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: VN7M1
Calculation Name: 7C1C-B-Xray547
Preferred Name:
Target Type:
Ligand Name: glycerol
Ligand 3-letter code: GOL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7C1C
Chain ID: B
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 | 465 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7532125.860823 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7355715.109897 |
| FMO2-HF: Total energy | -176410.750926 |
| FMO2-MP2: Total energy | -176923.447469 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -26.781 | -25.477 | 0.008 | -0.499 | -0.812 | 0.001 |
Interaction energy analysis for fragmet #1(A:1:MET)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 3 | ALA | 0 | 0.058 | 0.053 | 3.574 | -2.902 | -1.598 | 0.008 | -0.499 | -0.812 | 0.001 |
| 4 | A | 4 | PHE | 0 | 0.003 | -0.017 | 5.213 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | ARG | 1 | 0.785 | 0.890 | 9.389 | 21.084 | 21.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | ILE | 0 | 0.005 | 0.001 | 13.170 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLU | -1 | -0.789 | -0.875 | 15.760 | -15.970 | -15.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | LYS | 1 | 0.961 | 0.964 | 18.255 | 12.622 | 12.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ASP | -1 | -0.786 | -0.858 | 21.262 | -13.777 | -13.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | THR | 0 | -0.030 | -0.032 | 23.848 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | MET | 0 | -0.033 | -0.009 | 23.423 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLY | 0 | 0.005 | 0.016 | 22.795 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLU | -1 | -0.956 | -0.991 | 18.098 | -15.775 | -15.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | VAL | 0 | -0.062 | -0.030 | 14.601 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLN | 0 | 0.004 | 0.012 | 10.245 | -0.848 | -0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | VAL | 0 | -0.001 | -0.004 | 11.844 | -0.685 | -0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | PRO | 0 | -0.015 | -0.010 | 7.511 | -1.082 | -1.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ALA | 0 | 0.007 | -0.004 | 8.979 | 2.436 | 2.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ASP | -1 | -0.894 | -0.949 | 9.135 | -26.867 | -26.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | LYS | 1 | 0.802 | 0.916 | 9.562 | 25.201 | 25.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | TYR | 0 | 0.081 | 0.024 | 12.682 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | TRP | 0 | -0.062 | -0.028 | 10.578 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ALA | 0 | 0.041 | 0.004 | 15.674 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ALA | 0 | 0.040 | 0.017 | 16.537 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | GLN | 0 | 0.025 | -0.001 | 18.016 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | THR | 0 | -0.018 | -0.030 | 15.667 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | GLU | -1 | -0.727 | -0.817 | 10.671 | -26.413 | -26.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | ARG | 1 | 0.829 | 0.882 | 14.373 | 14.621 | 14.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | SER | 0 | -0.050 | -0.032 | 16.906 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | ARG | 1 | 0.841 | 0.881 | 8.035 | 27.196 | 27.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ASN | 0 | -0.130 | -0.080 | 10.878 | -2.005 | -2.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ASN | 0 | 0.010 | -0.003 | 13.670 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | PHE | 0 | -0.009 | 0.001 | 17.273 | 0.710 | 0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | LYS | 1 | 0.907 | 0.975 | 10.450 | 22.961 | 22.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ILE | 0 | 0.002 | 0.005 | 15.660 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | GLY | 0 | 0.034 | 0.017 | 18.664 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | PRO | 0 | -0.009 | -0.006 | 15.668 | -0.840 | -0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ALA | 0 | 0.024 | -0.002 | 12.889 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ALA | 0 | -0.014 | -0.012 | 14.892 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | SER | 0 | -0.008 | 0.003 | 17.114 | 0.770 | 0.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | MET | 0 | -0.042 | 0.014 | 20.050 | 0.963 | 0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | PRO | 0 | 0.034 | 0.015 | 22.489 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | HIS | 0 | 0.021 | 0.003 | 21.466 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | GLU | -1 | -0.758 | -0.874 | 24.485 | -10.550 | -10.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ILE | 0 | -0.022 | -0.003 | 26.513 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ILE | 0 | -0.001 | -0.007 | 22.132 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | GLU | -1 | -0.850 | -0.909 | 25.403 | -9.694 | -9.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | ALA | 0 | -0.006 | 0.002 | 27.910 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | PHE | 0 | 0.005 | -0.021 | 27.042 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | GLY | 0 | 0.024 | 0.017 | 27.983 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | TYR | 0 | -0.011 | -0.013 | 28.597 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | LEU | 0 | -0.033 | -0.007 | 31.268 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | LYS | 1 | 0.797 | 0.891 | 27.918 | 10.656 | 10.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | LYS | 1 | 0.872 | 0.919 | 31.252 | 9.251 | 9.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ALA | 0 | -0.010 | -0.007 | 32.908 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ALA | 0 | 0.028 | 0.013 | 33.828 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | ALA | 0 | -0.025 | -0.008 | 33.141 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | PHE | 0 | 0.009 | -0.015 | 35.260 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ALA | 0 | 0.018 | 0.013 | 38.338 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ASN | 0 | 0.020 | 0.007 | 36.263 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | THR | 0 | -0.051 | -0.026 | 38.752 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | ASP | -1 | -0.855 | -0.904 | 40.690 | -7.069 | -7.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | LEU | 0 | -0.085 | -0.040 | 43.033 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | GLY | 0 | -0.004 | 0.004 | 43.761 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | VAL | 0 | -0.020 | -0.007 | 39.682 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | LEU | 0 | -0.046 | -0.027 | 34.084 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | PRO | 0 | 0.021 | 0.026 | 36.558 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | ALA | 0 | 0.064 | 0.036 | 37.044 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | GLU | -1 | -0.830 | -0.922 | 35.424 | -8.242 | -8.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | LYS | 1 | 0.825 | 0.902 | 32.448 | 9.179 | 9.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | ARG | 1 | 0.853 | 0.912 | 32.331 | 7.743 | 7.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | ASP | -1 | -0.804 | -0.878 | 33.372 | -8.568 | -8.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | LEU | 0 | -0.046 | -0.004 | 29.019 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | ILE | 0 | 0.000 | -0.004 | 28.623 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | GLY | 0 | 0.018 | 0.004 | 29.005 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | GLN | 0 | -0.004 | -0.017 | 28.506 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ALA | 0 | 0.019 | 0.008 | 24.677 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | CYS | 0 | -0.089 | -0.046 | 25.226 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ASP | -1 | -0.780 | -0.870 | 27.495 | -9.605 | -9.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | GLU | -1 | -0.849 | -0.907 | 23.071 | -12.802 | -12.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ILE | 0 | -0.032 | -0.007 | 22.436 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | LEU | 0 | -0.035 | -0.012 | 24.311 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ALA | 0 | -0.051 | -0.024 | 26.454 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ARG | 1 | 0.842 | 0.899 | 22.302 | 12.190 | 12.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | LYS | 1 | 0.888 | 0.955 | 21.291 | 11.335 | 11.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | LEU | 0 | 0.003 | -0.001 | 18.297 | -0.757 | -0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ASP | -1 | -0.743 | -0.843 | 18.264 | -13.852 | -13.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ASP | -1 | -0.839 | -0.909 | 13.078 | -20.047 | -20.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | GLN | 0 | -0.021 | -0.020 | 13.290 | -1.972 | -1.972 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | PHE | 0 | 0.030 | 0.011 | 15.593 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | PRO | 0 | -0.008 | 0.001 | 12.917 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | LEU | 0 | -0.042 | -0.013 | 14.943 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | VAL | 0 | 0.021 | 0.017 | 17.221 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ILE | 0 | 0.034 | 0.013 | 19.691 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | TRP | 0 | -0.022 | -0.007 | 21.353 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | GLN | 0 | 0.010 | -0.010 | 21.634 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | THR | 0 | -0.028 | -0.013 | 22.987 | 0.613 | 0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | GLY | 0 | 0.083 | 0.038 | 25.861 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | SER | 0 | 0.020 | 0.019 | 28.927 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | GLY | 0 | 0.047 | 0.023 | 26.605 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | THR | 0 | -0.038 | -0.045 | 26.046 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | GLN | 0 | 0.033 | 0.030 | 21.198 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | SER | 0 | 0.083 | 0.041 | 21.927 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ASN | 0 | 0.016 | 0.018 | 23.131 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | MET | 0 | -0.035 | 0.000 | 22.865 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ASN | 0 | 0.011 | -0.006 | 17.843 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | LEU | 0 | 0.001 | 0.005 | 20.786 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | ASN | 0 | -0.010 | -0.020 | 23.452 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | GLU | -1 | -0.784 | -0.872 | 19.081 | -15.444 | -15.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | VAL | 0 | -0.006 | 0.007 | 17.810 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ILE | 0 | 0.018 | 0.001 | 20.338 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | ALA | 0 | 0.004 | 0.009 | 23.488 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | ASN | 0 | -0.014 | -0.002 | 18.340 | 0.730 | 0.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ARG | 1 | 0.813 | 0.889 | 20.085 | 13.470 | 13.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ALA | 0 | 0.013 | 0.006 | 21.852 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | HIS | 0 | -0.045 | -0.024 | 22.948 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | VAL | 0 | -0.028 | -0.011 | 19.685 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | ILE | 0 | -0.055 | -0.016 | 23.117 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ASN | 0 | -0.036 | -0.018 | 25.808 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | GLY | 0 | -0.011 | 0.000 | 26.166 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | GLY | 0 | -0.002 | 0.011 | 25.014 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | LYS | 1 | 0.861 | 0.901 | 19.473 | 13.520 | 13.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | LEU | 0 | 0.024 | 0.012 | 14.704 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | GLY | 0 | 0.018 | 0.000 | 17.802 | -0.822 | -0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | GLU | -1 | -0.862 | -0.894 | 18.811 | -12.765 | -12.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | LYS | 1 | 0.924 | 0.954 | 22.503 | 10.984 | 10.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | SER | 0 | 0.016 | -0.002 | 23.971 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | ILE | 0 | -0.015 | -0.006 | 25.609 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | ILE | 0 | -0.057 | -0.016 | 27.259 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | HIS | 0 | 0.030 | 0.011 | 26.894 | -0.703 | -0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | PRO | 0 | 0.023 | 0.003 | 23.958 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | ASN | 0 | -0.030 | -0.033 | 26.529 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | ASP | -1 | -0.859 | -0.934 | 29.574 | -9.497 | -9.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | ASP | -1 | -0.848 | -0.922 | 30.692 | -9.254 | -9.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | VAL | 0 | 0.001 | 0.005 | 26.746 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | ASN | 0 | 0.006 | 0.020 | 29.345 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | LYS | 1 | 0.896 | 0.969 | 31.238 | 8.890 | 8.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | SER | 0 | -0.005 | -0.020 | 34.790 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | GLN | 0 | -0.027 | -0.014 | 32.054 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | SER | 0 | -0.003 | -0.001 | 33.025 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | SER | 0 | 0.033 | 0.023 | 29.172 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | ASN | 0 | -0.039 | -0.026 | 31.014 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | ASP | -1 | -0.688 | -0.843 | 34.337 | -8.448 | -8.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | THR | 0 | -0.030 | -0.032 | 31.034 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | TYR | 0 | 0.029 | -0.005 | 26.697 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | PRO | 0 | 0.029 | -0.002 | 31.487 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | THR | 0 | -0.023 | -0.005 | 34.695 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | ALA | 0 | 0.013 | 0.002 | 30.053 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | MET | 0 | -0.040 | -0.016 | 31.978 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | HIS | 0 | 0.008 | -0.009 | 33.327 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | ILE | 0 | -0.007 | -0.001 | 33.971 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | ALA | 0 | 0.010 | 0.005 | 31.456 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | ALA | 0 | -0.018 | -0.009 | 33.404 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | TYR | 0 | 0.032 | 0.001 | 35.971 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | LYS | 1 | 0.847 | 0.922 | 32.297 | 9.280 | 9.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | LYS | 1 | 0.797 | 0.885 | 30.494 | 9.684 | 9.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | VAL | 0 | 0.027 | 0.007 | 36.152 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | VAL | 0 | -0.041 | -0.031 | 39.662 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | GLU | -1 | -0.887 | -0.950 | 36.420 | -8.170 | -8.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | ALA | 0 | -0.013 | -0.002 | 36.575 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | THR | 0 | -0.051 | -0.049 | 37.865 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | ILE | 0 | 0.005 | -0.001 | 40.099 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | PRO | 0 | 0.026 | 0.014 | 41.806 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | ALA | 0 | -0.005 | 0.017 | 40.334 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | VAL | 0 | 0.021 | -0.001 | 42.470 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | GLU | -1 | -0.883 | -0.947 | 44.876 | -6.242 | -6.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | ARG | 1 | 0.736 | 0.848 | 42.576 | 7.126 | 7.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | LEU | 0 | 0.051 | 0.030 | 44.623 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | GLN | 0 | -0.065 | -0.039 | 47.365 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | LYS | 1 | 0.954 | 0.976 | 49.457 | 6.331 | 6.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | THR | 0 | -0.025 | -0.026 | 48.661 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | LEU | 0 | -0.018 | -0.012 | 49.323 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | ALA | 0 | -0.007 | -0.009 | 52.916 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | ALA | 0 | -0.020 | -0.004 | 54.611 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | LYS | 1 | 0.801 | 0.893 | 52.911 | 5.792 | 5.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | ALA | 0 | -0.040 | -0.012 | 56.453 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | ALA | 0 | -0.030 | -0.015 | 58.897 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | GLU | -1 | -0.837 | -0.896 | 56.958 | -5.360 | -5.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | PHE | 0 | 0.000 | -0.017 | 55.822 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | LYS | 1 | 0.845 | 0.911 | 61.455 | 4.698 | 4.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | ASP | -1 | -0.830 | -0.893 | 64.247 | -4.562 | -4.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | VAL | 0 | -0.023 | -0.008 | 62.499 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | VAL | 0 | -0.005 | 0.000 | 64.459 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | LYS | 1 | 0.808 | 0.891 | 59.101 | 5.171 | 5.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | ILE | 0 | -0.010 | 0.001 | 63.708 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | GLY | 0 | 0.030 | 0.017 | 62.535 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | ARG | 1 | 0.829 | 0.881 | 59.641 | 5.088 | 5.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | THR | 0 | -0.007 | 0.002 | 60.933 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | HIS | 0 | -0.003 | -0.021 | 59.898 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | LEU | 0 | -0.028 | -0.017 | 55.304 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | MET | 0 | 0.000 | 0.015 | 59.496 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | ASP | -1 | -0.887 | -0.945 | 63.255 | -4.799 | -4.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | ALA | 0 | -0.021 | -0.010 | 65.280 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | THR | 0 | 0.023 | 0.007 | 66.917 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | PRO | 0 | 0.010 | -0.007 | 66.925 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | LEU | 0 | -0.026 | 0.009 | 61.451 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | THR | 0 | 0.002 | -0.009 | 64.647 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | LEU | 0 | 0.018 | 0.009 | 57.522 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | GLY | 0 | 0.005 | 0.018 | 59.411 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | GLN | 0 | 0.027 | -0.003 | 60.306 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | GLU | -1 | -0.819 | -0.883 | 57.166 | -5.341 | -5.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | PHE | 0 | 0.025 | -0.008 | 52.526 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | SER | 0 | -0.050 | -0.039 | 55.821 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | GLY | 0 | 0.025 | 0.018 | 57.005 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | TYR | 0 | -0.036 | -0.044 | 51.776 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | ALA | 0 | 0.027 | 0.018 | 52.224 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | ALA | 0 | 0.008 | 0.007 | 53.850 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | GLN | 0 | -0.030 | -0.017 | 50.817 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | LEU | 0 | 0.031 | 0.012 | 47.111 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | SER | 0 | 0.001 | 0.019 | 50.001 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | PHE | 0 | 0.009 | 0.002 | 52.398 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | GLY | 0 | 0.007 | 0.004 | 48.572 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | LEU | 0 | -0.005 | -0.012 | 46.402 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | THR | 0 | -0.048 | -0.027 | 48.662 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | ALA | 0 | -0.028 | -0.007 | 48.834 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | ILE | 0 | 0.029 | 0.007 | 43.315 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | LYS | 1 | 0.882 | 0.933 | 46.415 | 6.236 | 6.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | ASN | 0 | -0.010 | -0.010 | 48.417 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | THR | 0 | -0.022 | 0.012 | 45.250 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | LEU | 0 | -0.008 | 0.009 | 43.610 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | PRO | 0 | -0.025 | -0.026 | 45.590 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | HIS | 1 | 0.808 | 0.879 | 45.321 | 6.822 | 6.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | LEU | 0 | 0.014 | 0.000 | 38.884 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | ARG | 1 | 0.841 | 0.924 | 41.173 | 6.430 | 6.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | GLN | 0 | -0.024 | -0.013 | 42.999 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | LEU | 0 | -0.028 | -0.004 | 37.787 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | ALA | 0 | 0.046 | 0.018 | 37.725 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | LEU | 0 | -0.055 | -0.025 | 34.955 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | GLY | 0 | 0.036 | -0.003 | 38.418 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | GLY | 0 | 0.026 | 0.023 | 40.080 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | THR | 0 | -0.066 | -0.059 | 37.256 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | ALA | 0 | -0.047 | -0.021 | 36.911 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | VAL | 0 | 0.019 | -0.001 | 37.976 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | GLY | 0 | 0.073 | 0.047 | 40.789 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | THR | 0 | -0.031 | -0.026 | 42.763 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | GLY | 0 | 0.057 | 0.047 | 42.048 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | LEU | 0 | -0.037 | -0.003 | 40.509 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | ASN | 0 | -0.022 | -0.018 | 38.541 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | THR | 0 | -0.011 | -0.001 | 40.110 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | PRO | 0 | 0.011 | 0.014 | 41.461 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | LYS | 1 | 0.986 | 0.983 | 44.610 | 6.044 | 6.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | GLY | 0 | 0.027 | 0.012 | 47.345 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | TYR | 0 | 0.018 | 0.004 | 36.876 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | ASP | -1 | -0.819 | -0.917 | 42.195 | -6.963 | -6.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | VAL | 0 | -0.025 | 0.006 | 43.173 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | LYS | 1 | 0.882 | 0.949 | 42.807 | 6.735 | 6.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | VAL | 0 | 0.003 | -0.005 | 37.498 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | ALA | 0 | 0.018 | 0.013 | 39.677 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | GLU | -1 | -0.865 | -0.932 | 41.781 | -6.701 | -6.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | TYR | 0 | -0.105 | -0.083 | 38.705 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | ILE | 0 | 0.019 | 0.012 | 36.206 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | ALA | 0 | 0.003 | 0.026 | 38.492 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | LYS | 1 | 0.915 | 0.964 | 41.062 | 7.298 | 7.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | PHE | 0 | -0.056 | -0.044 | 35.775 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | THR | 0 | -0.026 | -0.029 | 35.479 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | GLY | 0 | 0.009 | 0.023 | 37.691 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | LEU | 0 | -0.009 | 0.007 | 38.039 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | PRO | 0 | -0.004 | 0.006 | 41.822 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | PHE | 0 | 0.000 | -0.005 | 38.087 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | ILE | 0 | -0.026 | -0.012 | 43.017 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | THR | 0 | 0.026 | 0.001 | 43.120 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | ALA | 0 | -0.019 | -0.008 | 42.933 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | GLU | -1 | -0.870 | -0.920 | 44.818 | -6.204 | -6.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | ASN | 0 | 0.001 | -0.003 | 46.878 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | LYS | 1 | 0.853 | 0.934 | 42.402 | 6.915 | 6.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | PHE | 0 | 0.029 | 0.012 | 42.414 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | GLU | -1 | -0.841 | -0.903 | 43.010 | -7.192 | -7.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | ALA | 0 | 0.033 | 0.028 | 40.822 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | LEU | 0 | -0.067 | -0.020 | 37.714 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | ALA | 0 | 0.058 | 0.027 | 38.336 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | THR | 0 | -0.049 | -0.024 | 40.722 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | HIS | 0 | 0.034 | -0.008 | 35.759 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | ASP | -1 | -0.803 | -0.907 | 39.628 | -7.167 | -7.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | ALA | 0 | -0.011 | 0.002 | 41.458 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | ILE | 0 | -0.022 | -0.007 | 36.110 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | VAL | 0 | 0.008 | -0.006 | 39.484 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | GLU | -1 | -0.853 | -0.905 | 41.375 | -6.567 | -6.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | THR | 0 | 0.020 | -0.015 | 41.166 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | HIS | 0 | -0.029 | -0.002 | 37.104 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | GLY | 0 | 0.033 | 0.025 | 40.735 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | ALA | 0 | -0.005 | 0.001 | 43.975 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | LEU | 0 | -0.011 | -0.009 | 38.080 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | LYS | 1 | 0.935 | 0.976 | 41.322 | 6.894 | 6.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | GLN | 0 | -0.024 | -0.005 | 42.619 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | VAL | 0 | 0.010 | 0.012 | 43.351 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | ALA | 0 | 0.013 | 0.016 | 40.965 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | MET | 0 | -0.013 | -0.014 | 42.273 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | SER | 0 | -0.052 | -0.028 | 45.575 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | LEU | 0 | 0.039 | 0.000 | 42.415 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | PHE | 0 | -0.012 | 0.000 | 42.264 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | LYS | 1 | 0.803 | 0.892 | 45.125 | 5.767 | 5.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | ILE | 0 | 0.022 | 0.016 | 47.939 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | ALA | 0 | 0.036 | 0.020 | 44.603 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | ASN | 0 | 0.003 | -0.003 | 46.620 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | ASP | -1 | -0.759 | -0.854 | 48.007 | -5.656 | -5.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | ILE | 0 | 0.014 | 0.015 | 48.812 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | ARG | 1 | 0.890 | 0.943 | 42.723 | 6.780 | 6.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | LEU | 0 | -0.030 | -0.006 | 49.095 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | LEU | 0 | 0.025 | 0.019 | 52.245 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | ALA | 0 | 0.019 | 0.016 | 50.479 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | SER | 0 | -0.050 | -0.025 | 51.527 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | GLY | 0 | 0.011 | -0.001 | 52.087 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 303 | PRO | 0 | 0.003 | 0.003 | 51.937 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 304 | ARG | 1 | 0.934 | 0.950 | 54.584 | 5.332 | 5.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 305 | SER | 0 | -0.019 | -0.013 | 55.564 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 306 | GLY | 0 | 0.044 | 0.023 | 55.344 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 307 | ILE | 0 | -0.023 | 0.014 | 55.882 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 308 | GLY | 0 | 0.049 | 0.034 | 55.791 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 309 | GLU | -1 | -0.756 | -0.869 | 56.816 | -5.063 | -5.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 310 | ILE | 0 | -0.028 | -0.011 | 52.362 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 311 | LEU | 0 | -0.032 | -0.010 | 53.673 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 312 | ILE | 0 | 0.033 | -0.005 | 47.344 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 313 | PRO | 0 | 0.009 | 0.008 | 46.154 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 314 | GLU | -1 | -0.959 | -0.974 | 46.444 | -6.199 | -6.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 315 | ASN | 0 | -0.047 | -0.021 | 41.511 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 316 | GLU | -1 | -0.853 | -0.916 | 38.690 | -7.534 | -7.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 317 | PRO | 0 | -0.017 | -0.013 | 40.135 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 318 | GLY | 0 | 0.028 | 0.016 | 40.282 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 319 | SER | 0 | -0.055 | -0.043 | 40.784 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 320 | SER | 0 | 0.013 | 0.014 | 37.876 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 321 | ILE | 0 | -0.013 | -0.004 | 40.025 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 322 | MET | 0 | -0.019 | -0.011 | 43.124 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 323 | PRO | 0 | 0.030 | 0.000 | 45.697 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 324 | GLY | 0 | 0.014 | 0.005 | 46.227 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 325 | LYS | 1 | 0.890 | 0.957 | 45.239 | 6.637 | 6.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 326 | VAL | 0 | 0.047 | 0.037 | 44.738 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 327 | ASN | 0 | -0.031 | -0.010 | 41.671 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 328 | PRO | 0 | 0.042 | 0.033 | 44.262 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 329 | THR | 0 | 0.008 | -0.025 | 39.370 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 330 | GLN | 0 | 0.086 | 0.060 | 38.838 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 331 | CYS | 0 | -0.019 | -0.007 | 41.353 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 332 | GLU | -1 | -0.900 | -0.952 | 39.701 | -7.203 | -7.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 333 | ALA | 0 | 0.015 | 0.011 | 36.896 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 334 | MET | 0 | -0.002 | 0.011 | 37.818 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 335 | THR | 0 | -0.067 | -0.051 | 40.335 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 336 | MET | 0 | -0.026 | -0.011 | 35.417 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 337 | VAL | 0 | 0.004 | 0.005 | 34.685 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 338 | ALA | 0 | -0.012 | -0.011 | 36.716 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 339 | ALA | 0 | -0.002 | -0.002 | 38.067 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 340 | GLN | 0 | -0.036 | -0.016 | 31.948 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 341 | VAL | 0 | 0.014 | 0.008 | 35.488 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 342 | LEU | 0 | 0.019 | 0.005 | 37.388 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 343 | GLY | 0 | 0.037 | 0.031 | 35.820 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 344 | ASN | 0 | 0.002 | 0.000 | 32.462 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 345 | ASP | -1 | -0.817 | -0.916 | 35.332 | -7.330 | -7.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 346 | THR | 0 | -0.030 | -0.009 | 37.873 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 347 | THR | 0 | -0.043 | -0.028 | 32.252 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 348 | ILE | 0 | -0.031 | -0.016 | 34.856 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 349 | SER | 0 | 0.006 | -0.003 | 37.001 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 350 | PHE | 0 | -0.043 | -0.008 | 35.621 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 351 | ALA | 0 | 0.019 | 0.015 | 34.548 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 352 | GLY | 0 | 0.032 | 0.006 | 36.418 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 353 | SER | 0 | -0.068 | -0.041 | 39.408 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 354 | GLN | 0 | -0.069 | -0.031 | 37.017 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 355 | GLY | 0 | 0.003 | -0.002 | 37.890 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 356 | HIS | 0 | -0.024 | -0.010 | 36.924 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 357 | PHE | 0 | -0.010 | -0.010 | 39.888 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 358 | GLU | -1 | -0.891 | -0.947 | 40.903 | -7.255 | -7.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 359 | LEU | 0 | -0.085 | -0.048 | 33.770 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 360 | ASN | 0 | 0.019 | 0.018 | 35.732 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 361 | VAL | 0 | -0.055 | -0.032 | 32.074 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 362 | PHE | 0 | 0.038 | 0.009 | 31.595 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 363 | LYS | 1 | 0.819 | 0.919 | 30.945 | 8.732 | 8.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 364 | PRO | 0 | 0.011 | -0.001 | 26.341 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 365 | VAL | 0 | 0.007 | 0.014 | 28.488 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 366 | MET | 0 | -0.010 | 0.008 | 29.558 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 367 | ALA | 0 | 0.029 | 0.019 | 29.384 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 368 | ALA | 0 | 0.004 | -0.004 | 26.951 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 369 | ASN | 0 | -0.048 | -0.032 | 28.840 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 370 | PHE | 0 | 0.036 | 0.024 | 31.699 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 371 | LEU | 0 | 0.006 | -0.003 | 29.507 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 372 | GLN | 0 | 0.018 | 0.022 | 28.275 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 373 | SER | 0 | -0.001 | -0.027 | 31.231 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 374 | ALA | 0 | 0.007 | 0.007 | 35.011 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 375 | GLN | 0 | -0.014 | 0.008 | 30.530 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 376 | LEU | 0 | 0.031 | 0.008 | 30.845 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 377 | ILE | 0 | 0.005 | 0.002 | 34.427 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 378 | ALA | 0 | 0.030 | 0.016 | 36.489 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 379 | ASP | -1 | -0.837 | -0.912 | 32.740 | -8.865 | -8.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 380 | VAL | 0 | -0.024 | -0.010 | 36.162 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 381 | CYS | 0 | -0.041 | -0.019 | 38.128 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 382 | ILE | 0 | -0.002 | -0.001 | 37.986 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 383 | SER | 0 | -0.033 | -0.031 | 37.475 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 384 | PHE | 0 | 0.013 | -0.011 | 39.581 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 385 | ASP | -1 | -0.777 | -0.859 | 42.687 | -6.394 | -6.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 386 | GLU | -1 | -0.893 | -0.923 | 41.227 | -6.931 | -6.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 387 | HIS | 0 | 0.017 | 0.015 | 38.819 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 388 | CYS | 0 | -0.057 | -0.035 | 43.525 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 389 | ALA | 0 | -0.007 | -0.004 | 46.285 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 390 | THR | 0 | 0.000 | -0.012 | 47.314 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 391 | GLY | 0 | 0.004 | 0.001 | 49.191 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 392 | ILE | 0 | -0.040 | -0.004 | 49.798 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 393 | GLN | 0 | -0.008 | -0.017 | 52.610 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 394 | PRO | 0 | 0.017 | 0.024 | 56.252 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 395 | ASN | 0 | -0.031 | -0.022 | 58.161 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 396 | THR | 0 | 0.030 | 0.001 | 59.992 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 397 | PRO | 0 | 0.010 | 0.003 | 62.949 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 398 | ARG | 1 | 0.831 | 0.925 | 60.090 | 5.109 | 5.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 399 | ILE | 0 | 0.010 | -0.005 | 60.378 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 400 | GLN | 0 | -0.033 | -0.026 | 63.800 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 401 | HIS | 0 | 0.001 | 0.006 | 65.868 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 402 | LEU | 0 | -0.048 | -0.024 | 61.510 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 403 | LEU | 0 | -0.058 | -0.009 | 65.866 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 404 | ASP | -1 | -0.835 | -0.918 | 68.088 | -4.305 | -4.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 405 | SER | 0 | -0.070 | -0.047 | 68.126 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 406 | SER | 0 | -0.023 | 0.007 | 68.324 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 407 | LEU | 0 | 0.064 | 0.014 | 70.021 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 408 | MET | 0 | -0.028 | -0.017 | 69.299 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 409 | LEU | 0 | 0.059 | 0.026 | 71.397 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 410 | VAL | 0 | -0.007 | 0.002 | 73.550 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 411 | THR | 0 | -0.031 | -0.025 | 72.921 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 412 | ALA | 0 | 0.000 | 0.011 | 75.584 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 413 | LEU | 0 | 0.015 | -0.002 | 77.671 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 414 | ASN | 0 | 0.013 | 0.002 | 76.136 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 415 | THR | 0 | -0.043 | -0.027 | 79.705 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 416 | HIS | 1 | 0.854 | 0.944 | 81.602 | 3.835 | 3.835 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 417 | ILE | 0 | 0.054 | 0.039 | 82.762 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 418 | GLY | 0 | 0.032 | 0.033 | 83.338 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 419 | TYR | 0 | 0.031 | 0.001 | 75.090 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 420 | GLU | -1 | -0.894 | -0.962 | 79.983 | -3.774 | -3.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 421 | ASN | 0 | -0.055 | -0.027 | 82.037 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 422 | ALA | 0 | 0.068 | 0.039 | 78.610 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 423 | ALA | 0 | 0.008 | -0.001 | 77.786 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 424 | LYS | 1 | 0.854 | 0.932 | 78.809 | 3.694 | 3.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 425 | ILE | 0 | 0.024 | 0.041 | 79.723 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 426 | ALA | 0 | 0.051 | 0.023 | 75.131 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 427 | LYS | 1 | 0.907 | 0.946 | 75.975 | 4.050 | 4.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 428 | THR | 0 | -0.041 | -0.023 | 77.442 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 429 | ALA | 0 | 0.014 | 0.013 | 77.036 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 430 | HIS | 0 | 0.001 | -0.005 | 70.101 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 431 | LYS | 1 | 0.850 | 0.932 | 74.874 | 3.835 | 3.835 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 432 | ASN | 0 | -0.071 | -0.056 | 77.214 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 433 | GLY | 0 | -0.008 | 0.015 | 75.205 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 434 | THR | 0 | -0.053 | -0.037 | 76.214 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 435 | THR | 0 | -0.022 | -0.059 | 76.833 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 436 | LEU | 0 | -0.011 | -0.018 | 75.052 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 437 | ARG | 1 | 0.817 | 0.871 | 78.889 | 3.786 | 3.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 438 | GLU | -1 | -0.827 | -0.876 | 80.654 | -3.829 | -3.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 439 | GLU | -1 | -0.719 | -0.827 | 80.900 | -3.741 | -3.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 440 | ALA | 0 | -0.045 | -0.027 | 82.832 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 441 | ILE | 0 | -0.027 | -0.003 | 84.500 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 442 | ASN | 0 | -0.050 | -0.039 | 85.106 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 443 | LEU | 0 | -0.064 | -0.033 | 83.806 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 444 | GLY | 0 | -0.012 | 0.000 | 88.149 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 445 | LEU | 0 | -0.065 | -0.026 | 85.127 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 446 | VAL | 0 | -0.022 | -0.018 | 84.011 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 447 | SER | 0 | -0.021 | -0.012 | 87.504 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 448 | ALA | 0 | 0.024 | -0.013 | 87.342 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 449 | GLU | -1 | -0.850 | -0.898 | 86.760 | -3.509 | -3.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 450 | ASP | -1 | -0.830 | -0.922 | 86.689 | -3.579 | -3.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 451 | PHE | 0 | 0.005 | -0.006 | 79.107 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 452 | ASP | -1 | -0.768 | -0.850 | 82.072 | -3.818 | -3.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 453 | LYS | 1 | 0.782 | 0.897 | 82.279 | 3.547 | 3.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 454 | TRP | 0 | -0.021 | -0.023 | 81.586 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 455 | VAL | 0 | -0.046 | -0.018 | 76.981 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 456 | VAL | 0 | 0.047 | 0.038 | 76.604 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 457 | PRO | 0 | 0.002 | -0.024 | 71.879 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 458 | ALA | 0 | 0.005 | -0.001 | 71.958 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 459 | ASP | -1 | -0.860 | -0.934 | 73.018 | -4.083 | -4.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 460 | MET | 0 | -0.113 | -0.048 | 72.275 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 461 | VAL | 0 | -0.031 | 0.012 | 68.379 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 462 | GLY | 0 | 0.013 | 0.002 | 69.388 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 463 | SER | 0 | -0.049 | -0.017 | 71.833 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 464 | LEU | 0 | -0.004 | -0.014 | 74.943 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 465 | LYS | 0 | -0.005 | 0.022 | 77.127 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |