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: VZJK1
Calculation Name: 7B0D-A-Xray547
Preferred Name:
Target Type:
Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid | phosphate ion | 2-amino-2-hydroxymethyl-propane-1,3-diol | di(hydroxyethyl)ether | calcium ion | 1,2-ethanediol
Ligand 3-letter code: LLP | PO4 | TRS | PEG | CA | EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7B0D
Chain ID: A
Base Structure: X-ray
Registration Date: 2025-10-06
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 | 367 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -6408060.717911 |
|---|---|
| FMO2-HF: Nuclear repulsion | 6260523.583483 |
| FMO2-HF: Total energy | -147537.134428 |
| FMO2-MP2: Total energy | -147969.962659 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:0:ASP)
Summations of interaction energy for
fragment #1(A:0:ASP)
| 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. |
| -35.212 | -34.399 | 11.58 | -6.832 | -5.561 | 0.043 |
Interaction energy analysis for fragmet #1(A:0:ASP)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 2 | ILE | 0 | 0.011 | 0.015 | 2.865 | -15.870 | -12.498 | 0.123 | -1.909 | -1.586 | -0.013 |
| 355 | A | 354 | ARG | 1 | 0.823 | 0.902 | 1.767 | -34.920 | -37.479 | 11.457 | -4.923 | -3.975 | 0.056 |
| 4 | A | 3 | PRO | 0 | -0.042 | -0.014 | 4.924 | 2.284 | 2.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 4 | PHE | 0 | 0.024 | -0.012 | 7.771 | 0.838 | 0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 5 | VAL | 0 | 0.011 | -0.011 | 11.040 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 6 | ASP | -1 | -0.831 | -0.903 | 8.345 | -8.943 | -8.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 7 | LEU | 0 | 0.044 | 0.018 | 10.888 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 8 | LYS | 1 | 0.834 | 0.898 | 8.220 | 8.538 | 8.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 9 | ARG | 1 | 0.702 | 0.808 | 6.237 | 7.074 | 7.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 10 | GLU | -1 | -0.769 | -0.845 | 13.026 | -1.661 | -1.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 11 | TYR | 0 | -0.020 | -0.039 | 16.519 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 12 | GLN | 0 | -0.034 | -0.032 | 14.725 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 13 | GLU | -1 | -0.918 | -0.945 | 16.727 | -1.473 | -1.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 14 | ILE | 0 | 0.002 | 0.006 | 19.136 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 15 | LYS | 1 | 0.823 | 0.898 | 20.247 | 1.837 | 1.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 16 | GLU | -1 | -0.930 | -0.967 | 22.330 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 17 | GLU | -1 | -0.793 | -0.882 | 25.878 | -0.909 | -0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 18 | ILE | 0 | -0.017 | -0.002 | 22.811 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 19 | ASP | -1 | -0.765 | -0.843 | 24.320 | -1.512 | -1.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 20 | GLN | 0 | -0.017 | -0.006 | 26.952 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 21 | ALA | 0 | -0.052 | -0.029 | 28.758 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 22 | ILE | 0 | 0.001 | -0.008 | 25.540 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 23 | GLN | 0 | -0.005 | -0.004 | 29.962 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 24 | ARG | 1 | 0.856 | 0.905 | 32.335 | 0.823 | 0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 25 | VAL | 0 | -0.060 | -0.029 | 33.115 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 26 | LEU | 0 | -0.049 | -0.029 | 30.814 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 27 | GLU | -1 | -0.928 | -0.966 | 35.140 | -0.696 | -0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 28 | ARG | 1 | 0.793 | 0.903 | 37.225 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 29 | GLY | 0 | 0.003 | 0.011 | 38.609 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 30 | TRP | 0 | -0.081 | -0.032 | 39.122 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 31 | PHE | 0 | 0.039 | 0.007 | 34.796 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 32 | ILE | 0 | -0.003 | -0.005 | 36.263 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 33 | LEU | 0 | -0.037 | -0.026 | 38.687 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 34 | GLY | 0 | 0.051 | 0.024 | 39.447 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 35 | GLU | -1 | -0.845 | -0.925 | 40.341 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 36 | GLU | -1 | -0.810 | -0.856 | 34.786 | -0.715 | -0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 37 | LEU | 0 | -0.022 | -0.019 | 35.703 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 38 | GLU | -1 | -0.958 | -0.970 | 37.154 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 39 | ALA | 0 | -0.028 | -0.011 | 37.680 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 40 | PHE | 0 | 0.040 | 0.013 | 30.895 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 41 | GLU | -1 | -0.727 | -0.829 | 35.532 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 42 | LYS | 1 | 0.971 | 1.019 | 37.750 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 43 | GLU | -1 | -0.804 | -0.861 | 35.190 | -0.612 | -0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 44 | PHE | 0 | 0.023 | -0.001 | 30.357 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 45 | SER | 0 | -0.036 | -0.045 | 34.944 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 46 | SER | 0 | -0.033 | -0.031 | 38.234 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 47 | TYR | 0 | -0.099 | -0.075 | 30.681 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 48 | ILE | 0 | -0.022 | -0.011 | 32.656 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 49 | GLY | 0 | -0.003 | 0.012 | 36.498 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 50 | ALA | 0 | -0.051 | -0.035 | 40.178 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 51 | LYS | 1 | 0.895 | 0.953 | 41.778 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 52 | TYR | 0 | -0.014 | -0.004 | 42.879 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 53 | GLY | 0 | 0.064 | 0.026 | 38.826 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 54 | ILE | 0 | -0.079 | -0.032 | 38.891 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 55 | GLY | 0 | 0.009 | 0.004 | 35.720 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 56 | VAL | 0 | -0.042 | -0.031 | 34.192 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 57 | ASN | 0 | 0.023 | 0.015 | 31.707 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 58 | SER | 0 | 0.008 | 0.008 | 30.532 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 59 | GLY | 0 | 0.081 | 0.026 | 30.113 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 60 | SER | 0 | 0.006 | 0.006 | 30.963 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 61 | ASP | -1 | -0.812 | -0.882 | 33.084 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 62 | ALA | 0 | -0.022 | 0.004 | 34.342 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 63 | LEU | 0 | 0.040 | 0.014 | 32.893 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 64 | TYR | 0 | -0.020 | -0.021 | 36.926 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 65 | LEU | 0 | -0.037 | -0.029 | 39.096 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 66 | GLY | 0 | 0.073 | 0.034 | 39.918 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 67 | VAL | 0 | -0.009 | -0.002 | 40.681 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 68 | LYS | 1 | 0.921 | 0.975 | 43.124 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 69 | ALA | 0 | -0.049 | -0.033 | 44.492 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 70 | LEU | 0 | 0.048 | 0.030 | 43.942 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 71 | GLY | 0 | -0.053 | -0.006 | 47.409 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 72 | ILE | 0 | -0.024 | -0.003 | 45.028 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 73 | GLY | 0 | 0.020 | -0.022 | 46.866 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 74 | LYS | 1 | 0.942 | 0.970 | 48.237 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 75 | GLY | 0 | -0.048 | -0.013 | 50.388 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 76 | ASP | -1 | -0.737 | -0.828 | 48.763 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 77 | GLU | -1 | -0.817 | -0.885 | 47.137 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 78 | VAL | 0 | 0.004 | 0.003 | 41.926 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 79 | ILE | 0 | 0.025 | 0.025 | 42.890 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 80 | THR | 0 | -0.002 | -0.015 | 37.721 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 81 | VAL | 0 | 0.042 | 0.037 | 33.973 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 82 | SER | 0 | -0.001 | 0.000 | 34.755 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 83 | HIS | 0 | -0.047 | -0.015 | 27.857 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 84 | THR | 0 | 0.049 | 0.013 | 30.075 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 85 | PHE | 0 | -0.020 | -0.012 | 26.015 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 86 | ILE | 0 | 0.073 | 0.016 | 29.030 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 87 | SER | 0 | -0.040 | -0.035 | 30.995 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 88 | THR | 0 | 0.002 | 0.011 | 32.683 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 89 | VAL | 0 | 0.018 | 0.013 | 34.549 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 90 | ASP | -1 | -0.833 | -0.900 | 35.055 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 91 | ALA | 0 | -0.049 | -0.018 | 36.776 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 92 | ILE | 0 | 0.008 | 0.009 | 38.513 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 93 | VAL | 0 | 0.034 | 0.014 | 39.928 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 94 | ARG | 1 | 0.871 | 0.935 | 36.722 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 95 | ASN | 0 | -0.069 | -0.033 | 41.711 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 96 | GLY | 0 | -0.051 | -0.018 | 44.676 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 97 | ALA | 0 | -0.012 | 0.014 | 44.965 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 98 | LYS | 1 | 0.820 | 0.910 | 44.697 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 99 | PRO | 0 | 0.005 | 0.012 | 40.625 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 100 | VAL | 0 | -0.002 | -0.009 | 42.684 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 101 | PHE | 0 | -0.028 | -0.022 | 37.613 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 102 | VAL | 0 | -0.019 | -0.005 | 40.431 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 103 | ASP | -1 | -0.753 | -0.860 | 37.167 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 104 | ILE | 0 | -0.026 | -0.025 | 32.067 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 105 | ASP | -1 | -0.802 | -0.899 | 35.671 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 106 | PRO | 0 | -0.066 | -0.051 | 33.387 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 107 | GLU | -1 | -0.836 | -0.892 | 32.076 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 108 | THR | 0 | 0.037 | 0.016 | 31.026 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 109 | TYR | 0 | -0.035 | -0.019 | 27.004 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 110 | THR | 0 | -0.005 | 0.001 | 31.322 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 111 | ILE | 0 | -0.004 | -0.022 | 33.804 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 112 | ASP | -1 | -0.763 | -0.842 | 37.297 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 113 | VAL | 0 | 0.016 | -0.010 | 39.859 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 114 | SER | 0 | -0.056 | -0.035 | 42.498 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 115 | GLN | 0 | -0.109 | -0.074 | 41.937 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 116 | ILE | 0 | 0.033 | 0.025 | 41.632 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 117 | GLU | -1 | -0.749 | -0.841 | 45.216 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 118 | LYS | 1 | 0.834 | 0.906 | 45.906 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 119 | LYS | 1 | 0.861 | 0.930 | 44.375 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 120 | ILE | 0 | 0.001 | 0.024 | 48.416 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 121 | THR | 0 | -0.052 | -0.043 | 50.726 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 122 | GLU | -1 | -0.896 | -0.959 | 53.280 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 123 | ARG | 1 | 0.828 | 0.918 | 51.718 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 124 | THR | 0 | -0.037 | -0.012 | 47.929 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 125 | LYS | 1 | 0.864 | 0.913 | 48.575 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 126 | ALA | 0 | -0.011 | -0.004 | 44.272 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 127 | ILE | 0 | 0.010 | 0.021 | 41.759 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 128 | LEU | 0 | -0.018 | -0.007 | 36.590 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 129 | PRO | 0 | 0.008 | 0.020 | 37.407 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 130 | VAL | 0 | 0.006 | -0.014 | 31.091 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 131 | HIS | 0 | -0.014 | -0.007 | 31.591 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 132 | LEU | 0 | 0.018 | 0.006 | 27.468 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 133 | TYR | 0 | -0.004 | -0.030 | 24.154 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 134 | GLY | 0 | 0.030 | 0.012 | 24.470 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 135 | HIS | 0 | 0.014 | 0.015 | 26.898 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 136 | PRO | 0 | -0.012 | -0.001 | 29.732 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 137 | ALA | 0 | 0.039 | 0.004 | 33.334 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 138 | ASP | -1 | -0.801 | -0.880 | 35.874 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 139 | MET | 0 | 0.003 | -0.011 | 38.236 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 140 | GLY | 0 | 0.013 | 0.026 | 40.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 141 | SER | 0 | -0.014 | -0.031 | 43.113 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 142 | ILE | 0 | -0.050 | -0.034 | 39.368 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 143 | MET | 0 | -0.029 | -0.005 | 43.812 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 144 | GLU | -1 | -0.892 | -0.927 | 46.138 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 145 | ILE | 0 | -0.032 | -0.026 | 45.982 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 146 | GLY | 0 | 0.017 | -0.005 | 47.576 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 147 | GLU | -1 | -0.920 | -0.966 | 48.473 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 148 | LYS | 1 | 0.824 | 0.915 | 51.450 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 149 | TYR | 0 | -0.099 | -0.085 | 51.469 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 150 | SER | 0 | -0.057 | -0.016 | 52.748 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 151 | LEU | 0 | -0.063 | -0.023 | 48.134 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 152 | PHE | 0 | 0.007 | 0.003 | 45.857 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 153 | VAL | 0 | 0.001 | -0.008 | 41.524 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 154 | ILE | 0 | -0.024 | -0.020 | 38.698 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 155 | GLU | -1 | -0.691 | -0.842 | 36.448 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 156 | ASP | -1 | -0.797 | -0.892 | 31.795 | -0.656 | -0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 157 | ALA | 0 | 0.051 | 0.022 | 31.748 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 158 | CYS | 0 | -0.104 | -0.041 | 28.538 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 159 | GLN | 0 | -0.028 | -0.026 | 25.658 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 160 | ALA | 0 | 0.032 | 0.022 | 26.081 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 161 | HIS | 0 | -0.007 | -0.012 | 26.389 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 162 | GLY | 0 | 0.085 | 0.036 | 27.823 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 163 | ALA | 0 | -0.026 | 0.003 | 29.593 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 164 | GLU | -1 | -0.868 | -0.929 | 31.052 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 165 | TYR | 0 | 0.031 | -0.001 | 34.587 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 166 | ASN | 0 | -0.019 | -0.030 | 37.371 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 167 | GLY | 0 | 0.002 | 0.012 | 37.400 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 168 | LYS | 1 | 0.838 | 0.925 | 38.346 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 169 | LYS | 1 | 0.828 | 0.922 | 32.408 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 170 | VAL | 0 | 0.006 | 0.014 | 32.365 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 171 | GLY | 0 | -0.052 | -0.046 | 35.333 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 172 | SER | 0 | -0.028 | -0.022 | 36.925 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 173 | ILE | 0 | -0.055 | -0.035 | 38.623 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 174 | GLY | 0 | 0.057 | 0.031 | 41.066 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 175 | ASP | -1 | -0.860 | -0.916 | 42.800 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 176 | ILE | 0 | -0.066 | -0.024 | 40.421 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 177 | GLY | 0 | 0.051 | 0.044 | 37.266 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 178 | CYS | 0 | -0.092 | -0.025 | 35.238 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 179 | PHE | 0 | 0.055 | 0.004 | 30.259 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 180 | SER | 0 | -0.009 | -0.021 | 27.162 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 181 | PHE | 0 | 0.013 | 0.001 | 26.304 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 182 | TYR | 0 | 0.020 | 0.028 | 20.188 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 183 | PRO | 0 | 0.008 | 0.000 | 19.468 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 184 | THR | 0 | -0.021 | -0.014 | 16.844 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 185 | LYS | 1 | 0.830 | 0.931 | 19.018 | 1.143 | 1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 186 | ASN | 0 | -0.037 | -0.031 | 21.238 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 187 | LEU | 0 | 0.024 | 0.022 | 22.775 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 188 | GLY | 0 | 0.006 | 0.020 | 21.985 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 189 | ALA | 0 | 0.018 | 0.005 | 23.023 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 190 | TYR | 0 | -0.046 | -0.056 | 19.352 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 191 | GLY | 0 | 0.028 | 0.012 | 23.090 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 192 | ASP | -1 | -0.911 | -0.955 | 24.900 | -1.268 | -1.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 193 | GLY | 0 | 0.056 | 0.013 | 27.211 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 194 | GLY | 0 | -0.030 | -0.017 | 29.335 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 195 | ILE | 0 | -0.046 | -0.007 | 31.664 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 196 | VAL | 0 | 0.023 | 0.031 | 34.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 197 | VAL | 0 | -0.008 | -0.006 | 36.623 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 198 | THR | 0 | 0.023 | -0.012 | 39.180 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 199 | ASN | 0 | 0.034 | 0.002 | 42.758 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 200 | ASP | -1 | -0.828 | -0.898 | 46.025 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 201 | ASP | -1 | -0.872 | -0.956 | 47.212 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 202 | GLU | -1 | -0.917 | -0.952 | 49.387 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 203 | LEU | 0 | -0.012 | -0.014 | 45.172 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 204 | ALA | 0 | 0.017 | 0.005 | 44.876 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 205 | ASN | 0 | -0.024 | -0.012 | 45.639 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 206 | LYS | 1 | 0.862 | 0.939 | 47.802 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 207 | LEU | 0 | 0.024 | 0.005 | 41.412 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 208 | ARG | 1 | 0.807 | 0.873 | 41.770 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 209 | THR | 0 | -0.032 | -0.008 | 44.558 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 210 | LEU | 0 | -0.019 | -0.020 | 43.947 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 211 | ARG | 1 | 0.824 | 0.910 | 39.174 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 212 | ASN | 0 | -0.005 | -0.004 | 41.252 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 213 | TYR | 0 | -0.005 | -0.022 | 42.648 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 214 | GLY | 0 | 0.044 | 0.035 | 45.467 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 215 | SER | 0 | -0.093 | -0.037 | 47.660 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 216 | SER | 0 | -0.003 | -0.027 | 48.529 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 217 | LYS | 1 | 0.887 | 0.935 | 50.835 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 218 | LYS | 1 | 0.970 | 0.987 | 51.689 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 219 | TYR | 0 | -0.010 | -0.030 | 52.816 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 220 | TYR | 0 | 0.001 | 0.027 | 54.011 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 221 | HIS | 0 | -0.063 | -0.031 | 49.310 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 222 | GLU | -1 | -0.767 | -0.856 | 52.570 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 223 | PHE | 0 | 0.004 | -0.005 | 48.336 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 224 | VAL | 0 | 0.004 | 0.001 | 47.175 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 225 | GLY | 0 | 0.013 | 0.009 | 45.537 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 226 | VAL | 0 | -0.032 | -0.016 | 39.823 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 227 | ASN | 0 | -0.010 | 0.010 | 38.599 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 228 | SER | 0 | -0.011 | -0.041 | 35.890 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 229 | ARG | 1 | 0.847 | 0.913 | 36.501 | 0.619 | 0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 230 | LEU | 0 | 0.021 | 0.029 | 30.560 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 231 | ASP | -1 | -0.873 | -0.941 | 31.986 | -0.870 | -0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 232 | GLU | -1 | -0.784 | -0.890 | 33.141 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 233 | ILE | 0 | 0.035 | 0.012 | 28.820 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 234 | GLN | 0 | 0.034 | 0.000 | 26.291 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 235 | ALA | 0 | 0.003 | 0.007 | 29.260 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 236 | ALA | 0 | 0.017 | 0.002 | 31.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 237 | ILE | 0 | -0.023 | -0.010 | 24.862 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 238 | LEU | 0 | -0.026 | -0.013 | 26.432 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 239 | ARG | 1 | 0.764 | 0.839 | 28.305 | 0.694 | 0.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 240 | VAL | 0 | -0.055 | -0.011 | 25.718 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 241 | LYS | 1 | 0.794 | 0.875 | 20.750 | 1.779 | 1.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 242 | LEU | 0 | -0.027 | -0.010 | 25.807 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 243 | LYS | 1 | 0.836 | 0.924 | 28.746 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 244 | TYR | 0 | -0.013 | -0.017 | 24.138 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 245 | LEU | 0 | -0.031 | -0.002 | 25.148 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 246 | GLU | -1 | -0.784 | -0.880 | 25.732 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 247 | GLU | -1 | -0.826 | -0.902 | 22.463 | -0.905 | -0.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 248 | TRP | 0 | -0.005 | -0.020 | 21.385 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 249 | ASN | 0 | 0.026 | 0.006 | 21.553 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 250 | GLU | -1 | -0.841 | -0.922 | 23.778 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 251 | LYS | 1 | 0.804 | 0.908 | 19.049 | 1.206 | 1.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 252 | ARG | 1 | 0.843 | 0.927 | 18.448 | 1.369 | 1.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 253 | ARG | 1 | 0.799 | 0.875 | 20.365 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 254 | ASN | 0 | 0.031 | 0.017 | 19.703 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 255 | ILE | 0 | -0.010 | -0.004 | 15.598 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 256 | ALA | 0 | -0.003 | -0.001 | 18.494 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 257 | ARG | 1 | 0.842 | 0.912 | 20.933 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 258 | LEU | 0 | -0.026 | -0.014 | 17.158 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 259 | TYR | 0 | -0.044 | -0.053 | 14.001 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 260 | ASN | 0 | 0.016 | 0.015 | 18.821 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 261 | GLU | -1 | -0.871 | -0.917 | 20.924 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 262 | PHE | 0 | -0.058 | -0.035 | 17.243 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 263 | LEU | 0 | -0.016 | -0.005 | 17.828 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 264 | GLU | -1 | -0.877 | -0.924 | 21.535 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 265 | SER | 0 | -0.068 | -0.024 | 24.566 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 266 | SER | 0 | -0.043 | -0.033 | 22.434 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 267 | ASP | -1 | -0.866 | -0.947 | 24.326 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 268 | LEU | 0 | -0.103 | -0.048 | 19.228 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 269 | VAL | 0 | -0.011 | 0.000 | 23.852 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 270 | THR | 0 | 0.051 | 0.017 | 22.837 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 271 | PRO | 0 | -0.063 | -0.021 | 23.081 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 272 | THR | 0 | 0.019 | 0.010 | 26.173 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 273 | GLU | -1 | -0.809 | -0.892 | 29.285 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 274 | LYS | 1 | 0.786 | 0.885 | 30.906 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 275 | GLU | -1 | -0.863 | -0.947 | 34.770 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 276 | TYR | 0 | 0.000 | 0.010 | 35.798 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 277 | ALA | 0 | -0.049 | -0.028 | 32.723 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 278 | LYS | 1 | 0.877 | 0.972 | 29.546 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 279 | HIS | 0 | 0.014 | -0.006 | 25.223 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 280 | VAL | 0 | -0.041 | -0.010 | 25.647 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 281 | TYR | 0 | 0.032 | 0.003 | 21.487 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 282 | HIS | 0 | -0.009 | 0.006 | 20.626 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 283 | LEU | 0 | -0.059 | -0.039 | 18.871 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 284 | TYR | 0 | 0.019 | -0.013 | 18.291 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 285 | VAL | 0 | -0.050 | -0.022 | 19.479 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 286 | ILE | 0 | 0.033 | 0.029 | 20.125 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 287 | ARG | 1 | 0.814 | 0.891 | 23.158 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 288 | TYR | 0 | 0.041 | 0.001 | 22.594 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 289 | LYS | 1 | 0.955 | 0.986 | 24.907 | -0.683 | -0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 290 | GLU | -1 | -0.886 | -0.949 | 24.348 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 291 | ARG | 1 | 0.824 | 0.900 | 21.916 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 292 | ASP | -1 | -0.861 | -0.923 | 20.529 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 293 | LYS | 1 | 0.893 | 0.951 | 19.959 | -0.700 | -0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 294 | LEU | 0 | 0.052 | 0.046 | 17.004 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 295 | GLN | 0 | 0.064 | 0.032 | 16.146 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 296 | GLN | 0 | -0.024 | -0.013 | 15.038 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 297 | ASN | 0 | -0.030 | -0.032 | 14.583 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 298 | LEU | 0 | 0.069 | 0.026 | 11.907 | 0.588 | 0.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 299 | LEU | 0 | 0.006 | -0.002 | 10.281 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 300 | LYS | 1 | 0.821 | 0.918 | 9.544 | -1.871 | -1.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 301 | CYS | 0 | 0.006 | 0.051 | 8.450 | 0.678 | 0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 302 | GLY | 0 | 0.002 | 0.004 | 5.713 | 3.296 | 3.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 303 | ILE | 0 | 0.005 | -0.006 | 6.056 | -2.420 | -2.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 304 | GLN | 0 | 0.021 | 0.016 | 8.823 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 305 | THR | 0 | 0.010 | -0.001 | 10.709 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 306 | GLN | 0 | -0.065 | -0.031 | 14.382 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 307 | ILE | 0 | 0.061 | 0.029 | 17.394 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 308 | HIS | 0 | 0.020 | 0.053 | 18.450 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 309 | TYR | 0 | 0.072 | 0.020 | 23.566 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 310 | PRO | 0 | 0.004 | 0.012 | 23.965 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 311 | ILE | 0 | 0.015 | 0.007 | 26.463 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 312 | PRO | 0 | 0.024 | 0.018 | 29.812 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 313 | MET | 0 | 0.012 | 0.014 | 30.385 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 314 | HIS | 1 | 0.868 | 0.915 | 34.255 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 315 | ARG | 1 | 0.792 | 0.876 | 34.191 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 316 | GLN | 0 | -0.013 | 0.003 | 29.606 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 317 | LYS | 1 | 0.957 | 0.967 | 34.582 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 318 | ALA | 0 | -0.035 | -0.016 | 35.722 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 319 | TYR | 0 | -0.029 | -0.062 | 34.984 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 320 | LEU | 0 | -0.002 | 0.012 | 38.125 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 321 | GLU | -1 | -0.946 | -0.966 | 41.301 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 322 | LEU | 0 | -0.058 | -0.020 | 41.524 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 323 | GLU | -1 | -0.842 | -0.938 | 40.231 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 324 | TYR | 0 | -0.043 | -0.051 | 43.970 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 325 | ASN | 0 | 0.000 | -0.003 | 44.276 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 326 | THR | 0 | -0.001 | -0.005 | 41.181 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 327 | SER | 0 | -0.021 | -0.006 | 42.399 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 328 | LEU | 0 | -0.022 | -0.011 | 38.078 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 329 | PRO | 0 | 0.044 | 0.018 | 37.533 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 330 | VAL | 0 | -0.013 | -0.001 | 34.783 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 331 | THR | 0 | 0.018 | -0.024 | 33.035 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 332 | GLU | -1 | -0.805 | -0.875 | 32.453 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 333 | LYS | 1 | 0.931 | 0.986 | 32.575 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 334 | ILE | 0 | 0.029 | 0.013 | 28.793 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 335 | CYS | 0 | -0.034 | -0.009 | 28.103 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 336 | ASN | 0 | -0.067 | -0.036 | 27.316 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 337 | GLU | -1 | -0.798 | -0.887 | 27.018 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 338 | ILE | 0 | -0.057 | -0.015 | 24.315 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 339 | LEU | 0 | -0.041 | -0.019 | 17.555 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 340 | SER | 0 | -0.011 | -0.026 | 18.208 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 341 | LEU | 0 | 0.026 | 0.008 | 15.116 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 342 | PRO | 0 | -0.013 | -0.007 | 10.764 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 343 | MET | 0 | -0.023 | 0.020 | 13.348 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 344 | HIS | 0 | -0.001 | 0.000 | 10.436 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 345 | PRO | 0 | 0.017 | 0.003 | 15.406 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 346 | TRP | 0 | 0.041 | 0.028 | 13.046 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 347 | LEU | 0 | -0.034 | 0.001 | 9.904 | -0.782 | -0.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 348 | ARG | 1 | 0.901 | 0.940 | 7.432 | 4.051 | 4.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 349 | GLU | -1 | -0.898 | -0.944 | 11.204 | 1.815 | 1.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 350 | GLU | -1 | -0.838 | -0.935 | 7.067 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 351 | GLU | -1 | -0.816 | -0.868 | 6.322 | -4.231 | -4.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 352 | ILE | 0 | 0.060 | 0.030 | 8.577 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 353 | ARG | 1 | 0.956 | 0.999 | 11.463 | -2.103 | -2.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 355 | ILE | 0 | -0.017 | -0.022 | 9.245 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 356 | SER | 0 | 0.001 | -0.011 | 11.171 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 357 | ASN | 0 | -0.018 | -0.013 | 11.525 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 359 | ILE | 0 | 0.011 | 0.003 | 12.562 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 360 | GLY | 0 | 0.033 | 0.023 | 15.950 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 361 | GLU | -1 | -0.938 | -0.980 | 12.577 | 4.616 | 4.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 362 | PHE | 0 | -0.049 | -0.040 | 16.181 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 363 | LEU | 0 | 0.014 | -0.002 | 17.672 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 364 | TRP | 0 | -0.003 | 0.014 | 19.800 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 365 | MET | 0 | -0.079 | -0.044 | 15.874 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 366 | SER | 0 | -0.115 | -0.055 | 21.391 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 367 | ASN | -1 | -0.996 | -0.974 | 23.609 | 0.838 | 0.838 | 0.000 | 0.000 | 0.000 | 0.000 |