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: VZ711
Calculation Name: 1XQ8-A-Other549
Preferred Name: Alpha-synuclein
Target Type: SINGLE PROTEIN
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1XQ8
Chain ID: A
ChEMBL ID: CHEMBL6152
UniProt ID: P37840
Base Structure: SolutionNMR
Registration Date: 2025-10-11
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 140 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -624518.62358 |
|---|---|
| FMO2-HF: Nuclear repulsion | 573393.564486 |
| FMO2-HF: Total energy | -51125.059094 |
| FMO2-MP2: Total energy | -51272.491297 |
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. |
| 68.204 | 69.623 | -0.003 | -0.328 | -1.089 | 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 | VAL | 0 | 0.053 | 0.022 | 3.531 | 1.804 | 2.904 | -0.001 | -0.304 | -0.796 | 0.000 |
| 5 | A | 5 | MET | 0 | 0.031 | 0.021 | 4.040 | 5.253 | 5.401 | -0.001 | -0.012 | -0.135 | 0.000 |
| 6 | A | 6 | LYS | 1 | 0.950 | 0.979 | 4.068 | 48.247 | 48.418 | -0.001 | -0.012 | -0.158 | 0.000 |
| 4 | A | 4 | PHE | 0 | 0.053 | 0.020 | 6.186 | 3.239 | 3.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLY | 0 | 0.028 | 0.019 | 7.241 | 3.679 | 3.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | LEU | 0 | 0.017 | 0.007 | 9.447 | 2.437 | 2.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | SER | 0 | -0.006 | -0.011 | 8.956 | 2.143 | 2.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | LYS | 1 | 0.964 | 0.985 | 10.831 | 22.196 | 22.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ALA | 0 | 0.008 | 0.006 | 13.056 | 1.641 | 1.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | LYS | 1 | 0.947 | 0.969 | 13.679 | 21.720 | 21.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLU | -1 | -0.926 | -0.959 | 14.960 | -18.188 | -18.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | GLY | 0 | 0.019 | 0.009 | 16.725 | 1.018 | 1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | VAL | 0 | -0.017 | -0.014 | 18.790 | 0.923 | 0.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | VAL | 0 | -0.002 | 0.004 | 19.102 | 0.756 | 0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ALA | 0 | 0.061 | 0.034 | 21.184 | 0.712 | 0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ALA | 0 | -0.017 | -0.008 | 23.051 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ALA | 0 | -0.005 | 0.010 | 24.318 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | GLU | -1 | -0.947 | -0.971 | 24.821 | -11.886 | -11.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | LYS | 1 | 0.985 | 0.989 | 27.396 | 10.865 | 10.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | THR | 0 | -0.033 | -0.032 | 28.481 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | LYS | 1 | 0.938 | 0.966 | 30.039 | 10.534 | 10.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | GLN | 0 | -0.030 | -0.013 | 31.771 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | GLY | 0 | 0.030 | 0.016 | 33.356 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | VAL | 0 | -0.011 | -0.020 | 34.254 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ALA | 0 | -0.013 | 0.009 | 36.338 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | GLU | -1 | -0.880 | -0.939 | 37.736 | -8.094 | -8.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ALA | 0 | -0.016 | -0.008 | 39.245 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | ALA | 0 | 0.008 | 0.020 | 40.616 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | GLY | 0 | 0.004 | -0.001 | 42.478 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | LYS | 1 | 0.956 | 0.969 | 43.852 | 7.180 | 7.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | THR | 0 | -0.040 | -0.040 | 44.093 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | LYS | 1 | 0.912 | 0.962 | 46.664 | 6.543 | 6.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | GLU | -1 | -0.873 | -0.922 | 48.770 | -6.113 | -6.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | GLY | 0 | -0.003 | 0.003 | 49.581 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | VAL | 0 | -0.022 | -0.011 | 51.043 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | LEU | 0 | -0.049 | -0.008 | 53.402 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | TYR | 0 | 0.018 | 0.005 | 55.397 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | VAL | 0 | 0.010 | 0.001 | 54.507 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | GLY | 0 | 0.029 | 0.011 | 57.677 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | SER | 0 | 0.015 | 0.015 | 57.708 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | LYS | 1 | 0.847 | 0.917 | 50.775 | 6.141 | 6.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | THR | 0 | 0.046 | 0.019 | 56.343 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | LYS | 1 | 0.948 | 0.951 | 56.825 | 5.439 | 5.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | GLU | -1 | -0.887 | -0.934 | 56.798 | -5.259 | -5.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | GLY | 0 | 0.057 | 0.028 | 56.778 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | VAL | 0 | -0.060 | -0.032 | 51.436 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | VAL | 0 | 0.000 | 0.002 | 52.483 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | HIS | 0 | 0.071 | 0.036 | 53.732 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | GLY | 0 | 0.008 | 0.016 | 51.376 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | VAL | 0 | -0.029 | -0.029 | 48.165 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ALA | 0 | 0.009 | 0.013 | 49.321 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | THR | 0 | 0.026 | -0.002 | 49.699 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | VAL | 0 | -0.051 | -0.027 | 44.376 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ALA | 0 | -0.003 | 0.015 | 45.983 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | GLU | -1 | -0.934 | -0.960 | 47.745 | -6.197 | -6.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | LYS | 1 | 1.008 | 0.994 | 44.511 | 6.729 | 6.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | THR | 0 | -0.042 | -0.032 | 41.896 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | LYS | 1 | 0.925 | 0.965 | 42.419 | 6.455 | 6.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | GLU | -1 | -0.874 | -0.915 | 43.305 | -7.097 | -7.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | GLN | 0 | -0.036 | -0.004 | 37.688 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | VAL | 0 | -0.005 | -0.019 | 38.431 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | THR | 0 | -0.023 | -0.023 | 39.112 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | ASN | 0 | -0.045 | -0.025 | 37.171 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | VAL | 0 | -0.019 | -0.015 | 33.157 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | GLY | 0 | 0.027 | 0.018 | 34.437 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | GLY | 0 | 0.021 | 0.009 | 35.738 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ALA | 0 | 0.020 | 0.016 | 30.772 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | VAL | 0 | 0.007 | 0.003 | 30.677 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | VAL | 0 | 0.030 | 0.030 | 31.305 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | THR | 0 | -0.039 | -0.016 | 29.609 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | GLY | 0 | 0.022 | 0.007 | 26.943 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | VAL | 0 | 0.005 | -0.009 | 27.052 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | THR | 0 | -0.030 | -0.022 | 29.000 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | ALA | 0 | 0.010 | 0.006 | 24.096 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | VAL | 0 | -0.020 | -0.015 | 24.156 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | ALA | 0 | 0.010 | 0.022 | 25.457 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | GLN | 0 | -0.005 | -0.006 | 25.450 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | LYS | 1 | 0.979 | 0.988 | 17.518 | 16.261 | 16.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | THR | 0 | -0.060 | -0.042 | 22.449 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | VAL | 0 | -0.029 | -0.017 | 25.123 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | GLU | -1 | -0.920 | -0.955 | 20.595 | -14.689 | -14.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | GLY | 0 | -0.014 | -0.002 | 21.239 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ALA | 0 | 0.014 | 0.002 | 22.293 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | GLY | 0 | 0.023 | 0.013 | 22.494 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | SER | 0 | -0.036 | -0.019 | 19.453 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ILE | 0 | 0.020 | 0.008 | 21.306 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | ALA | 0 | 0.003 | 0.012 | 24.887 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ALA | 0 | -0.009 | -0.004 | 21.428 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ALA | 0 | -0.040 | -0.018 | 23.226 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | THR | 0 | -0.041 | -0.020 | 24.393 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | GLY | 0 | -0.032 | -0.011 | 26.759 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | PHE | 0 | -0.010 | -0.008 | 25.829 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | VAL | 0 | -0.013 | -0.011 | 21.983 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | LYS | 1 | 0.983 | 0.993 | 25.354 | 9.632 | 9.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | LYS | 1 | 0.925 | 0.954 | 27.262 | 10.263 | 10.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | ASP | -1 | -0.911 | -0.946 | 29.536 | -8.650 | -8.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | GLN | 0 | -0.023 | -0.025 | 29.394 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | LEU | 0 | -0.018 | -0.003 | 33.868 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | GLY | 0 | 0.030 | 0.011 | 36.519 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | LYS | 1 | 0.816 | 0.910 | 39.281 | 7.413 | 7.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | ASN | 0 | 0.021 | 0.011 | 40.917 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | GLU | -1 | -0.891 | -0.927 | 44.550 | -6.953 | -6.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | GLU | -1 | -0.845 | -0.955 | 46.074 | -5.998 | -5.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | GLY | 0 | -0.084 | -0.013 | 49.697 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | ALA | 0 | -0.035 | -0.031 | 51.266 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | PRO | 0 | -0.043 | -0.006 | 53.020 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | GLN | 0 | 0.004 | -0.003 | 55.911 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLU | -1 | -0.884 | -0.934 | 59.474 | -4.994 | -4.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | GLY | 0 | -0.033 | -0.027 | 62.551 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | ILE | 0 | -0.065 | -0.040 | 63.363 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | LEU | 0 | -0.023 | -0.005 | 65.383 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | GLU | -1 | -0.964 | -0.994 | 64.740 | -4.811 | -4.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ASP | -1 | -0.953 | -0.981 | 64.398 | -4.933 | -4.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | MET | 0 | -0.031 | -0.006 | 65.893 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | PRO | 0 | -0.051 | -0.029 | 68.705 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | VAL | 0 | -0.008 | 0.019 | 70.130 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ASP | -1 | -0.872 | -0.918 | 72.987 | -4.196 | -4.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | PRO | 0 | -0.094 | -0.070 | 73.485 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ASP | -1 | -0.945 | -0.968 | 75.279 | -4.041 | -4.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ASN | 0 | -0.062 | -0.052 | 78.695 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | GLU | -1 | -0.993 | -0.978 | 73.810 | -4.300 | -4.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ALA | 0 | 0.054 | 0.012 | 76.277 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | TYR | 0 | -0.093 | -0.063 | 78.956 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | GLU | -1 | -0.881 | -0.933 | 82.824 | -3.653 | -3.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | MET | 0 | 0.000 | 0.021 | 79.558 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | PRO | 0 | -0.042 | -0.034 | 77.507 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | SER | 0 | -0.008 | -0.007 | 79.901 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | GLU | -1 | -0.991 | -0.987 | 82.530 | -3.736 | -3.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | GLU | -1 | -0.979 | -0.998 | 84.355 | -3.614 | -3.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | GLY | 0 | 0.033 | 0.022 | 87.423 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | TYR | 0 | -0.088 | -0.041 | 87.599 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | GLN | 0 | -0.067 | -0.046 | 88.881 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | ASP | -1 | -0.905 | -0.938 | 89.045 | -3.651 | -3.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | TYR | 0 | -0.007 | 0.008 | 90.918 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | GLU | -1 | -0.975 | -0.992 | 94.616 | -3.317 | -3.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | PRO | 0 | -0.104 | -0.048 | 97.384 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | GLU | -1 | -0.957 | -0.998 | 98.594 | -3.160 | -3.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | ALA | -1 | -0.967 | -0.965 | 97.608 | -3.305 | -3.305 | 0.000 | 0.000 | 0.000 | 0.000 |