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: Q413Y
Calculation Name: 5TIP-A-Xray549
Preferred Name:
Target Type:
Ligand Name: beta-d-glucopyranose | alpha-d-galactopyranose | alpha-d-mannopyranose | 6-deoxy-2,3-di-o-methyl-alpha-l-mannopyranose | alpha-l-fucopyranose | beta-l-rhamnopyranose | alpha-d-rhamnopyranose | beta-d-xylopyranose | mercury (ii) ion
Ligand 3-letter code: BGC | GLA | MAN | 7CV | FUC | RM4 | XXR | XYP | HG
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5TIP
Chain ID: A
UniProt ID: P30328
Base Structure: X-ray
Registration Date: 2025-10-12
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
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 | -7477820.551153 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7310597.015008 |
| FMO2-HF: Total energy | -167223.536146 |
| FMO2-MP2: Total energy | -167716.89033 |
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:ALA)
Summations of interaction energy for
fragment #1(A:2:ALA)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| 11.46 | 13.729 | 0.893 | -1.155 | -2.009 | -0.007 |
Interaction energy analysis for fragmet #1(A:2:ALA)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 4 | GLY | 0 | 0.071 | 0.029 | 3.864 | -3.670 | -2.790 | -0.006 | -0.436 | -0.439 | 0.000 |
| 4 | A | 5 | LEU | 0 | 0.030 | 0.017 | 4.166 | 1.440 | 1.661 | -0.001 | -0.037 | -0.184 | 0.000 |
| 5 | A | 6 | SER | 0 | -0.016 | -0.026 | 2.327 | -5.998 | -5.133 | 0.899 | -0.575 | -1.189 | -0.006 |
| 6 | A | 7 | GLN | 0 | -0.012 | 0.002 | 3.874 | 4.604 | 4.907 | 0.001 | -0.107 | -0.197 | -0.001 |
| 7 | A | 8 | LEU | 0 | -0.018 | -0.008 | 7.346 | 3.531 | 3.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | VAL | 0 | -0.008 | -0.001 | 6.414 | 2.430 | 2.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | ALA | 0 | -0.062 | -0.013 | 8.412 | 2.197 | 2.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | TYR | 0 | -0.029 | -0.012 | 9.983 | 1.707 | 1.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | GLY | 0 | 0.010 | -0.012 | 13.254 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | ALA | 0 | -0.024 | -0.024 | 16.756 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | GLN | 0 | -0.005 | 0.000 | 19.551 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | ASP | -1 | -0.794 | -0.891 | 16.133 | -18.494 | -18.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | VAL | 0 | 0.015 | 0.008 | 19.089 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | TYR | 0 | -0.018 | -0.017 | 22.048 | 0.397 | 0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | LEU | 0 | -0.045 | -0.012 | 19.106 | 0.340 | 0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | THR | 0 | -0.055 | -0.026 | 17.470 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | GLY | 0 | 0.029 | 0.021 | 20.615 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | ASN | 0 | -0.066 | -0.031 | 22.569 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | PRO | 0 | 0.009 | 0.005 | 20.852 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | GLN | 0 | 0.029 | 0.017 | 23.660 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | ILE | 0 | -0.023 | -0.006 | 24.528 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | THR | 0 | 0.008 | -0.008 | 21.515 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | PHE | 0 | 0.023 | 0.011 | 20.517 | 0.529 | 0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | PHE | 0 | 0.005 | 0.007 | 17.397 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | LYS | 1 | 0.926 | 0.960 | 22.110 | 11.864 | 11.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | THR | 0 | 0.044 | 0.031 | 25.296 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | VAL | 0 | -0.039 | -0.014 | 28.412 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | TYR | 0 | 0.030 | 0.010 | 29.725 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | ARG | 1 | 0.927 | 0.961 | 34.505 | 8.655 | 8.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | ARG | 1 | 0.989 | 0.989 | 37.934 | 7.998 | 7.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | TYR | 0 | -0.006 | 0.007 | 41.092 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | THR | 0 | -0.042 | -0.043 | 44.143 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | ASN | 0 | -0.041 | -0.029 | 47.718 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | PHE | 0 | -0.017 | -0.010 | 46.361 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | ALA | 0 | 0.000 | 0.010 | 50.503 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | ILE | 0 | -0.002 | -0.013 | 49.014 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | GLU | -1 | -0.903 | -0.953 | 53.126 | -5.521 | -5.