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: Q551Y
Calculation Name: 7ACR-5-Other547
Preferred Name:
Target Type:
Ligand Name: 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 | o2'-methylycytidine-5'-monophosphate | o2'-methyluridine 5'-monophosphate | (2s,3r)-2-azanyl-5-carbamimidamido-3-oxidanyl-pentanoic acid | (3s)-3-(methylsulfanyl)-l-aspartic acid
Ligand 3-letter code: G7M | 1MG | 2MG | MA6 | 2MA | 4OC | 6MZ | PSU | 3TD | 5MC | 5MU | OMG | UR3 | OMC | OMU | 4D4 | 0TD
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7ACR
Chain ID: 5
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 | 150 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1313800.004907 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1254049.414222 |
| FMO2-HF: Total energy | -59750.590685 |
| FMO2-MP2: Total energy | -59925.989429 |
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:11:SER)
Summations of interaction energy for
fragment #1(A:11: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. |
| 125.038 | 129.255 | 1.746 | -2.755 | -3.208 | -0.022 |
Interaction energy analysis for fragmet #1(A:11: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 | 13 | THR | 0 | -0.005 | -0.009 | 2.326 | -7.996 | -3.940 | 1.747 | -2.715 | -3.088 | -0.022 |
| 4 | A | 14 | ILE | 0 | 0.011 | 0.013 | 4.133 | 0.017 | 0.178 | -0.001 | -0.040 | -0.120 | 0.000 |
| 5 | A | 15 | ALA | 0 | 0.008 | 0.003 | 7.390 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 16 | LEU | 0 | 0.005 | -0.011 | 7.384 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 17 | ASN | 0 | 0.002 | 0.001 | 11.184 | 0.887 | 0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 18 | LYS | 1 | 0.996 | 0.984 | 12.165 | 23.616 | 23.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 19 | ARG | 1 | 0.959 | 0.987 | 14.540 | 14.546 | 14.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 20 | ALA | 0 | 0.048 | 0.032 | 17.716 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 21 | ARG | 1 | 1.006 | 1.003 | 15.660 | 17.284 | 17.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 22 | HIS | 0 | -0.070 | -0.026 | 18.222 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 23 | GLU | -1 | -0.848 | -0.939 | 20.867 | -11.785 | -11.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 24 | TYR | 0 | -0.031 | -0.009 | 22.056 | 0.798 | 0.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 25 | PHE | 0 | -0.017 | -0.008 | 22.331 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 26 | ILE | 0 | -0.038 | -0.034 | 17.995 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 27 | GLU | -1 | -0.946 | -0.961 | 21.279 | -11.783 | -11.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 28 | GLU | -1 | -0.861 | -0.939 | 21.408 | -13.546 | -13.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 29 | GLU | -1 | -0.895 | -0.927 | 16.422 | -18.855 | -18.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 30 | PHE | 0 | 0.023 | 0.007 | 17.655 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 31 | GLU | -1 | -0.815 | -0.896 | 12.126 | -23.429 | -23.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 32 | ALA | 0 | 0.024 | 0.019 | 15.391 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 33 | GLY | 0 | -0.010 | -0.011 | 15.843 | -1.334 | -1.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 34 | LEU | 0 | -0.008 | -0.003 | 15.944 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 35 | ALA | 0 | 0.003 | 0.002 | 18.019 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 36 | LEU | 0 | -0.083 | -0.056 | 17.315 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 37 | GLN | 0 | 0.037 | 0.032 | 21.496 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 38 | GLY | 0 | 0.048 | 0.008 | 21.746 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 39 | TRP | 0 | 0.066 | 0.036 | 21.782 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 40 | GLU | -1 | -0.710 | -0.817 | 19.353 | -15.152 | -15.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 41 | VAL | 0 | 0.051 | 0.013 | 16.146 | -1.205 | -1.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 42 | LYS | 1 | 0.982 | 0.983 | 15.516 | 14.284 | 14.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 43 | SER | 0 | -0.016 | -0.017 | 15.438 | -1.050 | -1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 44 | LEU | 0 | -0.016 | -0.003 | 12.414 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 45 | ARG | 1 | 0.813 | 0.934 | 10.976 | 22.142 | 22.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 46 | ALA | 0 | 0.016 | -0.006 | 10.929 | -1.939 | -1.939 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 47 | GLY | 0 | 0.002 | -0.021 | 13.516 | 1.451 | 1.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 48 | LYS | 1 | 0.937 | 0.971 | 14.713 | 19.699 | 19.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 49 | ALA | 0 | 0.071 | 0.054 | 13.265 | 1.139 | 1.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 50 | ASN | 0 | -0.037 | -0.012 | 14.002 | -0.763 | -0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 51 | ILE | 0 | 0.024 | 0.015 | 13.169 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 52 | SER | 0 | -0.042 | -0.035 | 16.269 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 53 | ASP | -1 | -0.875 | -0.952 | 18.930 | -12.459 | -12.