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: 6GGGZ
Calculation Name: 3V5N-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3V5N
Chain ID: A
UniProt ID: Q92LX1
Base Structure: X-ray
Registration Date: 2023-09-27
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 362 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5697184.195657 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5557845.580269 |
| FMO2-HF: Total energy | -139338.615389 |
| FMO2-MP2: Total energy | -139742.73098 |
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:12:GLN)
Summations of interaction energy for
fragment #1(A:12: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. |
| -27.119 | -22.582 | 13.876 | -7.032 | -11.381 | 0.022 |
Interaction energy analysis for fragmet #1(A:12: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 | 14 | ARG | 1 | 0.872 | 0.920 | 3.034 | 0.032 | 3.065 | 0.151 | -1.588 | -1.595 | 0.000 |
| 4 | A | 15 | ILE | 0 | -0.022 | -0.006 | 5.091 | 1.408 | 1.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 16 | ARG | 1 | 0.859 | 0.945 | 6.924 | -2.280 | -2.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 17 | LEU | 0 | 0.025 | 0.013 | 10.337 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 18 | GLY | 0 | 0.034 | 0.014 | 12.821 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 19 | MET | 0 | -0.031 | -0.012 | 16.605 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 20 | VAL | 0 | 0.002 | 0.003 | 19.595 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 21 | GLY | 0 | 0.010 | 0.008 | 23.052 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 22 | GLY | 0 | 0.053 | 0.012 | 24.463 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 23 | GLY | 0 | 0.009 | -0.007 | 25.008 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 24 | SER | 0 | 0.028 | 0.027 | 26.442 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 25 | GLY | 0 | 0.019 | 0.013 | 28.464 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 26 | ALA | 0 | 0.010 | 0.003 | 28.510 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 27 | PHE | 0 | 0.074 | 0.031 | 27.145 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 28 | ILE | 0 | 0.018 | 0.023 | 24.509 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 29 | GLY | 0 | 0.081 | 0.022 | 23.182 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 30 | ALA | 0 | -0.046 | -0.005 | 22.093 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 31 | VAL | 0 | 0.031 | 0.013 | 21.528 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 32 | HIS | 0 | 0.016 | 0.018 | 18.913 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 33 | ARG | 1 | 0.856 | 0.914 | 17.288 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 34 | ILE | 0 | -0.034 | 0.002 | 17.226 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 35 | ALA | 0 | -0.003 | 0.001 | 16.243 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 36 | ALA | 0 | -0.019 | -0.005 | 12.871 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 37 | ARG | 1 | 0.905 | 0.924 | 11.718 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 38 | LEU | 0 | -0.041 | -0.002 | 12.830 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 39 | ASP | -1 | -0.746 | -0.833 | 9.796 | -0.859 | -0.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 40 | ASP | -1 | -0.841 | -0.895 | 8.618 | -1.436 | -1.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 41 | HIS | 0 | 0.031 | 0.026 | 5.793 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 42 | TYR | 0 | -0.061 | -0.044 | 6.310 | 0.642 | 0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 43 | GLU | -1 | -0.872 | -0.923 | 9.021 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 44 | LEU | 0 | -0.066 | -0.024 | 11.399 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 45 | VAL | 0 | 0.009 | -0.003 | 13.442 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 46 | ALA | 0 | 0.010 | 0.005 | 16.053 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 47 | GLY | 0 | -0.012 | -0.019 | 18.747 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 48 | ALA | 0 | -0.003 | 0.012 | 21.401 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 49 | LEU | 0 | 0.005 | -0.007 | 22.478 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 50 | SER | 0 | -0.021 | -0.009 | 25.886 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 51 | SER | 0 | 0.023 | 0.015 | 29.619 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 52 | THR | 0 | 0.007 | 0.003 | 32.005 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 53 | PRO | 0 | 0.066 | 0.022 | 32.401 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 54 | GLU | -1 | -0.844 | -0.912 | 32.269 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 55 | LYS | 1 | 0.802 | 0.870 | 30.075 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 56 | ALA | 0 | -0.037 | 0.007 | 28.649 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 57 | GLU | -1 | -0.782 | -0.877 | 28.001 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 58 | ALA | 0 | -0.036 | -0.012 | 28.