FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-06
All entries: 70436
Number of unique PDB entries: 28101
FMODB ID: N6LJQ
Calculation Name: 6V3A-I-Other547
Preferred Name:
Target Type:
Ligand Name: 7n-methyl-8-hydroguanosine-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 | 4-thiouridine-5'-monophosphate | 5,6-dihydrouridine-5'-monophosphate | o2'-methyluridine 5'-monophosphate
Ligand 3-letter code: 7MG | 2MG | MA6 | 2MA | 4OC | 6MZ | PSU | 3TD | 5MC | 5MU | OMG | UR3 | 4SU | H2U | OMU
Ligand of Interest (LOI):
PDB ID: 6V3A
Chain ID: I
UniProt ID: B7I9B0
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 |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 142 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1228496.7622 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1172961.46887 |
| FMO2-HF: Total energy | -55535.29333 |
| FMO2-MP2: Total energy | -55698.3152 |
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. |
| 52.654 | 55.497 | -0.02 | -1.242 | -1.581 | -0.003 |
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 | THR | 0 | 0.024 | 0.021 | 3.763 | 4.335 | 6.897 | -0.019 | -1.226 | -1.317 | -0.003 |
| 4 | A | 4 | LEU | 0 | 0.028 | 0.024 | 4.627 | -3.359 | -3.078 | -0.001 | -0.016 | -0.264 | 0.000 |
| 5 | A | 5 | SER | 0 | -0.014 | -0.019 | 7.002 | 2.377 | 2.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | ALA | 0 | 0.039 | 0.027 | 9.672 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | LYS | 1 | 0.879 | 0.931 | 10.063 | 22.534 | 22.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | PRO | 0 | 0.013 | -0.013 | 14.024 | 0.761 | 0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ALA | 0 | -0.009 | 0.002 | 17.124 | 0.682 | 0.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | GLU | -1 | -0.849 | -0.920 | 14.187 | -19.652 | -19.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | VAL | 0 | -0.067 | -0.022 | 17.285 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLN | 0 | 0.056 | 0.043 | 19.495 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | HIS | 0 | -0.048 | -0.037 | 22.262 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | ASP | -1 | -0.886 | -0.932 | 25.536 | -11.066 | -11.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | TRP | 0 | -0.005 | -0.021 | 28.540 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | PHE | 0 | -0.011 | 0.000 | 28.738 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | VAL | 0 | -0.001 | 0.003 | 34.022 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | VAL | 0 | -0.011 | -0.005 | 35.225 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ASP | -1 | -0.761 | -0.856 | 38.360 | -6.968 | -6.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | ALA | 0 | -0.018 | -0.031 | 41.126 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | THR | 0 | -0.008 | -0.034 | 42.618 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | GLY | 0 | -0.035 | -0.009 | 45.663 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | LYS | 1 | 0.879 | 0.964 | 39.784 | 7.683 | 7.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | THR | 0 | -0.038 | -0.027 | 41.203 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | LEU | 0 | 0.055 | 0.029 | 39.779 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLY | 0 | -0.013 | -0.012 | 37.676 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ARG | 1 | 0.950 | 0.968 | 35.962 | 7.912 | 7.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LEU | 0 | 0.100 | 0.066 | 35.185 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ALA | 0 | 0.014 | 0.007 | 34.777 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | THR | 0 | -0.024 | -0.030 | 31.622 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | GLU | -1 | -0.828 | -0.895 | 29.759 | -10.869 | -10.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ILE | 0 | 0.056 | 0.028 | 30.051 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ALA | 0 | 0.005 | -0.009 | 28.835 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ARG | 1 | 0.803 | 0.894 | 25.035 | 10.961 | 10.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ARG | 1 | 0.977 | 0.988 | 25.117 | 9.883 | 9.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | LEU | 0 | 0.005 | 0.014 | 25.977 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ARG | 1 | 0.936 | 0.952 | 18.924 | 13.934 | 13.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | GLY | 0 | 0.068 | 0.047 | 21.492 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | LYS | 1 | 0.814 | 0.907 | 19.312 | 13.754 | 13.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | HIS | 0 | -0.033 | -0.015 | 21.615 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | LYS | 1 | 0.820 | 0.915 | 19.663 | 13.229 | 13.