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: KVYQ3
Calculation Name: 5CM8-B-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5CM8
Chain ID: B
UniProt ID: P48555
Base Structure: X-ray
Registration Date: 2025-10-05
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 | 172 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1838304.416156 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1768858.427019 |
| FMO2-HF: Total energy | -69445.989137 |
| FMO2-MP2: Total energy | -69647.511661 |
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:8:GLY)
Summations of interaction energy for
fragment #1(A:8:GLY)
| 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. |
| -176.555 | -175.929 | -0.001 | -0.221 | -0.405 | 0 |
Interaction energy analysis for fragmet #1(A:8:GLY)
| 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 | 10 | ALA | 0 | 0.067 | 0.044 | 3.848 | -3.014 | -2.388 | -0.001 | -0.221 | -0.405 | 0.000 |
| 4 | A | 11 | LEU | 0 | -0.040 | -0.018 | 6.317 | 4.116 | 4.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 12 | HIS | 0 | 0.022 | -0.009 | 9.114 | 0.840 | 0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 13 | LYS | 1 | 0.958 | 0.982 | 11.930 | 24.689 | 24.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 14 | VAL | 0 | 0.044 | 0.025 | 15.136 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 15 | ILE | 0 | -0.023 | -0.007 | 18.605 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 16 | MET | 0 | -0.021 | 0.001 | 21.839 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 17 | VAL | 0 | -0.007 | -0.006 | 25.267 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 18 | GLY | 0 | 0.112 | 0.048 | 28.544 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 19 | SER | 0 | 0.010 | -0.008 | 32.143 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 20 | GLY | 0 | 0.041 | 0.025 | 34.962 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 21 | GLY | 0 | -0.029 | -0.018 | 35.822 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 22 | VAL | 0 | -0.053 | -0.017 | 33.183 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 23 | GLY | 0 | 0.024 | 0.004 | 33.931 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 24 | LYS | 1 | 0.808 | 0.911 | 28.698 | 10.566 | 10.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 25 | SER | 0 | 0.059 | 0.026 | 28.648 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 26 | ALA | 0 | -0.016 | -0.010 | 29.051 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 27 | LEU | 0 | 0.009 | 0.016 | 27.067 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 28 | THR | 0 | -0.016 | -0.020 | 23.472 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 29 | LEU | 0 | -0.037 | -0.017 | 24.731 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 30 | GLN | 0 | -0.010 | 0.003 | 26.739 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 31 | PHE | 0 | 0.029 | 0.026 | 19.222 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 32 | MET | 0 | -0.088 | -0.017 | 18.972 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 33 | TYR | 0 | -0.053 | -0.047 | 23.109 | -0.431 | -0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 34 | ASP | -1 | -0.837 | -0.904 | 25.958 | -11.578 | -11.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 35 | GLU | -1 | -0.921 | -0.962 | 28.146 | -9.405 | -9.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 36 | PHE | 0 | -0.086 | -0.041 | 25.135 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 37 | VAL | 0 | -0.001 | -0.012 | 28.832 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 38 | GLU | -1 | -0.931 | -0.963 | 30.306 | -9.037 | -9.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 39 | ASP | -1 | -0.985 | -0.976 | 29.093 | -10.047 | -10.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 40 | TYR | 0 | -0.018 | -0.006 | 25.393 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 41 | GLU | -1 | -0.846 | -0.916 | 26.908 | -10.865 | -10.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 42 | PRO | 0 | -0.012 | 0.008 | 26.309 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 43 | THR | 0 | -0.036 | -0.025 | 26.746 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 44 | LYS | 1 | 0.848 | 0.920 | 22.704 | 11.847 | 11.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 45 | ALA | 0 | 0.014 | -0.003 | 18.584 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 46 | ASP | -1 | -0.926 | -0.972 | 18.265 | -16.712 | -16.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 47 | SER | 0 | -0.043 | -0.018 | 19.336 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 48 | TYR | 0 | 0.050 | 0.023 | 20.226 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 49 | ARG | 1 | 0.833 | 0.888 | 11.799 | 20.936 | 20.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 50 | LYS | 1 | 0.881 | 0.951 | 16.216 | 15.459 | 15.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 51 | LYS | 1 | 0.799 | 0.898 | 11.762 | 21.981 | 21.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 52 | VAL | 0 | 0.023 | 0.002 | 13.695 | 1.602 | 1.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 53 | VAL | 0 | -0.007 | 0.005 | 13.488 | -1.704 | -1.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 54 | LEU | 0 | 0.028 | 0.018 | 12.419 | 1.591 | 1.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 55 | ASP | -1 | -0.796 | -0.870 | 13.829 | -19.502 | -19.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 56 | GLY | 0 | -0.035 | -0.022 | 14.873 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 57 | GLU | -1 | -0.953 | -0.972 | 8.112 | -37.051 | -37.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 58 | GLU | -1 | -0.885 | -0.942 | 9.508 | -22.543 | -22.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 59 | VAL | 0 | -0.022 | -0.013 | 8.469 | -5.461 | -5.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 60 | GLN | 0 | -0.022 | -0.015 | 9.819 | 3.754 | 3.