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 54 | SER | 0 | -0.025 | 0.002 | 17.284 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 55 | TYR | 0 | -0.008 | -0.002 | 20.260 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 56 | VAL | 0 | -0.002 | -0.005 | 22.272 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 57 | LEU | 0 | -0.027 | -0.019 | 24.331 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 58 | LEU | 0 | -0.001 | -0.004 | 26.878 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 59 | ARG | 1 | 0.916 | 0.972 | 29.593 | 9.971 | 9.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 60 | ASP | -1 | -0.847 | -0.914 | 32.813 | -8.698 | -8.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 61 | GLY | 0 | 0.033 | -0.002 | 31.404 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 62 | GLU | -1 | -0.911 | -0.961 | 28.691 | -10.634 | -10.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 63 | ALA | 0 | 0.018 | 0.011 | 25.176 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 64 | PHE | 0 | -0.039 | -0.033 | 24.021 | -0.720 | -0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 65 | LEU | 0 | -0.012 | 0.002 | 17.913 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 66 | PHE | 0 | 0.001 | -0.001 | 22.116 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 67 | GLY | 0 | 0.045 | 0.029 | 22.149 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 68 | ALA | 0 | -0.019 | -0.032 | 18.381 | -1.031 | -1.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 69 | ASN | 0 | 0.005 | 0.020 | 18.978 | 1.225 | 1.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 70 | ILE | 0 | -0.064 | -0.045 | 16.859 | -1.155 | -1.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 71 | THR | 0 | 0.013 | 0.002 | 18.550 | 1.024 | 1.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 72 | PRO | 0 | 0.030 | 0.019 | 20.070 | -0.623 | -0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 73 | MET | 0 | -0.048 | -0.010 | 18.470 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 74 | ALA | 0 | -0.042 | -0.026 | 21.860 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 75 | VAL | 0 | 0.074 | 0.037 | 25.181 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 76 | ALA | 0 | 0.012 | 0.017 | 28.422 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 77 | SER | 0 | -0.005 | 0.007 | 28.780 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 78 | THR | 0 | -0.024 | -0.026 | 30.842 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 79 | HIS | 0 | 0.014 | 0.010 | 33.056 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 80 | VAL | 0 | -0.041 | -0.014 | 29.170 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 81 | VAL | 0 | 0.036 | 0.016 | 31.229 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 82 | CYS | 0 | -0.066 | -0.030 | 26.531 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 83 | ASP | -1 | -0.784 | -0.891 | 27.198 | -11.095 | -11.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 84 | PRO | 0 | -0.037 | -0.028 | 22.885 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 85 | THR | 0 | -0.004 | -0.020 | 22.553 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 86 | ARG | 1 | 0.853 | 0.930 | 22.386 | 13.433 | 13.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 87 | THR | 0 | 0.011 | 0.001 | 23.750 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 88 | ARG | 1 | 0.750 | 0.878 | 19.563 | 14.712 | 14.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 89 | LYS | 1 | 0.916 | 0.972 | 22.534 | 10.964 | 10.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 90 | LEU | 0 | 0.012 | 0.003 | 20.076 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 91 | LEU | 0 | -0.023 | -0.007 | 20.360 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 92 | LEU | 0 | 0.025 | 0.001 | 20.405 | -0.962 | -0.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 93 | ASN | 0 | 0.003 | 0.002 | 22.232 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 94 | GLN | 0 | 0.103 | 0.040 | 24.817 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 95 | ARG | 1 | 0.909 | 0.941 | 27.159 | 10.971 | 10.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 96 | GLU | -1 | -0.864 | -0.923 | 23.102 | -12.302 | -12.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 97 | LEU | 0 | -0.052 | -0.023 | 25.544 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 98 | ASP | -1 | -0.832 | -0.909 | 26.791 | -9.950 | -9.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 99 | SER | 0 | -0.043 | -0.032 | 25.972 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 100 | LEU | 0 | -0.085 | -0.038 | 23.245 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 101 | TYR | 0 | 0.003 | 0.009 | 27.560 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 102 | GLY | 0 | 0.024 | 0.027 | 30.926 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 103 | ARG | 1 | 0.835 | 0.921 | 25.992 | 11.597 | 11.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 104 | VAL | 0 | 0.010 | 0.003 | 28.543 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 105 | ASN | 0 | 0.025 | 0.009 | 30.203 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 106 | ARG | 1 | 0.942 | 0.975 | 33.164 | 9.667 | 9.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 107 | GLU | -1 | -0.828 | -0.924 | 34.299 | -9.114 | -9.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 108 | GLY | 0 | -0.016 | -0.017 | 32.240 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 109 | TYR | 0 | -0.075 | -0.014 | 27.734 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 110 | THR | 0 | 0.024 | 0.013 | 24.314 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 111 | VAL | 0 | 0.008 | 0.006 | 21.210 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 112 | VAL | 0 | 0.011 | 0.015 | 19.141 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 113 | ALA | 0 | 0.025 | 0.012 | 15.893 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 114 | LEU | 0 | 0.027 | 0.021 | 13.462 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 115 | SER | 0 | -0.061 | -0.057 | 8.813 | -2.230 | -2.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 116 | LEU | 0 | 0.030 | 0.038 | 9.751 | 1.699 | 1.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 117 | TYR | 0 | -0.081 | -0.061 | 6.056 | -5.281 | -5.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 118 | TRP | 0 | 0.001 | 0.004 | 6.943 | 5.700 | 5.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 119 | LYS | 1 | 0.983 | 0.991 | 7.232 | 17.901 | 17.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 120 | ASN | 0 | -0.002 | -0.016 | 9.343 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 121 | ALA | 0 | -0.009 | -0.007 | 10.453 | 1.649 | 1.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 122 | TRP | 0 | 0.064 | 0.044 | 12.246 | 0.759 | 0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 123 | CYS | 0 | -0.036 | -0.011 | 11.876 | -1.805 | -1.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 124 | LYS | 1 | 0.827 | 0.911 | 11.071 | 22.170 | 22.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 125 | VAL | 0 | 0.027 | 0.006 | 11.175 | -2.233 | -2.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 126 | LYS | 1 | 0.840 | 0.919 | 11.596 | 22.053 | 22.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 127 | ILE | 0 | -0.006 | -0.003 | 13.426 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 128 | GLY | 0 | 0.035 | 0.013 | 17.100 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 129 | VAL | 0 | 0.015 | 0.004 | 18.963 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 130 | ALA | 0 | 0.015 | 0.001 | 21.757 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 131 | LYS | 1 | 0.913 | 0.958 | 23.881 | 10.220 | 10.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 132 | GLY | 0 | 0.026 | 0.019 | 26.255 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 133 | LYS | 1 | 0.787 | 0.900 | 23.394 | 13.293 | 13.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 134 | LYS | 1 | 0.948 | 0.973 | 29.182 | 9.505 | 9.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 135 | GLN | 0 | -0.021 | -0.002 | 30.611 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 136 | HIS | 0 | 0.013 | -0.003 | 31.733 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 137 | ASP | -1 | -0.787 | -0.899 | 29.553 | -10.011 | -10.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 138 | LYS | 1 | 0.830 | 0.903 | 25.807 | 11.514 | 11.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 139 | ARG | 1 | 0.977 | 0.983 | 28.587 | 8.769 | 8.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 140 | SER | 0 | 0.039 | 0.029 | 31.052 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 141 | ASP | -1 | -0.836 | -0.919 | 25.608 | -12.164 | -12.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 142 | ILE | 0 | -0.094 | -0.048 | 26.405 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 143 | LYS | 1 | 1.025 | 1.020 | 28.018 | 8.805 | 8.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 144 | GLU | -1 | -0.885 | -0.946 | 28.995 | -9.720 | -9.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 145 | ARG | 1 | 0.874 | 0.938 | 22.901 | 13.215 | 13.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 146 | GLU | -1 | -0.946 | -0.960 | 26.783 | -10.065 | -10.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 147 | TRP | 0 | 0.056 | 0.017 | 29.335 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 148 | GLN | 0 | -0.017 | -0.016 | 28.232 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 149 | VAL | 0 | -0.033 | -0.007 | 25.852 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 150 | ASP | -1 | -0.808 | -0.894 | 28.896 | -9.799 | -9.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 151 | LYS | 1 | 0.952 | 0.985 | 32.446 | 9.488 | 9.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 152 | ALA | 0 | -0.026 | -0.019 | 30.055 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 153 | ARG | 1 | 0.851 | 0.908 | 29.230 | 10.383 | 10.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 154 | ILE | 0 | 0.013 | -0.003 | 33.028 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 155 | MET | 0 | -0.037 | 0.008 | 34.295 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 156 | LYS | 1 | 0.982 | 0.979 | 31.709 | 9.655 | 9.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 157 | ASN | 0 | -0.073 | -0.035 | 35.513 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 158 | ALA | 0 | 0.023 | 0.022 | 38.042 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 159 | HIS | 0 | -0.046 | -0.050 | 38.164 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 160 | ARG | 0 | -0.026 | 0.019 | 37.373 | -0.983 | -0.983 | 0.000 | 0.000 | 0.000 | 0.000 |