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: KQG23
Calculation Name: 1VY5-A-Xray547
Preferred Name:
Target Type:
Ligand Name: 3'-deoxy-3'-[(l-methionyl-l-phenylalanyl)amino]adenosine 5'-(dihydrogen phosphate) | 2-methylthio-n6-isopentenyl-adenosine-5'-monophosphate | 7n-methyl-8-hydroguanosine-5'-monophosphate | pseudouridine-5'-monophosphate | 5-methylcytidine-5'-monophosphate | 5-methyluridine 5'-monophosphate | 4-thiouridine-5'-monophosphate | iron/sulfur cluster | magnesium ion | zinc ion | potassium ion
Ligand 3-letter code: 31M | MIA | 7MG | PSU | 5MC | 5MU | 4SU | SF4 | MG | ZN | K
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1VY5
Chain ID: A
UniProt ID: P60488
Base Structure: X-ray
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 | 174 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1551077.919713 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1486332.160359 |
| FMO2-HF: Total energy | -64745.759354 |
| FMO2-MP2: Total energy | -64939.928798 |
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. |
| 163.509 | 165.482 | -0.022 | -1.052 | -0.899 | -0.004 |
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 | 0.088 | 0.052 | 3.876 | 1.055 | 3.028 | -0.022 | -1.052 | -0.899 | -0.004 |
| 4 | A | 5 | GLY | 0 | 0.021 | -0.001 | 6.720 | 2.327 | 2.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 6 | ARG | 1 | 0.957 | 0.973 | 5.978 | 39.189 | 39.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | LEU | 0 | -0.005 | 0.024 | 6.768 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | PRO | 0 | 0.052 | 0.028 | 8.454 | 1.512 | 1.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | ILE | 0 | -0.046 | -0.023 | 12.257 | -1.174 | -1.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | PRO | 0 | 0.044 | 0.030 | 14.156 | 0.790 | 0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | VAL | 0 | -0.003 | -0.011 | 17.123 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | PRO | 0 | 0.000 | 0.006 | 20.534 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | LYS | 1 | 0.986 | 1.002 | 23.234 | 11.613 | 11.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | GLY | 0 | 0.001 | -0.001 | 26.724 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | VAL | 0 | -0.017 | -0.025 | 23.706 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | SER | 0 | -0.019 | -0.003 | 26.005 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | VAL | 0 | -0.024 | -0.028 | 21.679 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | GLU | -1 | -0.906 | -0.940 | 24.947 | -10.350 | -10.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | VAL | 0 | -0.016 | -0.023 | 22.978 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | ALA | 0 | 0.040 | 0.026 | 25.666 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | PRO | 0 | 0.019 | -0.001 | 26.473 | -0.500 | -0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | GLY | 0 | 0.011 | 0.008 | 25.323 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | ARG | 1 | 0.871 | 0.928 | 25.109 | 10.629 | 10.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | VAL | 0 | 0.000 | 0.006 | 21.655 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | LYS | 1 | 0.884 | 0.958 | 24.757 | 10.135 | 10.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | VAL | 0 | -0.015 | -0.007 | 22.456 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | LYS | 1 | 0.909 | 0.934 | 25.766 | 9.939 | 9.939 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | GLY | 0 | 0.042 | 0.011 | 27.880 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | PRO | 0 | 0.011 | 0.005 | 28.425 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | LYS | 1 | 0.913 | 0.967 | 28.599 | 10.863 | 10.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | GLY | 0 | 0.021 | 0.020 | 31.018 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | GLU | -1 | -0.870 | -0.938 | 29.121 | -10.035 | -10.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | LEU | 0 | -0.013 | -0.013 | 24.830 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | GLU | -1 | -0.812 | -0.882 | 26.848 | -10.784 | -10.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | VAL | 0 | -0.040 | -0.021 | 20.431 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | PRO | 0 | 0.012 | 0.014 | 23.289 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | VAL | 0 | -0.032 | -0.034 | 19.954 | -0.959 | -0.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | SER | 0 | 0.024 | 0.009 | 19.906 | 0.834 | 0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | PRO | 0 | 0.054 | 0.005 | 21.654 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | GLU | -1 | -0.804 | -0.858 | 20.466 | -14.881 | -14.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | MET | 0 | -0.109 | -0.052 | 14.999 | -0.699 | -0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | ARG | 1 | 0.940 | 0.982 | 18.630 | 16.381 | 16.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | VAL | 0 | -0.019 | -0.014 | 18.049 | -1.287 | -1.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | VAL | 0 | 0.009 | 0.003 | 18.350 | 0.829 | 0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | VAL | 0 | 0.018 | 0.009 | 19.211 | -0.749 | -0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | GLU | -1 | -0.804 | -0.900 | 17.523 | -17.602 | -17.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | GLU | -1 | -0.908 | -0.954 | 21.247 | -12.211 | -12.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | GLY | 0 | -0.002 | 0.010 | 21.098 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | VAL | 0 | -0.028 | -0.018 | 16.070 | -0.834 | -0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | VAL | 0 | 0.011 | 0.015 | 17.150 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | ARG | 1 | 0.755 | 0.848 | 13.456 | 17.873 | 17.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | VAL | 0 | 0.009 | 0.000 | 13.663 | 1.077 | 1.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | GLU | -1 | -0.820 | -0.883 | 13.377 | -20.540 | -20.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | ARG | 1 | 0.758 | 0.833 | 8.441 | 29.950 | 29.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | PRO | 0 | 0.022 | 0.026 | 15.520 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | SER | 0 | 0.054 | 0.009 | 16.503 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | ASP | -1 | -0.773 | -0.871 | 10.564 | -29.298 | -29.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | GLU | -1 | -0.815 | -0.872 | 12.875 | -17.393 | -17.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ARG | 1 | 0.955 | 0.962 | 12.841 | 19.450 | 19.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | ARG | 1 | 0.904 | 0.939 | 13.946 | 13.970 | 13.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | HIS | 0 | 0.047 | 0.009 | 14.931 | -1.416 | -1.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | LYS | 1 | 0.867 | 0.925 | 8.301 | 25.739 | 25.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | SER | 0 | -0.036 | -0.028 | 10.652 | -2.576 | -2.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | LEU | 0 | 0.055 | 0.021 | 12.538 | -0.648 | -0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | HIS | 0 | 0.017 | 0.026 | 9.973 | -2.284 | -2.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | GLY | 0 | -0.059 | -0.030 | 9.958 | -1.556 | -1.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | LEU | 0 | 0.021 | 0.031 | 10.622 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | THR | 0 | 0.033 | 0.005 | 14.082 | 0.946 | 0.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | ARG | 1 | 0.894 | 0.953 | 10.415 | 26.509 | 26.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | THR | 0 | -0.043 | -0.038 | 11.721 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | LEU | 0 | -0.014 | -0.015 | 13.847 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | ILE | 0 | 0.057 | 0.036 | 17.150 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | ALA | 0 | 0.004 | 0.000 | 14.606 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | ASN | 0 | -0.030 | -0.020 | 16.240 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ALA | 0 | 0.060 | 0.034 | 18.631 | 0.711 | 0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | VAL | 0 | 0.003 | 0.005 | 19.232 | 0.663 | 0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | LYS | 1 | 0.871 | 0.942 | 18.743 | 15.198 | 15.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | GLY | 0 | 0.000 | -0.001 | 21.284 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | VAL | 0 | -0.003 | -0.001 | 24.088 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | SER | 0 | -0.021 | -0.015 | 23.410 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | GLU | -1 | -0.845 | -0.908 | 21.225 | -14.342 | -14.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | GLY | 0 | -0.037 | -0.007 | 24.992 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | TYR | 0 | -0.040 | -0.045 | 18.977 | -1.039 | -1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | SER | 0 | 0.049 | 0.016 | 25.082 | 0.561 | 0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | LYS | 1 | 0.863 | 0.943 | 22.689 | 12.397 | 12.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | GLU | -1 | -0.790 | -0.869 | 27.176 | -9.662 | -9.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | LEU | 0 | -0.034 | -0.017 | 29.022 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | LEU | 0 | 0.022 | 0.010 | 31.177 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ILE | 0 | -0.014 | -0.001 | 33.947 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | LYS | 1 | 0.860 | 0.914 | 33.574 | 9.041 | 9.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | GLY | 0 | 0.063 | 0.023 | 38.633 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | ILE | 0 | 0.021 | 0.006 | 42.016 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | GLY | 0 | 0.025 | 0.017 | 45.558 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | TYR | 0 | -0.071 | -0.031 | 40.513 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | ARG | 1 | 0.905 | 0.953 | 42.110 | 6.794 | 6.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | ALA | 0 | 0.002 | -0.002 | 40.009 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | ARG | 1 | 0.828 | 0.879 | 42.052 | 6.665 | 6.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | LEU | 0 | 0.007 | 0.008 | 39.980 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | VAL | 0 | -0.015 | -0.008 | 43.331 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | GLY | 0 | 0.042 | 0.021 | 45.694 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | ARG | 1 | 0.922 | 0.946 | 38.661 | 7.765 | 7.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | ALA | 0 | 0.042 | 0.036 | 40.821 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | LEU | 0 | -0.014 | -0.002 | 36.960 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | GLU | -1 | -0.809 | -0.864 | 41.009 | -6.643 | -6.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | LEU | 0 | -0.012 | -0.013 | 38.423 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | THR | 0 | 0.025 | 0.015 | 42.432 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | VAL | 0 | 0.015 | -0.010 | 40.020 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | GLY | 0 | 0.047 | 0.016 | 43.280 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | PHE | 0 | -0.020 | 0.005 | 41.817 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | SER | 0 | -0.004 | -0.007 | 47.281 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | HIS | 0 | -0.010 | -0.008 | 45.652 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | PRO | 0 | 0.020 | 0.020 | 46.542 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | VAL | 0 | -0.007 | -0.007 | 41.260 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | VAL | 0 | 0.034 | 0.019 | 42.932 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | VAL | 0 | -0.028 | -0.017 | 36.849 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | GLU | -1 | -0.841 | -0.924 | 40.228 | -7.321 | -7.