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 61 | ILE | 0 | 0.005 | 0.006 | 11.755 | -1.424 | -1.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 62 | ASP | -1 | -0.868 | -0.928 | 14.324 | -18.645 | -18.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 63 | ILE | 0 | 0.020 | 0.010 | 16.015 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 64 | LEU | 0 | 0.004 | 0.009 | 19.705 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 65 | ASP | -1 | -0.749 | -0.900 | 21.758 | -11.293 | -11.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 66 | THR | 0 | -0.021 | -0.015 | 25.387 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 67 | ALA | 0 | -0.027 | -0.017 | 28.212 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 68 | GLY | 0 | -0.025 | -0.005 | 30.546 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 69 | GLN | 0 | -0.050 | -0.033 | 27.620 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 70 | GLU | -1 | -0.767 | -0.896 | 32.369 | -9.827 | -9.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 71 | ASP | -1 | -0.852 | -0.906 | 33.744 | -8.368 | -8.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 72 | TYR | 0 | -0.093 | -0.034 | 32.525 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 73 | ALA | 0 | -0.016 | -0.009 | 33.230 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 74 | ALA | 0 | 0.042 | 0.009 | 31.612 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 75 | ILE | 0 | -0.022 | -0.008 | 28.096 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 76 | ARG | 1 | 0.871 | 0.938 | 26.567 | 9.535 | 9.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 77 | ASP | -1 | -0.856 | -0.928 | 25.713 | -11.389 | -11.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 78 | ASN | 0 | -0.079 | -0.054 | 21.940 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 79 | TYR | 0 | -0.019 | -0.003 | 21.862 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 80 | PHE | 0 | 0.071 | 0.024 | 21.091 | -0.737 | -0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 81 | ARG | 1 | 0.885 | 0.967 | 20.502 | 12.162 | 12.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 82 | SER | 0 | -0.038 | -0.039 | 16.450 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 83 | GLY | 0 | 0.026 | 0.026 | 16.691 | -1.016 | -1.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 84 | GLU | -1 | -0.865 | -0.939 | 11.246 | -27.341 | -27.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 85 | GLY | 0 | 0.065 | 0.032 | 15.781 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 86 | PHE | 0 | -0.051 | -0.022 | 18.444 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 87 | LEU | 0 | 0.000 | 0.001 | 22.165 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 88 | CYS | -1 | -0.880 | -0.931 | 24.873 | -10.488 | -10.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 89 | VAL | 0 | 0.012 | 0.009 | 28.334 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 90 | PHE | 0 | -0.015 | -0.019 | 30.783 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 91 | SER | 0 | -0.009 | -0.008 | 34.606 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 92 | ILE | 0 | 0.021 | 0.018 | 37.070 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 93 | THR | 0 | -0.021 | -0.023 | 39.653 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 94 | ASP | -1 | -0.895 | -0.951 | 41.118 | -7.405 | -7.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 95 | ASP | -1 | -0.873 | -0.919 | 41.847 | -7.356 | -7.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 96 | GLU | -1 | -0.902 | -0.958 | 40.944 | -7.826 | -7.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 97 | SER | 0 | -0.001 | -0.008 | 36.749 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 98 | PHE | 0 | 0.019 | 0.018 | 36.351 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 99 | GLN | 0 | -0.058 | -0.037 | 37.369 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 100 | ALA | 0 | 0.030 | 0.016 | 36.123 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 101 | THR | 0 | 0.049 | 0.021 | 32.310 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 102 | GLN | 0 | -0.070 | -0.034 | 32.922 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 103 | GLU | -1 | -0.985 | -0.977 | 34.572 | -8.893 | -8.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 104 | PHE | 0 | 0.018 | -0.009 | 30.030 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 105 | ARG | 1 | 0.947 | 0.991 | 26.603 | 11.109 | 11.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 106 | GLU | -1 | -0.813 | -0.892 | 29.259 | -10.080 | -10.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 107 | GLN | 0 | -0.021 | -0.024 | 30.181 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 108 | ILE | 0 | 0.006 | 0.000 | 24.216 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 109 | LEU | 0 | 0.016 | 0.022 | 25.819 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 110 | ARG | 1 | 0.790 | 0.889 | 27.568 | 9.393 | 9.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 111 | VAL | 0 | -0.078 | -0.042 | 24.681 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 112 | LYS | 1 | 0.796 | 0.909 | 18.506 | 15.624 | 15.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 113 | ASN | 0 | -0.003 | 0.004 | 24.034 | 0.507 | 0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 114 | ASP | -1 | -0.815 | -0.900 | 20.232 | -15.248 | -15.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 115 | GLU | -1 | -0.901 | -0.954 | 23.755 | -11.092 | -11.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 116 | SER | 0 | -0.115 | -0.055 | 22.324 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 117 | ILE | 0 | 0.008 | 0.008 | 18.875 | -0.796 | -0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 118 | PRO | 0 | 0.030 | 0.012 | 16.620 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 119 | PHE | 0 | 0.027 | -0.005 | 19.887 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 120 | LEU | 0 | 0.011 | 0.008 | 22.534 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 121 | LEU | 0 | -0.029 | 0.004 | 25.413 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 122 | VAL | 0 | -0.010 | -0.016 | 27.875 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 123 | GLY | 0 | 0.037 | 0.024 | 30.804 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 124 | ASN | 0 | -0.056 | -0.060 | 31.772 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 125 | LYS | 0 | -0.017 | 0.004 | 33.991 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 126 | CYS | -1 | -0.899 | -0.963 | 35.702 | -7.817 | -7.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 127 | ASP | -1 | -0.850 | -0.910 | 38.186 | -8.042 | -8.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 128 | LEU | 0 | 0.016 | 0.009 | 39.885 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 129 | ASN | 0 | -0.007 | -0.011 | 43.201 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 130 | ASP | -1 | -0.883 | -0.937 | 45.402 | -6.815 | -6.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 131 | LYS | 1 | 0.827 | 0.902 | 44.292 | 7.294 | 7.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 132 | ARG | 1 | 0.725 | 0.847 | 38.543 | 8.184 | 8.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 133 | LYS | 1 | 0.827 | 0.907 | 44.105 | 7.110 | 7.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 134 | VAL | 0 | 0.021 | 0.020 | 39.820 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 135 | PRO | 0 | 0.008 | -0.006 | 42.250 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 136 | LEU | 0 | 0.063 | 0.031 | 36.461 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 137 | SER | 0 | -0.041 | -0.022 | 38.716 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 138 | GLU | -1 | -0.894 | -0.956 | 39.988 | -7.601 | -7.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 139 | CYS | 0 | -0.006 | 0.007 | 36.175 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 140 | GLN | 0 | -0.009 | -0.011 | 35.000 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 141 | LEU | 0 | -0.071 | -0.037 | 35.587 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 142 | ARG | 1 | 0.917 | 0.976 | 34.379 | 8.565 | 8.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 143 | ALA | 0 | 0.017 | 0.011 | 31.131 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 144 | GLN | 0 | 0.044 | 0.028 | 31.243 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 145 | GLN | 0 | -0.077 | -0.049 | 32.569 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 146 | TRP | 0 | -0.031 | -0.017 | 29.856 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 147 | ALA | 0 | -0.020 | -0.007 | 28.220 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 148 | VAL | 0 | 0.002 | 0.017 | 25.752 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 149 | PRO | 0 | -0.006 | -0.006 | 24.754 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 150 | TYR | 0 | -0.039 | -0.056 | 27.985 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 151 | VAL | 0 | -0.044 | -0.024 | 27.156 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 152 | GLU | -1 | -0.758 | -0.822 | 30.370 | -8.657 | -8.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 153 | THR | 0 | 0.004 | -0.009 | 28.875 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 154 | SER | -1 | -0.651 | -0.778 | 32.308 | -8.908 | -8.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 155 | ALA | 0 | -0.021 | -0.005 | 32.783 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 156 | LYS | 1 | 0.790 | 0.872 | 33.743 | 9.314 | 9.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 157 | THR | 0 | -0.060 | -0.051 | 35.789 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 158 | ARG | 1 | 0.805 | 0.879 | 25.738 | 11.777 | 11.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 159 | GLU | -1 | -0.917 | -0.949 | 30.881 | -9.733 | -9.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 160 | ASN | 0 | -0.012 | -0.033 | 28.806 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 161 | VAL | 0 | 0.015 | 0.018 | 26.411 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 162 | ASP | -1 | -0.789 | -0.901 | 23.364 | -13.996 | -13.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 163 | LYS | 1 | 0.773 | 0.901 | 22.717 | 12.349 | 12.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 164 | VAL | 0 | 0.048 | 0.018 | 23.147 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 165 | PHE | 0 | 0.031 | 0.018 | 20.049 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 166 | PHE | 0 | -0.036 | -0.028 | 18.211 | -1.160 | -1.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 167 | ASP | -1 | -0.808 | -0.901 | 18.278 | -14.845 | -14.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 168 | LEU | 0 | 0.025 | 0.023 | 18.459 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 169 | MET | 0 | -0.033 | -0.004 | 13.504 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 170 | ARG | 1 | 0.759 | 0.839 | 14.245 | 15.220 | 15.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 171 | GLU | -1 | -0.903 | -0.946 | 15.704 | -16.114 | -16.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 172 | ILE | 0 | -0.018 | -0.014 | 11.485 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 173 | ARG | 1 | 0.879 | 0.962 | 10.497 | 25.295 | 25.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 174 | SER | 0 | -0.017 | -0.007 | 12.011 | -1.143 | -1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 175 | ARG | 1 | 0.818 | 0.877 | 14.039 | 16.057 | 16.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 176 | LYS | 1 | 0.781 | 0.879 | 7.963 | 32.012 | 32.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 177 | THR | 0 | -0.113 | -0.055 | 9.587 | -3.053 | -3.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 178 | GLU | -1 | -0.942 | -0.957 | 11.624 | -16.775 | -16.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 179 | ASP | -2 | -1.924 | -1.943 | 11.278 | -45.381 | -45.381 | 0.000 | 0.000 | 0.000 | 0.000 |