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: 19Q5Z
Calculation Name: 6GIO-C-Xray547
Preferred Name:
Target Type:
Ligand Name: pyridoxal-5'-phosphate | 1,2-ethanediol
Ligand 3-letter code: PLP | EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 6GIO
Chain ID: C
UniProt ID: Q06K28
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 | 436 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7414472.255673 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7252421.524062 |
| FMO2-HF: Total energy | -162050.731611 |
| FMO2-MP2: Total energy | -162525.772995 |
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:2:GLN)
Summations of interaction energy for
fragment #1(A:2:GLN)
| 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. |
| -53.7 | -51.958 | 0.008 | -0.767 | -0.983 | -0.002 |
Interaction energy analysis for fragmet #1(A:2:GLN)
| 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 | 4 | PRO | 0 | 0.010 | 0.016 | 3.525 | -7.959 | -6.217 | 0.008 | -0.767 | -0.983 | -0.002 |
| 4 | A | 5 | LEU | 0 | -0.004 | -0.002 | 5.572 | 3.759 | 3.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 6 | SER | 0 | 0.050 | 0.028 | 8.176 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | LEU | 0 | -0.010 | -0.023 | 11.542 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | ARG | 1 | 0.967 | 1.001 | 13.854 | 16.338 | 16.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | GLU | -1 | -0.796 | -0.877 | 11.441 | -22.591 | -22.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | ARG | 1 | 0.877 | 0.933 | 9.197 | 26.496 | 26.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | ASP | -1 | -0.752 | -0.845 | 13.067 | -14.804 | -14.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | ALA | 0 | 0.012 | -0.002 | 16.303 | 0.773 | 0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | ARG | 1 | 0.792 | 0.881 | 10.096 | 26.262 | 26.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | VAL | 0 | -0.051 | -0.022 | 14.778 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | ILE | 0 | -0.046 | -0.003 | 17.604 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | ALA | 0 | 0.020 | 0.004 | 20.747 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | GLU | -1 | -0.799 | -0.895 | 23.971 | -12.584 | -12.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | ILE | 0 | -0.015 | -0.012 | 26.017 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | GLY | 0 | -0.022 | 0.001 | 26.701 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | ARG | 1 | 0.694 | 0.831 | 20.144 | 14.237 | 14.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | LEU | 0 | 0.051 | 0.030 | 26.908 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | ARG | 1 | 0.785 | 0.869 | 21.058 | 13.881 | 13.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | PHE | 0 | 0.110 | 0.040 | 26.955 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | SER | 0 | 0.003 | 0.012 | 25.879 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | PRO | 0 | -0.030 | -0.020 | 20.643 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | LEU | 0 | -0.004 | 0.027 | 20.371 | -0.885 | -0.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | SER | 0 | -0.004 | -0.007 | 17.439 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | LEU | 0 | -0.016 | -0.014 | 18.914 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | ILE | 0 | -0.030 | -0.025 | 15.800 | -0.685 | -0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | GLY | 0 | -0.012 | -0.003 | 18.895 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | GLY | 0 | 0.032 | 0.022 | 22.529 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | LYS | 1 | 0.882 | 0.938 | 26.195 | 11.586 | 11.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | GLY | 0 | 0.054 | 0.048 | 29.165 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | ASN | 0 | -0.029 | -0.025 | 32.213 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | ARG | 1 | 0.800 | 0.874 | 28.871 | 10.394 | 10.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | LEU | 0 | -0.002 | 0.003 | 25.381 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | ILE | 0 | -0.057 | -0.024 | 20.810 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | GLU | -1 | -0.724 | -0.838 | 19.362 | -15.158 | -15.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | GLU | -1 | -0.840 | -0.929 | 12.580 | -24.313 | -24.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | GLY | 0 | -0.017 | -0.010 | 15.834 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | GLY | 0 | -0.034 | -0.019 | 16.676 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | ARG | 1 | 0.797 | 0.891 | 19.983 | 13.897 | 13.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | SER | 0 | 0.007 | -0.002 | 22.608 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | ILE | 0 | 0.005 | 0.011 | 24.766 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | LEU | 0 | 0.013 | 0.017 | 27.688 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | ASP | -1 | -0.774 | -0.852 | 30.033 | -10.287 | -10.