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: 1V6QZ
Calculation Name: 7OTC-N-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: N
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 | 120 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -994222.624146 |
|---|---|
| FMO2-HF: Nuclear repulsion | 946025.821197 |
| FMO2-HF: Total energy | -48196.80295 |
| FMO2-MP2: Total energy | -48336.585868 |
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. |
| 209.776 | 216.122 | 1.195 | -3.223 | -4.317 | -0.022 |
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 | HIS | 0 | 0.130 | 0.064 | 2.866 | -2.833 | 3.489 | 1.196 | -3.218 | -4.299 | -0.022 |
| 4 | A | 4 | ARG | 1 | 0.991 | 0.989 | 4.762 | 23.040 | 23.064 | -0.001 | -0.005 | -0.018 | 0.000 |
| 5 | A | 5 | LYS | 1 | 0.988 | 1.020 | 5.756 | 46.348 | 46.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | SER | 0 | 0.026 | 0.007 | 9.031 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLY | 0 | -0.007 | 0.010 | 12.319 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | ARG | 1 | 0.871 | 0.943 | 12.250 | 17.184 | 17.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | GLN | 0 | 0.047 | 0.016 | 9.765 | 2.734 | 2.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | LEU | 0 | -0.016 | -0.019 | 13.158 | 1.294 | 1.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ASN | 0 | 0.042 | 0.035 | 14.120 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ARG | 1 | 0.907 | 0.964 | 15.308 | 16.246 | 16.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ASN | 0 | 0.114 | 0.060 | 15.501 | -1.384 | -1.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | SER | 0 | 0.023 | -0.007 | 17.599 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | SER | 0 | 0.079 | 0.041 | 18.725 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | HIS | 0 | 0.102 | 0.052 | 20.829 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ARG | 1 | 0.829 | 0.906 | 14.778 | 20.149 | 20.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | GLN | 0 | -0.018 | -0.004 | 20.496 | 0.916 | 0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ALA | 0 | 0.048 | 0.028 | 23.187 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | MET | 0 | -0.001 | 0.003 | 20.422 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | PHE | 0 | -0.013 | -0.033 | 18.567 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ARG | 1 | 0.927 | 0.975 | 24.643 | 11.424 | 11.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ASN | 0 | 0.026 | 0.014 | 27.926 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | MET | 0 | -0.070 | -0.035 | 23.197 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ALA | 0 | 0.011 | 0.010 | 27.890 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLY | 0 | 0.066 | 0.038 | 29.585 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | SER | 0 | 0.007 | -0.001 | 31.776 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LEU | 0 | -0.040 | -0.021 | 29.665 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | VAL | 0 | 0.014 | 0.011 | 32.893 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | ARG | 1 | 0.809 | 0.885 | 35.277 | 8.690 | 8.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | HIS | 0 | -0.010 | -0.015 | 35.400 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | GLU | -1 | -0.766 | -0.852 | 35.817 | -7.990 | -7.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ILE | 0 | -0.010 | -0.014 | 33.848 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ILE | 0 | -0.015 | -0.001 | 28.899 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | LYS | 1 | 0.929 | 0.962 | 30.445 | 9.451 | 9.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | THR | 0 | -0.013 | -0.013 | 25.315 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | THR | 0 | 0.040 | 0.014 | 22.408 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | LEU | 0 | 0.043 | 0.013 | 21.276 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | PRO | 0 | -0.025 | -0.035 | 17.283 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | LYS | 1 | 0.919 | 0.963 | 19.248 | 12.988 | 12.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ALA | 0 | 0.075 | 0.051 | 21.368 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | LYS | 1 | 0.929 | 0.953 | 18.691 | 14.492 | 14.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | GLU | -1 | -0.823 | -0.904 | 16.790 | -19.007 | -19.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | LEU | 0 | 0.044 | 0.022 | 20.067 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ARG | 1 | 0.939 | 0.978 | 20.685 | 13.983 | 13.983 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ARG | 1 | 0.874 | 0.922 | 16.857 | 17.710 | 17.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | VAL | 0 | -0.045 | -0.016 | 22.559 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | VAL | 0 | 0.060 | 0.015 | 25.038 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | GLU | -1 | -0.783 | -0.865 | 26.737 | -10.970 | -10.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | PRO | 0 | -0.045 | -0.016 | 25.009 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | LEU | 0 | -0.028 | -0.003 | 28.303 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ILE | 0 | 0.046 | 0.023 | 30.984 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | THR | 0 | -0.033 | -0.029 | 30.367 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | LEU | 0 | -0.086 | -0.038 | 31.928 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ALA | 0 | 0.028 | 0.010 | 33.655 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | LYS | 1 | 0.821 | 0.934 | 34.732 | 9.091 | 9.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | THR | 0 | -0.015 | -0.005 | 37.428 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ASP | -1 | -0.798 | -0.883 | 39.289 | -7.705 | -7.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | SER | 0 | 0.086 | 0.035 | 39.715 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | VAL | 0 | 0.040 | 0.012 | 40.938 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ALA | 0 | 0.006 | 0.006 | 38.242 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | ASN | 0 | 0.015 | 0.001 | 36.269 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ARG | 1 | 0.886 | 0.946 | 36.306 | 7.316 | 7.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ARG | 1 | 0.977 | 0.992 | 37.742 | 7.561 | 7.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | LEU | 0 | -0.002 | 0.011 | 30.850 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ALA | 0 | 0.021 | 0.005 | 32.651 | -0.404 | -0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | PHE | 0 | 0.033 | 0.026 | 33.338 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | ALA | 0 | -0.015 | -0.012 | 31.915 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ARG | 1 | 0.902 | 0.952 | 27.584 | 10.860 | 10.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | THR | 0 | -0.036 | -0.020 | 29.385 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | ARG | 1 | 0.856 | 0.921 | 32.001 | 9.135 | 9.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | ASP | -1 | -0.784 | -0.882 | 34.456 | -8.355 | -8.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ASN | 0 | 0.038 | -0.005 | 36.871 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | GLU | -1 | -0.806 | -0.861 | 40.059 | -7.925 | -7.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | ILE | 0 | -0.002 | 0.012 | 34.624 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | VAL | 0 | -0.027 | -0.022 | 36.245 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ALA | 0 | -0.009 | -0.004 | 38.378 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | LYS | 1 | 0.888 | 0.942 | 39.232 | 8.084 | 8.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | LEU | 0 | -0.063 | -0.038 | 34.167 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | PHE | 0 | -0.022 | -0.031 | 36.716 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ASN | 0 | 0.004 | 0.001 | 40.497 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | GLU | -1 | -0.859 | -0.924 | 41.850 | -7.323 | -7.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | LEU | 0 | -0.056 | -0.032 | 35.819 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | GLY | 0 | 0.019 | 0.009 | 38.175 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | PRO | 0 | -0.019 | -0.018 | 39.140 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | ARG | 1 | 0.792 | 0.888 | 39.217 | 7.958 | 7.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | PHE | 0 | 0.006 | -0.017 | 35.891 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ALA | 0 | 0.046 | 0.029 | 37.458 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | SER | 0 | -0.005 | -0.013 | 38.863 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ARG | 1 | 0.924 | 0.984 | 34.077 | 8.737 | 8.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ALA | 0 | 0.002 | -0.002 | 32.824 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | GLY | 0 | 0.000 | 0.008 | 29.591 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | GLY | 0 | -0.007 | -0.008 | 28.864 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | TYR | 0 | -0.008 | -0.019 | 29.798 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | THR | 0 | -0.075 | -0.050 | 27.925 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ARG | 1 | 0.854 | 0.927 | 29.760 | 8.899 | 8.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ILE | 0 | -0.075 | -0.045 | 24.242 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | 0.047 | 0.026 | 28.183 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | LYS | 1 | 0.905 | 0.944 | 24.235 | 11.755 | 11.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | CYS | 0 | -0.042 | 0.011 | 28.196 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | GLY | 0 | 0.073 | 0.049 | 29.822 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | PHE | 0 | 0.006 | -0.006 | 24.580 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ARG | 1 | 0.809 | 0.866 | 24.997 | 12.139 | 12.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ALA | 0 | 0.063 | 0.019 | 28.971 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | GLY | 0 | 0.031 | 0.030 | 30.354 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ASP | -1 | -0.863 | -0.902 | 24.805 | -12.154 | -12.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | ASN | 0 | 0.034 | 0.021 | 25.054 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | ALA | 0 | 0.020 | 0.010 | 23.136 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | PRO | 0 | 0.008 | -0.004 | 21.439 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | MET | 0 | -0.039 | 0.001 | 24.040 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ALA | 0 | -0.031 | -0.044 | 25.969 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | TYR | 0 | 0.109 | 0.047 | 27.776 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | ILE | 0 | -0.092 | -0.053 | 26.284 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | GLU | -1 | -0.770 | -0.869 | 29.832 | -8.751 | -8.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | LEU | 0 | 0.045 | 0.022 | 31.978 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | VAL | 0 | -0.084 | -0.053 | 32.533 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | ASP | -1 | -0.827 | -0.920 | 35.095 | -8.213 | -8.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | ARG | 1 | 0.874 | 0.963 | 37.149 | 8.397 | 8.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | SER | 0 | -0.073 | -0.034 | 39.703 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | GLU | -2 | -1.756 | -1.863 | 42.456 | -14.512 | -14.512 | 0.000 | 0.000 | 0.000 | 0.000 |