11.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | LEU | 0 | -0.004 | 0.003 | 21.809 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | ALA | 0 | 0.018 | -0.008 | 20.622 | -0.799 | -0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ARG | 1 | 0.792 | 0.878 | 20.519 | 10.596 | 10.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | GLU | -1 | -0.853 | -0.931 | 22.047 | -13.470 | -13.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | ALA | 0 | -0.023 | -0.025 | 17.448 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | PHE | 0 | -0.010 | -0.032 | 15.952 | -1.552 | -1.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | LYS | 1 | 0.942 | 0.996 | 17.989 | 11.949 | 11.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | LEU | 0 | 0.006 | -0.001 | 16.855 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | ALA | 0 | -0.054 | -0.026 | 13.529 | -1.049 | -1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ALA | 0 | 0.027 | 0.002 | 14.383 | -1.028 | -1.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ALA | 0 | -0.002 | 0.010 | 16.618 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | LYS | 1 | 0.869 | 0.945 | 11.558 | 19.767 | 19.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | LEU | 0 | -0.076 | -0.034 | 11.564 | -1.744 | -1.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | PRO | 0 | -0.011 | 0.003 | 12.907 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | ILE | 0 | -0.028 | -0.004 | 15.848 | 0.901 | 0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | LYS | 1 | 1.015 | 1.011 | 18.233 | 11.787 | 11.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | THR | 0 | 0.016 | -0.006 | 17.314 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | THR | 0 | -0.010 | -0.014 | 20.724 | 0.729 | 0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | PHE | 0 | 0.031 | 0.028 | 21.809 | -0.774 | -0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | VAL | 0 | -0.023 | -0.012 | 22.127 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | THR | 0 | 0.024 | 0.000 | 23.544 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | LYS | 1 | 0.935 | 0.981 | 25.193 | 11.468 | 11.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | THR | 0 | -0.039 | -0.029 | 26.481 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | VAL | 0 | -0.009 | 0.003 | 29.847 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | MET | -1 | -0.894 | -0.936 | 29.585 | -8.879 | -8.879 | 0.000 | 0.000 | 0.000 | 0.000 |