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | LEU | 0 | -0.008 | -0.011 | 31.682 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | SER | 0 | -0.001 | -0.023 | 31.354 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | GLY | 0 | 0.058 | 0.034 | 33.222 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | SER | 0 | -0.056 | -0.048 | 29.542 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | ALA | 0 | 0.020 | 0.006 | 31.342 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | GLY | 0 | 0.009 | -0.011 | 34.426 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | PRO | 0 | -0.017 | -0.012 | 32.828 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | ALA | 0 | 0.028 | 0.042 | 31.959 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | ALA | 0 | 0.029 | 0.000 | 34.050 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | LEU | 0 | -0.027 | -0.011 | 36.573 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | GLY | 0 | 0.021 | 0.015 | 33.541 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | TYR | 0 | -0.055 | -0.056 | 28.560 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | GLY | 0 | -0.016 | -0.016 | 30.192 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | HIS | 0 | 0.044 | 0.031 | 30.815 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | PRO | 0 | 0.041 | 0.001 | 34.669 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | ALA | 0 | 0.022 | 0.020 | 36.418 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | ILE | 0 | 0.020 | 0.010 | 33.732 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | VAL | 0 | -0.035 | -0.014 | 31.579 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | GLU | -1 | -0.821 | -0.909 | 34.066 | -7.979 | -7.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | ALA | 0 | -0.018 | -0.008 | 37.347 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | VAL | 0 | 0.007 | -0.005 | 31.558 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | GLU | -1 | -0.876 | -0.933 | 31.717 | -9.883 | -9.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | LYS | 1 | 0.835 | 0.913 | 34.051 | 7.706 | 7.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | SER | 0 | -0.008 | -0.015 | 36.591 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | VAL | 0 | -0.038 | -0.022 | 30.725 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | ARG | 1 | 0.768 | 0.882 | 31.660 | 9.384 | 9.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | ASP | -1 | -0.946 | -0.963 | 35.351 | -7.640 | -7.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | MET | 0 | -0.011 | 0.012 | 33.221 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ALA | 0 | 0.033 | 0.023 | 38.298 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | GLY | 0 | -0.023 | -0.020 | 40.367 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | ALA | 0 | 0.006 | -0.024 | 36.457 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | SER | 0 | -0.041 | -0.049 | 38.293 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | LEU | 0 | 0.012 | 0.025 | 41.044 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | LEU | 0 | -0.041 | -0.014 | 42.546 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | LEU | 0 | -0.058 | -0.015 | 42.350 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | TYR | 0 | -0.007 | -0.017 | 42.728 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | PRO | 0 | 0.019 | 0.010 | 45.384 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | ASN | 0 | -0.005 | 0.001 | 42.881 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | GLU | -1 | -0.840 | -0.918 | 45.545 | -6.547 | -6.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | ALA | 0 | 0.000 | 0.002 | 42.141 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | ALA | 0 | 0.022 | 0.003 | 43.520 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | VAL | 0 | -0.014 | -0.005 | 44.977 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | SER | 0 | 0.045 | 0.008 | 47.184 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | LEU | 0 | -0.056 | -0.014 | 42.664 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | ALA | 0 | -0.013 | -0.009 | 46.724 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | GLU | -1 | -0.909 | -0.953 | 49.264 | -5.968 | -5.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | ASP | -1 | -0.812 | -0.884 | 47.837 | -6.535 | -6.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | LEU | 0 | -0.013 | -0.011 | 45.470 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | LEU | 0 | -0.011 | -0.002 | 49.756 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | ARG | 1 | 0.778 | 0.884 | 50.427 | 6.344 | 6.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | ILE | 0 | -0.015 | -0.012 | 48.094 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | THR | 0 | -0.026 | 0.003 | 51.184 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | PRO | 0 | 0.002 | 0.017 | 53.420 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | GLY | 0 | 0.069 | 0.017 | 56.632 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | ASN | 0 | -0.045 | -0.021 | 59.067 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | GLY | 0 | 0.021 | 0.012 | 61.625 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | GLU | -1 | -0.833 | -0.913 | 60.726 | -5.372 | -5.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | ARG | 1 | 0.866 | 0.940 | 55.373 | 5.675 | 5.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | ARG | 1 | 0.783 | 0.882 | 53.424 | 5.616 | 5.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | VAL | 0 | 0.020 | 0.005 | 47.559 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | TRP | 0 | -0.012 | 0.009 | 42.446 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | PHE | 0 | 0.023 | -0.014 | 42.421 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | GLY | 0 | -0.005 | -0.003 | 40.644 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | HIS | 0 | -0.013 | -0.005 | 35.120 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | SER | 0 | -0.025 | -0.031 | 35.766 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | GLY | 0 | 0.060 | 0.017 | 37.562 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | SER | 0 | 0.042 | 0.022 | 37.045 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | ASP | -1 | -0.706 | -0.826 | 38.528 | -8.026 | -8.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | ALA | 0 | 0.022 | 0.021 | 41.030 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | ASN | 0 | 0.014 | -0.032 | 43.414 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | ASP | -1 | -0.949 | -0.954 | 43.046 | -7.139 | -7.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | CYS | 0 | -0.049 | -0.028 | 44.894 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | ALA | 0 | 0.045 | 0.032 | 46.781 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | VAL | 0 | 0.013 | 0.008 | 47.715 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ARG | 1 | 0.820 | 0.918 | 46.508 | 6.861 | 6.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | VAL | 0 | 0.004 | 0.000 | 50.524 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | LEU | 0 | 0.020 | 0.012 | 52.225 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | THR | 0 | -0.045 | -0.019 | 53.315 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | ALA | 0 | -0.045 | -0.009 | 54.671 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | ALA | 0 | -0.004 | 0.005 | 56.541 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | THR | 0 | -0.036 | -0.052 | 58.343 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | LYS | 1 | 0.896 | 0.955 | 59.855 | 5.259 | 5.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | ARG | 1 | 0.825 | 0.940 | 59.997 | 5.152 | 5.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | SER | 0 | 0.001 | -0.014 | 57.336 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | ARG | 1 | 0.844 | 0.926 | 56.182 | 5.099 | 5.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | ILE | 0 | -0.025 | -0.017 | 52.152 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | ILE | 0 | 0.022 | 0.023 | 55.561 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | SER | 0 | 0.002 | -0.012 | 49.906 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | PHE | 0 | 0.032 | 0.024 | 50.537 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | ILE | 0 | 0.003 | 0.008 | 49.383 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | GLY | 0 | -0.015 | -0.029 | 46.153 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | SER | 0 | -0.010 | -0.021 | 45.357 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | TYR | 0 | -0.043 | -0.043 | 36.577 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | HIS | 0 | 0.004 | -0.006 | 42.716 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | GLY | 0 | -0.019 | -0.022 | 39.780 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | ASN | 0 | 0.003 | -0.003 | 34.646 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | LEU | 0 | 0.005 | 0.011 | 35.924 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | THR | 0 | 0.013 | -0.001 | 39.281 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | GLY | 0 | 0.017 | 0.019 | 42.197 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | SER | 0 | -0.030 | -0.035 | 41.556 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | MET | 0 | 0.030 | 0.025 | 40.134 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | GLY | 0 | 0.011 | 0.015 | 42.944 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | ILE | 0 | 0.012 | -0.001 | 46.371 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | SER | 0 | -0.021 | -0.007 | 43.936 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | GLY | 0 | 0.027 | 0.021 | 45.894 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | HIS | 0 | -0.021 | -0.003 | 40.458 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | THR | 0 | 0.010 | -0.005 | 42.176 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | ALA | 0 | 0.018 | 0.019 | 37.716 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | MET | 0 | -0.033 | -0.016 | 38.671 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | THR | 0 | -0.054 | -0.031 | 41.075 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | HIS | 0 | -0.009 | 0.021 | 37.974 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | THR | 0 | -0.046 | -0.031 | 40.879 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | LEU | 0 | -0.034 | -0.015 | 43.402 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | PRO | 0 | 0.029 | 0.012 | 46.844 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | ARG | 1 | 0.940 | 0.979 | 48.748 | 6.343 | 6.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | PRO | 0 | -0.018 | -0.026 | 50.276 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | GLY | 0 | 0.004 | -0.001 | 53.916 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | VAL | 0 | -0.018 | 0.002 | 50.797 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | LEU | 0 | -0.017 | 0.000 | 54.066 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | LEU | 0 | -0.012 | -0.007 | 49.784 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | LEU | 0 | 0.045 | 0.020 | 53.758 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | PRO | 0 | 0.016 | 0.000 | 53.767 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | TYR | 0 | 0.006 | -0.009 | 51.354 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | PRO | 0 | -0.043 | -0.015 | 53.578 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | ASP | -1 | -0.793 | -0.904 | 51.034 | -6.389 | -6.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | PRO | 0 | -0.005 | -0.015 | 53.330 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | PHE | 0 | -0.040 | -0.001 | 49.714 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | ARG | 1 | 0.741 | 0.846 | 47.800 | 6.696 | 6.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | PRO | 0 | 0.026 | 0.028 | 54.117 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | ARG | 1 | 0.914 | 0.947 | 51.038 | 6.278 | 6.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | PHE | 0 | 0.008 | -0.004 | 55.593 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | SER | 0 | -0.016 | -0.016 | 58.739 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | ALA | 0 | 0.056 | 0.017 | 60.483 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | GLU | -1 | -0.844 | -0.911 | 61.398 | -5.060 | -5.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | ALA | 0 | 0.039 | 0.021 | 62.477 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | VAL | 0 | -0.014 | -0.007 | 57.868 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | LEU | 0 | -0.011 | -0.009 | 61.037 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | GLU | -1 | -0.936 | -0.954 | 63.427 | -4.718 | -4.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | LEU | 0 | -0.024 | -0.013 | 59.520 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | LEU | 0 | -0.005 | 0.007 | 60.434 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | ASP | -1 | -0.840 | -0.925 | 62.952 | -4.807 | -4.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | TYR | 0 | -0.003 | -0.003 | 65.866 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | HIS | 0 | -0.047 | -0.018 | 61.257 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | PHE | 0 | -0.032 | -0.026 | 62.288 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | ALA | 0 | -0.009 | -0.005 | 66.185 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | THR | 0 | -0.050 | -0.039 | 67.002 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | SER | 0 | -0.014 | 0.001 | 63.261 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | CYS | 0 | -0.056 | -0.041 | 61.009 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | PRO | 0 | 0.045 | 0.044 | 63.364 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | PRO | 0 | 0.043 | 0.029 | 64.053 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | GLU | -1 | -0.871 | -0.958 | 64.019 | -4.856 | -4.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | GLN | 0 | -0.009 | -0.006 | 62.983 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | VAL | 0 | -0.025 | -0.011 | 58.544 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | ALA | 0 | -0.034 | -0.002 | 56.698 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | ALA | 0 | 0.004 | -0.012 | 54.867 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | VAL | 0 | 0.015 | 0.008 | 55.586 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | PHE | 0 | -0.024 | -0.010 | 48.811 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | ILE | 0 | 0.022 | 0.002 | 51.928 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | GLU | -1 | -0.746 | -0.844 | 45.364 | -7.209 | -7.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | PRO | 0 | -0.002 | -0.002 | 48.461 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | ILE | 0 | 0.009 | -0.012 | 46.897 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | LEU | 0 | -0.057 | 0.010 | 46.597 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | SER | 0 | 0.032 | -0.030 | 42.071 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | ASP | -1 | -0.858 | -0.931 | 38.068 | -8.383 | -8.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | GLY | 0 | 0.026 | 0.012 | 41.213 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | GLY | 0 | -0.030 | -0.027 | 43.496 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | LEU | 0 | 0.008 | -0.001 | 41.132 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | VAL | 0 | -0.029 | 0.006 | 45.237 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | VAL | 0 | -0.009 | -0.002 | 48.900 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | PRO | 0 | 0.030 | 0.024 | 51.406 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | PRO | 0 | -0.022 | -0.018 | 54.608 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | PRO | 0 | 0.036 | 0.003 | 58.213 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | ALA | 0 | 0.053 | 0.029 | 60.005 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | PHE | 0 | -0.009 | 0.005 | 55.866 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | LEU | 0 | 0.020 | 0.000 | 53.838 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | GLU | -1 | -0.895 | -0.932 | 58.350 | -5.110 | -5.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | ALA | 0 | 0.032 | 0.015 | 61.361 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | LEU | 0 | -0.026 | -0.018 | 56.597 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | GLN | 0 | 0.037 | 0.009 | 59.562 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | ASP | -1 | -0.836 | -0.906 | 60.906 | -4.974 | -4.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | ARG | 1 | 0.765 | 0.876 | 63.721 | 4.947 | 4.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | CYS | 0 | -0.021 | -0.007 | 60.842 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | ARG | 1 | 0.885 | 0.911 | 60.150 | 5.323 | 5.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | LYS | 1 | 0.853 | 0.929 | 64.272 | 4.802 | 4.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | HIS | 0 | -0.002 | 0.006 | 65.660 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | GLY | 0 | 0.009 | 0.001 | 64.880 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | ILE | 0 | -0.092 | -0.015 | 59.416 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | LEU | 0 | -0.030 | -0.013 | 57.568 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | VAL | 0 | 0.008 | -0.003 | 56.718 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | VAL | 0 | -0.015 | -0.009 | 50.765 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | VAL | 0 | 0.016 | 0.006 | 50.027 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | ASP | -1 | -0.810 | -0.895 | 44.950 | -7.283 | -7.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | GLU | -1 | -0.725 | -0.879 | 46.453 | -6.585 | -6.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | VAL | 0 | -0.079 | -0.029 | 40.246 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | LYS | 1 | 0.754 | 0.866 | 37.301 | 8.237 | 8.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | VAL | 0 | 0.039 | -0.006 | 41.702 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | GLY | 0 | 0.087 | 0.050 | 44.532 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | LEU | 0 | -0.052 | -0.029 | 42.334 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | GLY | 0 | 0.004 | 0.000 | 44.565 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | ARG | 1 | 0.827 | 0.901 | 38.257 | 8.156 | 8.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | THR | 0 | 0.027 | -0.003 | 44.853 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | GLY | 0 | 0.010 | 0.013 | 47.956 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | LEU | 0 | -0.023 | -0.004 | 50.292 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | MET | 0 | -0.030 | -0.008 | 48.815 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | HIS | 0 | -0.012 | -0.033 | 48.648 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | CYS | 0 | -0.050 | -0.004 | 48.409 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | PHE | 0 | 0.036 | -0.012 | 50.480 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | GLN | 0 | -0.018 | -0.011 | 53.497 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | HIS | 0 | -0.028 | -0.025 | 51.524 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | GLU | -1 | -0.916 | -0.946 | 54.171 | -5.793 | -5.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | GLY | 0 | 0.018 | 0.019 | 57.184 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | LEU | 0 | -0.058 | -0.018 | 54.953 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | GLU | -1 | -0.947 | -0.970 | 58.259 | -5.157 | -5.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | PRO | 0 | -0.009 | 0.005 | 54.548 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | ASP | -1 | -0.853 | -0.898 | 57.146 | -5.366 | -5.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | MET | 0 | -0.061 | -0.042 | 51.379 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | VAL | 0 | -0.002 | 0.012 | 49.002 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | VAL | 0 | -0.009 | 0.006 | 44.759 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | PHE | 0 | 0.038 | 0.012 | 43.930 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | GLY | 0 | 0.038 | -0.009 | 40.186 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | LYS | 1 | 0.926 | 0.968 | 36.315 | 8.485 | 8.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | GLY | 0 | 0.035 | 0.042 | 36.854 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | LEU | 0 | 0.009 | -0.013 | 38.574 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | GLY | 0 | 0.037 | 0.023 | 36.409 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | GLY | 0 | -0.020 | -0.013 | 35.486 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | GLY | 0 | -0.011 | -0.006 | 31.791 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | LEU | 0 | -0.052 | -0.019 | 30.874 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | PRO | 0 | -0.033 | -0.028 | 31.125 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | LEU | 0 | -0.023 | -0.004 | 33.967 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | SER | 0 | -0.084 | -0.039 | 37.779 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | ALA | 0 | 0.029 | 0.001 | 40.801 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | VAL | 0 | 0.008 | 0.010 | 44.554 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | VAL | 0 | 0.016 | 0.017 | 47.852 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | GLY | 0 | 0.060 | 0.025 | 50.958 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | PRO | 0 | 0.019 | 0.016 | 54.154 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | GLN | 0 | -0.015 | -0.019 | 57.095 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | TRP | 0 | -0.002 | -0.003 | 57.987 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | VAL | 0 | -0.011 | -0.005 | 54.501 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | MET | 0 | -0.053 | -0.030 | 50.117 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | ASP | -1 | -0.852 | -0.932 | 53.522 | -5.848 | -5.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | HIS | 0 | -0.054 | -0.015 | 54.926 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | ALA | 0 | 0.009 | -0.008 | 54.817 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | PRO | 0 | 0.010 | 0.013 | 53.206 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | ALA | 0 | -0.020 | -0.028 | 49.260 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | PHE | 0 | 0.028 | 0.034 | 49.119 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | VAL | 0 | 0.021 | -0.011 | 45.032 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | LEU | 0 | 0.009 | 0.025 | 44.121 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | GLN | 0 | 0.024 | 0.003 | 38.249 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | THR | 0 | 0.014 | 0.011 | 37.504 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | THR | 0 | 0.020 | 0.017 | 34.319 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | ALA | 0 | 0.013 | 0.019 | 37.597 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | GLY | 0 | 0.050 | 0.010 | 40.192 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | ASN | 0 | -0.003 | 0.007 | 36.195 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | PRO | 0 | 0.062 | 0.044 | 38.409 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | VAL | 0 | 0.011 | 0.018 | 32.996 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | ALA | 0 | 0.023 | 0.002 | 35.631 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | THR | 0 | -0.006 | -0.019 | 36.714 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | ALA | 0 | 0.029 | 0.018 | 38.610 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | ALA | 0 | 0.000 | -0.001 | 35.864 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | GLY | 0 | 0.053 | 0.029 | 37.922 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | ARG | 1 | 0.844 | 0.903 | 40.699 | 6.965 | 6.965 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | ALA | 0 | -0.021 | 0.001 | 39.160 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | VAL | 0 | -0.004 | 0.014 | 38.710 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | LEU | 0 | 0.023 | 0.012 | 41.205 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | ASN | 0 | 0.013 | 0.002 | 44.830 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | THR | 0 | -0.052 | -0.045 | 41.166 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | ILE | 0 | 0.004 | -0.008 | 42.389 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | GLU | -1 | -0.837 | -0.886 | 45.567 | -6.143 | -6.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | ARG | 1 | 0.828 | 0.904 | 47.448 | 6.422 | 6.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | GLN | 0 | -0.034 | -0.020 | 42.477 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | GLY | 0 | 0.013 | 0.026 | 47.354 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | LEU | 0 | -0.017 | -0.016 | 42.448 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | ALA | 0 | 0.012 | 0.039 | 46.497 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | GLN | 0 | 0.085 | 0.029 | 48.811 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | ARG | 1 | 0.786 | 0.878 | 42.294 | 7.485 | 7.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | SER | 0 | 0.021 | -0.016 | 45.104 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | GLU | -1 | -0.927 | -0.956 | 46.525 | -6.089 | -6.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | ARG | 1 | 0.781 | 0.870 | 47.737 | 6.639 | 6.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | VAL | 0 | -0.011 | -0.018 | 43.133 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | GLY | 0 | 0.034 | 0.015 | 45.344 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | GLY | 0 | 0.017 | 0.012 | 46.345 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | ILE | 0 | 0.003 | 0.002 | 46.376 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | PHE | 0 | 0.014 | -0.003 | 39.265 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | ALA | 0 | 0.035 | 0.016 | 45.034 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | ASP | -1 | -0.844 | -0.929 | 47.142 | -6.256 | -6.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | ARG | 1 | 0.729 | 0.854 | 43.582 | 7.423 | 7.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | LEU | 0 | 0.016 | 0.002 | 41.510 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | ARG | 1 | 0.865 | 0.918 | 45.591 | 6.426 | 6.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | ARG | 1 | 0.969 | 0.998 | 49.156 | 6.529 | 6.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | LEU | 0 | -0.023 | 0.007 | 43.391 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | SER | 0 | -0.062 | -0.042 | 46.729 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | ASP | -1 | -0.917 | -0.955 | 48.932 | -6.187 | -6.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | LYS | 1 | 0.764 | 0.863 | 44.323 | 7.380 | 7.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | HIS | 0 | -0.020 | -0.018 | 43.005 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | SER | 0 | 0.015 | 0.003 | 46.823 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | ILE | 0 | 0.036 | 0.031 | 42.272 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | ILE | 0 | 0.003 | 0.006 | 44.122 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | GLY | 0 | -0.023 | 0.002 | 46.884 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | ASP | -1 | -0.831 | -0.916 | 48.198 | -6.283 | -6.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | VAL | 0 | -0.042 | -0.020 | 46.399 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | ARG | 1 | 0.753 | 0.875 | 46.440 | 6.982 | 6.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | GLY | 0 | 0.057 | 0.015 | 46.902 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | ARG | 1 | 0.846 | 0.912 | 47.427 | 6.210 | 6.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | GLY | 0 | 0.015 | 0.024 | 47.005 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | LEU | 0 | -0.025 | -0.011 | 41.752 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | ALA | 0 | -0.001 | 0.002 | 41.978 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | ILE | 0 | -0.037 | -0.009 | 42.461 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | GLY | 0 | 0.038 | 0.017 | 42.092 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | VAL | 0 | -0.029 | -0.015 | 42.390 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | ASP | -1 | -0.766 | -0.839 | 43.025 | -7.109 | -7.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | LEU | 0 | 0.025 | 0.017 | 39.898 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | VAL | 0 | -0.022 | -0.013 | 44.374 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | SER | 0 | -0.038 | -0.045 | 46.359 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | ASP | -1 | -0.828 | -0.896 | 47.800 | -5.956 | -5.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | ARG | 1 | 0.844 | 0.879 | 50.459 | 6.314 | 6.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | GLY | 0 | -0.049 | -0.015 | 53.437 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | SER | 0 | -0.048 | -0.048 | 53.407 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | ARG | 1 | 0.863 | 0.934 | 51.840 | 5.899 | 5.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | GLU | -1 | -0.832 | -0.898 | 49.380 | -6.413 | -6.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | PRO | 0 | 0.019 | 0.007 | 44.676 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | ALA | 0 | -0.009 | 0.021 | 42.649 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | PRO | 0 | -0.007 | -0.011 | 40.414 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | VAL | 0 | 0.083 | 0.041 | 35.920 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | THR | 0 | 0.030 | 0.014 | 34.608 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | THR | 0 | -0.001 | -0.003 | 35.282 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | THR | 0 | 0.029 | 0.012 | 36.799 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | ALA | 0 | 0.023 | 0.011 | 31.961 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | LYS | 1 | 0.820 | 0.901 | 32.052 | 9.209 | 9.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | ILE | 0 | 0.012 | 0.018 | 32.970 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | ILE | 0 | -0.019 | 0.005 | 30.159 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | TYR | 0 | -0.025 | -0.012 | 24.874 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | ARG | 1 | 0.815 | 0.892 | 29.034 | 9.790 | 9.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | GLY | 0 | 0.068 | 0.024 | 31.395 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | TYR | 0 | -0.057 | -0.048 | 21.744 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | GLN | 0 | -0.018 | -0.006 | 26.271 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | LEU | 0 | -0.034 | -0.018 | 27.939 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | GLY | 0 | 0.000 | 0.016 | 28.484 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | ALA | 0 | -0.022 | -0.015 | 29.570 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | ALA | 0 | -0.025 | -0.012 | 28.347 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | PHE | 0 | 0.016 | 0.000 | 30.313 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | THR | 0 | 0.005 | 0.006 | 31.716 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | TYR | 0 | 0.014 | 0.001 | 33.276 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | VAL | 0 | -0.004 | 0.011 | 36.281 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | GLY | 0 | 0.033 | 0.007 | 39.147 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | LEU | 0 | -0.082 | -0.029 | 41.714 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | ASN | 0 | -0.043 | -0.024 | 43.629 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | ALA | 0 | -0.015 | 0.001 | 38.160 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | ASN | 0 | -0.031 | -0.034 | 39.238 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | VAL | 0 | -0.024 | 0.005 | 41.323 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | LEU | 0 | 0.006 | 0.005 | 37.145 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 397 | GLU | -1 | -0.811 | -0.903 | 36.839 | -8.314 | -8.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 398 | PHE | 0 | -0.015 | -0.013 | 37.166 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | MET | 0 | -0.018 | -0.001 | 37.028 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | PRO | 0 | 0.022 | 0.027 | 36.176 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | PRO | 0 | 0.015 | 0.014 | 34.507 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 402 | LEU | 0 | 0.008 | 0.010 | 37.363 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 403 | THR | 0 | -0.048 | -0.038 | 37.034 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 404 | LEU | 0 | -0.027 | 0.017 | 37.223 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 405 | THR | 0 | -0.023 | -0.037 | 38.280 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 406 | GLU | -1 | -0.772 | -0.873 | 40.647 | -6.952 | -6.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 407 | PRO | 0 | 0.037 | 0.012 | 39.531 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 408 | GLU | -1 | -0.750 | -0.840 | 34.976 | -9.157 | -9.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 409 | ILE | 0 | -0.024 | -0.001 | 38.272 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 410 | ASP | -1 | -0.873 | -0.920 | 41.110 | -7.433 | -7.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 411 | GLU | -1 | -0.793 | -0.864 | 33.035 | -9.784 | -9.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 412 | ALA | 0 | 0.000 | -0.009 | 36.864 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 413 | ALA | 0 | -0.029 | -0.015 | 37.878 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 414 | ASP | -1 | -0.853 | -0.924 | 39.264 | -7.767 | -7.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 415 | ILE | 0 | -0.028 | -0.008 | 32.722 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 416 | VAL | 0 | -0.010 | -0.007 | 36.485 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 417 | ASP | -1 | -0.822 | -0.874 | 38.433 | -7.523 | -7.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 418 | GLN | 0 | -0.037 | -0.025 | 35.320 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 419 | ALA | 0 | -0.024 | -0.015 | 35.007 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 420 | ILE | 0 | -0.003 | -0.005 | 36.310 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 421 | GLY | 0 | 0.020 | 0.008 | 39.527 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 422 | ASP | -1 | -0.761 | -0.870 | 35.320 | -9.153 | -9.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 423 | VAL | 0 | -0.057 | -0.027 | 34.806 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 424 | LEU | 0 | -0.044 | -0.018 | 37.405 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 425 | ASP | -1 | -0.874 | -0.926 | 39.348 | -7.869 | -7.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 426 | GLY | 0 | -0.033 | -0.012 | 37.582 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 427 | LYS | 1 | 0.768 | 0.885 | 34.333 | 8.243 | 8.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 428 | VAL | 0 | -0.001 | -0.005 | 30.340 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 429 | ALA | 0 | 0.023 | 0.024 | 29.226 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 430 | ASP | -1 | -0.822 | -0.926 | 30.855 | -9.585 | -9.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 431 | SER | 0 | -0.029 | -0.020 | 26.133 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 432 | ASP | -1 | -0.858 | -0.931 | 26.085 | -12.481 | -12.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 433 | VAL | 0 | -0.026 | -0.031 | 26.492 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 434 | ALA | 0 | -0.004 | 0.000 | 28.264 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 435 | HIS | 0 | -0.070 | -0.034 | 23.463 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 436 | PHE | 0 | -0.075 | -0.038 | 23.210 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 437 | MET | -1 | -0.922 | -0.936 | 28.317 | -9.891 | -9.891 | 0.000 | 0.000 | 0.000 | 0.000 |