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: 64K7Z
Calculation Name: 3RDK-A-Xray547
Preferred Name:
Target Type:
Ligand Name: 4-o-methyl-alpha-d-glucopyranuronic acid | beta-d-xylopyranose | alpha-d-xylopyranose | glycerol | magnesium ion | chloride ion
Ligand 3-letter code: GCV | XYP | XYS | GOL | MG | CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3RDK
Chain ID: A
UniProt ID: C6CRV0
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 | 333 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5377339.092228 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5245542.560385 |
| FMO2-HF: Total energy | -131796.531843 |
| FMO2-MP2: Total energy | -132182.19709 |
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:5:ALA)
Summations of interaction energy for
fragment #1(A:5: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. |
| -172.882 | -167.242 | 3.489 | -3.869 | -5.257 | -0.038 |
Interaction energy analysis for fragmet #1(A:5: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 | 7 | LEU | 0 | 0.013 | 0.006 | 3.266 | -2.739 | -1.132 | 0.089 | -0.735 | -0.961 | -0.003 |
| 4 | A | 8 | LYS | 1 | 0.921 | 0.965 | 5.390 | 29.816 | 29.938 | -0.001 | -0.004 | -0.116 | 0.000 |
| 5 | A | 9 | ASP | -1 | -0.935 | -0.977 | 3.464 | -38.024 | -37.803 | 0.005 | -0.054 | -0.172 | 0.000 |
| 6 | A | 10 | VAL | 0 | -0.076 | -0.036 | 2.840 | 1.097 | 1.607 | 0.401 | -0.248 | -0.663 | -0.003 |
| 7 | A | 11 | TYR | 0 | 0.004 | -0.017 | 5.295 | 4.995 | 5.031 | -0.001 | -0.001 | -0.034 | 0.000 |
| 33 | A | 37 | HIS | 0 | 0.029 | 0.006 | 4.495 | -5.293 | -5.137 | -0.001 | -0.027 | -0.127 | 0.000 |
| 328 | A | 332 | TYR | 0 | -0.001 | -0.002 | 2.185 | -12.873 | -11.050 | 2.822 | -2.340 | -2.305 | -0.027 |
| 332 | A | 336 | ILE | 0 | -0.135 | -0.064 | 2.838 | -5.647 | -4.482 | 0.175 | -0.460 | -0.879 | -0.005 |
| 8 | A | 12 | LYS | 1 | 0.929 | 0.984 | 7.791 | 31.408 | 31.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 13 | ASN | 0 | -0.070 | -0.041 | 10.256 | 1.537 | 1.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 14 | ASP | -1 | -0.856 | -0.906 | 11.160 | -22.203 | -22.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 15 | PHE | 0 | 0.033 | -0.002 | 11.386 | 1.199 | 1.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 16 | LEU | 0 | -0.054 | -0.014 | 12.426 | -1.453 | -1.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 17 | ILE | 0 | 0.050 | 0.027 | 8.735 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 18 | GLY | 0 | 0.027 | -0.008 | 12.016 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 19 | ASN | 0 | -0.042 | -0.026 | 13.568 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 20 | ALA | 0 | -0.006 | -0.007 | 16.327 | 1.021 | 1.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 21 | ILE | 0 | -0.022 | -0.002 | 18.771 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 22 | SER | 0 | -0.050 | -0.052 | 21.292 | 1.053 | 1.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 23 | ALA | 0 | 0.026 | -0.008 | 23.298 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 24 | GLU | -1 | -0.858 | -0.932 | 22.275 | -12.931 | -12.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 25 | ASP | -1 | -0.801 | -0.885 | 18.514 | -16.859 | -16.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 26 | LEU | 0 | -0.026 | -0.010 | 18.531 | -0.875 | -0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 27 | GLU | -1 | -0.913 | -0.960 | 20.602 | -12.742 | -12.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 28 | GLY | 0 | 0.030 | 0.009 | 19.180 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 29 | THR | 0 | 0.008 | -0.020 | 13.830 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 30 | ARG | 1 | 0.787 | 0.888 | 14.171 | 15.629 | 15.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 31 | LEU | 0 | 0.013 | 0.025 | 14.849 | -1.295 | -1.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 32 | GLU | -1 | -0.844 | -0.928 | 12.975 | -21.319 | -21.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 33 | LEU | 0 | -0.033 | -0.009 | 8.798 | -2.593 | -2.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 34 | LEU | 0 | -0.028 | -0.016 | 10.503 | -2.546 | -2.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 35 | LYS | 1 | 0.878 | 0.917 | 12.072 | 17.979 | 17.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 36 | MET | 0 | -0.070 | -0.017 | 6.487 | -3.062 | -3.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 38 | HIS | 0 | -0.013 | 0.001 | 8.340 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 39 | ASP | -1 | -0.820 | -0.912 | 11.420 | -24.475 | -24.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 40 | VAL | 0 | -0.081 | -0.040 | 13.486 | 1.777 | 1.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 41 | VAL | 0 | 0.022 | 0.019 | 16.187 | -0.937 | -0.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 42 | THR | 0 | 0.007 | 0.002 | 18.822 | 1.024 | 1.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 43 | ALA | 0 | 0.039 | 0.017 | 21.950 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 44 | GLY | 0 | 0.020 | 0.019 | 24.127 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 45 | ASN | 0 | -0.011 | -0.033 | 24.904 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 46 | ALA | 0 | 0.012 | 0.005 | 28.042 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 47 | MET | 0 | 0.002 | 0.000 | 27.699 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 48 | LYS | 1 | 0.853 | 0.951 | 28.478 | 11.198 | 11.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 49 | PRO | 0 | 0.011 | -0.005 | 32.530 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 50 | ASP | -1 | -0.861 | -0.933 | 34.542 | -9.262 | -9.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 51 | ALA | 0 | -0.021 | -0.009 | 33.157 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 52 | LEU | 0 | -0.024 | 0.011 | 32.613 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 53 | GLN | 0 | 0.022 | 0.005 | 36.538 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 54 | PRO | 0 | 0.047 | 0.035 | 39.236 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 55 | THR | 0 | -0.026 | -0.035 | 41.455 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 56 | LYS | 1 | 0.904 | 0.954 | 44.720 | 6.447 | 6.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 57 | GLY | 0 | 0.011 | 0.008 | 45.459 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 58 | ASN | 0 | -0.085 | -0.035 | 43.774 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 59 | PHE | 0 | 0.016 | -0.004 | 39.260 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 60 | THR | 0 | -0.055 | -0.035 | 37.252 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 61 | PHE | 0 | 0.033 | 0.005 | 34.814 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 62 | THR | 0 | 0.013 | 0.007 | 33.787 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 63 | ALA | 0 | 0.025 | 0.009 | 31.738 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 64 | ALA | 0 | 0.020 | 0.015 | 29.513 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 65 | ASP | -1 | -0.822 | -0.893 | 29.031 | -10.057 | -10.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 66 | ALA | 0 | 0.000 | -0.003 | 29.331 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 67 | MET | 0 | -0.024 | 0.000 | 24.286 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 68 | ILE | 0 | -0.026 | -0.018 | 24.714 | -0.588 | -0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 69 | ASP | -1 | -0.781 | -0.870 | 24.814 | -11.330 | -11.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 70 | LYS | 1 | 0.822 | 0.915 | 21.565 | 14.199 | 14.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 71 | VAL | 0 | -0.012 | -0.016 | 19.917 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 72 | LEU | 0 | -0.027 | -0.011 | 20.332 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 73 | ALA | 0 | -0.045 | -0.020 | 21.758 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 74 | GLU | -1 | -0.814 | -0.887 | 18.033 | -16.382 | -16.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 75 | GLY | 0 | -0.021 | -0.002 | 17.136 | -1.208 | -1.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 76 | MET | 0 | -0.071 | -0.014 | 15.125 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 77 | LYS | 1 | 0.953 | 0.966 | 16.761 | 17.594 | 17.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 78 | MET | 0 | 0.042 | 0.033 | 19.572 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 79 | HIS | 1 | 0.803 | 0.880 | 21.874 | 13.386 | 13.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 80 | GLY | 0 | 0.042 | 0.011 | 23.415 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 81 | HIS | 1 | 0.813 | 0.886 | 25.813 | 12.181 | 12.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 82 | VAL | 0 | 0.044 | -0.005 | 27.841 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 83 | LEU | 0 | -0.056 | 0.000 | 30.744 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 84 | VAL | 0 | 0.014 | 0.007 | 34.126 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 85 | TRP | 0 | -0.039 | -0.031 | 30.774 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 86 | HIS | 0 | -0.045 | -0.035 | 34.345 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 87 | GLN | 0 | 0.020 | 0.015 | 32.886 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 88 | GLN | 0 | -0.002 | -0.011 | 31.539 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 89 | SER | 0 | 0.018 | 0.012 | 35.836 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 90 | PRO | 0 | -0.019 | 0.010 | 38.574 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 91 | ALA | 0 | 0.057 | 0.011 | 41.772 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 92 | TRP | 0 | -0.004 | 0.015 | 43.034 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 93 | LEU | 0 | -0.001 | 0.013 | 40.571 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 94 | ASN | 0 | 0.012 | -0.012 | 42.521 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 95 | THR | 0 | -0.066 | -0.031 | 46.604 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 96 | LYS | 1 | 0.932 | 0.960 | 49.103 | 5.934 | 5.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 97 | LYS | 1 | 0.855 | 0.937 | 51.376 | 6.170 | 6.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 98 | ASP | -1 | -0.811 | -0.897 | 54.912 | -5.573 | -5.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 99 | ASP | -1 | -0.876 | -0.944 | 58.228 | -5.241 | -5.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 100 | ASN | 0 | -0.147 | -0.077 | 59.539 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 101 | ASN | 0 | -0.012 | -0.010 | 55.598 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 102 | ASN | 0 | 0.050 | 0.033 | 54.862 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 103 | THR | 0 | -0.039 | -0.037 | 48.663 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 104 | VAL | 0 | -0.008 | 0.006 | 52.144 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 105 | PRO | 0 | 0.054 | 0.022 | 49.900 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 106 | LEU | 0 | -0.041 | -0.003 | 48.712 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 107 | GLY | 0 | 0.020 | 0.009 | 51.758 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 108 | ARG | 1 | 0.828 | 0.863 | 48.233 | 6.472 | 6.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 109 | ASP | -1 | -0.885 | -0.953 | 49.816 | -6.151 | -6.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 110 | GLU | -1 | -0.909 | -0.953 | 50.632 | -6.284 | -6.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 111 | ALA | 0 | 0.011 | 0.008 | 46.852 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 112 | LEU | 0 | -0.019 | -0.016 | 45.329 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 113 | ASP | -1 | -0.881 | -0.942 | 45.972 | -6.791 | -6.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 114 | ASN | 0 | 0.000 | -0.003 | 45.282 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 115 | LEU | 0 | -0.040 | -0.016 | 40.074 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 116 | ARG | 1 | 0.813 | 0.866 | 41.336 | 6.925 | 6.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 117 | THR | 0 | 0.031 | 0.016 | 42.020 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 118 | HIS | 0 | -0.003 | 0.022 | 36.449 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 119 | ILE | 0 | -0.020 | -0.005 | 36.899 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 120 | GLN | 0 | -0.050 | -0.039 | 37.328 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 121 | THR | 0 | -0.046 | -0.021 | 38.944 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 122 | VAL | 0 | -0.021 | -0.010 | 33.875 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 123 | MET | 0 | -0.051 | -0.017 | 32.858 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 124 | LYS | 1 | 0.852 | 0.913 | 34.529 | 7.461 | 7.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 125 | HIS | 1 | 0.774 | 0.892 | 33.945 | 9.176 | 9.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 126 | PHE | 0 | 0.011 | -0.005 | 30.471 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 127 | GLY | 0 | 0.049 | 0.034 | 31.194 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 128 | ASN | 0 | -0.091 | -0.059 | 27.122 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 129 | LYS | 1 | 0.858 | 0.914 | 26.842 | 10.181 | 10.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 130 | VAL | 0 | -0.030 | -0.005 | 24.988 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 131 | ILE | 0 | 0.041 | 0.016 | 20.152 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 132 | SER | 0 | 0.016 | 0.010 | 23.309 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 133 | TRP | 0 | 0.021 | 0.021 | 26.094 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 134 | ASP | -1 | -0.786 | -0.856 | 26.329 | -12.203 | -12.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 135 | VAL | 0 | -0.012 | -0.010 | 28.965 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 136 | VAL | 0 | -0.003 | -0.016 | 32.423 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 137 | ASN | 0 | 0.026 | 0.013 | 29.363 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 138 | GLU | -1 | -0.770 | -0.866 | 30.174 | -10.055 | -10.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 139 | ALA | 0 | 0.004 | 0.014 | 33.205 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 140 | MET | 0 | -0.017 | 0.018 | 34.786 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 141 | ASN | 0 | -0.006 | -0.006 | 35.970 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 142 | ASP | -1 | -0.749 | -0.851 | 33.487 | -9.763 | -9.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 143 | ASN | 0 | -0.023 | 0.001 | 35.517 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 144 | PRO | 0 | -0.001 | 0.017 | 36.989 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 145 | SER | 0 | 0.035 | -0.003 | 40.132 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 146 | ASN | 0 | 0.009 | -0.003 | 43.077 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 147 | PRO | 0 | 0.019 | 0.021 | 38.876 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 148 | ALA | 0 | 0.002 | 0.005 | 40.512 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 149 | ASP | -1 | -0.863 | -0.925 | 42.990 | -6.889 | -6.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 150 | TYR | 0 | -0.002 | -0.035 | 39.542 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 151 | LYS | 1 | 0.887 | 0.955 | 41.451 | 6.915 | 6.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 152 | ALA | 0 | -0.001 | -0.001 | 44.029 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 153 | SER | 0 | -0.051 | -0.036 | 40.012 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 154 | LEU | 0 | -0.024 | -0.010 | 39.265 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 155 | ARG | 1 | 0.855 | 0.923 | 34.632 | 9.174 | 9.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 156 | GLN | 0 | -0.010 | -0.008 | 40.496 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 157 | THR | 0 | -0.023 | -0.019 | 39.145 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 158 | PRO | 0 | 0.064 | 0.018 | 42.037 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 159 | TRP | 0 | 0.013 | 0.014 | 39.377 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 160 | TYR | 0 | -0.010 | 0.009 | 43.293 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 161 | GLN | 0 | -0.050 | -0.037 | 44.928 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 162 | ALA | 0 | -0.002 | 0.021 | 47.235 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 163 | ILE | 0 | -0.045 | -0.016 | 44.377 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 164 | GLY | 0 | 0.056 | 0.041 | 47.258 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 165 | SER | 0 | -0.004 | -0.022 | 44.769 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 166 | ASP | -1 | -0.745 | -0.830 | 43.538 | -7.013 | -7.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 167 | TYR | 0 | 0.020 | 0.005 | 39.109 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 168 | VAL | 0 | 0.017 | 0.006 | 36.735 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 169 | GLU | -1 | -0.784 | -0.858 | 38.734 | -7.504 | -7.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 170 | GLN | 0 | -0.032 | -0.030 | 40.775 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 171 | ALA | 0 | 0.022 | 0.011 | 37.769 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 172 | PHE | 0 | 0.026 | -0.010 | 32.397 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 173 | LEU | 0 | -0.017 | -0.005 | 37.496 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 174 | ALA | 0 | 0.003 | 0.013 | 40.214 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 175 | ALA | 0 | 0.066 | 0.008 | 34.983 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 176 | ARG | 1 | 0.787 | 0.879 | 32.729 | 9.029 | 9.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 177 | GLU | -1 | -0.742 | -0.830 | 37.415 | -7.319 | -7.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 178 | VAL | 0 | 0.004 | 0.010 | 36.449 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 179 | LEU | 0 | -0.023 | -0.016 | 32.317 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 180 | ASP | -1 | -0.881 | -0.941 | 36.167 | -8.051 | -8.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 181 | GLU | -1 | -0.888 | -0.937 | 39.369 | -7.385 | -7.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 182 | ASN | 0 | -0.091 | -0.041 | 36.271 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 183 | PRO | 0 | 0.035 | 0.018 | 35.488 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 184 | SER | 0 | -0.051 | -0.025 | 33.791 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 185 | TRP | 0 | -0.034 | -0.012 | 31.229 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 186 | ASN | 0 | -0.008 | -0.008 | 27.111 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 187 | ILE | 0 | -0.036 | -0.009 | 27.064 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 188 | LYS | 1 | 0.899 | 0.968 | 25.192 | 11.716 | 11.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 189 | LEU | 0 | -0.023 | -0.020 | 28.110 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 190 | TYR | 0 | -0.022 | -0.049 | 23.438 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 191 | TYR | 0 | -0.073 | -0.038 | 28.888 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 192 | ASN | 0 | -0.031 | -0.010 | 25.452 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 193 | ASP | -1 | -0.750 | -0.889 | 27.503 | -9.533 | -9.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 194 | TYR | 0 | 0.001 | 0.008 | 26.992 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 195 | ASN | 0 | -0.035 | -0.021 | 27.671 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 196 | GLU | -1 | -0.748 | -0.859 | 24.134 | -12.272 | -12.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 197 | ASP | -1 | -0.847 | -0.903 | 26.012 | -11.370 | -11.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 198 | ASN | 0 | 0.008 | -0.013 | 27.981 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 199 | GLN | 0 | 0.029 | -0.008 | 29.576 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 200 | ASN | 0 | -0.023 | 0.007 | 33.379 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 201 | LYS | 1 | 0.811 | 0.895 | 31.472 | 10.076 | 10.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 202 | ALA | 0 | 0.033 | 0.019 | 30.890 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 203 | THR | 0 | -0.043 | -0.032 | 32.366 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 204 | ALA | 0 | 0.025 | 0.018 | 35.647 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 205 | ILE | 0 | -0.032 | -0.021 | 31.153 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 206 | TYR | 0 | -0.010 | 0.006 | 32.789 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 207 | ASN | 0 | -0.010 | -0.026 | 34.604 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 208 | MET | 0 | -0.038 | -0.005 | 34.990 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 209 | VAL | 0 | 0.004 | -0.006 | 32.383 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 210 | LYS | 1 | 0.892 | 0.934 | 35.654 | 8.120 | 8.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 211 | ASP | -1 | -0.787 | -0.851 | 37.716 | -7.107 | -7.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 212 | ILE | 0 | -0.013 | -0.005 | 37.940 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 213 | ASN | 0 | 0.037 | 0.009 | 33.571 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 214 | ASP | -1 | -0.840 | -0.891 | 38.065 | -7.818 | -7.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 215 | ARG | 1 | 0.723 | 0.803 | 40.771 | 7.396 | 7.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 216 | TYR | 0 | 0.025 | 0.011 | 38.651 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 217 | ALA | 0 | 0.054 | 0.035 | 38.733 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 218 | ALA | 0 | -0.027 | -0.011 | 40.618 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 219 | ALA | 0 | -0.032 | -0.009 | 44.233 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 220 | HIS | 1 | 0.813 | 0.897 | 41.013 | 7.447 | 7.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 221 | ASN | 0 | -0.034 | -0.013 | 40.891 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 222 | GLY | 0 | 0.033 | 0.015 | 38.974 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 223 | LYS | 1 | 0.817 | 0.926 | 35.762 | 8.201 | 8.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 224 | LEU | 0 | 0.034 | 0.019 | 31.244 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 225 | LEU | 0 | -0.046 | -0.014 | 35.301 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 226 | ILE | 0 | -0.008 | -0.007 | 31.216 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 227 | ASP | -1 | -0.803 | -0.891 | 28.836 | -10.004 | -10.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 228 | GLY | 0 | 0.025 | 0.011 | 26.795 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 229 | VAL | 0 | -0.019 | -0.010 | 26.353 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 230 | GLY | 0 | 0.023 | 0.004 | 23.967 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 231 | MET | 0 | -0.053 | -0.017 | 22.420 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 232 | GLN | 0 | 0.001 | -0.022 | 22.169 | -0.779 | -0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 233 | GLY | 0 | 0.046 | 0.016 | 20.656 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 234 | HIS | 1 | 0.751 | 0.871 | 20.875 | 13.144 | 13.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 235 | TYR | 0 | -0.032 | -0.026 | 20.218 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 236 | ASN | 0 | 0.031 | 0.016 | 22.848 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 237 | ILE | 0 | 0.007 | -0.002 | 20.918 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 238 | ASN | 0 | -0.054 | -0.026 | 23.217 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 239 | THR | 0 | -0.032 | -0.005 | 23.322 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 240 | ASN | 0 | 0.017 | 0.010 | 23.777 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 241 | PRO | 0 | 0.059 | 0.016 | 20.983 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 242 | ASP | -1 | -0.865 | -0.926 | 22.930 | -11.793 | -11.