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: 55QKZ
Calculation Name: 3HQF-A-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3HQF
Chain ID: A
UniProt ID: O69414
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 | 173 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1734209.986925 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1668098.13834 |
| FMO2-HF: Total energy | -66111.848585 |
| FMO2-MP2: Total energy | -66306.109434 |
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:0:HIS)
Summations of interaction energy for
fragment #1(A:0:HIS)
| 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. |
| -142.99 | -140.9 | -0.014 | -0.847 | -1.229 | 0 |
Interaction energy analysis for fragmet #1(A:0:HIS)
| 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 | 2 | GLY | 0 | 0.066 | 0.050 | 3.683 | -3.908 | -1.818 | -0.014 | -0.847 | -1.229 | 0.000 |
| 4 | A | 3 | SER | 0 | 0.040 | 0.006 | 6.277 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 4 | SER | 0 | -0.011 | -0.001 | 7.566 | 1.301 | 1.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 5 | VAL | 0 | 0.015 | -0.007 | 7.748 | 2.226 | 2.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 6 | PHE | 0 | 0.021 | 0.014 | 10.534 | 1.931 | 1.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 7 | HIS | 0 | 0.057 | 0.025 | 12.569 | 1.187 | 1.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 8 | ASN | 0 | -0.031 | -0.019 | 13.873 | 1.560 | 1.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 9 | TRP | 0 | 0.038 | 0.011 | 14.577 | 1.037 | 1.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 10 | LEU | 0 | -0.017 | -0.010 | 16.260 | 1.189 | 1.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 11 | LEU | 0 | 0.016 | 0.008 | 17.932 | 0.950 | 0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 12 | GLU | -1 | -0.949 | -0.961 | 18.319 | -15.187 | -15.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 13 | ILE | 0 | -0.032 | -0.033 | 19.763 | 0.896 | 0.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 14 | ALA | 0 | -0.027 | -0.015 | 22.219 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 15 | CYS | 0 | -0.116 | -0.048 | 23.546 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 16 | GLU | -1 | -0.882 | -0.930 | 24.394 | -11.971 | -11.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 17 | ASN | 0 | -0.083 | -0.056 | 26.809 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 18 | TYR | 0 | 0.009 | -0.009 | 24.036 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 19 | PHE | 0 | -0.056 | -0.038 | 27.582 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 20 | VAL | 0 | 0.037 | 0.025 | 24.088 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 21 | TYR | 0 | -0.061 | -0.065 | 25.401 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 22 | ILE | 0 | 0.042 | 0.023 | 22.074 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 23 | LYS | 1 | 0.795 | 0.896 | 22.812 | 12.258 | 12.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 24 | ARG | 1 | 0.830 | 0.895 | 17.495 | 14.974 | 14.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 25 | LEU | 0 | -0.035 | -0.011 | 18.802 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 26 | SER | 0 | -0.027 | -0.041 | 22.488 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 27 | ALA | 0 | 0.077 | 0.020 | 24.650 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 28 | ASN | 0 | -0.037 | -0.013 | 25.690 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 29 | ASP | -1 | -0.826 | -0.873 | 24.410 | -11.308 | -11.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 30 | THR | 0 | 0.039 | 0.010 | 20.695 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 31 | GLY | 0 | -0.015 | 0.004 | 23.248 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 32 | ALA | 0 | 0.020 | 0.019 | 23.280 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 33 | THR | 0 | -0.058 | -0.043 | 25.271 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 34 | GLY | 0 | 0.002 | 0.014 | 28.318 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 35 | GLY | 0 | -0.006 | -0.005 | 30.094 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 36 | HIS | 0 | -0.074 | -0.045 | 30.400 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 37 | GLN | 0 | -0.067 | -0.040 | 29.158 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 38 | VAL | 0 | -0.030 | -0.017 | 27.974 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 39 | GLY | 0 | 0.024 | -0.006 | 27.616 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 40 | LEU | 0 | -0.003 | 0.040 | 24.057 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 41 | TYR | 0 | -0.001 | -0.007 | 27.399 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 42 | ILE | 0 | 0.023 | 0.026 | 28.571 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 43 | PRO | 0 | 0.052 | 0.034 | 30.462 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 44 | SER | 0 | -0.034 | -0.061 | 33.488 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 45 | GLY | 0 | 0.072 | 0.035 | 35.845 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 46 | ILE | 0 | 0.015 | 0.014 | 29.715 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 47 | VAL | 0 | -0.027 | -0.020 | 33.361 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 48 | GLU | -1 | -0.918 | -0.931 | 36.081 | -7.821 | -7.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 49 | LYS | 1 | 0.887 | 0.970 | 33.610 | 9.336 | 9.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 50 | LEU | 0 | 0.004 | 0.007 | 30.520 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 51 | PHE | 0 | -0.025 | -0.003 | 30.631 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 52 | PRO | 0 | 0.094 | 0.039 | 36.651 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 53 | SER | 0 | -0.074 | -0.065 | 39.393 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 54 | ILE | 0 | -0.043 | -0.018 | 36.528 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 55 | ASN | 0 | 0.022 | 0.009 | 40.266 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 56 | HIS | 0 | -0.084 | -0.045 | 41.787 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 57 | THR | 0 | 0.024 | -0.004 | 44.729 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 58 | ARG | 1 | 0.940 | 0.986 | 46.615 | 6.804 | 6.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 59 | GLU | -1 | -0.881 | -0.945 | 44.837 | -6.894 | -6.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 60 | LEU | 0 | -0.031 | -0.004 | 45.394 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 61 | ASN | 0 | -0.054 | -0.044 | 40.956 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 62 | PRO | 0 | 0.036 | 0.053 | 41.119 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 63 | SER | 0 | -0.019 | -0.032 | 36.922 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 64 | VAL | 0 | 0.014 | 0.019 | 35.055 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 65 | PHE | 0 | -0.052 | -0.038 | 32.922 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 66 | LEU | 0 | 0.010 | 0.008 | 28.297 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 67 | THR | 0 | 0.009 | 0.006 | 25.115 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 68 | ALA | 0 | -0.060 | -0.029 | 23.626 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 69 | HIS | 1 | 0.891 | 0.925 | 17.056 | 15.836 | 15.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 70 | VAL | 0 | -0.017 | -0.013 | 15.226 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 71 | SER | 0 | -0.035 | -0.020 | 15.040 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 72 | SER | 0 | 0.018 | 0.001 | 11.681 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 73 | HIS | 0 | -0.005 | 0.013 | 10.483 | -2.016 | -2.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 74 | ASP | -1 | -0.942 | -0.956 | 11.549 | -19.667 | -19.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 75 | CYS | 0 | -0.032 | -0.033 | 13.194 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 76 | PRO | 0 | -0.059 | -0.019 | 16.845 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 77 | ASP | -1 | -0.757 | -0.839 | 20.375 | -14.462 | -14.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 78 | SER | 0 | -0.093 | -0.070 | 22.474 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 79 | GLU | -1 | -0.863 | -0.922 | 25.786 | -10.076 | -10.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 80 | ALA | 0 | -0.014 | 0.006 | 26.953 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 81 | ARG | 1 | 0.891 | 0.925 | 29.019 | 8.833 | 8.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 82 | ALA | 0 | 0.060 | 0.044 | 32.144 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 83 | ILE | 0 | -0.057 | -0.047 | 33.230 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 84 | TYR | 0 | -0.012 | -0.012 | 35.965 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 85 | TYR | 0 | -0.014 | -0.009 | 35.425 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 86 | ASN | 0 | 0.037 | 0.013 | 40.092 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 87 | SER | 0 | 0.050 | 0.009 | 43.486 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 88 | ARG | 1 | 0.887 | 0.955 | 45.431 | 6.625 | 6.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 89 | HIS | 0 | 0.021 | 0.010 | 47.009 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 90 | PHE | 0 | -0.039 | -0.013 | 47.482 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 91 | GLY | 0 | 0.009 | 0.010 | 50.453 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 92 | LYS | 1 | 0.940 | 0.964 | 47.091 | 6.500 | 6.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 93 | THR | 0 | 0.024 | -0.002 | 44.355 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 94 | ARG | 1 | 0.839 | 0.932 | 39.086 | 7.641 | 7.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 95 | ASN | 0 | 0.052 | 0.019 | 41.330 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 96 | GLU | -1 | -0.832 | -0.876 | 35.723 | -8.615 | -8.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 97 | LYS | 1 | 0.904 | 0.958 | 34.628 | 8.122 | 8.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 98 | ARG | 1 | 0.866 | 0.917 | 31.370 | 8.978 | 8.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 99 | ILE | 0 | 0.030 | 0.033 | 28.193 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 100 | THR | 0 | -0.010 | -0.010 | 28.916 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 101 | ARG | 1 | 0.959 | 0.974 | 28.628 | 9.314 | 9.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 102 | TRP | 0 | 0.096 | 0.054 | 23.029 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 103 | GLY | 0 | 0.044 | 0.034 | 23.254 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 104 | ARG | 1 | 0.930 | 0.943 | 21.881 | 12.468 | 12.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 105 | GLY | 0 | 0.019 | 0.008 | 19.575 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 106 | SER | 0 | 0.074 | 0.049 | 17.893 | -1.020 | -1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 107 | PRO | 0 | 0.076 | 0.040 | 15.072 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 108 | LEU | 0 | 0.015 | -0.007 | 17.190 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 109 | GLN | 0 | -0.149 | -0.087 | 20.344 | 1.357 | 1.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 110 | ASP | -1 | -0.824 | -0.883 | 15.810 | -17.269 | -17.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 111 | PRO | 0 | -0.053 | -0.044 | 19.260 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 112 | GLU | -1 | -0.910 | -0.937 | 15.193 | -17.649 | -17.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 113 | ASN | 0 | -0.037 | -0.006 | 14.651 | -1.337 | -1.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 114 | THR | 0 | -0.051 | -0.050 | 17.202 | 0.783 | 0.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 115 | GLY | 0 | -0.026 | -0.009 | 19.752 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 116 | ALA | 0 | 0.027 | 0.022 | 15.704 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 117 | LEU | 0 | -0.013 | 0.000 | 16.911 | 1.041 | 1.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 118 | THR | 0 | -0.018 | -0.013 | 16.868 | -1.173 | -1.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 119 | LEU | 0 | 0.003 | 0.003 | 18.789 | 0.921 | 0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 120 | LEU | 0 | -0.045 | -0.027 | 20.066 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 121 | ALA | 0 | 0.053 | 0.031 | 22.168 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 122 | PHE | 0 | -0.007 | -0.032 | 23.792 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 123 | LYS | 1 | 0.929 | 0.970 | 26.798 | 10.751 | 10.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 124 | LEU | 0 | -0.036 | -0.017 | 28.201 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 125 | ASP | -1 | -0.831 | -0.925 | 31.778 | -8.700 | -8.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 126 | GLU | -1 | -0.835 | -0.901 | 32.436 | -9.526 | -9.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 127 | GLN | 0 | -0.071 | -0.041 | 35.369 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 128 | GLY | 0 | -0.031 | -0.007 | 38.151 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 129 | GLY | 0 | -0.024 | -0.002 | 38.529 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 130 | ASP | -1 | -0.835 | -0.899 | 35.776 | -8.324 | -8.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 131 | CYS | 0 | -0.068 | -0.018 | 29.965 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 132 | LYS | 1 | 0.874 | 0.926 | 31.321 | 8.866 | 8.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 133 | GLU | -1 | -0.852 | -0.927 | 24.960 | -12.300 | -12.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 134 | VAL | 0 | -0.055 | -0.032 | 23.738 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 135 | ASN | 0 | 0.084 | 0.048 | 20.202 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 136 | ILE | 0 | -0.043 | -0.027 | 18.033 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 137 | TRP | 0 | 0.016 | 0.001 | 10.329 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 138 | VAL | 0 | -0.045 | -0.030 | 14.591 | 1.140 | 1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 139 | CYS | 0 | -0.041 | -0.019 | 12.678 | -1.303 | -1.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 140 | ALA | 0 | 0.009 | 0.002 | 8.098 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 141 | SER | 0 | -0.030 | -0.020 | 7.219 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 142 | THR | 0 | 0.040 | 0.011 | 9.354 | 0.912 | 0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 143 | ASP | -1 | -0.863 | -0.923 | 8.064 | -28.906 | -28.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 144 | GLU | -1 | -0.824 | -0.928 | 9.083 | -28.869 | -28.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 145 | GLU | -1 | -0.820 | -0.897 | 11.921 | -16.378 | -16.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 146 | ASP | -1 | -0.838 | -0.922 | 13.957 | -17.831 | -17.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 147 | VAL | 0 | -0.052 | -0.011 | 13.532 | 0.972 | 0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 148 | ILE | 0 | -0.013 | -0.002 | 16.231 | 0.978 | 0.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 149 | GLU | -1 | -0.806 | -0.903 | 18.408 | -14.120 | -14.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 150 | THR | 0 | -0.084 | -0.053 | 18.294 | 0.838 | 0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 151 | ALA | 0 | -0.026 | -0.001 | 20.811 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 152 | ILE | 0 | -0.085 | -0.044 | 22.622 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 153 | GLY | 0 | -0.019 | 0.002 | 23.610 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 154 | GLU | -1 | -0.938 | -0.981 | 22.455 | -12.568 | -12.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 155 | VAL | 0 | -0.020 | -0.010 | 21.933 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 156 | ILE | 0 | 0.019 | 0.011 | 23.135 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 157 | PRO | 0 | 0.006 | -0.017 | 24.275 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 158 | GLY | 0 | -0.044 | -0.017 | 26.536 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 159 | ALA | 0 | -0.028 | -0.011 | 28.327 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 160 | LEU | 0 | -0.062 | -0.029 | 27.921 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 161 | ILE | 0 | 0.057 | 0.042 | 25.613 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 162 | SER | 0 | -0.053 | -0.041 | 27.704 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 163 | GLY | 0 | 0.015 | 0.009 | 29.375 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 164 | PRO | 0 | -0.019 | -0.009 | 29.278 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 165 | ALA | 0 | 0.059 | 0.028 | 25.330 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 166 | GLY | 0 | 0.057 | 0.035 | 26.785 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 167 | GLN | 0 | -0.088 | -0.042 | 28.797 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 168 | ILE | 0 | -0.067 | -0.038 | 24.971 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 169 | LEU | 0 | 0.032 | 0.005 | 21.501 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 170 | GLY | 0 | 0.001 | 0.009 | 24.557 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 171 | GLY | 0 | -0.074 | -0.034 | 25.618 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 172 | LEU | -1 | -0.955 | -0.963 | 19.357 | -13.724 | -13.724 | 0.000 | 0.000 | 0.000 | 0.000 |