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | THR | 0 | 0.001 | -0.014 | 16.829 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | SER | 0 | 0.004 | 0.007 | 14.470 | -1.035 | -1.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | TYR | 0 | 0.008 | 0.010 | 14.943 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | THR | 0 | 0.010 | -0.005 | 11.666 | -1.021 | -1.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | PRO | 0 | -0.043 | -0.021 | 12.550 | 1.091 | 1.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | HIS | 0 | 0.002 | -0.010 | 10.354 | 1.595 | 1.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | VAL | 0 | 0.005 | 0.008 | 14.062 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | ASP | -1 | -0.823 | -0.902 | 16.797 | -12.644 | -12.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | THR | 0 | 0.024 | 0.009 | 16.946 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | GLY | 0 | -0.017 | -0.001 | 20.291 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ASP | -1 | -0.749 | -0.860 | 23.848 | -12.098 | -12.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | TYR | 0 | -0.006 | -0.015 | 27.104 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | ILE | 0 | -0.036 | -0.016 | 30.169 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ILE | 0 | -0.005 | 0.000 | 33.197 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | VAL | 0 | 0.000 | -0.003 | 36.842 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | ILE | 0 | 0.001 | 0.007 | 39.165 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ASN | 0 | 0.019 | 0.003 | 42.845 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ALA | 0 | 0.007 | 0.012 | 43.318 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | GLU | -1 | -0.868 | -0.962 | 44.626 | -6.663 | -6.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | GLN | 0 | -0.015 | 0.005 | 47.343 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | VAL | 0 | 0.007 | 0.031 | 41.907 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | GLN | 0 | 0.019 | 0.004 | 44.954 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | VAL | 0 | -0.056 | -0.039 | 44.264 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | THR | 0 | 0.026 | 0.009 | 45.662 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | GLY | 0 | 0.032 | 0.006 | 47.983 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | ASN | 0 | 0.025 | -0.002 | 51.120 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | LYS | 1 | 0.898 | 0.947 | 44.113 | 6.996 | 6.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ALA | 0 | 0.012 | 0.019 | 48.970 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | LEU | 0 | 0.070 | 0.036 | 51.120 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | ASP | -1 | -0.851 | -0.918 | 50.332 | -5.946 | -5.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | LYS | 1 | 0.830 | 0.924 | 41.235 | 7.220 | 7.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | LYS | 1 | 0.884 | 0.948 | 46.851 | 6.068 | 6.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | TYR | 0 | -0.009 | -0.020 | 41.350 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | TYR | 0 | 0.066 | 0.042 | 43.431 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | ARG | 1 | 0.941 | 0.959 | 42.759 | 6.345 | 6.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | HIS | 0 | 0.059 | 0.035 | 42.937 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | THR | 0 | -0.087 | -0.035 | 43.462 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | GLU | -1 | -0.840 | -0.947 | 41.022 | -7.016 | -7.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | PHE | 0 | -0.021 | 0.010 | 45.371 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | PRO | 0 | 0.035 | 0.002 | 49.037 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | GLY | 0 | 0.038 | 0.025 | 50.678 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | GLY | 0 | -0.062 | -0.022 | 49.048 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | LEU | 0 | 0.032 | 0.024 | 46.220 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | LYS | 1 | 0.856 | 0.923 | 47.557 | 6.194 | 6.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | GLU | -1 | -0.824 | -0.928 | 47.525 | -6.401 | -6.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | THR | 0 | -0.046 | -0.027 | 47.206 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ASN | 0 | 0.023 | 0.013 | 48.549 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | PHE | 0 | 0.027 | 0.010 | 44.797 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | GLU | -1 | -0.890 | -0.944 | 48.437 | -5.816 | -5.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | LYS | 1 | 0.952 | 0.974 | 51.602 | 5.698 | 5.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | LEU | 0 | -0.026 | 0.002 | 44.113 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | VAL | 0 | 0.027 | 0.001 | 46.160 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ALA | 0 | 0.018 | 0.020 | 47.949 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | HIS | 0 | -0.072 | -0.048 | 49.159 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | LYS | 1 | 0.866 | 0.929 | 44.625 | 6.745 | 6.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | PRO | 0 | 0.066 | 0.039 | 44.712 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | GLU | -1 | -0.924 | -0.956 | 39.154 | -7.895 | -7.895 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | GLU | -1 | -0.712 | -0.843 | 39.939 | -7.278 | -7.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | ILE | 0 | -0.072 | -0.039 | 40.080 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | PHE | 0 | 0.020 | 0.001 | 37.694 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | GLU | -1 | -0.923 | -0.946 | 35.488 | -8.531 | -8.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ARG | 1 | 0.758 | 0.858 | 35.073 | 7.131 | 7.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ALA | 0 | -0.034 | 0.000 | 35.580 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | VAL | 0 | 0.038 | 0.010 | 31.055 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | LYS | 1 | 0.931 | 0.957 | 30.760 | 8.854 | 8.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | GLY | 0 | -0.018 | 0.001 | 30.942 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | MET | 0 | -0.067 | -0.027 | 30.020 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | LEU | 0 | 0.024 | 0.037 | 25.752 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | PRO | 0 | -0.039 | -0.031 | 22.129 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | LYS | 1 | 0.862 | 0.928 | 24.249 | 10.762 | 10.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | GLY | 0 | 0.064 | 0.039 | 23.390 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | PRO | 0 | 0.019 | -0.012 | 21.819 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | LEU | 0 | 0.035 | 0.026 | 17.880 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | GLY | 0 | 0.027 | 0.021 | 21.821 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | TYR | 0 | 0.007 | -0.010 | 24.796 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | ALA | 0 | -0.006 | 0.008 | 23.768 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | MET | 0 | -0.021 | 0.003 | 20.559 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ILE | 0 | 0.037 | 0.006 | 25.978 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | LYS | 1 | 0.901 | 0.955 | 28.626 | 10.257 | 10.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | LYS | 1 | 0.754 | 0.878 | 25.020 | 12.139 | 12.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | MET | 0 | -0.017 | 0.008 | 30.485 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | LYS | 1 | 0.875 | 0.943 | 33.310 | 9.122 | 9.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | VAL | 0 | -0.001 | -0.003 | 36.913 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | TYR | 0 | -0.017 | -0.026 | 39.868 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | ALA | 0 | 0.014 | 0.017 | 43.531 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | GLY | 0 | 0.028 | 0.007 | 46.881 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | SER | 0 | 0.015 | -0.006 | 46.530 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | GLU | -1 | -0.968 | -0.991 | 46.298 | -6.797 | -6.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | HIS | 0 | 0.036 | 0.011 | 40.194 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | PRO | 0 | 0.043 | 0.034 | 41.509 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | HIS | 0 | -0.022 | 0.005 | 37.553 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | ALA | 0 | 0.059 | 0.022 | 38.893 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | ALA | 0 | 0.001 | -0.010 | 39.576 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | GLN | 0 | -0.056 | -0.035 | 34.463 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | GLN | 0 | -0.040 | -0.005 | 34.849 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | PRO | 0 | -0.033 | -0.010 | 35.197 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | GLN | 0 | 0.014 | 0.013 | 32.798 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | VAL | 0 | 0.013 | 0.001 | 35.648 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | LEU | 0 | -0.068 | -0.038 | 32.602 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | ASP | -1 | -0.925 | -0.952 | 36.454 | -7.791 | -7.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | ILE | -1 | -0.959 | -0.989 | 34.204 | -8.924 | -8.924 | 0.000 | 0.000 | 0.000 | 0.000 |