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: 9LK52
Calculation Name: 1MVQ-A-Xray547
Preferred Name:
Target Type:
Ligand Name: methyl alpha-d-mannopyranoside | calcium ion | manganese (ii) ion
Ligand 3-letter code: MMA | CA | MN
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1MVQ
Chain ID: A
UniProt ID: P83721
Base Structure: X-ray
Registration Date: 2025-10-03
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 | 236 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2844347.004305 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2756905.087931 |
| FMO2-HF: Total energy | -87441.916374 |
| FMO2-MP2: Total energy | -87703.763026 |
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:ALA)
Summations of interaction energy for
fragment #1(A:1:ALA)
| 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. |
| -34.803 | -33.612 | 0.003 | -0.513 | -0.683 | 0 |
Interaction energy analysis for fragmet #1(A:1:ALA)
| 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 | THR | 0 | -0.095 | -0.041 | 3.829 | 1.156 | 2.136 | -0.008 | -0.458 | -0.515 | 0.000 |
| 233 | A | 233 | PRO | 0 | -0.009 | -0.009 | 3.414 | 1.615 | 1.826 | 0.011 | -0.055 | -0.168 | 0.000 |
| 4 | A | 4 | ILE | 0 | 0.014 | 0.017 | 6.253 | 4.011 | 4.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | VAL | 0 | -0.015 | -0.014 | 8.756 | 1.013 | 1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | ALA | 0 | 0.000 | -0.007 | 12.447 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | VAL | 0 | -0.019 | -0.001 | 14.363 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | GLU | -1 | -0.846 | -0.902 | 16.356 | -16.719 | -16.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | LEU | 0 | -0.025 | -0.028 | 18.216 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ASP | -1 | -0.855 | -0.921 | 18.961 | -14.618 | -14.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | THR | 0 | -0.050 | -0.075 | 21.019 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | TYR | 0 | 0.012 | -0.002 | 21.567 | 0.859 | 0.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | PRO | 0 | -0.026 | -0.008 | 21.558 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | ASN | 0 | 0.022 | 0.013 | 18.631 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | THR | 0 | -0.001 | -0.013 | 19.647 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | ASP | -1 | -0.845 | -0.885 | 18.516 | -15.366 | -15.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ILE | 0 | -0.034 | -0.035 | 14.485 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | GLY | 0 | -0.019 | -0.014 | 16.627 | -0.689 | -0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ASP | -1 | -0.798 | -0.866 | 19.040 | -14.505 | -14.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | PRO | 0 | -0.017 | 0.000 | 21.045 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | SER | 0 | 0.001 | -0.010 | 24.686 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | TYR | 0 | -0.078 | -0.051 | 26.246 | 0.632 | 0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | GLN | 0 | 0.034 | 0.014 | 25.180 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | HIS | 1 | 0.847 | 0.923 | 19.090 | 14.647 | 14.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ILE | 0 | 0.000 | 0.018 | 22.062 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLY | 0 | 0.047 | 0.007 | 19.482 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ILE | 0 | -0.052 | -0.006 | 17.197 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | ASN | 0 | 0.023 | 0.010 | 12.542 | 0.711 | 0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ILE | 0 | -0.012 | -0.018 | 12.372 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | LYS | 1 | 0.907 | 0.937 | 6.947 | 37.919 | 37.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | SER | 0 | -0.052 | -0.050 | 7.471 | -2.325 | -2.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ILE | 0 | 0.042 | 0.025 | 9.716 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ARG | 1 | 0.828 | 0.937 | 11.888 | 20.395 | 20.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | SER | 0 | -0.005 | -0.025 | 14.649 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | LYS | 1 | 0.793 | 0.910 | 12.905 | 21.007 | 21.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ALA | 0 | 0.001 | 0.003 | 18.080 | 0.803 | 0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | THR | 0 | -0.004 | -0.007 | 20.269 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | THR | 0 | -0.047 | -0.034 | 22.702 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ARG | 1 | 0.813 | 0.884 | 25.521 | 9.287 | 9.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | TRP | 0 | -0.017 | -0.028 | 24.161 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ASP | -1 | -0.814 | -0.871 | 27.924 | -9.630 | -9.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | VAL | 0 | 0.012 | 0.014 | 26.564 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | GLN | 0 | -0.015 | -0.012 | 29.694 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ASN | 0 | 0.032 | 0.016 | 31.355 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLY | 0 | 0.001 | -0.007 | 31.855 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | LYS | 1 | 0.800 | 0.896 | 32.706 | 8.825 | 8.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | VAL | 0 | 0.021 | 0.007 | 31.636 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLY | 0 | 0.030 | 0.017 | 29.659 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | THR | 0 | -0.033 | -0.030 | 29.162 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ALA | 0 | 0.004 | 0.015 | 24.576 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | HIS | 0 | -0.029 | -0.033 | 26.561 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ILE | 0 | 0.001 | -0.004 | 20.325 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | SER | 0 | 0.019 | 0.020 | 24.147 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | TYR | 0 | 0.009 | -0.016 | 21.121 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ASN | 0 | 0.055 | 0.014 | 23.603 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | SER | 0 | 0.067 | 0.036 | 23.294 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | VAL | 0 | -0.039 | -0.008 | 24.484 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ALA | 0 | 0.004 | -0.011 | 27.799 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | LYS | 1 | 0.779 | 0.884 | 22.898 | 13.523 | 13.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ARG | 1 | 0.865 | 0.897 | 23.150 | 10.922 | 10.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | LEU | 0 | -0.065 | -0.011 | 17.944 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | SER | 0 | -0.026 | -0.021 | 22.100 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ALA | 0 | 0.047 | 0.013 | 22.627 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | VAL | 0 | -0.019 | -0.006 | 24.753 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | VAL | 0 | 0.026 | 0.022 | 24.469 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | SER | 0 | -0.037 | -0.023 | 27.744 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | TYR | 0 | 0.056 | 0.030 | 29.710 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | PRO | 0 | -0.003 | -0.009 | 33.719 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | GLY | 0 | 0.001 | 0.001 | 37.336 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | GLY | 0 | -0.014 | -0.001 | 37.951 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | SER | 0 | -0.029 | 0.002 | 34.382 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | SER | 0 | -0.004 | -0.020 | 31.856 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ALA | 0 | 0.036 | 0.036 | 28.343 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | THR | 0 | 0.002 | -0.003 | 27.847 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | VAL | 0 | 0.052 | 0.042 | 22.402 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | SER | 0 | -0.034 | -0.047 | 23.819 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | TYR | 0 | 0.017 | 0.011 | 17.466 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | ASP | -1 | -0.768 | -0.829 | 21.935 | -12.233 | -12.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | VAL | 0 | -0.002 | -0.006 | 16.518 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ASP | -1 | -0.761 | -0.859 | 19.481 | -15.009 | -15.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | LEU | 0 | 0.025 | 0.005 | 15.571 | -1.020 | -1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ASN | 0 | 0.000 | -0.006 | 15.927 | -1.354 | -1.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ASN | 0 | -0.092 | -0.045 | 15.643 | -0.733 | -0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ILE | 0 | -0.067 | -0.021 | 11.796 | -1.064 | -1.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | LEU | 0 | 0.012 | 0.004 | 11.056 | -2.958 | -2.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | PRO | 0 | -0.005 | -0.002 | 9.785 | 1.079 | 1.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | GLU | -1 | -0.816 | -0.902 | 12.296 | -16.066 | -16.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | TRP | 0 | -0.004 | -0.016 | 14.138 | 1.561 | 1.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | VAL | 0 | -0.006 | 0.003 | 12.658 | -2.035 | -2.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ARG | 1 | 0.822 | 0.897 | 13.097 | 21.586 | 21.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | VAL | 0 | 0.012 | 0.011 | 14.014 | -1.177 | -1.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | GLY | 0 | 0.040 | -0.001 | 15.976 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | LEU | 0 | -0.036 | 0.008 | 16.793 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | SER | 0 | -0.025 | -0.044 | 13.478 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | ALA | 0 | 0.010 | -0.001 | 15.699 | 0.722 | 0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | SER | 0 | -0.010 | -0.031 | 15.910 | -0.536 | -0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | THR | 0 | -0.027 | 0.000 | 17.992 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | GLY | 0 | 0.075 | 0.033 | 19.363 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | LEU | 0 | 0.010 | 0.012 | 21.128 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | TYR | 0 | -0.005 | 0.006 | 24.364 | 0.479 | 0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | LYS | 1 | 0.892 | 0.917 | 23.924 | 9.615 | 9.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | GLU | -1 | -0.779 | -0.872 | 23.470 | -11.829 | -11.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | THR | 0 | -0.028 | -0.018 | 25.146 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ASN | 0 | 0.005 | -0.003 | 21.700 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | THR | 0 | -0.035 | -0.034 | 23.468 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ILE | 0 | -0.014 | -0.011 | 22.382 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | LEU | 0 | -0.032 | -0.019 | 25.958 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | SER | 0 | -0.035 | -0.025 | 28.402 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | TRP | 0 | 0.006 | -0.016 | 19.457 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | SER | 0 | -0.012 | 0.005 | 26.073 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | PHE | 0 | 0.025 | 0.007 | 20.772 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | THR | 0 | 0.004 | 0.002 | 24.910 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | SER | 0 | 0.011 | 0.016 | 22.185 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | LYS | 1 | 0.873 | 0.923 | 24.638 | 10.922 | 10.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | LEU | 0 | 0.046 | 0.036 | 23.092 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | LYS | 1 | 0.889 | 0.930 | 26.478 | 10.491 | 10.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | SER | 0 | 0.074 | 0.024 | 29.382 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | ASN | 0 | -0.011 | -0.004 | 32.002 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | SER | 0 | 0.014 | 0.000 | 35.381 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | THR | 0 | -0.006 | 0.000 | 35.685 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ALA | 0 | -0.023 | -0.005 | 35.593 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ASP | -1 | -0.832 | -0.906 | 29.933 | -10.477 | -10.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | ALA | 0 | -0.022 | -0.008 | 28.895 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | GLN | 0 | 0.035 | 0.018 | 23.142 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | SER | 0 | -0.040 | -0.022 | 26.889 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | LEU | 0 | 0.001 | 0.007 | 22.545 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | HIS | 0 | -0.006 | -0.013 | 26.419 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | PHE | 0 | -0.003 | 0.013 | 21.582 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | THR | 0 | 0.007 | -0.024 | 27.515 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | PHE | 0 | -0.036 | 0.008 | 24.296 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | ASN | 0 | 0.013 | -0.021 | 29.139 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | GLN | 0 | 0.020 | 0.026 | 31.542 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | PHE | 0 | -0.024 | -0.016 | 25.042 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | SER | 0 | 0.005 | 0.001 | 28.871 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | GLN | 0 | 0.029 | 0.001 | 28.960 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | SER | 0 | -0.007 | -0.007 | 27.553 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | PRO | 0 | -0.003 | 0.013 | 24.180 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | LYS | 1 | 0.869 | 0.927 | 24.623 | 11.001 | 11.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | ASP | -1 | -0.854 | -0.932 | 23.591 | -12.457 | -12.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | LEU | 0 | -0.023 | -0.010 | 20.872 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | ILE | 0 | -0.037 | -0.015 | 15.321 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | LEU | 0 | 0.005 | 0.005 | 17.338 | -0.652 | -0.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | GLN | 0 | -0.003 | -0.017 | 11.745 | -1.111 | -1.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | GLY | 0 | 0.049 | 0.020 | 16.158 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | ASP | -1 | -0.801 | -0.889 | 16.985 | -13.971 | -13.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | ALA | 0 | -0.045 | 0.002 | 19.110 | 0.701 | 0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | SER | 0 | -0.047 | -0.022 | 20.839 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | THR | 0 | -0.034 | -0.045 | 24.372 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | ASP | -1 | -0.761 | -0.866 | 27.464 | -9.904 | -9.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | SER | 0 | -0.009 | 0.001 | 30.819 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | ASP | -1 | -0.961 | -0.967 | 33.820 | -8.505 | -8.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | GLY | 0 | -0.031 | 0.001 | 32.275 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | ASN | 0 | -0.022 | -0.023 | 29.187 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | LEU | 0 | -0.022 | -0.011 | 21.838 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | GLN | 0 | -0.007 | 0.010 | 24.918 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | LEU | 0 | 0.021 | 0.002 | 18.931 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | THR | 0 | -0.004 | 0.000 | 19.603 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | ARG | 1 | 0.856 | 0.919 | 21.240 | 13.709 | 13.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | VAL | 0 | 0.015 | 0.009 | 24.398 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | SER | 0 | -0.027 | -0.025 | 27.984 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | ASN | 0 | -0.006 | -0.002 | 31.124 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | GLY | 0 | 0.035 | 0.029 | 33.211 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | SER | 0 | -0.057 | -0.021 | 32.005 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | PRO | 0 | 0.044 | 0.023 | 26.797 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | GLN | 0 | -0.033 | -0.017 | 25.499 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | SER | 0 | 0.006 | 0.006 | 24.353 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | ASP | -1 | -0.924 | -0.968 | 20.358 | -13.284 | -13.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | SER | 0 | -0.096 | -0.047 | 19.844 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | VAL | 0 | 0.040 | 0.007 | 13.452 | -0.408 | -0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | GLY | 0 | 0.010 | 0.018 | 16.280 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | ARG | 1 | 0.772 | 0.882 | 8.638 | 27.265 | 27.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | ALA | 0 | 0.005 | 0.009 | 16.252 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | LEU | 0 | -0.005 | 0.006 | 12.046 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | TYR | 0 | 0.013 | 0.008 | 16.803 | 0.828 | 0.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | TYR | 0 | 0.018 | 0.012 | 17.968 | -0.963 | -0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | ALA | 0 | -0.014 | -0.005 | 18.992 | -0.618 | -0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | PRO | 0 | -0.016 | -0.008 | 16.602 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | VAL | 0 | -0.004 | -0.002 | 17.511 | 1.153 | 1.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | HIS | 1 | 0.792 | 0.889 | 17.627 | 14.111 | 14.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | ILE | 0 | -0.021 | -0.010 | 15.925 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | TRP | 0 | -0.007 | -0.001 | 14.876 | 1.270 | 1.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | ASP | -1 | -0.803 | -0.895 | 20.111 | -13.690 | -13.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | LYS | 1 | 0.879 | 0.941 | 17.721 | 17.189 | 17.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | SER | 0 | -0.061 | -0.038 | 23.539 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | ALA | 0 | -0.044 | -0.012 | 24.776 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | VAL | 0 | -0.006 | -0.002 | 26.791 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | VAL | 0 | -0.038 | -0.029 | 27.029 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | ALA | 0 | 0.023 | 0.029 | 22.880 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | SER | 0 | -0.032 | -0.029 | 24.608 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | PHE | 0 | -0.025 | -0.012 | 18.904 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | ASP | -1 | -0.879 | -0.938 | 23.877 | -11.641 | -11.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | ALA | 0 | -0.006 | -0.008 | 22.255 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | THR | 0 | -0.032 | -0.010 | 24.332 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | PHE | 0 | 0.041 | 0.026 | 21.816 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | THR | 0 | 0.018 | 0.038 | 26.212 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | PHE | 0 | 0.031 | 0.013 | 25.556 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | LEU | 0 | -0.018 | -0.008 | 27.548 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | ILE | 0 | 0.061 | 0.050 | 24.457 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | LYS | 1 | 0.909 | 0.954 | 28.031 | 9.424 | 9.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | SER | 0 | 0.047 | 0.007 | 29.239 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | PRO | 0 | -0.068 | -0.022 | 31.123 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | ASP | -1 | -0.811 | -0.872 | 30.254 | -9.448 | -9.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | ARG | 1 | 0.914 | 0.935 | 32.350 | 8.396 | 8.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | GLU | -1 | -0.952 | -0.963 | 28.286 | -10.028 | -10.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | ILE | 0 | -0.064 | -0.030 | 26.680 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | ALA | 0 | 0.047 | 0.031 | 21.976 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | ASP | -1 | -0.881 | -0.966 | 18.405 | -14.541 | -14.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | GLY | 0 | 0.064 | 0.038 | 20.032 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | ILE | 0 | -0.061 | -0.031 | 18.789 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | ALA | 0 | 0.031 | 0.010 | 15.043 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | PHE | 0 | -0.013 | 0.005 | 16.938 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | PHE | 0 | -0.028 | -0.027 | 10.882 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | ILE | 0 | 0.021 | 0.009 | 13.210 | 0.882 | 0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | ALA | 0 | 0.026 | 0.020 | 8.805 | -1.773 | -1.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | ASN | 0 | -0.006 | -0.028 | 5.556 | 1.817 | 1.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | THR | 0 | 0.019 | 0.001 | 9.348 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | ASP | -1 | -0.906 | -0.941 | 7.237 | -37.182 | -37.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | SER | 0 | -0.047 | -0.020 | 7.091 | 0.805 | 0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | SER | 0 | -0.016 | -0.015 | 7.262 | 4.349 | 4.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | ILE | 0 | 0.011 | 0.015 | 7.967 | -2.294 | -2.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | PRO | 0 | -0.021 | 0.008 | 5.250 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | HIS | 0 | 0.043 | 0.021 | 7.248 | 3.115 | 3.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | GLY | 0 | 0.018 | 0.000 | 8.537 | -1.793 | -1.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | SER | 0 | -0.045 | -0.030 | 8.496 | 1.642 | 1.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | GLY | 0 | 0.020 | 0.008 | 10.450 | 0.702 | 0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | GLY | 0 | 0.073 | 0.035 | 14.309 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | ARG | 1 | 0.880 | 0.936 | 14.744 | 16.002 | 16.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | LEU | 0 | -0.047 | 0.004 | 9.716 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | LEU | 0 | 0.016 | 0.007 | 11.059 | -2.114 | -2.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | GLY | 0 | 0.065 | 0.049 | 11.462 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | LEU | 0 | -0.096 | -0.047 | 8.763 | -1.723 | -1.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | PHE | 0 | 0.009 | -0.004 | 5.803 | -4.743 | -4.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | ASP | -1 | -0.903 | -0.948 | 6.510 | -30.577 | -30.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | ALA | 0 | 0.026 | 0.001 | 8.706 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | ASN | -1 | -0.857 | -0.885 | 8.408 | -20.492 | -20.492 | 0.000 | 0.000 | 0.000 | 0.000 |