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | SER | 0 | -0.028 | -0.023 | 55.437 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | ILE | 0 | -0.036 | -0.020 | 57.230 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | GLN | 0 | -0.037 | -0.012 | 61.058 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | GLN | 0 | -0.016 | -0.018 | 63.127 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | THR | 0 | 0.015 | 0.005 | 66.242 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | ILE | 0 | -0.013 | 0.005 | 67.499 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | ASN | 0 | -0.044 | -0.019 | 70.947 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | GLY | 0 | 0.049 | 0.014 | 74.137 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | SER | 0 | -0.014 | -0.008 | 75.378 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | VAL | 0 | 0.011 | 0.004 | 70.228 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | GLY | 0 | 0.016 | 0.001 | 72.749 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | PHE | 0 | -0.020 | -0.022 | 69.295 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | GLY | 0 | 0.001 | 0.011 | 73.025 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | ASN | 0 | -0.084 | -0.021 | 74.358 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | LYS | 1 | 0.898 | 0.925 | 72.640 | 4.410 | 4.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | VAL | 0 | -0.017 | 0.000 | 70.084 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | SER | 0 | -0.034 | -0.016 | 70.372 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | THR | 0 | 0.007 | -0.002 | 66.244 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | GLN | 0 | -0.075 | -0.038 | 68.776 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | ILE | 0 | -0.018 | -0.012 | 62.945 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | SER | 0 | 0.021 | 0.012 | 65.768 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | ARG | 1 | 0.819 | 0.883 | 65.049 | 4.809 | 4.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | ASN | 0 | 0.018 | 0.023 | 62.827 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | GLY | 0 | 0.066 | 0.034 | 60.104 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | ASP | -1 | -0.818 | -0.887 | 57.853 | -5.451 | -5.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | LEU | 0 | -0.035 | -0.020 | 53.813 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | ILE | 0 | 0.002 | 0.021 | 57.114 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | THR | 0 | -0.028 | -0.021 | 51.825 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | ASP | -1 | -0.858 | -0.911 | 51.048 | -6.332 | -6.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | ILE | 0 | -0.006 | -0.015 | 54.384 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | VAL | 0 | -0.023 | -0.005 | 55.147 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | VAL | 0 | 0.013 | 0.014 | 58.146 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | GLU | -1 | -0.855 | -0.906 | 59.426 | -5.483 | -5.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | PHE | 0 | 0.009 | -0.015 | 61.505 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | VAL | 0 | -0.032 | -0.013 | 62.619 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | LEU | 0 | 0.000 | 0.008 | 63.397 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | THR | 0 | 0.025 | -0.003 | 65.170 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | LYS | 1 | 0.801 | 0.918 | 61.788 | 5.160 | 5.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | GLY | 0 | 0.055 | 0.019 | 66.743 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | GLY | 0 | 0.032 | 0.006 | 67.508 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | ASN | 0 | 0.034 | 0.027 | 64.740 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | GLY | 0 | 0.055 | 0.029 | 60.886 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | GLY | 0 | 0.041 | 0.016 | 60.119 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | THR | 0 | -0.066 | -0.044 | 61.086 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | THR | 0 | -0.018 | -0.010 | 60.524 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | TYR | 0 | 0.005 | -0.011 | 55.875 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | TYR | 0 | -0.024 | -0.007 | 52.675 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | PRO | 0 | 0.058 | 0.033 | 59.244 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ALA | 0 | 0.004 | -0.006 | 60.065 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | GLU | -1 | -0.735 | -0.791 | 56.937 | -5.672 | -5.672 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | GLU | -1 | -0.880 | -0.946 | 60.832 | -4.867 | -4.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | LEU | 0 | 0.007 | 0.006 | 63.960 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | LEU | 0 | 0.007 | 0.012 | 61.413 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | GLN | 0 | -0.025 | -0.005 | 64.211 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | ASP | -1 | -0.862 | -0.938 | 65.627 | -4.723 | -4.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | VAL | 0 | 0.038 | 0.023 | 61.993 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | GLU | -1 | -0.804 | -0.875 | 64.417 | -4.740 | -4.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | LEU | 0 | 0.005 | 0.011 | 60.866 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | GLU | -1 | -0.841 | -0.907 | 64.891 | -4.566 | -4.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | ILE | 0 | 0.014 | -0.002 | 62.828 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | GLY | 0 | 0.031 | 0.020 | 67.523 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | GLY | 0 | -0.004 | 0.007 | 70.956 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | GLN | 0 | -0.043 | -0.020 | 68.858 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | ARG | 1 | 0.847 | 0.899 | 66.456 | 4.647 | 4.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | ILE | 0 | -0.018 | -0.010 | 61.697 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | ASP | -1 | -0.805 | -0.917 | 59.405 | -5.538 | -5.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | LYS | 1 | 0.823 | 0.922 | 63.001 | 4.813 | 4.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | HIS | 1 | 0.756 | 0.879 | 57.568 | 5.439 | 5.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | TYR | 0 | 0.106 | 0.041 | 62.079 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ASN | 0 | 0.039 | 0.022 | 61.571 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ASP | -1 | -0.674 | -0.790 | 60.568 | -5.396 | -5.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | TRP | 0 | -0.013 | 0.007 | 54.820 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | PHE | 0 | -0.027 | -0.015 | 56.829 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | ARG | 1 | 0.790 | 0.876 | 54.330 | 5.665 | 5.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | THR | 0 | 0.009 | -0.009 | 55.437 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | TYR | 0 | -0.050 | -0.037 | 50.376 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | ASP | -1 | -0.776 | -0.882 | 51.453 | -6.424 | -6.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | ALA | 0 | -0.008 | 0.003 | 50.537 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | LEU | 0 | -0.041 | -0.023 | 49.795 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | PHE | 0 | -0.020 | -0.026 | 47.345 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ARG | 1 | 0.901 | 0.975 | 46.432 | 6.225 | 6.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | MET | 0 | -0.026 | -0.020 | 41.403 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | ASN | 0 | 0.006 | -0.009 | 39.725 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | ASP | -1 | -0.834 | -0.924 | 40.880 | -7.634 | -7.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | ASP | -1 | -0.923 | -0.951 | 43.476 | -6.859 | -6.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | ARG | 1 | 0.814 | 0.908 | 45.382 | 6.875 | 6.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | TYR | 0 | 0.001 | 0.007 | 46.002 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | ASN | 0 | 0.031 | 0.006 | 46.678 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | TYR | 0 | 0.009 | -0.034 | 48.655 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | ARG | 1 | 0.810 | 0.916 | 51.162 | 5.965 | 5.965 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | ARG | 1 | 0.866 | 0.933 | 48.481 | 6.691 | 6.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | MET | 0 | -0.019 | 0.006 | 51.666 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | THR | 0 | -0.014 | -0.022 | 54.528 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | ASP | -1 | -0.706 | -0.834 | 56.450 | -5.392 | -5.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | TRP | 0 | -0.038 | -0.013 | 56.930 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | VAL | 0 | -0.043 | -0.026 | 52.663 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | ASN | 0 | -0.076 | -0.048 | 52.760 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | ASN | 0 | -0.043 | -0.019 | 54.720 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | GLU | -1 | -0.751 | -0.867 | 57.290 | -5.540 | -5.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | LEU | 0 | 0.010 | 0.005 | 60.705 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | VAL | 0 | -0.005 | -0.002 | 64.400 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | GLY | 0 | 0.014 | 0.009 | 67.828 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | ALA | 0 | -0.035 | -0.011 | 62.739 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | GLN | 0 | 0.011 | 0.000 | 64.748 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | LYS | 1 | 0.784 | 0.879 | 55.524 | 5.655 | 5.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | ARG | 1 | 0.885 | 0.935 | 59.689 | 5.307 | 5.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | PHE | 0 | -0.045 | -0.020 | 58.300 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | TYR | 0 | 0.007 | -0.006 | 55.469 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | VAL | 0 | 0.026 | 0.006 | 56.217 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | PRO | 0 | -0.011 | 0.008 | 52.987 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | LEU | 0 | -0.007 | -0.009 | 55.784 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | ILE | 0 | 0.007 | 0.005 | 53.238 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | PHE | 0 | -0.010 | 0.004 | 55.390 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | PHE | 0 | 0.000 | -0.015 | 54.051 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | PHE | 0 | 0.027 | 0.003 | 53.005 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | ASN | 0 | -0.009 | 0.001 | 53.519 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | GLN | 0 | 0.000 | 0.004 | 49.813 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | THR | 0 | -0.035 | -0.030 | 47.351 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | PRO | 0 | 0.080 | 0.051 | 46.936 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | GLY | 0 | -0.032 | -0.017 | 48.423 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | LEU | 0 | -0.068 | -0.039 | 49.213 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | ALA | 0 | 0.021 | 0.017 | 52.520 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | LEU | 0 | 0.007 | 0.012 | 54.285 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | PRO | 0 | 0.009 | -0.002 | 57.777 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | LEU | 0 | 0.040 | 0.021 | 59.483 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | ILE | 0 | -0.053 | -0.022 | 59.818 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | ALA | 0 | 0.002 | 0.009 | 61.071 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | LEU | 0 | -0.035 | -0.006 | 62.853 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | GLN | 0 | -0.011 | -0.002 | 65.746 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | TYR | 0 | -0.025 | -0.008 | 68.410 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | HIS | 0 | 0.023 | 0.018 | 68.183 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | GLU | -1 | -0.856 | -0.912 | 68.397 | -4.544 | -4.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | VAL | 0 | 0.012 | 0.010 | 63.313 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | LYS | 1 | 0.884 | 0.939 | 66.744 | 4.529 | 4.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | LEU | 0 | 0.011 | 0.009 | 62.530 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | TYR | 0 | -0.044 | -0.040 | 66.907 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | PHE | 0 | 0.018 | -0.005 | 63.594 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | THR | 0 | -0.037 | -0.016 | 68.395 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | LEU | 0 | 0.008 | 0.005 | 68.071 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | ALA | 0 | 0.021 | 0.023 | 68.355 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | SER | 0 | 0.033 | -0.006 | 70.329 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | GLN | 0 | -0.062 | -0.026 | 71.957 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | VAL | 0 | 0.024 | 0.020 | 65.931 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | GLN | 0 | 0.016 | 0.021 | 65.789 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | GLY | 0 | 0.016 | -0.003 | 65.810 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | VAL | 0 | -0.087 | -0.039 | 65.795 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | ASN | 0 | 0.034 | 0.002 | 68.471 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | TYR | 0 | 0.012 | 0.019 | 71.064 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | ASN | 0 | 0.001 | -0.005 | 70.258 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | GLY | 0 | 0.037 | 0.020 | 70.624 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | SER | 0 | -0.011 | -0.015 | 72.134 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | SER | 0 | -0.027 | -0.004 | 75.186 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | ALA | 0 | 0.035 | 0.019 | 75.118 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | ILE | 0 | -0.054 | -0.023 | 71.167 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | ALA | 0 | 0.007 | -0.005 | 75.534 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | GLY | 0 | -0.006 | -0.008 | 76.948 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | ALA | 0 | -0.021 | 0.005 | 73.042 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | ALA | 0 | -0.005 | 0.001 | 71.576 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | GLN | 0 | 0.058 | 0.020 | 72.171 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | PRO | 0 | -0.016 | 0.012 | 68.580 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | THR | 0 | 0.004 | 0.000 | 68.384 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | MET | 0 | -0.028 | -0.019 | 65.836 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | SER | 0 | -0.003 | 0.009 | 63.800 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | VAL | 0 | 0.037 | 0.016 | 62.846 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | TRP | 0 | 0.035 | 0.016 | 59.218 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | VAL | 0 | -0.016 | -0.013 | 58.806 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | ASP | -1 | -0.800 | -0.876 | 53.911 | -5.981 | -5.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | TYR | 0 | -0.037 | -0.040 | 56.032 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | ILE | 0 | -0.030 | -0.019 | 51.714 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | PHE | 0 | -0.005 | 0.001 | 54.936 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | LEU | 0 | -0.017 | -0.018 | 53.244 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | ASP | -1 | -0.781 | -0.877 | 52.682 | -6.020 | -6.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | THR | 0 | -0.002 | -0.016 | 54.730 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | GLN | 0 | -0.016 | -0.006 | 53.224 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | GLU | -1 | -0.847 | -0.910 | 51.439 | -6.371 | -6.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | ARG | 1 | 0.894 | 0.927 | 54.850 | 5.414 | 5.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | THR | 0 | -0.011 | -0.014 | 58.079 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | ARG | 1 | 0.922 | 0.956 | 52.755 | 6.179 | 6.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | PHE | 0 | -0.010 | -0.020 | 53.397 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | ALA | 0 | -0.003 | 0.005 | 58.734 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | GLN | 0 | -0.033 | -0.014 | 61.526 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | LEU | 0 | -0.050 | -0.010 | 56.989 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | PRO | 0 | -0.019 | -0.001 | 60.693 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | HIS | 0 | -0.020 | -0.013 | 57.441 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | GLU | -1 | -0.835 | -0.914 | 57.156 | -5.388 | -5.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | TYR | 0 | 0.006 | 0.011 | 54.509 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | LEU | 0 | -0.026 | -0.011 | 51.266 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | ILE | 0 | 0.010 | 0.015 | 53.535 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | GLU | -1 | -0.799 | -0.890 | 51.132 | -6.368 | -6.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | GLN | 0 | 0.003 | 0.005 | 55.886 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | LEU | 0 | -0.066 | -0.031 | 57.972 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | GLN | 0 | -0.036 | -0.015 | 60.087 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | PHE | 0 | 0.027 | -0.008 | 62.087 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | THR | 0 | -0.001 | 0.001 | 64.733 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | GLY | 0 | 0.000 | 0.014 | 67.609 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | SER | 0 | -0.070 | -0.051 | 67.313 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | GLU | -1 | -0.911 | -0.953 | 67.414 | -4.590 | -4.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | THR | 0 | -0.022 | -0.009 | 69.154 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | ALA | 0 | -0.024 | 0.001 | 67.214 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | THR | 0 | -0.038 | -0.034 | 69.228 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | PRO | 0 | 0.010 | 0.015 | 67.297 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | SER | 0 | 0.014 | -0.002 | 69.342 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | ALA | 0 | 0.042 | 0.024 | 69.848 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | THR | 0 | -0.029 | -0.021 | 71.657 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | THR | 0 | -0.011 | -0.010 | 71.007 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | GLN | 0 | -0.017 | -0.003 | 63.521 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | ALA | 0 | 0.002 | 0.016 | 68.449 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | SER | 0 | 0.005 | -0.004 | 67.817 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | GLN | 0 | 0.028 | 0.020 | 67.714 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | ASN | 0 | 0.010 | 0.013 | 67.272 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | ILE | 0 | 0.056 | 0.033 | 66.261 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | ARG | 1 | 0.895 | 0.944 | 66.871 | 4.518 | 4.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | LEU | 0 | -0.020 | -0.017 | 62.174 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | ASN | 0 | -0.022 | -0.011 | 66.392 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | PHE | 0 | 0.022 | 0.004 | 62.046 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | ASN | 0 | 0.003 | -0.012 | 63.744 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | HIS | 0 | 0.007 | -0.003 | 60.441 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | PRO | 0 | -0.021 | -0.020 | 56.228 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | THR | 0 | 0.013 | 0.018 | 56.459 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | LYS | 1 | 0.827 | 0.899 | 48.902 | 6.475 | 6.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | TYR | 0 | -0.006 | -0.014 | 51.335 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | LEU | 0 | 0.006 | 0.016 | 53.801 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | ALA | 0 | -0.003 | -0.008 | 54.615 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | TRP | 0 | -0.028 | -0.011 | 56.097 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | ASN | 0 | -0.030 | -0.013 | 57.725 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | PHE | 0 | 0.046 | 0.014 | 60.066 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | ASN | 0 | 0.003 | -0.014 | 62.838 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | ASN | 0 | 0.005 | 0.017 | 64.632 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | PRO | 0 | 0.025 | 0.012 | 67.422 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | THR | 0 | -0.072 | -0.033 | 69.371 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | ASN | 0 | -0.044 | -0.038 | 65.629 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | TYR | 0 | 0.037 | -0.008 | 60.168 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | GLY | 0 | 0.006 | -0.006 | 60.576 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | GLN | 0 | 0.024 | 0.021 | 60.087 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | TYR | 0 | -0.055 | -0.059 | 57.523 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | THR | 0 | 0.020 | 0.006 | 57.710 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | ALA | 0 | -0.028 | -0.010 | 61.017 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | LEU | 0 | -0.004 | 0.018 | 62.343 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | ALA | 0 | 0.021 | -0.006 | 62.016 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | ASN | 0 | 0.014 | 0.005 | 63.015 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | ILE | 0 | -0.025 | -0.018 | 57.234 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | PRO | 0 | 0.021 | -0.008 | 56.186 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | GLY | 0 | 0.011 | 0.017 | 57.056 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | ALA | 0 | -0.014 | -0.001 | 58.213 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | CYS | 0 | -0.055 | -0.022 | 60.548 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | SER | 0 | 0.022 | 0.027 | 63.414 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | GLY | 0 | 0.079 | 0.037 | 65.043 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | ALA | 0 | 0.016 | 0.011 | 61.708 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | GLY | 0 | -0.030 | -0.015 | 62.142 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | THR | 0 | -0.065 | -0.045 | 63.156 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | ALA | 0 | -0.009 | -0.018 | 66.119 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | ALA | 0 | -0.007 | -0.003 | 68.735 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | ALA | 0 | -0.056 | 0.001 | 66.683 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | THR | 0 | 0.011 | -0.005 | 68.139 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | VAL | 0 | 0.024 | -0.002 | 66.466 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 296 | THR | 0 | -0.024 | -0.008 | 68.382 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | THR | 0 | -0.050 | -0.023 | 67.802 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | PRO | 0 | 0.034 | 0.020 | 63.313 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | ASP | -1 | -0.842 | -0.893 | 59.598 | -5.328 | -5.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | TYR | 0 | 0.037 | 0.006 | 60.933 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | GLY | 0 | 0.013 | 0.024 | 58.939 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | ASN | 0 | -0.093 | -0.072 | 55.628 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | THR | 0 | -0.002 | -0.001 | 57.497 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | GLY | 0 | -0.020 | 0.016 | 56.033 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | THR | 0 | 0.034 | 0.008 | 54.158 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | TYR | 0 | 0.033 | 0.010 | 48.768 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | ASN | 0 | -0.009 | -0.002 | 52.038 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | GLU | -1 | -0.808 | -0.917 | 53.238 | -5.771 | -5.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 309 | GLN | 0 | -0.038 | -0.018 | 55.176 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 310 | LEU | 0 | -0.006 | 0.010 | 57.969 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 311 | ALA | 0 | 0.015 | 0.026 | 57.459 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 312 | VAL | 0 | 0.083 | 0.036 | 59.426 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 313 | LEU | 0 | -0.042 | 0.003 | 58.255 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 314 | ASP | -1 | -0.768 | -0.884 | 59.360 | -5.432 | -5.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 315 | SER | 0 | -0.072 | -0.053 | 58.526 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 316 | ALA | 0 | 0.026 | 0.018 | 58.543 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 317 | LYS | 1 | 0.832 | 0.898 | 58.423 | 4.999 | 4.999 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 318 | ILE | 0 | 0.028 | 0.031 | 57.363 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 319 | GLN | 0 | -0.058 | -0.035 | 60.494 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 320 | LEU | 0 | 0.006 | -0.005 | 59.967 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 321 | ASN | 0 | 0.012 | -0.013 | 63.498 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 322 | GLY | 0 | 0.017 | 0.019 | 66.789 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 323 | GLN | 0 | 0.026 | 0.025 | 63.475 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 324 | ASP | -1 | -0.791 | -0.882 | 60.209 | -5.206 | -5.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 325 | ARG | 1 | 0.894 | 0.948 | 52.976 | 5.850 | 5.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 326 | PHE | 0 | -0.045 | -0.031 | 54.610 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 327 | ALA | 0 | 0.046 | 0.033 | 55.654 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 328 | THR | 0 | 0.004 | -0.005 | 56.123 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 329 | ARG | 1 | 0.885 | 0.965 | 49.082 | 6.212 | 6.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 330 | LYS | 1 | 0.920 | 0.955 | 54.130 | 5.590 | 5.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 331 | GLY | 0 | 0.033 | 0.012 | 54.618 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 332 | SER | 0 | 0.056 | 0.015 | 51.552 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 333 | TYR | 0 | -0.041 | -0.013 | 47.989 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 334 | PHE | 0 | 0.018 | -0.009 | 50.012 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 335 | ASN | 0 | -0.045 | -0.004 | 51.422 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 336 | LYS | 1 | 0.956 | 0.985 | 46.886 | 6.357 | 6.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 337 | VAL | 0 | -0.014 | -0.008 | 44.929 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 338 | GLN | 0 | 0.042 | 0.028 | 45.536 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 339 | PRO | 0 | 0.065 | 0.039 | 46.500 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 340 | TYR | 0 | -0.004 | 0.007 | 37.699 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 341 | GLN | 0 | -0.037 | -0.037 | 41.488 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 342 | SER | 0 | -0.051 | -0.027 | 42.460 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 343 | ILE | 0 | -0.069 | -0.035 | 43.684 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 344 | GLY | 0 | 0.003 | 0.007 | 40.070 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 345 | GLY | 0 | 0.002 | 0.008 | 40.438 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 346 | VAL | 0 | -0.029 | -0.021 | 43.192 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 347 | THR | 0 | 0.016 | 0.015 | 45.688 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 348 | PRO | 0 | -0.018 | 0.001 | 49.499 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 349 | ALA | 0 | 0.007 | -0.011 | 52.376 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 350 | GLY | 0 | 0.028 | 0.010 | 54.554 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 351 | VAL | 0 | -0.023 | -0.005 | 54.177 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 352 | TYR | 0 | -0.029 | -0.019 | 53.872 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 353 | LEU | 0 | 0.000 | 0.001 | 49.085 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 354 | TYR | 0 | 0.005 | -0.014 | 52.269 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 355 | SER | 0 | -0.011 | -0.023 | 48.320 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 356 | PHE | 0 | -0.030 | -0.024 | 50.993 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 357 | ALA | 0 | -0.035 | 0.000 | 48.064 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 358 | LEU | 0 | 0.032 | 0.011 | 42.384 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 359 | LYS | 1 | 0.942 | 0.968 | 39.358 | 7.779 | 7.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 360 | PRO | 0 | 0.027 | 0.031 | 44.439 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 361 | ALA | 0 | 0.054 | 0.024 | 44.842 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 362 | GLY | 0 | -0.056 | -0.018 | 44.682 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 363 | ARG | 1 | 0.903 | 0.928 | 45.476 | 6.778 | 6.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 364 | GLN | 0 | -0.008 | 0.017 | 43.634 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 365 | PRO | 0 | 0.030 | 0.028 | 46.546 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 366 | SER | 0 | 0.009 | -0.009 | 44.888 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 367 | GLY | 0 | 0.025 | 0.030 | 46.682 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 368 | THR | 0 | -0.035 | -0.031 | 49.582 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 369 | CYS | 0 | -0.031 | -0.002 | 53.278 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 370 | ASN | 0 | 0.022 | -0.002 | 56.567 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 371 | PHE | 0 | 0.056 | 0.022 | 58.371 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 372 | SER | 0 | 0.053 | 0.014 | 62.468 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 373 | ARG | 1 | 0.818 | 0.910 | 62.987 | 4.977 | 4.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 374 | ILE | 0 | -0.035 | -0.015 | 60.821 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 375 | ASP | -1 | -0.854 | -0.903 | 65.520 | -4.650 | -4.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 376 | ASN | 0 | -0.053 | -0.034 | 67.885 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 377 | ALA | 0 | 0.063 | 0.049 | 63.266 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 378 | THR | 0 | -0.011 | -0.016 | 64.495 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 379 | LEU | 0 | -0.006 | 0.007 | 60.263 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 380 | SER | 0 | -0.033 | -0.017 | 63.062 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 381 | LEU | 0 | 0.014 | -0.004 | 61.976 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 382 | THR | 0 | 0.007 | -0.008 | 63.149 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 383 | TYR | 0 | -0.021 | -0.019 | 63.034 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 384 | LYS | 1 | 0.786 | 0.897 | 57.594 | 5.543 | 5.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 385 | THR | 0 | -0.006 | 0.005 | 64.148 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 386 | CYS | 0 | -0.059 | -0.026 | 66.516 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 387 | SER | 0 | -0.004 | -0.016 | 67.432 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 388 | ILE | 0 | -0.050 | 0.000 | 62.544 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 389 | ASP | -1 | -0.801 | -0.886 | 66.849 | -4.617 | -4.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 390 | ALA | 0 | 0.013 | 0.005 | 65.852 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 391 | THR | 0 | -0.043 | -0.051 | 66.027 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 392 | SER | 0 | 0.055 | 0.042 | 66.611 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 393 | PRO | 0 | 0.024 | 0.001 | 61.640 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 394 | ALA | 0 | 0.000 | -0.004 | 61.283 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 395 | ALA | 0 | 0.010 | 0.013 | 61.830 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 396 | VAL | 0 | -0.002 | -0.005 | 59.922 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 397 | LEU | 0 | -0.052 | -0.026 | 56.090 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 398 | GLY | 0 | 0.002 | 0.015 | 57.095 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 399 | ASN | 0 | -0.044 | -0.032 | 58.635 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 400 | THR | 0 | 0.008 | 0.008 | 58.370 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 401 | GLU | -1 | -0.870 | -0.943 | 55.507 | -5.734 | -5.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 402 | THR | 0 | -0.019 | -0.008 | 58.353 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 403 | VAL | 0 | 0.003 | 0.010 | 61.637 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 404 | THR | 0 | -0.003 | -0.030 | 61.701 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 405 | ALA | 0 | 0.026 | 0.015 | 63.459 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 406 | ASN | 0 | 0.056 | 0.018 | 65.341 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 407 | THR | 0 | 0.003 | -0.015 | 66.508 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 408 | ALA | 0 | 0.011 | -0.004 | 64.890 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 409 | THR | 0 | -0.049 | -0.042 | 66.445 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 410 | LEU | 0 | 0.014 | 0.013 | 68.747 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 411 | LEU | 0 | -0.109 | -0.039 | 62.990 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 412 | THR | 0 | 0.013 | -0.007 | 66.997 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 413 | ALA | 0 | 0.009 | 0.023 | 67.494 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 414 | LEU | 0 | -0.028 | -0.003 | 62.910 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 415 | ASN | 0 | 0.002 | 0.019 | 62.561 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 416 | ILE | 0 | 0.015 | -0.010 | 61.204 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 417 | TYR | 0 | -0.030 | -0.048 | 58.491 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 418 | ALA | 0 | 0.013 | 0.013 | 58.255 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 419 | LYS | 1 | 0.868 | 0.940 | 53.804 | 5.985 | 5.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 420 | ASN | 0 | -0.003 | 0.010 | 55.655 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 421 | TYR | 0 | -0.007 | -0.031 | 49.744 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 422 | ASN | 0 | -0.025 | -0.030 | 56.459 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 423 | VAL | 0 | 0.008 | 0.000 | 57.282 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 424 | LEU | 0 | -0.004 | 0.013 | 58.996 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 425 | ARG | 1 | 0.863 | 0.918 | 59.875 | 5.129 | 5.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 426 | ILE | 0 | -0.006 | -0.010 | 60.193 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 427 | MET | 0 | 0.025 | 0.001 | 62.503 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 428 | SER | 0 | 0.005 | 0.004 | 65.185 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 429 | GLY | 0 | 0.044 | 0.030 | 66.725 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 430 | MET | 0 | -0.032 | -0.010 | 67.519 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 431 | GLY | 0 | 0.046 | 0.007 | 65.231 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 432 | GLY | 0 | -0.008 | -0.008 | 64.976 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 433 | LEU | 0 | -0.032 | -0.009 | 62.435 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 434 | ALA | 0 | -0.040 | -0.014 | 62.328 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 435 | TYR | 0 | -0.047 | -0.015 | 60.714 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 436 | ALA | 0 | 0.021 | 0.009 | 65.123 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 437 | ASN | -1 | -0.778 | -0.854 | 66.156 | -4.977 | -4.977 | 0.000 | 0.000 | 0.000 | 0.000 |