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | PRO | 0 | -0.072 | -0.021 | 36.671 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | PRO | 0 | 0.009 | 0.006 | 33.800 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | GLU | -1 | -0.860 | -0.938 | 35.809 | -8.751 | -8.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | GLY | 0 | -0.014 | -0.011 | 32.487 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ILE | 0 | -0.091 | -0.045 | 29.862 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | THR | 0 | 0.001 | 0.005 | 33.437 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | PHE | 0 | -0.026 | -0.023 | 33.939 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | GLU | -1 | -0.807 | -0.886 | 33.931 | -9.147 | -9.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | VAL | 0 | -0.021 | -0.022 | 36.678 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | PRO | 0 | -0.022 | 0.002 | 35.781 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | GLU | -1 | -0.786 | -0.866 | 37.671 | -8.143 | -8.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | PRO | 0 | 0.036 | 0.008 | 40.062 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | THR | 0 | 0.037 | 0.011 | 38.940 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | ARG | 1 | 0.772 | 0.871 | 32.824 | 8.822 | 8.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | VAL | 0 | 0.027 | 0.020 | 34.556 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | ARG | 1 | 0.832 | 0.909 | 28.753 | 9.946 | 9.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | VAL | 0 | -0.015 | 0.006 | 30.078 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | SER | 0 | 0.011 | -0.039 | 29.551 | -0.627 | -0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | GLY | 0 | 0.034 | 0.009 | 28.904 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | ILE | 0 | 0.009 | 0.014 | 27.039 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | ASP | -1 | -0.839 | -0.915 | 25.362 | -12.661 | -12.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | LYS | 1 | 0.877 | 0.930 | 16.947 | 17.349 | 17.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | GLN | 0 | -0.019 | -0.004 | 22.366 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | LYS | 1 | 0.915 | 0.968 | 23.813 | 10.420 | 10.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | VAL | 0 | 0.013 | 0.013 | 25.773 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | GLY | 0 | -0.043 | -0.025 | 24.329 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | GLN | 0 | -0.019 | -0.014 | 25.305 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | VAL | 0 | 0.028 | 0.011 | 27.766 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | ALA | 0 | 0.013 | 0.005 | 27.730 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | ALA | 0 | -0.050 | -0.023 | 27.178 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | ASN | 0 | 0.019 | 0.002 | 29.220 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | ILE | 0 | 0.030 | 0.014 | 32.674 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | ARG | 1 | 0.820 | 0.898 | 28.415 | 10.862 | 10.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | ALA | 0 | -0.074 | -0.038 | 32.833 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | ILE | 0 | 0.012 | 0.024 | 34.184 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | ARG | 1 | 0.855 | 0.918 | 36.842 | 7.701 | 7.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | LYS | 1 | 0.991 | 1.003 | 31.109 | 9.675 | 9.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | PRO | 0 | -0.040 | -0.015 | 31.675 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | SER | 0 | -0.002 | 0.010 | 34.935 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | ALA | 0 | 0.020 | 0.009 | 35.588 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | TYR | 0 | 0.010 | 0.001 | 36.612 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | HIS | 0 | 0.006 | -0.003 | 38.949 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | GLU | -1 | -0.786 | -0.870 | 35.755 | -8.869 | -8.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | LYS | 1 | 0.905 | 0.949 | 37.822 | 7.448 | 7.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | GLY | 0 | 0.019 | 0.007 | 36.980 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | ILE | 0 | -0.034 | -0.003 | 33.268 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | TYR | 0 | 0.034 | 0.004 | 30.811 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | TYR | 0 | -0.016 | -0.030 | 26.000 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | ALA | 0 | 0.026 | 0.014 | 27.574 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | GLY | 0 | 0.015 | 0.008 | 25.056 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | GLU | -1 | -0.850 | -0.907 | 24.970 | -11.225 | -11.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | PRO | 0 | -0.037 | -0.021 | 24.884 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | VAL | 0 | 0.007 | 0.003 | 27.941 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | ARG | 1 | 0.917 | 0.963 | 24.235 | 11.814 | 11.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | LEU | 0 | -0.022 | 0.000 | 31.797 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | LYS | 1 | 0.934 | 0.977 | 35.450 | 8.326 | 8.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | PRO | 0 | 0.046 | 0.014 | 37.310 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | GLY | 0 | -0.024 | -0.037 | 40.931 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | LYS | 0 | 0.045 | 0.052 | 43.714 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |