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: 46MJN
Calculation Name: 1BI5-A-Xray547
Preferred Name:
Target Type:
Ligand Name: 3-sulfinoalanine
Ligand 3-letter code: CSD
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1BI5
Chain ID: A
UniProt ID: P30074
Base Structure: X-ray
Registration Date: 2025-10-05
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 389 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -6586769.484359 |
|---|---|
| FMO2-HF: Nuclear repulsion | 6435106.98819 |
| FMO2-HF: Total energy | -151662.496169 |
| FMO2-MP2: Total energy | -152098.044161 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -9.831 | -8.777 | 0.007 | -0.368 | -0.693 | 0 |
Interaction energy analysis for fragmet #1(A:1:MET)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 3 | SER | 0 | 0.021 | 0.000 | 3.594 | -3.154 | -2.100 | 0.007 | -0.368 | -0.693 | 0.000 |
| 4 | A | 4 | VAL | 0 | 0.043 | 0.006 | 6.378 | 4.706 | 4.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | SER | 0 | 0.036 | 0.023 | 9.026 | 3.069 | 3.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | GLU | -1 | -0.863 | -0.904 | 8.614 | -33.008 | -33.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | ILE | 0 | -0.006 | -0.004 | 7.298 | 2.317 | 2.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | ARG | 1 | 0.813 | 0.870 | 11.046 | 19.896 | 19.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | LYS | 1 | 0.966 | 0.985 | 14.283 | 17.557 | 17.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ALA | 0 | 0.018 | 0.009 | 12.538 | 1.286 | 1.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLN | 0 | 0.010 | 0.016 | 14.271 | 1.104 | 1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ARG | 1 | 0.920 | 0.984 | 15.968 | 16.302 | 16.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ALA | 0 | -0.031 | -0.003 | 19.480 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | GLU | -1 | -1.022 | -1.005 | 22.808 | -13.577 | -13.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLY | 0 | 0.019 | 0.011 | 25.103 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | PRO | 0 | 0.031 | 0.022 | 28.491 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ALA | 0 | -0.024 | -0.009 | 30.522 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | THR | 0 | -0.042 | -0.022 | 31.510 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ILE | 0 | -0.005 | -0.011 | 33.727 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | LEU | 0 | -0.011 | -0.021 | 31.836 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ALA | 0 | -0.018 | -0.013 | 36.438 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ILE | 0 | -0.027 | -0.014 | 39.090 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | GLY | 0 | -0.024 | 0.001 | 41.832 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | THR | 0 | 0.018 | 0.012 | 43.752 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ALA | 0 | -0.027 | -0.016 | 46.517 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | ASN | 0 | 0.033 | -0.009 | 48.628 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | PRO | 0 | 0.019 | 0.014 | 51.618 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | ALA | 0 | -0.001 | -0.008 | 53.698 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ASN | 0 | -0.042 | -0.008 | 56.480 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | CYS | 0 | -0.013 | -0.005 | 58.733 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | VAL | 0 | 0.019 | 0.009 | 60.339 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | GLU | -1 | -0.831 | -0.903 | 62.413 | -4.986 | -4.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | GLN | 0 | 0.001 | -0.020 | 62.344 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | SER | 0 | -0.019 | -0.017 | 65.189 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | THR | 0 | 0.018 | 0.003 | 68.437 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | TYR | 0 | 0.032 | 0.029 | 61.819 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | PRO | 0 | 0.025 | -0.009 | 67.156 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ASP | -1 | -0.826 | -0.895 | 69.426 | -4.290 | -4.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | PHE | 0 | 0.017 | 0.011 | 64.291 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | TYR | 0 | -0.008 | -0.022 | 63.658 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | PHE | 0 | 0.007 | 0.007 | 67.583 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | LYS | 1 | 0.782 | 0.891 | 70.746 | 4.331 | 4.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | ILE | 0 | 0.017 | 0.017 | 65.976 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | THR | 0 | -0.031 | -0.037 | 65.526 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ASN | 0 | -0.052 | -0.004 | 68.251 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | SER | 0 | 0.004 | -0.029 | 70.350 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | GLU | -1 | -0.792 | -0.876 | 72.786 | -4.268 | -4.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | HIS | 0 | 0.010 | 0.015 | 74.544 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | LYS | 1 | 0.848 | 0.929 | 70.082 | 4.641 | 4.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | THR | 0 | 0.037 | 0.006 | 74.745 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | GLU | -1 | -0.793 | -0.897 | 75.551 | -4.294 | -4.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | LEU | 0 | -0.063 | -0.015 | 68.984 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | LYS | 1 | 0.837 | 0.910 | 71.232 | 4.260 | 4.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | GLU | -1 | -0.912 | -0.954 | 72.392 | -4.205 | -4.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | LYS | 1 | 0.794 | 0.879 | 70.191 | 4.383 | 4.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | PHE | 0 | 0.025 | 0.002 | 64.238 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | GLN | 0 | -0.001 | -0.011 | 68.308 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ARG | 1 | 0.962 | 0.978 | 69.771 | 4.524 | 4.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | MET | 0 | -0.064 | -0.024 | 65.099 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | CYS | 0 | 0.004 | 0.019 | 65.186 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ASP | -1 | -0.852 | -0.892 | 65.915 | -4.634 | -4.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | LYS | 1 | 0.878 | 0.928 | 66.320 | 4.831 | 4.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | SER | 0 | -0.001 | -0.009 | 61.813 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | MET | 0 | -0.060 | -0.038 | 61.416 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | ILE | 0 | -0.033 | 0.014 | 58.971 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | LYS | 1 | 0.841 | 0.923 | 61.656 | 5.214 | 5.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | ARG | 1 | 0.760 | 0.854 | 59.905 | 5.194 | 5.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | ARG | 1 | 0.802 | 0.889 | 57.884 | 5.249 | 5.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | TYR | 0 | 0.025 | 0.013 | 54.826 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | MET | 0 | -0.034 | -0.011 | 55.915 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | TYR | 0 | 0.010 | -0.008 | 52.908 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | LEU | 0 | 0.000 | 0.000 | 55.473 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | THR | 0 | 0.040 | 0.024 | 58.527 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | GLU | -1 | -0.885 | -0.961 | 61.461 | -4.657 | -4.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | GLU | -1 | -0.961 | -0.978 | 63.235 | -4.876 | -4.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | ILE | 0 | 0.023 | 0.006 | 57.321 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | LEU | 0 | -0.009 | -0.002 | 61.236 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | LYS | 1 | 0.835 | 0.905 | 63.332 | 4.827 | 4.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | GLU | -1 | -0.900 | -0.925 | 61.953 | -4.978 | -4.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ASN | 0 | -0.063 | -0.035 | 59.556 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | PRO | 0 | 0.098 | 0.050 | 62.612 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ASN | 0 | -0.003 | -0.023 | 61.971 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | VAL | 0 | -0.057 | -0.033 | 58.619 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | CYS | 0 | -0.034 | -0.007 | 61.263 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | GLU | -1 | -0.893 | -0.952 | 64.561 | -4.806 | -4.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | TYR | 0 | -0.036 | -0.004 | 61.837 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | MET | 0 | -0.042 | -0.035 | 59.527 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ALA | 0 | 0.068 | 0.063 | 62.415 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | PRO | 0 | -0.020 | -0.018 | 59.342 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | SER | 0 | 0.035 | 0.003 | 58.086 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | LEU | 0 | -0.052 | -0.017 | 50.668 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ASP | -1 | -0.886 | -0.942 | 52.381 | -6.067 | -6.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | ALA | 0 | 0.077 | 0.044 | 52.776 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ARG | 1 | 0.790 | 0.877 | 53.467 | 5.594 | 5.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | GLN | 0 | -0.027 | -0.027 | 46.333 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ASP | -1 | -0.893 | -0.944 | 49.300 | -6.187 | -6.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | MET | 0 | -0.071 | -0.010 | 50.681 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | VAL | 0 | -0.006 | -0.009 | 47.690 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | VAL | 0 | -0.012 | -0.002 | 43.990 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | VAL | 0 | -0.020 | -0.001 | 44.943 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | GLU | -1 | -0.765 | -0.872 | 46.597 | -6.308 | -6.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | VAL | 0 | -0.016 | 0.006 | 42.817 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | PRO | 0 | -0.023 | -0.013 | 41.309 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ARG | 1 | 0.749 | 0.847 | 42.865 | 6.195 | 6.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | LEU | 0 | 0.011 | 0.016 | 45.540 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | GLY | 0 | 0.050 | 0.006 | 42.378 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | LYS | 1 | 0.865 | 0.925 | 41.239 | 7.054 | 7.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | GLU | -1 | -0.865 | -0.923 | 42.284 | -6.359 | -6.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | ALA | 0 | -0.009 | 0.008 | 43.138 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | ALA | 0 | 0.033 | 0.001 | 38.366 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | VAL | 0 | -0.040 | -0.026 | 39.503 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | LYS | 1 | 0.831 | 0.917 | 41.436 | 6.438 | 6.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | ALA | 0 | 0.044 | 0.034 | 38.843 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ILE | 0 | -0.011 | -0.025 | 35.615 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | LYS | 1 | 0.923 | 0.961 | 37.904 | 6.667 | 6.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | GLU | -1 | -0.805 | -0.854 | 40.487 | -7.201 | -7.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | TRP | 0 | -0.037 | -0.029 | 30.429 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | GLY | 0 | 0.032 | 0.018 | 36.461 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | GLN | 0 | -0.049 | -0.014 | 31.920 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | PRO | 0 | -0.008 | -0.010 | 30.694 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | LYS | 1 | 0.931 | 0.955 | 31.085 | 8.144 | 8.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | SER | 0 | -0.077 | -0.044 | 27.811 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | LYS | 1 | 0.962 | 0.974 | 25.542 | 10.338 | 10.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ILE | 0 | 0.004 | 0.019 | 27.146 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | THR | 0 | -0.064 | -0.024 | 23.543 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | HIS | 0 | -0.024 | -0.034 | 23.481 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | LEU | 0 | -0.020 | -0.004 | 27.765 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | ILE | 0 | 0.011 | 0.011 | 31.377 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | VAL | 0 | -0.008 | -0.006 | 33.620 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | CYS | 0 | -0.033 | -0.014 | 36.986 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | THR | 0 | -0.004 | -0.012 | 39.847 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | THR | 0 | -0.014 | -0.032 | 43.149 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | SER | 0 | -0.020 | 0.002 | 45.929 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | GLY | 0 | 0.086 | 0.035 | 46.592 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | VAL | 0 | -0.098 | -0.064 | 42.663 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | ASP | -1 | -0.817 | -0.900 | 41.614 | -7.217 | -7.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | MET | 0 | -0.090 | -0.040 | 38.054 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | PRO | 0 | -0.018 | -0.024 | 35.572 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | GLY | 0 | 0.112 | 0.068 | 36.568 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | ALA | 0 | 0.047 | 0.004 | 37.867 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | ASP | -1 | -0.760 | -0.888 | 33.224 | -9.113 | -9.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | TYR | 0 | -0.030 | 0.004 | 33.322 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | GLN | 0 | 0.043 | 0.020 | 35.184 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | LEU | 0 | 0.019 | 0.011 | 37.081 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | THR | 0 | -0.037 | -0.042 | 31.419 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | LYS | 1 | 0.940 | 0.975 | 34.370 | 7.512 | 7.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | LEU | 0 | -0.002 | 0.004 | 36.390 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | LEU | 0 | 0.021 | 0.023 | 36.056 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | GLY | 0 | 0.015 | 0.024 | 34.765 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | LEU | 0 | -0.034 | -0.015 | 30.938 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | ARG | 1 | 0.921 | 0.962 | 26.120 | 10.008 | 10.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | PRO | 0 | 0.048 | 0.018 | 26.063 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | TYR | 0 | 0.002 | -0.008 | 22.498 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | VAL | 0 | -0.040 | -0.005 | 24.148 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | LYS | 1 | 0.917 | 0.964 | 20.621 | 13.529 | 13.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | ARG | 1 | 0.874 | 0.931 | 26.279 | 10.233 | 10.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | TYR | 0 | 0.035 | 0.012 | 25.580 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | MET | 0 | -0.018 | 0.015 | 31.901 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | MET | 0 | -0.001 | 0.004 | 34.847 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | TYR | 0 | 0.060 | 0.015 | 37.486 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | GLN | 0 | -0.047 | -0.020 | 40.531 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | GLN | 0 | -0.027 | -0.014 | 38.523 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | GLY | 0 | 0.076 | 0.041 | 42.754 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | CYS | 0 | -0.069 | -0.039 | 45.013 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | PHE | 0 | 0.016 | 0.033 | 40.606 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | ALA | 0 | 0.030 | 0.005 | 40.869 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | GLY | 0 | 0.051 | 0.020 | 40.275 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | GLY | 0 | -0.003 | -0.007 | 40.336 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | THR | 0 | -0.019 | -0.037 | 36.488 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | VAL | 0 | -0.038 | -0.024 | 35.741 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | LEU | 0 | -0.004 | 0.011 | 34.943 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | ARG | 1 | 0.880 | 0.903 | 33.945 | 8.734 | 8.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | LEU | 0 | -0.016 | -0.003 | 29.777 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | ALA | 0 | -0.020 | -0.031 | 30.304 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | LYS | 1 | 0.876 | 0.923 | 30.211 | 10.008 | 10.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | ASP | -1 | -0.871 | -0.925 | 27.404 | -11.333 | -11.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | LEU | 0 | -0.099 | -0.057 | 25.808 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | ALA | 0 | -0.015 | 0.002 | 25.255 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | GLU | -1 | -0.732 | -0.851 | 25.236 | -11.118 | -11.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | ASN | 0 | -0.006 | 0.009 | 20.506 | -0.908 | -0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | ASN | 0 | -0.126 | -0.069 | 20.354 | -1.726 | -1.726 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | LYS | 1 | 0.932 | 0.952 | 16.160 | 17.172 | 17.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | GLY | 0 | -0.012 | -0.010 | 20.885 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | ALA | 0 | -0.050 | -0.008 | 23.389 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | ARG | 1 | 0.693 | 0.810 | 24.800 | 10.838 | 10.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | VAL | 0 | 0.014 | 0.010 | 28.194 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | LEU | 0 | 0.005 | 0.011 | 30.191 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | VAL | 0 | 0.010 | 0.001 | 33.310 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | VAL | 0 | -0.008 | -0.005 | 35.781 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | CYS | 0 | 0.004 | 0.032 | 38.958 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | SER | 0 | -0.045 | -0.051 | 41.765 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | GLU | -1 | -0.715 | -0.793 | 44.530 | -7.039 | -7.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | VAL | 0 | 0.025 | 0.002 | 47.615 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | THR | 0 | 0.007 | -0.046 | 50.669 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | ALA | 0 | 0.011 | 0.017 | 53.128 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | VAL | 0 | -0.015 | -0.003 | 49.780 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | THR | 0 | 0.011 | -0.003 | 52.479 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | PHE | 0 | 0.015 | 0.017 | 55.131 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | ARG | 1 | 0.791 | 0.897 | 56.459 | 5.548 | 5.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | GLY | 0 | 0.077 | 0.056 | 61.471 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | PRO | 0 | -0.038 | -0.010 | 64.944 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | SER | 0 | -0.022 | -0.026 | 65.741 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | ASP | -1 | -0.872 | -0.958 | 67.255 | -4.585 | -4.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | THR | 0 | -0.034 | -0.022 | 66.670 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | HIS | 0 | -0.027 | 0.008 | 62.592 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | LEU | 0 | 0.062 | 0.014 | 63.795 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | ASP | -1 | -0.801 | -0.893 | 59.378 | -5.401 | -5.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | SER | 0 | 0.038 | 0.002 | 59.328 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | LEU | 0 | -0.047 | -0.014 | 60.397 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | VAL | 0 | 0.049 | 0.005 | 59.555 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | GLY | 0 | -0.009 | -0.005 | 57.920 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | GLN | 0 | -0.007 | 0.004 | 58.461 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | ALA | 0 | -0.001 | 0.009 | 60.899 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | LEU | 0 | -0.019 | -0.008 | 57.726 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | PHE | 0 | -0.020 | -0.003 | 51.581 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | GLY | 0 | 0.042 | 0.031 | 54.251 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | ASP | -1 | -0.756 | -0.835 | 51.820 | -6.065 | -6.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | GLY | 0 | 0.019 | -0.008 | 49.638 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | ALA | 0 | -0.053 | -0.009 | 44.372 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | ALA | 0 | 0.004 | -0.002 | 43.962 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | ALA | 0 | -0.043 | -0.019 | 39.256 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | LEU | 0 | 0.031 | 0.016 | 36.762 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | ILE | 0 | -0.028 | -0.013 | 32.737 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | VAL | 0 | 0.043 | 0.016 | 31.644 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | GLY | 0 | -0.001 | -0.008 | 29.138 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | SER | 0 | 0.049 | 0.033 | 26.473 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | ASP | -1 | -0.822 | -0.911 | 24.737 | -12.184 | -12.