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 59 | SER | 0 | 0.000 | -0.024 | 26.765 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 60 | GLY | 0 | -0.012 | 0.001 | 24.275 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 61 | ARG | 1 | 0.843 | 0.893 | 24.579 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 62 | GLU | -1 | -0.865 | -0.924 | 26.882 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 63 | LEU | 0 | -0.084 | -0.036 | 20.956 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 64 | GLY | 0 | -0.005 | 0.013 | 21.787 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 65 | LEU | 0 | -0.067 | -0.029 | 18.780 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 66 | ASP | -1 | -0.824 | -0.917 | 20.991 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 67 | PRO | 0 | 0.051 | 0.009 | 22.712 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 68 | SER | 0 | -0.054 | -0.011 | 23.239 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 69 | ARG | 1 | 0.735 | 0.839 | 15.710 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 70 | VAL | 0 | 0.011 | 0.020 | 21.803 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 71 | TYR | 0 | -0.032 | -0.042 | 21.387 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 72 | SER | 0 | 0.056 | 0.013 | 26.451 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 73 | ASP | -1 | -0.833 | -0.918 | 28.188 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 74 | PHE | 0 | 0.034 | 0.004 | 24.676 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 75 | LYS | 1 | 0.914 | 0.961 | 24.605 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 76 | GLU | -1 | -0.929 | -0.962 | 26.151 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 77 | MET | 0 | -0.038 | 0.008 | 19.418 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 78 | ALA | 0 | -0.015 | -0.010 | 21.258 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 79 | ILE | 0 | -0.059 | -0.032 | 21.557 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 80 | ARG | 1 | 0.888 | 0.937 | 22.622 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 81 | GLU | -1 | -0.720 | -0.823 | 17.648 | 0.704 | 0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 82 | ALA | 0 | 0.031 | 0.020 | 17.879 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 83 | LYS | 1 | 0.900 | 0.961 | 19.016 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 84 | LEU | 0 | -0.008 | 0.006 | 18.195 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 85 | LYS | 1 | 0.974 | 0.983 | 15.882 | -0.957 | -0.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 86 | ASN | 0 | -0.008 | -0.020 | 13.812 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 87 | GLY | 0 | 0.049 | 0.035 | 14.906 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 88 | ILE | 0 | -0.081 | -0.039 | 13.210 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 89 | GLU | -1 | -0.808 | -0.869 | 6.744 | 5.274 | 5.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 90 | ALA | 0 | 0.014 | -0.004 | 11.272 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 91 | VAL | 0 | -0.031 | -0.018 | 12.961 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 92 | ALA | 0 | 0.048 | 0.034 | 16.277 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 93 | ILE | 0 | -0.062 | -0.045 | 18.071 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 94 | VAL | 0 | 0.016 | 0.002 | 21.117 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 95 | THR | 0 | -0.010 | 0.004 | 23.851 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 96 | PRO | 0 | 0.065 | 0.017 | 27.103 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 97 | ASN | 0 | 0.064 | 0.032 | 29.214 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 98 | HIS | 0 | 0.054 | 0.015 | 30.277 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 99 | VAL | 0 | -0.034 | -0.020 | 28.681 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 100 | HIS | 1 | 0.811 | 0.919 | 26.041 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 101 | TYR | 0 | 0.069 | 0.029 | 26.011 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 102 | ALA | 0 | -0.029 | -0.018 | 27.383 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 103 | ALA | 0 | 0.050 | 0.021 | 24.616 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 104 | ALA | 0 | 0.054 | 0.023 | 22.439 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 105 | LYS | 1 | 0.864 | 0.933 | 22.631 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 106 | GLU | -1 | -0.806 | -0.874 | 24.560 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 107 | PHE | 0 | 0.060 | 0.021 | 18.985 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 108 | LEU | 0 | 0.057 | 0.040 | 19.205 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 109 | LYS | 1 | 0.816 | 0.918 | 20.465 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 110 | ARG | 1 | 0.793 | 0.867 | 20.153 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 111 | GLY | 0 | 0.036 | 0.029 | 16.557 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 112 | ILE | 0 | -0.055 | -0.008 | 14.566 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 113 | HIS | 0 | 0.070 | 0.044 | 9.917 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 114 | VAL | 0 | -0.028 | -0.022 | 14.520 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 115 | ILE | 0 | 0.019 | 0.018 | 12.740 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 116 | CYS | 0 | -0.020 | -0.003 | 17.348 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 117 | ASP | -1 | -0.690 | -0.819 | 21.028 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 118 | LYS | 1 | 0.836 | 0.945 | 23.308 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 119 | PRO | 0 | 0.037 | 0.011 | 26.491 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 120 | LEU | 0 | 0.014 | -0.001 | 25.096 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 121 | THR | 0 | -0.067 | -0.055 | 27.658 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 122 | SER | 0 | 0.063 | 0.036 | 30.618 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 123 | THR | 0 | 0.019 | -0.013 | 34.095 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 124 | LEU | 0 | 0.092 | 0.041 | 33.985 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 125 | ALA | 0 | 0.008 | 0.006 | 34.723 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 126 | ASP | -1 | -0.811 | -0.888 | 32.164 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 127 | ALA | 0 | 0.007 | 0.020 | 30.085 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 128 | LYS | 1 | 0.988 | 0.990 | 29.720 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 129 | LYS | 1 | 0.807 | 0.906 | 30.888 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 130 | LEU | 0 | -0.003 | -0.012 | 24.486 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 131 | LYS | 1 | 0.771 | 0.861 | 25.833 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 132 | LYS | 1 | 0.797 | 0.886 | 26.278 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 133 | ALA | 0 | -0.019 | -0.022 | 25.709 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 134 | ALA | 0 | -0.028 | -0.019 | 22.084 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 135 | ASP | -1 | -0.805 | -0.892 | 21.764 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 136 | GLU | -1 | -0.852 | -0.902 | 23.302 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 137 | SER | 0 | -0.074 | -0.043 | 19.582 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 138 | ASP | -1 | -0.822 | -0.910 | 15.232 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 139 | ALA | 0 | -0.048 | -0.008 | 14.955 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 140 | LEU | 0 | -0.005 | -0.006 | 11.223 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 141 | PHE | 0 | 0.019 | -0.009 | 15.438 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 142 | VAL | 0 | -0.020 | -0.004 | 14.314 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 143 | LEU | 0 | -0.016 | 0.001 | 17.773 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 144 | THR | 0 | 0.013 | -0.025 | 18.178 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 145 | HIS | 0 | 0.037 | 0.015 | 20.712 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 146 | ASN | 0 | -0.009 | -0.010 | 20.957 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 147 | TYR | 0 | 0.028 | 0.018 | 22.016 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 148 | THR | 0 | -0.006 | -0.008 | 21.437 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 149 | GLY | 0 | 0.013 | 0.015 | 19.123 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 150 | TYR | 0 | 0.015 | 0.007 | 19.703 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 151 | PRO | 0 | -0.004 | 0.002 | 20.054 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 152 | MET | 0 | -0.008 | 0.010 | 21.909 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 153 | VAL | 0 | -0.002 | 0.018 | 24.302 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 154 | ARG | 1 | 0.813 | 0.868 | 16.120 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 155 | GLN | 0 | 0.021 | 0.002 | 23.022 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 156 | ALA | 0 | -0.004 | -0.010 | 25.271 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 157 | ARG | 1 | 0.809 | 0.882 | 23.417 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 158 | GLU | -1 | -0.803 | -0.870 | 23.121 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 159 | MET | 0 | 0.007 | 0.006 | 25.800 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 160 | ILE | 0 | -0.057 | -0.018 | 29.369 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 161 | GLU | -1 | -0.895 | -0.925 | 25.210 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 162 | ASN | 0 | -0.024 | -0.007 | 27.320 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 163 | GLY | 0 | 0.022 | 0.028 | 30.335 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 164 | ASP | -1 | -0.853 | -0.937 | 31.336 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 165 | ILE | 0 | -0.042 | -0.016 | 34.380 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 166 | GLY | 0 | -0.048 | -0.026 | 36.434 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 167 | ALA | 0 | 0.038 | 0.028 | 36.649 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 168 | VAL | 0 | 0.022 | 0.010 | 34.539 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 169 | ARG | 1 | 0.900 | 0.943 | 37.925 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 170 | LEU | 0 | -0.052 | -0.031 | 39.900 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 171 | VAL | 0 | 0.032 | 0.012 | 34.698 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 172 | GLN | 0 | 0.030 | 0.016 | 37.580 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 173 | MET | 0 | -0.054 | -0.012 | 34.122 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 174 | GLU | -1 | -0.798 | -0.883 | 36.118 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 175 | TYR | 0 | -0.007 | -0.024 | 31.133 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 176 | PRO | 0 | 0.023 | 0.033 | 36.417 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 177 | GLN | 0 | 0.034 | -0.005 | 34.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 178 | ASP | -1 | -0.802 | -0.874 | 39.153 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 179 | TRP | 0 | 0.019 | 0.010 | 36.377 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 180 | LEU | 0 | -0.047 | -0.012 | 39.639 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 181 | THR | 0 | 0.014 | -0.016 | 42.991 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 182 | GLU | -1 | -0.929 | -0.949 | 46.053 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 183 | ASN | 0 | -0.023 | -0.014 | 43.532 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 204 | GLY | 0 | -0.057 | -0.046 | 35.755 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 205 | GLY | 0 | 0.087 | 0.059 | 37.293 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 206 | SER | 0 | -0.019 | -0.019 | 37.308 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 207 | THR | 0 | 0.023 | -0.027 | 36.550 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 208 | GLY | 0 | -0.041 | -0.038 | 34.604 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 209 | ASP | -1 | -0.957 | -0.964 | 32.782 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 210 | ILE | 0 | -0.021 | -0.004 | 31.881 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 211 | GLY | 0 | 0.059 | 0.021 | 33.338 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 212 | THR | 0 | -0.073 | -0.050 | 30.465 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 213 | HIS | 0 | -0.022 | -0.013 | 25.846 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 214 | ALA | 0 | 0.026 | 0.021 | 29.796 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 215 | TYR | 0 | 0.040 | 0.016 | 30.846 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 216 | ASN | 0 | -0.035 | -0.021 | 25.058 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 217 | LEU | 0 | 0.024 | 0.012 | 27.259 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 218 | GLY | 0 | 0.060 | 0.021 | 28.717 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 219 | CYS | 0 | -0.056 | -0.009 | 29.456 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 220 | PHE | 0 | -0.044 | -0.016 | 21.194 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 221 | VAL | 0 | 0.010 | 0.001 | 26.693 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 222 | SER | 0 | -0.013 | -0.039 | 28.666 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 223 | GLY | 0 | 0.038 | 0.025 | 29.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 224 | LEU | 0 | -0.048 | -0.016 | 30.074 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 225 | GLU | -1 | -0.818 | -0.875 | 31.940 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 226 | LEU | 0 | -0.022 | -0.016 | 33.621 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 227 | GLU | -1 | -0.881 | -0.911 | 36.200 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 228 | GLU | -1 | -0.834 | -0.902 | 39.050 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 229 | LEU | 0 | -0.012 | -0.010 | 38.872 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 230 | ALA | 0 | 0.031 | 0.015 | 42.461 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 231 | ALA | 0 | -0.030 | -0.025 | 42.784 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 232 | ASP | -1 | -0.846 | -0.919 | 44.854 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 233 | LEU | 0 | -0.055 | -0.033 | 42.178 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 234 | ASP | -1 | -0.790 | -0.875 | 45.848 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 235 | SER | 0 | -0.019 | -0.026 | 45.