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: 97N82
Calculation Name: 2MHS-A-Other547
Preferred Name: Induced myeloid leukemia cell differentiation protein Mcl-1
Target Type: SINGLE PROTEIN
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2MHS
Chain ID: A
ChEMBL ID: CHEMBL4361
UniProt ID: Q07820
Base Structure: SolutionNMR
Registration Date: 2025-10-04
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 | 164 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1719421.644825 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1653696.932808 |
| FMO2-HF: Total energy | -65724.712016 |
| FMO2-MP2: Total energy | -65918.081168 |
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. |
| 34.558 | 36.116 | -0.019 | -0.755 | -0.784 | 0 |
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 | ASP | -1 | -0.778 | -0.847 | 3.856 | -39.509 | -37.951 | -0.019 | -0.755 | -0.784 | 0.000 |
| 4 | A | 4 | GLU | -1 | -0.806 | -0.881 | 6.698 | -23.473 | -23.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | LEU | 0 | 0.030 | 0.011 | 9.228 | 1.296 | 1.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | TYR | 0 | 0.063 | 0.043 | 6.924 | 0.849 | 0.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | ARG | 1 | 0.904 | 0.930 | 5.252 | 45.088 | 45.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | GLN | 0 | 0.029 | 0.035 | 8.987 | 2.087 | 2.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | SER | 0 | -0.036 | -0.044 | 12.252 | 1.212 | 1.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | LEU | 0 | 0.039 | 0.034 | 8.049 | 1.563 | 1.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLU | -1 | -0.826 | -0.898 | 11.835 | -19.551 | -19.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ILE | 0 | -0.059 | -0.023 | 13.976 | 1.527 | 1.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ILE | 0 | 0.013 | -0.001 | 14.080 | 1.339 | 1.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | SER | 0 | 0.018 | 0.008 | 13.672 | 1.514 | 1.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | ARG | 1 | 0.785 | 0.871 | 15.779 | 15.938 | 15.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | TYR | 0 | 0.052 | 0.029 | 18.961 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | LEU | 0 | 0.005 | -0.003 | 16.491 | 0.777 | 0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ARG | 1 | 0.857 | 0.918 | 17.768 | 15.758 | 15.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | GLU | -1 | -0.736 | -0.821 | 20.718 | -12.463 | -12.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | GLN | 0 | 0.022 | 0.015 | 23.308 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ALA | 0 | -0.008 | 0.004 | 22.198 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | THR | 0 | -0.067 | -0.059 | 24.167 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | GLY | 0 | -0.002 | 0.022 | 26.482 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ALA | 0 | -0.016 | -0.002 | 27.654 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | LYS | 1 | 0.863 | 0.918 | 26.734 | 11.178 | 11.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | ASP | -1 | -0.722 | -0.851 | 21.273 | -14.534 | -14.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | THR | 0 | -0.082 | -0.056 | 23.654 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LYS | 1 | 0.836 | 0.917 | 14.781 | 19.775 | 19.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | PRO | 0 | 0.014 | 0.003 | 19.233 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | MET | 0 | -0.022 | 0.019 | 18.461 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | GLY | 0 | 0.039 | 0.021 | 14.675 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ARG | 1 | 0.842 | 0.888 | 13.603 | 22.196 | 22.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | SER | 0 | 0.034 | 0.011 | 15.711 | 1.173 | 1.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLY | 0 | 0.000 | 0.004 | 18.783 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ALA | 0 | 0.021 | 0.010 | 21.243 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | THR | 0 | 0.000 | -0.028 | 20.292 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | SER | 0 | 0.003 | -0.029 | 17.352 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ARG | 1 | 0.761 | 0.851 | 20.058 | 11.443 | 11.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | LYS | 1 | 0.916 | 0.959 | 23.336 | 11.993 | 11.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | ALA | 0 | 0.034 | 0.028 | 21.052 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | LEU | 0 | 0.018 | 0.009 | 20.971 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | GLU | -1 | -0.868 | -0.918 | 22.948 | -10.818 | -10.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | THR | 0 | 0.002 | -0.005 | 25.933 | 0.636 | 0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | LEU | 0 | -0.012 | -0.022 | 20.202 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ARG | 1 | 0.763 | 0.852 | 24.528 | 12.544 | 12.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ARG | 1 | 0.934 | 0.982 | 26.565 | 10.213 | 10.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | VAL | 0 | 0.003 | 0.002 | 27.128 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLY | 0 | 0.039 | 0.018 | 25.959 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | ASP | -1 | -0.907 | -0.942 | 26.910 | -9.933 | -9.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | GLY | 0 | 0.048 | 0.022 | 29.702 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | VAL | 0 | -0.024 | -0.007 | 26.841 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | GLN | 0 | 0.028 | 0.008 | 26.777 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ARG | 1 | 0.899 | 0.949 | 29.687 | 9.123 | 9.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | ASN | 0 | -0.040 | -0.025 | 32.724 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | HIS | 0 | 0.011 | 0.009 | 28.910 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | GLU | -1 | -0.925 | -0.945 | 30.509 | -9.421 | -9.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | THR | 0 | -0.008 | -0.012 | 31.503 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ALA | 0 | 0.019 | 0.014 | 30.643 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | PHE | 0 | -0.005 | -0.017 | 25.816 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | GLN | 0 | 0.088 | 0.031 | 28.019 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | GLY | 0 | -0.043 | -0.001 | 30.527 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | MET | 0 | -0.025 | -0.017 | 24.656 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | LEU | 0 | 0.025 | 0.001 | 24.401 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ARG | 1 | 0.923 | 0.954 | 26.795 | 8.763 | 8.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | LYS | 1 | 0.897 | 0.963 | 24.904 | 10.985 | 10.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | LEU | 0 | -0.115 | -0.055 | 21.703 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | ASP | -1 | -0.856 | -0.923 | 23.455 | -11.233 | -11.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | ILE | 0 | -0.030 | -0.012 | 18.481 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | LYS | 1 | 0.926 | 0.946 | 21.223 | 12.288 | 12.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | ASN | 0 | -0.020 | -0.028 | 17.200 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | GLU | -1 | -0.813 | -0.911 | 10.730 | -22.084 | -22.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | ASP | -1 | -0.929 | -0.959 | 13.821 | -16.244 | -16.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ASP | -1 | -0.745 | -0.848 | 15.014 | -13.197 | -13.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | VAL | 0 | 0.003 | 0.000 | 13.297 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | LYS | 1 | 0.864 | 0.934 | 9.304 | 19.883 | 19.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | SER | 0 | -0.019 | -0.009 | 12.875 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | LEU | 0 | -0.008 | -0.008 | 16.087 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | SER | 0 | -0.014 | 0.010 | 11.322 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ARG | 1 | 0.967 | 0.974 | 12.469 | 16.611 | 16.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | VAL | 0 | 0.024 | 0.023 | 16.325 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | MET | 0 | -0.012 | -0.011 | 15.177 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ILE | 0 | -0.008 | -0.009 | 12.694 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | HIS | 0 | -0.038 | -0.030 | 16.609 | 0.639 | 0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | VAL | 0 | -0.032 | 0.005 | 19.645 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | PHE | 0 | 0.011 | -0.019 | 16.410 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | SER | 0 | 0.006 | -0.002 | 20.817 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ASP | -1 | -0.847 | -0.899 | 22.587 | -11.190 | -11.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | GLY | 0 | -0.004 | 0.018 | 24.623 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | VAL | 0 | -0.004 | -0.004 | 25.871 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | THR | 0 | 0.023 | 0.011 | 24.944 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ASN | 0 | 0.007 | 0.004 | 24.584 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | TRP | 0 | 0.102 | 0.051 | 20.862 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | GLY | 0 | 0.018 | 0.013 | 24.469 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ARG | 1 | 0.760 | 0.869 | 22.836 | 12.277 | 12.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | ILE | 0 | 0.000 | 0.008 | 19.132 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | VAL | 0 | -0.009 | 0.002 | 20.943 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | THR | 0 | -0.001 | -0.022 | 23.315 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | -0.012 | 0.010 | 15.803 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | ILE | 0 | 0.024 | 0.008 | 17.950 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | SER | 0 | -0.068 | -0.025 | 20.160 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | PHE | 0 | 0.026 | 0.007 | 20.890 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | GLY | 0 | 0.040 | 0.005 | 19.083 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ALA | 0 | -0.013 | -0.018 | 19.873 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | PHE | 0 | -0.040 | -0.014 | 22.199 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | VAL | 0 | 0.009 | 0.001 | 20.318 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ALA | 0 | -0.002 | 0.000 | 20.045 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | LYS | 1 | 0.854 | 0.919 | 21.652 | 11.440 | 11.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | HIS | 0 | -0.037 | -0.001 | 24.699 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | LEU | 0 | -0.004 | -0.012 | 19.231 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | LYS | 1 | 0.838 | 0.911 | 23.379 | 12.266 | 12.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | THR | 0 | -0.055 | -0.027 | 24.832 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | ILE | 0 | -0.026 | -0.001 | 24.104 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | ASN | 0 | -0.028 | -0.023 | 25.576 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | GLN | 0 | 0.037 | 0.036 | 21.107 | -0.870 | -0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | GLU | -1 | -0.751 | -0.886 | 20.137 | -13.797 | -13.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | SER | 0 | 0.023 | 0.007 | 16.603 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | SER | 0 | 0.000 | 0.002 | 15.381 | -1.323 | -1.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | ILE | 0 | -0.051 | -0.024 | 16.097 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | GLU | -1 | -0.952 | -0.964 | 12.554 | -20.469 | -20.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | PRO | 0 | 0.092 | 0.051 | 10.541 | -1.138 | -1.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | LEU | 0 | -0.027 | 0.012 | 11.573 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ALA | 0 | 0.031 | -0.001 | 13.095 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | GLU | -1 | -0.915 | -0.951 | 6.732 | -35.590 | -35.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | SER | 0 | -0.019 | -0.025 | 9.730 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | ILE | 0 | -0.058 | -0.030 | 10.924 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | THR | 0 | -0.014 | -0.032 | 9.878 | 0.940 | 0.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ASP | -1 | -0.862 | -0.888 | 6.409 | -29.693 | -29.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | VAL | 0 | 0.015 | 0.008 | 9.059 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | LEU | 0 | -0.016 | -0.003 | 12.084 | 0.902 | 0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | VAL | 0 | -0.026 | -0.027 | 9.099 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | ARG | 1 | 0.794 | 0.871 | 5.853 | 26.925 | 26.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | THR | 0 | -0.038 | -0.007 | 11.025 | 1.200 | 1.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | LYS | 1 | 0.911 | 0.952 | 14.858 | 15.629 | 15.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | ARG | 1 | 0.865 | 0.914 | 8.682 | 30.102 | 30.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | ASP | -1 | -0.869 | -0.942 | 14.568 | -17.680 | -17.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | TRP | 0 | 0.010 | 0.001 | 17.911 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | LEU | 0 | -0.006 | -0.020 | 14.185 | 0.595 | 0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | VAL | 0 | -0.014 | -0.002 | 17.339 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | LYS | 1 | 0.918 | 0.959 | 19.185 | 15.226 | 15.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | GLN | 0 | 0.028 | 0.009 | 22.095 | 0.427 | 0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | ARG | 1 | 0.894 | 0.937 | 21.471 | 12.759 | 12.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | GLY | 0 | 0.029 | 0.021 | 19.560 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | TRP | 0 | -0.026 | -0.010 | 15.896 | 0.826 | 0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | ASP | -1 | -0.834 | -0.916 | 21.349 | -13.622 | -13.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | GLY | 0 | 0.069 | 0.042 | 24.114 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | PHE | 0 | -0.069 | -0.039 | 23.287 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | VAL | 0 | -0.013 | -0.018 | 25.077 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | GLU | -1 | -0.829 | -0.898 | 27.608 | -10.943 | -10.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | PHE | 0 | -0.023 | -0.005 | 28.008 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | PHE | 0 | -0.072 | -0.075 | 26.675 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | HIS | 0 | -0.079 | -0.031 | 30.745 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | VAL | 0 | -0.032 | -0.014 | 30.181 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | GLU | -1 | -0.807 | -0.891 | 29.047 | -10.949 | -10.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | ASP | -1 | -0.769 | -0.862 | 32.420 | -9.540 | -9.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | LEU | 0 | -0.036 | -0.018 | 34.023 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | GLU | -1 | -0.978 | -0.973 | 35.010 | -8.993 | -8.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | GLY | 0 | 0.031 | 0.006 | 35.908 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | GLY | 0 | 0.011 | 0.011 | 32.246 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | HIS | 1 | 0.751 | 0.872 | 31.763 | 9.320 | 9.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | HIS | 0 | 0.052 | 0.024 | 32.799 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | HIS | 0 | -0.070 | -0.030 | 31.644 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | HIS | 0 | 0.047 | 0.018 | 32.751 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | HIS | 0 | -0.066 | -0.036 | 31.594 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | HIS | -1 | -0.926 | -0.945 | 32.910 | -8.843 | -8.843 | 0.000 | 0.000 | 0.000 | 0.000 |