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | PRO | 0 | -0.002 | 0.011 | 28.023 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | VAL | 0 | -0.022 | -0.019 | 28.602 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | PRO | 0 | 0.030 | 0.008 | 31.072 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | GLU | -1 | -0.937 | -0.969 | 34.148 | -8.043 | -8.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | ILE | 0 | -0.075 | -0.025 | 32.743 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | GLU | -1 | -0.743 | -0.829 | 31.125 | -9.656 | -9.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | LYS | 1 | 0.979 | 0.983 | 35.290 | 7.152 | 7.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | PRO | 0 | -0.001 | -0.004 | 35.373 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | ILE | 0 | -0.039 | 0.008 | 37.729 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | PHE | 0 | 0.038 | 0.016 | 38.963 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | GLU | -1 | -0.846 | -0.884 | 35.692 | -8.965 | -8.965 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | MET | 0 | -0.042 | -0.012 | 33.646 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | VAL | 0 | -0.002 | 0.007 | 34.542 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | TRP | 0 | 0.015 | -0.005 | 34.659 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | THR | 0 | -0.019 | -0.022 | 34.941 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | ALA | 0 | 0.020 | 0.030 | 36.009 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | GLN | 0 | -0.009 | -0.002 | 37.926 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | THR | 0 | -0.019 | -0.013 | 39.300 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | ILE | 0 | 0.028 | 0.016 | 41.896 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | ALA | 0 | -0.007 | 0.011 | 44.670 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | PRO | 0 | 0.011 | 0.018 | 48.141 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | ASP | -1 | -0.897 | -0.967 | 50.052 | -5.925 | -5.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | SER | 0 | -0.055 | -0.036 | 49.350 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | GLU | -1 | -0.895 | -0.937 | 50.004 | -6.375 | -6.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | GLY | 0 | 0.056 | 0.030 | 51.174 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | ALA | 0 | -0.039 | -0.023 | 52.501 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | ILE | 0 | -0.031 | -0.024 | 50.760 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | ASP | -1 | -0.863 | -0.929 | 50.528 | -6.323 | -6.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | GLY | 0 | 0.007 | -0.008 | 50.656 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | HIS | 0 | -0.045 | -0.014 | 49.967 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | LEU | 0 | 0.021 | 0.013 | 47.668 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | ARG | 1 | 0.920 | 0.953 | 50.862 | 5.980 | 5.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | GLU | -1 | -0.826 | -0.922 | 53.644 | -5.749 | -5.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | ALA | 0 | -0.001 | 0.020 | 55.634 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | GLY | 0 | 0.050 | 0.032 | 53.987 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | LEU | 0 | -0.058 | -0.024 | 49.662 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | THR | 0 | -0.018 | -0.027 | 53.283 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | PHE | 0 | -0.017 | -0.020 | 53.440 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | HIS | 0 | 0.027 | 0.038 | 54.289 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | LEU | 0 | -0.013 | -0.014 | 55.200 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | LEU | 0 | 0.008 | 0.020 | 55.995 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | LYS | 1 | 0.787 | 0.884 | 54.136 | 5.978 | 5.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | ASP | -1 | -0.835 | -0.916 | 58.064 | -5.457 | -5.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | VAL | 0 | 0.052 | 0.027 | 53.606 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | PRO | 0 | 0.009 | 0.003 | 55.089 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | GLY | 0 | 0.031 | 0.049 | 56.716 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | ILE | 0 | -0.039 | -0.017 | 51.869 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | VAL | 0 | 0.023 | 0.016 | 51.077 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | SER | 0 | -0.035 | -0.035 | 52.654 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | LYS | 1 | 0.900 | 0.937 | 54.250 | 5.877 | 5.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | ASN | 0 | -0.060 | -0.043 | 49.227 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | ILE | 0 | 0.008 | 0.016 | 48.985 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | THR | 0 | 0.036 | 0.005 | 49.305 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | LYS | 1 | 0.940 | 0.982 | 44.993 | 7.061 | 7.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | ALA | 0 | 0.023 | 0.009 | 44.802 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | LEU | 0 | -0.012 | 0.003 | 44.659 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | VAL | 0 | 0.021 | 0.007 | 46.014 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | GLU | -1 | -0.978 | -0.992 | 39.883 | -8.089 | -8.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | ALA | 0 | -0.024 | -0.010 | 41.293 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | PHE | 0 | -0.009 | -0.020 | 41.794 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | GLU | -1 | -0.892 | -0.935 | 44.255 | -6.731 | -6.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | PRO | 0 | -0.072 | -0.040 | 39.350 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | LEU | 0 | -0.054 | -0.023 | 39.102 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | GLY | 0 | -0.012 | 0.010 | 42.521 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | ILE | 0 | -0.083 | -0.030 | 45.470 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | SER | 0 | 0.060 | 0.013 | 47.977 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | ASP | -1 | -0.863 | -0.926 | 50.750 | -5.811 | -5.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | TYR | 0 | 0.058 | 0.020 | 48.851 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | ASN | 0 | -0.006 | -0.017 | 52.514 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | SER | 0 | -0.081 | -0.043 | 51.355 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | ILE | 0 | 0.033 | 0.030 | 47.560 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | PHE | 0 | -0.001 | 0.003 | 43.534 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | TRP | 0 | 0.009 | -0.017 | 48.264 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | ILE | 0 | -0.011 | 0.001 | 45.604 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | ALA | 0 | 0.008 | -0.001 | 48.203 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 303 | HIS | 0 | 0.025 | 0.012 | 48.079 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 304 | PRO | 0 | 0.023 | 0.021 | 49.943 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 305 | GLY | 0 | -0.052 | -0.035 | 53.118 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 306 | GLY | 0 | 0.060 | 0.008 | 54.046 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 307 | PRO | 0 | -0.013 | 0.015 | 57.516 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 308 | ALA | 0 | 0.043 | 0.019 | 59.592 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 309 | ILE | 0 | -0.026 | -0.008 | 53.491 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 310 | LEU | 0 | 0.015 | 0.004 | 54.327 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 311 | ASP | -1 | -0.800 | -0.887 | 57.138 | -5.284 | -5.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 312 | GLN | 0 | -0.002 | -0.013 | 58.874 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 313 | VAL | 0 | -0.016 | -0.007 | 53.259 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 314 | GLU | -1 | -0.852 | -0.919 | 56.385 | -5.396 | -5.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 315 | GLN | 0 | -0.020 | -0.020 | 58.530 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 316 | LYS | 1 | 0.866 | 0.953 | 55.460 | 5.803 | 5.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 317 | LEU | 0 | -0.045 | -0.034 | 52.749 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 318 | ALA | 0 | -0.009 | 0.016 | 56.916 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 319 | LEU | 0 | -0.047 | -0.009 | 54.243 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 320 | LYS | 1 | 0.951 | 0.976 | 58.314 | 5.550 | 5.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 321 | PRO | 0 | 0.068 | 0.029 | 59.022 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 322 | GLU | -1 | -0.898 | -0.957 | 58.904 | -5.317 | -5.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 323 | LYS | 1 | 0.790 | 0.905 | 52.492 | 6.007 | 6.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 324 | MET | 0 | 0.010 | 0.009 | 54.060 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 325 | ASN | 0 | 0.010 | 0.009 | 56.107 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 326 | ALA | 0 | 0.054 | 0.026 | 51.730 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 327 | THR | 0 | 0.017 | -0.008 | 52.195 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 328 | ARG | 1 | 0.771 | 0.844 | 53.608 | 5.431 | 5.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 329 | GLU | -1 | -0.903 | -0.939 | 55.882 | -5.356 | -5.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 330 | VAL | 0 | -0.044 | -0.024 | 51.172 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 331 | LEU | 0 | -0.010 | -0.003 | 54.453 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 332 | SER | 0 | 0.007 | -0.002 | 56.643 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 333 | GLU | -1 | -0.775 | -0.883 | 56.811 | -5.161 | -5.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 334 | TYR | 0 | -0.009 | -0.010 | 53.346 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 335 | GLY | 0 | 0.042 | 0.032 | 55.785 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 336 | ASN | 0 | -0.003 | -0.001 | 52.171 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 337 | MET | 0 | 0.024 | 0.020 | 49.747 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 338 | SER | 0 | -0.013 | -0.039 | 47.369 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 339 | SER | 0 | -0.034 | -0.046 | 43.089 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 340 | ALA | 0 | 0.025 | 0.001 | 44.389 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 341 | CYS | 0 | -0.053 | 0.004 | 45.475 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 342 | VAL | 0 | 0.052 | 0.017 | 43.983 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 343 | LEU | 0 | -0.012 | -0.015 | 40.782 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 344 | PHE | 0 | 0.031 | 0.001 | 44.593 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 345 | ILE | 0 | -0.037 | 0.006 | 47.860 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 346 | LEU | 0 | 0.028 | 0.019 | 41.865 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 347 | ASP | -1 | -0.769 | -0.861 | 45.893 | -6.722 | -6.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 348 | GLU | -1 | -0.792 | -0.883 | 46.959 | -5.801 | -5.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 349 | MET | 0 | -0.015 | 0.019 | 48.273 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 350 | ARG | 1 | 0.772 | 0.866 | 43.691 | 7.107 | 7.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 351 | LYS | 1 | 0.774 | 0.887 | 46.947 | 6.629 | 6.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 352 | LYS | 1 | 0.853 | 0.908 | 50.245 | 5.799 | 5.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 353 | SER | 0 | -0.005 | -0.018 | 49.613 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 354 | THR | 0 | -0.035 | -0.033 | 47.406 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 355 | GLN | 0 | -0.071 | -0.027 | 50.747 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 356 | ASN | 0 | -0.058 | -0.033 | 54.028 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 357 | GLY | 0 | -0.008 | 0.009 | 53.465 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 358 | LEU | 0 | -0.033 | -0.004 | 51.898 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 359 | LYS | 1 | 0.960 | 0.958 | 49.796 | 5.939 | 5.939 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 360 | THR | 0 | -0.025 | -0.006 | 46.009 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 361 | THR | 0 | 0.047 | 0.001 | 43.333 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 362 | GLY | 0 | 0.024 | 0.002 | 46.515 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 363 | GLU | -1 | -0.906 | -0.973 | 47.541 | -6.092 | -6.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 364 | GLY | 0 | -0.048 | -0.016 | 49.966 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 365 | LEU | 0 | -0.053 | -0.010 | 49.417 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 366 | GLU | -1 | -0.858 | -0.911 | 42.989 | -7.535 | -7.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 367 | TRP | 0 | 0.046 | 0.009 | 39.291 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 368 | GLY | 0 | 0.055 | 0.020 | 44.115 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 369 | VAL | 0 | -0.049 | -0.011 | 44.058 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 370 | LEU | 0 | 0.005 | 0.007 | 42.119 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 371 | PHE | 0 | 0.002 | -0.004 | 43.919 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 372 | GLY | 0 | 0.002 | 0.003 | 44.780 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 373 | PHE | 0 | 0.019 | -0.006 | 45.701 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 374 | GLY | 0 | 0.014 | -0.008 | 47.427 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 375 | PRO | 0 | 0.058 | 0.022 | 46.369 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 376 | GLY | 0 | -0.007 | 0.030 | 45.923 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 377 | LEU | 0 | 0.005 | 0.011 | 47.129 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 378 | THR | 0 | -0.042 | -0.049 | 42.263 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 379 | ILE | 0 | -0.046 | -0.030 | 44.448 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 380 | GLU | -1 | -0.748 | -0.818 | 39.064 | -8.596 | -8.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 381 | THR | 0 | 0.003 | -0.007 | 41.043 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 382 | VAL | 0 | -0.013 | -0.014 | 38.434 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 383 | VAL | 0 | 0.010 | 0.020 | 39.568 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 384 | LEU | 0 | -0.029 | -0.028 | 39.182 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 385 | ARG | 1 | 0.838 | 0.906 | 37.341 | 8.424 | 8.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 386 | SER | 0 | -0.059 | -0.044 | 40.764 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 387 | VAL | 0 | -0.027 | -0.007 | 39.395 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 388 | ALA | 0 | -0.017 | -0.017 | 42.145 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 389 | ILE | -1 | -0.936 | -0.970 | 44.379 | -6.815 | -6.815 | 0.000 | 0.000 | 0.000 | 0.000 |