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 236 | PHE | 0 | -0.015 | -0.007 | 47.406 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 237 | VAL | 0 | -0.047 | -0.005 | 47.478 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 238 | GLY | 0 | 0.036 | 0.009 | 49.384 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 239 | GLY | 0 | -0.014 | -0.007 | 50.966 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 240 | ARG | 1 | 0.743 | 0.863 | 43.796 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 241 | GLN | 0 | -0.036 | -0.021 | 46.067 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 242 | LEU | 0 | -0.042 | -0.021 | 40.283 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 243 | ASP | -1 | -0.759 | -0.838 | 40.796 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 244 | ASP | -1 | -0.742 | -0.865 | 41.716 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 245 | ASN | 0 | -0.015 | -0.008 | 42.791 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 246 | ALA | 0 | 0.045 | 0.034 | 40.894 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 247 | HIS | 0 | 0.008 | 0.018 | 42.167 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 248 | VAL | 0 | 0.012 | -0.007 | 40.197 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 249 | LEU | 0 | -0.006 | 0.005 | 42.594 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 250 | MET | 0 | -0.021 | -0.011 | 36.781 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 251 | ARG | 1 | 0.829 | 0.904 | 41.167 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 252 | PHE | 0 | 0.042 | 0.012 | 34.751 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 253 | ARG | 1 | 0.825 | 0.877 | 35.063 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 254 | GLU | -1 | -0.952 | -0.982 | 38.164 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 255 | LYS | 1 | 0.876 | 0.931 | 32.229 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 256 | ASP | -1 | -0.838 | -0.918 | 36.002 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 257 | GLY | 0 | 0.047 | 0.046 | 38.857 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 258 | THR | 0 | -0.068 | -0.049 | 41.159 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 259 | ARG | 1 | 0.837 | 0.905 | 40.794 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 260 | ALA | 0 | 0.020 | 0.010 | 38.914 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 261 | LYS | 1 | 0.880 | 0.937 | 41.042 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 262 | GLY | 0 | 0.041 | 0.015 | 39.928 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 263 | MET | 0 | -0.047 | -0.007 | 40.528 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 264 | LEU | 0 | -0.019 | -0.010 | 35.431 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 265 | TRP | 0 | -0.019 | -0.010 | 39.347 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 266 | CYS | 0 | -0.049 | -0.022 | 37.209 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 267 | SER | 0 | 0.017 | -0.004 | 39.113 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 268 | GLN | 0 | 0.006 | -0.019 | 36.872 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 269 | VAL | 0 | -0.025 | 0.001 | 41.004 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 270 | ALA | 0 | 0.003 | -0.003 | 42.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 271 | PRO | 0 | -0.048 | -0.043 | 43.541 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 272 | GLY | 0 | -0.030 | -0.005 | 43.442 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 273 | HIS | 0 | -0.052 | -0.026 | 38.900 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 274 | GLU | -1 | -0.858 | -0.920 | 35.505 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 275 | ASN | 0 | -0.043 | -0.040 | 30.305 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 276 | GLY | 0 | 0.047 | 0.035 | 33.444 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 277 | LEU | 0 | -0.065 | -0.014 | 29.476 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 278 | MET | 0 | -0.050 | -0.024 | 33.009 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 279 | VAL | 0 | -0.009 | -0.005 | 30.964 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 280 | ARG | 1 | 0.797 | 0.879 | 34.267 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 281 | VAL | 0 | 0.014 | 0.014 | 33.246 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 282 | TYR | 0 | -0.020 | -0.040 | 36.415 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 283 | GLY | 0 | 0.057 | 0.027 | 39.047 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 284 | THR | 0 | -0.070 | -0.035 | 39.967 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 285 | LYS | 1 | 0.879 | 0.941 | 36.714 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 286 | GLY | 0 | 0.045 | 0.025 | 39.508 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 287 | GLY | 0 | -0.034 | -0.016 | 37.617 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 288 | LEU | 0 | -0.005 | 0.005 | 31.540 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 289 | GLU | -1 | -0.822 | -0.879 | 34.649 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 290 | TRP | 0 | -0.008 | 0.003 | 27.128 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 291 | THR | 0 | 0.061 | 0.020 | 32.064 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 292 | GLN | 0 | 0.015 | 0.005 | 28.801 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 293 | LYS | 1 | 0.857 | 0.914 | 29.496 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 294 | ASP | -1 | -0.832 | -0.897 | 31.813 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 295 | PRO | 0 | 0.001 | 0.008 | 26.547 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 296 | ASN | 0 | -0.033 | -0.036 | 25.897 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 297 | TYR | 0 | 0.023 | 0.013 | 27.958 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 298 | LEU | 0 | -0.001 | -0.002 | 28.659 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 299 | TRP | 0 | 0.010 | 0.016 | 31.639 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 300 | TYR | 0 | 0.007 | -0.020 | 33.851 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 301 | THR | 0 | -0.040 | -0.019 | 35.884 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 302 | PRO | 0 | 0.047 | 0.033 | 38.272 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 303 | PHE | 0 | -0.017 | -0.023 | 40.430 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 304 | GLY | 0 | 0.008 | 0.005 | 43.918 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 305 | GLU | -1 | -0.850 | -0.896 | 40.858 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 306 | PRO | 0 | -0.013 | -0.016 | 42.842 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 307 | LYS | 1 | 0.826 | 0.905 | 39.366 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 308 | ARG | 1 | 0.864 | 0.915 | 35.791 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 309 | LEU | 0 | -0.020 | -0.009 | 34.164 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 310 | LEU | 0 | -0.009 | 0.005 | 30.251 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 311 | THR | 0 | 0.028 | -0.010 | 29.413 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 312 | ARG | 1 | 0.778 | 0.855 | 21.557 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 313 | ALA | 0 | 0.009 | 0.005 | 22.583 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 314 | GLY | 0 | 0.046 | 0.042 | 24.465 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 315 | ALA | 0 | -0.013 | -0.010 | 27.954 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 316 | GLY | 0 | 0.004 | 0.001 | 29.914 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 317 | ALA | 0 | -0.024 | 0.015 | 24.692 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 318 | SER | 0 | -0.035 | -0.042 | 24.145 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 319 | PRO | 0 | 0.032 | -0.003 | 20.511 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 320 | ALA | 0 | -0.010 | -0.010 | 19.225 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 321 | ALA | 0 | -0.026 | -0.004 | 19.415 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 322 | ALA | 0 | 0.028 | 0.019 | 19.500 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 323 | ARG | 1 | 0.795 | 0.875 | 12.122 | 0.764 | 0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 324 | VAL | 0 | -0.073 | -0.040 | 14.157 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 325 | SER | 0 | -0.005 | -0.010 | 16.262 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 326 | ARG | 1 | 0.763 | 0.841 | 13.800 | 0.563 | 0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 327 | ILE | 0 | -0.026 | 0.001 | 17.554 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 328 | PRO | 0 | 0.062 | 0.031 | 20.970 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 329 | SER | 0 | 0.049 | 0.017 | 24.227 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 330 | GLY | 0 | -0.032 | -0.008 | 27.075 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 331 | HIS | 0 | -0.039 | -0.014 | 24.904 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 332 | PRO | 0 | -0.004 | -0.013 | 25.343 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 333 | GLU | -1 | -0.744 | -0.843 | 19.002 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 334 | GLY | 0 | 0.039 | 0.001 | 22.674 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 335 | TYR | 0 | 0.015 | 0.009 | 22.661 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 336 | LEU | 0 | 0.012 | 0.001 | 20.564 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 337 | GLU | -1 | -0.793 | -0.894 | 18.161 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 338 | GLY | 0 | 0.013 | 0.014 | 17.935 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 339 | PHE | 0 | -0.034 | -0.043 | 18.802 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 340 | ALA | 0 | 0.007 | -0.001 | 14.637 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 341 | ASN | 0 | -0.028 | -0.001 | 13.967 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 342 | ILE | 0 | -0.024 | 0.000 | 14.105 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 343 | TYR | 0 | 0.001 | -0.020 | 12.546 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 344 | SER | 0 | 0.000 | -0.014 | 9.934 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 345 | GLU | -1 | -0.738 | -0.827 | 9.208 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 346 | ALA | 0 | 0.020 | 0.004 | 10.417 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 347 | ALA | 0 | -0.001 | -0.001 | 6.506 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 348 | ARG | 1 | 0.822 | 0.912 | 5.894 | 1.241 | 1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 349 | ALA | 0 | -0.010 | 0.000 | 6.915 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 350 | ILE | 0 | -0.002 | -0.008 | 6.735 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 351 | TYR | 0 | -0.035 | -0.046 | 2.860 | -5.227 | -0.864 | 2.743 | -2.002 | -5.104 | -0.016 |
| 321 | A | 352 | ALA | 0 | -0.027 | -0.003 | 4.199 | -0.623 | -0.432 | -0.001 | -0.033 | -0.157 | 0.000 |
| 322 | A | 353 | LYS | 1 | 0.795 | 0.896 | 6.574 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 354 | ARG | 1 | 0.687 | 0.812 | 1.805 | -21.907 | -24.957 | 10.983 | -3.409 | -4.525 | 0.038 |
| 324 | A | 355 | ASN | 0 | -0.054 | -0.030 | 5.690 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 356 | GLY | 0 | 0.028 | 0.008 | 7.273 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 357 | GLY | 0 | 0.007 | 0.007 | 8.170 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 358 | LYS | 1 | 0.919 | 0.954 | 9.559 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 359 | ALA | 0 | 0.046 | 0.022 | 9.302 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 360 | ASP | -1 | -0.771 | -0.864 | 9.695 | -0.925 | -0.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 361 | PRO | 0 | -0.008 | -0.013 | 11.397 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 362 | SER | 0 | -0.040 | -0.030 | 14.222 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 363 | VAL | 0 | -0.108 | -0.045 | 10.483 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 364 | ILE | 0 | 0.007 | 0.005 | 13.754 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 365 | TYR | 0 | -0.010 | -0.003 | 13.369 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 366 | PRO | 0 | -0.024 | 0.005 | 17.169 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 367 | THR | 0 | 0.034 | -0.015 | 19.610 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 368 | ILE | 0 | 0.045 | 0.013 | 21.125 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 369 | ASP | -1 | -0.805 | -0.899 | 23.409 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 370 | ASP | -1 | -0.802 | -0.859 | 23.250 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 371 | GLY | 0 | 0.003 | 0.000 | 25.322 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 372 | MET | 0 | -0.030 | -0.006 | 26.928 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 373 | ARG | 1 | 0.879 | 0.930 | 25.791 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 374 | GLY | 0 | 0.038 | 0.022 | 29.604 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 375 | MET | 0 | -0.028 | -0.017 | 30.579 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 376 | THR | 0 | -0.050 | -0.041 | 33.009 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 377 | PHE | 0 | 0.027 | 0.017 | 34.040 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 378 | VAL | 0 | 0.040 | 0.024 | 34.432 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 379 | ASP | -1 | -0.838 | -0.896 | 37.020 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 380 | ALA | 0 | -0.028 | -0.012 | 38.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 381 | CYS | 0 | -0.018 | -0.013 | 38.807 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 382 | VAL | 0 | 0.041 | 0.019 | 40.912 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 383 | ARG | 1 | 0.832 | 0.873 | 40.783 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 384 | SER | 0 | -0.044 | -0.025 | 44.426 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 385 | SER | 0 | 0.033 | 0.021 | 45.807 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 386 | GLU | -1 | -0.923 | -0.960 | 47.308 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 387 | ARG | 1 | 0.807 | 0.908 | 48.113 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 388 | ASN | 0 | -0.017 | -0.015 | 50.921 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 389 | GLY | 0 | 0.068 | 0.054 | 48.478 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 390 | ALA | 0 | -0.069 | -0.029 | 49.124 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 391 | TRP | 0 | 0.002 | 0.001 | 44.053 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 392 | ILE | 0 | -0.060 | -0.018 | 41.872 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 393 | LYS | 1 | 0.839 | 0.911 | 39.265 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |