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: 19N3Z
Calculation Name: 1XTQ-A-Xray547
Preferred Name: GTP-binding protein Rheb
Target Type: SINGLE PROTEIN
Ligand Name: guanosine-5'-diphosphate | magnesium ion
Ligand 3-letter code: GDP | MG
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1XTQ
Chain ID: A
ChEMBL ID: CHEMBL3108656
UniProt ID: Q15382
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 | 169 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1804279.019017 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1738183.196456 |
| FMO2-HF: Total energy | -66095.822561 |
| FMO2-MP2: Total energy | -66291.485468 |
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:3:GLN)
Summations of interaction energy for
fragment #1(A:3:GLN)
| 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. |
| -80.167 | -77.957 | -0.004 | -0.915 | -1.292 | 0 |
Interaction energy analysis for fragmet #1(A:3:GLN)
| 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 | 5 | LYS | 1 | 0.887 | 0.929 | 3.852 | 29.569 | 31.154 | -0.002 | -0.792 | -0.792 | 0.000 |
| 50 | A | 52 | GLN | 0 | -0.081 | -0.035 | 4.195 | -4.092 | -3.734 | -0.001 | -0.103 | -0.254 | 0.000 |
| 51 | A | 53 | GLU | -1 | -0.870 | -0.933 | 4.168 | -43.665 | -43.398 | -0.001 | -0.020 | -0.246 | 0.000 |
| 4 | A | 6 | SER | 0 | 0.011 | 0.015 | 6.535 | 3.272 | 3.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 7 | ARG | 1 | 0.795 | 0.878 | 9.217 | 27.804 | 27.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 8 | LYS | 1 | 0.902 | 0.972 | 12.862 | 16.414 | 16.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | ILE | 0 | 0.002 | -0.001 | 16.161 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | ALA | 0 | 0.016 | 0.021 | 19.152 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | ILE | 0 | -0.018 | -0.002 | 22.410 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | LEU | 0 | 0.016 | 0.023 | 25.588 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | GLY | 0 | 0.055 | 0.009 | 28.930 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | TYR | 0 | 0.046 | 0.030 | 32.350 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | ARG | 1 | 0.997 | 0.994 | 34.827 | 7.700 | 7.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | SER | 0 | 0.009 | -0.011 | 36.623 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | VAL | 0 | -0.015 | 0.000 | 32.376 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | GLY | 0 | 0.028 | 0.023 | 32.375 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | LYS | 1 | 0.822 | 0.938 | 28.539 | 10.116 | 10.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 20 | SER | 0 | 0.065 | 0.020 | 27.526 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | SER | 0 | -0.014 | -0.004 | 27.570 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | LEU | 0 | 0.002 | -0.005 | 25.668 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | THR | 0 | -0.010 | -0.010 | 22.404 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | ILE | 0 | 0.004 | 0.015 | 22.888 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | GLN | 0 | -0.001 | 0.008 | 24.184 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | PHE | 0 | -0.007 | -0.014 | 15.947 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | VAL | 0 | -0.055 | -0.038 | 19.331 | -0.836 | -0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | GLU | -1 | -0.915 | -0.964 | 19.867 | -13.491 | -13.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | GLY | 0 | -0.055 | -0.009 | 22.667 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | GLN | 0 | 0.016 | 0.006 | 23.386 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | PHE | 0 | -0.010 | -0.020 | 27.079 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | VAL | 0 | -0.018 | -0.003 | 29.953 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | ASP | -1 | -0.964 | -0.975 | 31.587 | -8.473 | -8.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 34 | SER | 0 | -0.021 | -0.012 | 35.192 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 35 | TYR | 0 | 0.052 | 0.003 | 28.383 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | ASP | -1 | -0.837 | -0.926 | 31.881 | -9.839 | -9.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | PRO | 0 | -0.071 | -0.046 | 33.683 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | THR | 0 | -0.079 | -0.047 | 34.628 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | ILE | 0 | -0.016 | 0.018 | 29.805 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | GLU | -1 | -0.804 | -0.901 | 26.850 | -11.679 | -11.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | ASN | 0 | 0.009 | -0.001 | 24.644 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | THR | 0 | -0.046 | -0.030 | 18.972 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | PHE | 0 | 0.016 | 0.016 | 20.485 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | THR | 0 | 0.001 | 0.003 | 15.510 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 45 | LYS | 1 | 0.817 | 0.909 | 15.012 | 18.534 | 18.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | LEU | 0 | 0.005 | 0.028 | 8.470 | -1.467 | -1.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | ILE | 0 | 0.009 | -0.008 | 10.768 | 2.344 | 2.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | THR | 0 | -0.007 | 0.002 | 7.577 | -2.873 | -2.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | VAL | 0 | 0.004 | -0.005 | 9.305 | 3.272 | 3.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | ASN | 0 | -0.002 | -0.011 | 9.657 | -1.139 | -1.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | GLY | 0 | 0.020 | 0.020 | 7.273 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | TYR | 0 | -0.029 | -0.052 | 5.912 | -6.143 | -6.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | HIS | 0 | -0.054 | -0.034 | 6.084 | 1.678 | 1.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | LEU | 0 | 0.011 | -0.001 | 9.933 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | GLN | 0 | 0.013 | 0.006 | 13.585 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | LEU | 0 | 0.006 | -0.003 | 16.169 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | VAL | 0 | 0.015 | 0.003 | 19.487 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | ASP | -1 | -0.786 | -0.880 | 22.432 | -11.574 | -11.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | THR | 0 | -0.017 | -0.021 | 25.483 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | ALA | 0 | 0.051 | 0.028 | 28.144 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | GLY | 0 | -0.069 | -0.035 | 31.460 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | GLN | 0 | -0.012 | -0.006 | 30.528 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | ASP | -1 | -0.847 | -0.935 | 35.168 | -8.206 | -8.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | GLU | -1 | -0.779 | -0.895 | 38.034 | -7.954 | -7.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | TYR | 0 | -0.020 | -0.015 | 40.642 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | SER | 0 | -0.019 | -0.021 | 36.054 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | ILE | 0 | 0.001 | 0.004 | 35.933 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | PHE | 0 | 0.000 | -0.010 | 30.819 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | PRO | 0 | 0.067 | 0.042 | 29.689 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | GLN | 0 | 0.042 | 0.011 | 27.856 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | THR | 0 | -0.020 | -0.007 | 24.931 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | TYR | 0 | -0.048 | -0.027 | 24.302 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | SER | 0 | 0.006 | 0.008 | 25.040 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | ILE | 0 | -0.029 | 0.001 | 20.974 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | ASP | -1 | -0.879 | -0.955 | 17.204 | -16.822 | -16.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 78 | ILE | 0 | -0.072 | -0.022 | 17.616 | -1.131 | -1.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | ASN | 0 | 0.017 | -0.001 | 14.783 | -1.007 | -1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | GLY | 0 | 0.039 | 0.017 | 17.758 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 81 | TYR | 0 | -0.035 | -0.039 | 20.217 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 82 | ILE | 0 | 0.013 | 0.007 | 21.684 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | LEU | 0 | -0.022 | -0.009 | 25.255 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 84 | VAL | 0 | -0.002 | -0.002 | 28.969 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 85 | TYR | 0 | 0.028 | 0.008 | 30.653 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 86 | SER | 0 | -0.025 | -0.015 | 33.650 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | VAL | 0 | 0.033 | 0.012 | 35.509 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | THR | 0 | 0.017 | 0.008 | 38.064 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | SER | 0 | -0.033 | -0.021 | 40.019 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | ILE | 0 | 0.131 | 0.074 | 40.436 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | LYS | 1 | 0.812 | 0.912 | 42.022 | 7.646 | 7.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | SER | 0 | -0.028 | -0.036 | 37.216 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | PHE | 0 | 0.038 | 0.019 | 36.586 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | GLU | -1 | -0.796 | -0.891 | 38.593 | -7.902 | -7.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | VAL | 0 | -0.039 | -0.014 | 36.549 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | ILE | 0 | -0.013 | 0.003 | 31.693 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | LYS | 1 | 0.842 | 0.915 | 34.431 | 7.764 | 7.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | VAL | 0 | 0.000 | 0.004 | 36.347 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | ILE | 0 | -0.041 | -0.013 | 31.677 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | HIS | 1 | 0.946 | 0.976 | 30.314 | 10.045 | 10.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | GLY | 0 | -0.031 | -0.004 | 32.811 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | LYS | 1 | 0.897 | 0.948 | 34.420 | 8.470 | 8.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | LEU | 0 | -0.013 | -0.005 | 26.994 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | LEU | 0 | -0.023 | -0.014 | 29.312 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | ASP | -1 | -0.927 | -0.958 | 31.512 | -8.979 | -8.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | MET | 0 | -0.077 | -0.042 | 30.256 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | VAL | 0 | -0.035 | -0.006 | 26.197 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | GLY | 0 | 0.015 | 0.020 | 28.518 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | LYS | 1 | 0.888 | 0.917 | 29.747 | 9.622 | 9.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | VAL | 0 | 0.004 | 0.005 | 23.383 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | GLN | 0 | -0.030 | -0.009 | 24.130 | -0.695 | -0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | ILE | 0 | 0.036 | 0.029 | 22.924 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | PRO | 0 | 0.052 | 0.039 | 19.196 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | ILE | 0 | 0.007 | -0.004 | 22.356 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | MET | 0 | -0.024 | 0.007 | 23.461 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | LEU | 0 | -0.020 | 0.008 | 25.587 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | VAL | 0 | -0.007 | -0.021 | 26.512 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | GLY | 0 | 0.062 | 0.034 | 29.644 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | ASN | 0 | -0.003 | -0.011 | 30.988 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | LYS | 1 | 0.878 | 0.941 | 32.614 | 9.035 | 9.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | LYS | 1 | 0.880 | 0.932 | 31.261 | 10.101 | 10.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | ASP | -1 | -0.798 | -0.868 | 35.129 | -8.934 | -8.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | LEU | 0 | -0.031 | -0.003 | 36.750 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | HIS | 0 | 0.008 | -0.008 | 37.762 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | MET | 0 | -0.040 | -0.026 | 41.446 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 126 | GLU | -1 | -0.918 | -0.957 | 42.204 | -7.497 | -7.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 127 | ARG | 1 | 0.715 | 0.817 | 36.392 | 8.434 | 8.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 128 | VAL | 0 | -0.027 | -0.021 | 42.211 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 129 | ILE | 0 | -0.046 | 0.002 | 38.625 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 130 | SER | 0 | -0.018 | -0.043 | 39.991 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 131 | TYR | 0 | 0.023 | 0.012 | 31.513 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 132 | GLU | -1 | -0.852 | -0.919 | 36.122 | -8.425 | -8.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 133 | GLU | -1 | -0.856 | -0.914 | 38.192 | -7.830 | -7.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 134 | GLY | 0 | 0.015 | 0.004 | 35.137 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 135 | LYS | 1 | 0.858 | 0.932 | 32.573 | 9.420 | 9.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 136 | ALA | 0 | 0.062 | 0.028 | 34.315 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 137 | LEU | 0 | -0.045 | -0.002 | 34.692 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 138 | ALA | 0 | 0.011 | 0.003 | 30.472 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 139 | GLU | -1 | -0.876 | -0.946 | 31.721 | -9.538 | -9.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 140 | SER | 0 | -0.059 | -0.043 | 33.739 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 141 | TRP | 0 | -0.068 | -0.056 | 30.423 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 142 | ASN | 0 | -0.053 | -0.013 | 28.167 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 143 | ALA | 0 | 0.006 | 0.020 | 27.007 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 144 | ALA | 0 | -0.015 | -0.008 | 24.307 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 145 | PHE | 0 | -0.004 | -0.017 | 26.424 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 146 | LEU | 0 | -0.013 | -0.007 | 24.441 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 147 | GLU | -1 | -0.783 | -0.846 | 28.528 | -8.915 | -8.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 148 | SER | 0 | -0.004 | -0.026 | 27.993 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 149 | SER | 0 | -0.033 | -0.047 | 29.599 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 150 | ALA | 0 | 0.008 | 0.012 | 28.807 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 151 | LYS | 1 | 0.914 | 0.964 | 29.483 | 8.641 | 8.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 152 | GLU | -1 | -0.845 | -0.906 | 29.261 | -10.003 | -10.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 153 | ASN | 0 | 0.004 | 0.002 | 22.611 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 154 | GLN | 0 | -0.017 | -0.010 | 21.294 | -0.450 | -0.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 155 | THR | 0 | 0.013 | -0.005 | 23.518 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 156 | ALA | 0 | 0.036 | 0.015 | 23.874 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 157 | VAL | 0 | -0.013 | -0.008 | 18.320 | -0.724 | -0.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 158 | ASP | -1 | -0.880 | -0.939 | 19.520 | -14.771 | -14.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 159 | VAL | 0 | 0.004 | 0.001 | 21.263 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 160 | PHE | 0 | 0.013 | -0.007 | 18.280 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 161 | ARG | 1 | 0.923 | 0.967 | 15.222 | 17.004 | 17.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 162 | ARG | 1 | 0.872 | 0.938 | 17.247 | 13.218 | 13.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 163 | ILE | 0 | 0.013 | -0.002 | 18.741 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 164 | ILE | 0 | 0.008 | 0.016 | 12.880 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 165 | LEU | 0 | -0.043 | -0.029 | 15.073 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 166 | GLU | -1 | -0.826 | -0.896 | 17.195 | -13.646 | -13.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 167 | ALA | 0 | 0.002 | -0.020 | 16.181 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 168 | GLU | -1 | -0.747 | -0.835 | 11.016 | -28.348 | -28.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 169 | LYS | 1 | 0.810 | 0.914 | 15.272 | 14.313 | 14.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 170 | LEU | 0 | -0.082 | -0.048 | 18.690 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 171 | GLU | -2 | -1.856 | -1.899 | 12.021 | -43.495 | -43.495 | 0.000 | 0.000 | 0.000 | 0.000 |