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 243 | ASN | 0 | -0.057 | -0.031 | 26.039 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 244 | VAL | 0 | 0.008 | 0.009 | 21.138 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 245 | LYS | 1 | 0.831 | 0.907 | 23.540 | 12.363 | 12.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 246 | LEU | 0 | 0.003 | 0.000 | 24.565 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 247 | SER | 0 | -0.036 | -0.048 | 26.758 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 248 | LEU | 0 | 0.009 | 0.018 | 20.800 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 249 | GLU | -1 | -0.810 | -0.884 | 25.086 | -11.606 | -11.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 250 | LYS | 1 | 0.868 | 0.948 | 27.290 | 9.806 | 9.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 251 | PHE | 0 | 0.008 | -0.013 | 26.468 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 252 | ILE | 0 | 0.051 | 0.033 | 23.237 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 253 | SER | 0 | -0.099 | -0.058 | 27.677 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 254 | LEU | 0 | -0.064 | -0.031 | 30.707 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 255 | GLY | 0 | -0.036 | -0.008 | 30.649 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 256 | VAL | 0 | -0.066 | -0.024 | 28.025 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 257 | GLU | -1 | -0.816 | -0.884 | 23.625 | -12.966 | -12.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 258 | VAL | 0 | 0.001 | -0.007 | 21.606 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 259 | SER | 0 | -0.014 | -0.019 | 20.028 | -0.744 | -0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 260 | VAL | 0 | 0.012 | 0.019 | 17.433 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 261 | SER | 0 | -0.040 | -0.056 | 18.326 | -0.929 | -0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 262 | GLU | -1 | -0.851 | -0.926 | 20.297 | -12.849 | -12.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 263 | LEU | 0 | 0.009 | 0.015 | 14.629 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 264 | ASP | -1 | -0.818 | -0.911 | 17.579 | -15.291 | -15.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 265 | VAL | 0 | 0.026 | 0.020 | 17.531 | 0.629 | 0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 266 | THR | 0 | -0.025 | -0.009 | 19.496 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 267 | ALA | 0 | 0.024 | 0.004 | 20.510 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 268 | GLY | 0 | 0.041 | 0.033 | 22.518 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 269 | ASN | 0 | -0.039 | -0.023 | 25.182 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 270 | ASN | 0 | 0.058 | 0.030 | 27.071 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 271 | TYR | 0 | 0.018 | 0.017 | 23.686 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 272 | THR | 0 | -0.059 | -0.019 | 24.270 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 273 | LEU | 0 | 0.002 | -0.005 | 17.924 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 274 | PRO | 0 | -0.025 | -0.014 | 21.839 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 275 | GLU | -1 | -0.882 | -0.935 | 19.654 | -15.209 | -15.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 276 | ASN | 0 | 0.030 | -0.005 | 19.553 | -0.856 | -0.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 277 | LEU | 0 | -0.002 | -0.001 | 20.974 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 278 | ALA | 0 | 0.040 | 0.024 | 16.452 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 279 | VAL | 0 | -0.004 | 0.000 | 16.085 | -1.183 | -1.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 280 | GLY | 0 | 0.003 | -0.001 | 17.014 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 281 | GLN | 0 | -0.025 | -0.036 | 15.807 | -0.863 | -0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 282 | ALA | 0 | -0.012 | -0.002 | 12.755 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 283 | TYR | 0 | -0.014 | 0.006 | 14.028 | -0.852 | -0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 284 | LEU | 0 | 0.009 | 0.009 | 16.491 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 285 | TYR | 0 | -0.011 | -0.041 | 12.664 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 286 | ALA | 0 | 0.093 | 0.059 | 12.510 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 287 | GLN | 0 | -0.063 | -0.042 | 13.476 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 288 | LEU | 0 | -0.045 | -0.017 | 15.970 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 289 | PHE | 0 | 0.046 | 0.012 | 10.963 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 290 | LYS | 1 | 1.013 | 1.015 | 13.264 | 16.717 | 16.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 291 | LEU | 0 | -0.041 | -0.014 | 14.731 | 0.788 | 0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 292 | TYR | 0 | 0.025 | 0.007 | 14.062 | 1.269 | 1.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 293 | LYS | 1 | 0.887 | 0.926 | 10.404 | 24.462 | 24.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 294 | GLU | -1 | -0.940 | -0.959 | 14.919 | -13.419 | -13.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 295 | HIS | 1 | 0.725 | 0.832 | 18.216 | 14.785 | 14.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 296 | ALA | 0 | 0.052 | 0.037 | 15.836 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 297 | ASP | -1 | -0.911 | -0.948 | 17.655 | -14.111 | -14.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 298 | HIS | 0 | -0.031 | -0.016 | 20.646 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 299 | ILE | 0 | -0.071 | -0.027 | 17.225 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 300 | ALA | 0 | 0.041 | 0.034 | 18.321 | -0.578 | -0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 301 | ARG | 1 | 0.833 | 0.906 | 16.227 | 14.640 | 14.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 302 | VAL | 0 | 0.024 | 0.027 | 13.402 | 0.841 | 0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 303 | THR | 0 | -0.088 | -0.039 | 14.265 | -0.883 | -0.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 304 | PHE | 0 | 0.048 | 0.029 | 10.787 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 305 | TRP | 0 | -0.018 | -0.018 | 16.107 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 306 | GLY | 0 | 0.025 | 0.015 | 17.815 | 0.808 | 0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 307 | MET | 0 | -0.052 | -0.010 | 13.486 | -0.809 | -0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 308 | ASP | -1 | -0.768 | -0.874 | 13.659 | -19.293 | -19.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 309 | ASP | -1 | -0.774 | -0.879 | 15.930 | -17.194 | -17.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 310 | ASN | 0 | -0.077 | -0.049 | 18.526 | 1.077 | 1.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 311 | THR | 0 | -0.025 | -0.021 | 18.840 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 312 | SER | 0 | 0.007 | 0.025 | 19.773 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 313 | TRP | 0 | -0.071 | -0.058 | 21.310 | 0.932 | 0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 314 | ARG | 1 | 0.934 | 0.973 | 23.350 | 12.954 | 12.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 315 | ALA | 0 | 0.039 | 0.025 | 22.410 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 316 | GLU | -1 | -0.953 | -0.960 | 23.145 | -11.105 | -11.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 317 | ASN | 0 | -0.085 | -0.069 | 24.046 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 318 | ASN | 0 | -0.033 | -0.018 | 19.903 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 319 | PRO | 0 | 0.038 | 0.027 | 18.725 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 320 | LEU | 0 | 0.009 | 0.021 | 14.857 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 321 | LEU | 0 | 0.025 | 0.017 | 8.982 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 322 | PHE | 0 | 0.000 | 0.000 | 7.035 | -2.022 | -2.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 323 | ASP | -1 | -0.762 | -0.891 | 12.433 | -18.218 | -18.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 324 | LYS | 1 | 0.962 | 0.968 | 15.610 | 13.633 | 13.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 325 | ASN | 0 | -0.085 | -0.026 | 16.508 | 1.363 | 1.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 326 | LEU | 0 | -0.014 | -0.005 | 12.872 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 327 | GLN | 0 | -0.045 | -0.022 | 11.234 | -3.110 | -3.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 328 | ALA | 0 | -0.002 | 0.000 | 7.579 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 329 | LYS | 1 | 0.802 | 0.888 | 9.553 | 21.101 | 21.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 330 | PRO | 0 | -0.004 | -0.020 | 10.138 | -2.559 | -2.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 331 | ALA | 0 | 0.024 | 0.010 | 10.827 | -1.253 | -1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 333 | TYR | 0 | -0.033 | -0.031 | 5.992 | -3.659 | -3.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 334 | GLY | 0 | 0.029 | 0.020 | 7.512 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 335 | VAL | 0 | -0.010 | -0.003 | 7.555 | 1.574 | 1.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 337 | ASP | -2 | -1.886 | -1.910 | 5.470 | -56.564 | -56.564 | 0.000 | 0.000 | 0.000 | 0.000 |