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: NZLYQ
Calculation Name: 1CE2-A-Xray547
Preferred Name:
Target Type:
Ligand Name: carbonate ion | fe (iii) ion
Ligand 3-letter code: CO3 | FE
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1CE2
Chain ID: A
UniProt ID: O77698
Base Structure: X-ray
Registration Date: 2025-09-02
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 | 672 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -15577739.36743 |
|---|---|
| FMO2-HF: Nuclear repulsion | 15307097.103914 |
| FMO2-HF: Total energy | -270642.263516 |
| FMO2-MP2: Total energy | -271415.43136 |
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:ALA)
Summations of interaction energy for
fragment #1(A:1: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. |
| 238.067 | 242.102 | 1.537 | -2.24 | -3.332 | -0.015 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | ARG | 1 | 1.056 | 1.023 | 3.321 | 47.017 | 49.251 | 0.004 | -1.016 | -1.221 | -0.004 |
| 4 | A | 4 | LYS | 1 | 0.939 | 0.973 | 2.168 | 55.709 | 57.206 | 1.533 | -1.173 | -1.857 | -0.011 |
| 5 | A | 5 | ASN | 0 | -0.054 | -0.051 | 4.089 | -1.897 | -1.593 | 0.000 | -0.051 | -0.254 | 0.000 |
| 6 | A | 6 | VAL | 0 | 0.030 | 0.027 | 5.992 | 0.857 | 0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | ARG | 1 | 0.801 | 0.869 | 8.944 | 30.504 | 30.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | TRP | 0 | 0.078 | 0.034 | 11.572 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | CYS | 0 | -0.088 | -0.036 | 14.960 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | THR | 0 | -0.031 | -0.027 | 17.974 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ILE | 0 | 0.064 | 0.023 | 20.838 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | SER | 0 | 0.041 | 0.023 | 23.987 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLN | 0 | 0.107 | 0.057 | 23.774 | -1.036 | -1.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | PRO | 0 | 0.053 | 0.021 | 24.439 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLU | -1 | -0.772 | -0.869 | 22.113 | -13.744 | -13.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | TRP | 0 | 0.021 | 0.016 | 17.327 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | LEU | 0 | 0.002 | -0.013 | 19.870 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | LYS | 1 | 0.767 | 0.885 | 21.788 | 12.533 | 12.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | CYS | 0 | 0.010 | 0.015 | 11.063 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | HIS | 0 | 0.036 | -0.003 | 15.537 | -1.471 | -1.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ARG | 1 | 0.937 | 0.973 | 17.824 | 12.545 | 12.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | TRP | 0 | 0.022 | 0.020 | 16.910 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | GLN | 0 | -0.037 | -0.037 | 12.214 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | TRP | 0 | 0.003 | 0.005 | 14.212 | -1.004 | -1.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ARG | 1 | 0.938 | 0.965 | 16.579 | 13.707 | 13.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | MET | 0 | -0.016 | 0.005 | 12.963 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | LYS | 1 | 0.871 | 0.929 | 7.905 | 31.354 | 31.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LYS | 1 | 0.939 | 0.973 | 13.069 | 16.679 | 16.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | LEU | 0 | 0.003 | 0.017 | 15.523 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | GLY | 0 | 0.018 | 0.022 | 12.516 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ALA | 0 | 0.007 | 0.010 | 11.642 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | PRO | 0 | -0.036 | -0.030 | 7.470 | -3.153 | -3.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | SER | 0 | 0.021 | 0.010 | 6.459 | 1.113 | 1.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ILE | 0 | 0.049 | 0.037 | 8.491 | -2.122 | -2.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | THR | 0 | -0.013 | 0.000 | 8.359 | -0.641 | -0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | VAL | 0 | 0.025 | 0.009 | 13.710 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | ARG | 1 | 0.871 | 0.947 | 16.066 | 15.361 | 15.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | ARG | 1 | 0.882 | 0.927 | 19.078 | 15.582 | 15.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | ALA | 0 | 0.031 | 0.022 | 22.354 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | SER | 0 | 0.021 | 0.015 | 25.660 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | VAL | 0 | 0.043 | 0.012 | 25.302 | -0.575 | -0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | LEU | 0 | 0.050 | 0.015 | 24.956 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | GLU | -1 | -0.818 | -0.905 | 23.182 | -13.282 | -13.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | ILE | 0 | 0.029 | 0.027 | 20.315 | -0.840 | -0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | ARG | 1 | 1.011 | 1.015 | 21.169 | 11.965 | 11.965 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | ALA | 0 | 0.010 | 0.005 | 17.746 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | ILE | 0 | -0.015 | 0.008 | 16.313 | -1.486 | -1.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | THR | 0 | -0.029 | -0.002 | 16.405 | -0.966 | -0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | GLU | -1 | -0.898 | -0.960 | 17.568 | -15.873 | -15.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | LYS | 1 | 0.818 | 0.902 | 11.927 | 21.441 | 21.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | LYS | 1 | 0.949 | 0.985 | 12.644 | 16.831 | 16.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | ALA | 0 | -0.024 | -0.017 | 13.243 | -1.413 | -1.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | ASP | -1 | -0.801 | -0.863 | 10.144 | -32.054 | -32.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | ALA | 0 | 0.046 | 0.031 | 13.585 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | VAL | 0 | 0.005 | 0.000 | 16.213 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | THR | 0 | 0.012 | -0.005 | 19.656 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | LEU | 0 | -0.040 | -0.016 | 22.837 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | ASP | -1 | -0.704 | -0.834 | 25.970 | -9.733 | -9.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | GLY | 0 | 0.072 | 0.024 | 29.552 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | GLY | 0 | 0.031 | 0.020 | 31.232 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | MET | 0 | -0.016 | -0.017 | 28.081 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | VAL | 0 | -0.050 | -0.020 | 26.205 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | PHE | 0 | 0.039 | 0.021 | 28.026 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | GLU | -1 | -0.862 | -0.915 | 29.893 | -9.753 | -9.753 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | ALA | 0 | -0.032 | -0.030 | 24.607 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | GLY | 0 | 0.014 | 0.011 | 25.375 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | ARG | 1 | 0.921 | 0.978 | 27.194 | 9.689 | 9.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | ASP | -1 | -0.783 | -0.894 | 27.324 | -11.505 | -11.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | PRO | 0 | -0.028 | -0.011 | 26.471 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | TYR | 0 | -0.057 | -0.035 | 23.647 | -0.559 | -0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | LYS | 1 | 0.879 | 0.943 | 22.404 | 11.561 | 11.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | LEU | 0 | -0.031 | -0.001 | 19.504 | -0.840 | -0.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | ARG | 1 | 0.853 | 0.934 | 19.325 | 15.516 | 15.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | PRO | 0 | 0.005 | 0.001 | 21.278 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | VAL | 0 | -0.020 | -0.024 | 17.643 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 78 | ALA | 0 | -0.029 | -0.024 | 20.572 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | ALA | 0 | 0.041 | 0.041 | 22.367 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | GLU | -1 | -0.770 | -0.878 | 25.751 | -11.988 | -11.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 81 | ILE | 0 | 0.004 | 0.024 | 27.121 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 82 | TYR | 0 | -0.054 | -0.060 | 29.550 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | GLY | 0 | 0.051 | 0.037 | 33.064 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 84 | THR | 0 | -0.002 | -0.022 | 36.029 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 85 | LYS | 1 | 0.897 | 0.957 | 34.057 | 8.702 | 8.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 86 | GLU | -1 | -0.859 | -0.951 | 35.497 | -8.502 | -8.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | SER | 0 | -0.038 | -0.010 | 38.055 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | PRO | 0 | 0.020 | 0.017 | 33.570 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | GLN | 0 | -0.025 | -0.010 | 34.611 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | THR | 0 | 0.003 | -0.002 | 30.251 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | HIS | 0 | 0.016 | 0.016 | 32.726 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | TYR | 0 | -0.030 | -0.025 | 33.162 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | TYR | 0 | 0.010 | 0.010 | 37.177 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | ALA | 0 | -0.012 | -0.001 | 39.828 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | VAL | 0 | 0.037 | -0.001 | 41.060 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | ALA | 0 | 0.039 | 0.028 | 43.675 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | VAL | 0 | -0.035 | -0.011 | 44.912 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | VAL | 0 | 0.041 | 0.010 | 47.415 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | LYS | 1 | 0.903 | 0.963 | 49.920 | 6.449 | 6.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | LYS | 1 | 0.893 | 0.926 | 52.695 | 5.873 | 5.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | GLY | 0 | 0.005 | 0.006 | 55.539 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | SER | 0 | -0.056 | -0.013 | 55.936 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | ASN | 0 | -0.016 | -0.024 | 58.000 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | PHE | 0 | -0.008 | 0.018 | 52.859 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | GLN | 0 | 0.080 | 0.036 | 55.854 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | LEU | 0 | -0.006 | -0.012 | 49.668 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | ASP | -1 | -0.838 | -0.916 | 53.742 | -5.639 | -5.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | GLN | 0 | -0.086 | -0.054 | 56.126 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | LEU | 0 | -0.022 | -0.019 | 50.211 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | GLN | 0 | 0.021 | 0.026 | 53.602 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | GLY | 0 | 0.000 | -0.010 | 55.101 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | ARG | 1 | 0.838 | 0.932 | 52.494 | 5.818 | 5.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | ASN | 0 | 0.014 | 0.026 | 50.418 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | SER | 0 | -0.002 | -0.024 | 46.081 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | CYS | 0 | 0.019 | 0.019 | 42.437 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | HIS | 0 | 0.050 | 0.025 | 40.541 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | THR | 0 | -0.016 | -0.011 | 35.601 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | GLY | 0 | -0.014 | -0.013 | 35.335 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | LEU | 0 | 0.030 | 0.012 | 36.398 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | GLY | 0 | 0.008 | 0.012 | 35.012 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | ARG | 1 | 0.895 | 0.966 | 31.711 | 9.699 | 9.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | SER | 0 | -0.008 | -0.043 | 33.669 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | ALA | 0 | 0.000 | -0.004 | 36.285 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | GLY | 0 | 0.009 | 0.020 | 37.638 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | TRP | 0 | 0.030 | 0.008 | 38.446 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 126 | ASN | 0 | -0.014 | -0.026 | 35.566 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 127 | ILE | 0 | 0.008 | 0.007 | 39.526 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 128 | PRO | 0 | -0.008 | 0.003 | 41.478 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 129 | MET | 0 | 0.018 | 0.017 | 43.411 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 130 | GLY | 0 | -0.018 | 0.001 | 44.179 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 131 | ILE | 0 | -0.044 | -0.029 | 45.527 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 132 | LEU | 0 | 0.010 | -0.004 | 47.898 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 133 | ARG | 1 | 0.866 | 0.959 | 46.709 | 6.909 | 6.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 134 | PRO | 0 | -0.024 | -0.015 | 50.126 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 135 | TYR | 0 | 0.020 | 0.004 | 52.765 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 136 | LEU | 0 | -0.052 | -0.024 | 48.018 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 137 | SER | 0 | -0.002 | 0.003 | 52.700 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 138 | TRP | 0 | -0.041 | -0.035 | 45.260 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 139 | THR | 0 | 0.011 | -0.008 | 52.399 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 140 | GLU | -1 | -0.786 | -0.905 | 47.524 | -6.586 | -6.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 141 | SER | 0 | -0.039 | -0.017 | 49.256 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 142 | LEU | 0 | -0.032 | 0.003 | 51.488 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 143 | GLU | -1 | -0.827 | -0.885 | 49.300 | -6.284 | -6.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 144 | PRO | 0 | 0.035 | 0.029 | 44.165 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 145 | LEU | 0 | 0.027 | 0.013 | 42.787 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 146 | GLN | 0 | -0.015 | -0.020 | 40.616 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 147 | GLY | 0 | 0.034 | 0.024 | 45.479 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 148 | ALA | 0 | 0.034 | 0.023 | 48.978 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 149 | VAL | 0 | -0.003 | -0.011 | 45.819 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 150 | ALA | 0 | -0.043 | -0.025 | 48.275 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 151 | LYS | 1 | 0.848 | 0.907 | 49.919 | 6.195 | 6.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 152 | PHE | 0 | -0.022 | 0.010 | 50.958 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 153 | PHE | 0 | -0.001 | -0.014 | 47.084 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 154 | SER | 0 | -0.001 | -0.001 | 51.805 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 155 | ALA | 0 | 0.050 | 0.036 | 49.888 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 156 | SER | 0 | -0.041 | -0.044 | 45.570 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 157 | CYS | 0 | -0.191 | -0.051 | 40.874 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 158 | VAL | 0 | 0.004 | -0.002 | 39.822 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 159 | PRO | 0 | 0.038 | 0.005 | 36.028 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 160 | CYS | 0 | -0.138 | -0.081 | 31.271 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 161 | VAL | 0 | 0.024 | 0.027 | 35.844 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 162 | ASP | -1 | -0.823 | -0.907 | 39.398 | -7.898 | -7.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 163 | ARG | 1 | 0.894 | 0.924 | 38.725 | 8.257 | 8.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 164 | GLN | 0 | -0.057 | -0.021 | 42.715 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 165 | ALA | 0 | 0.019 | 0.010 | 43.934 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 166 | TYR | 0 | -0.008 | -0.017 | 43.368 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 167 | PRO | 0 | 0.043 | 0.021 | 45.666 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 168 | ASN | 0 | -0.002 | 0.003 | 46.884 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 169 | LEU | 0 | 0.026 | 0.004 | 44.195 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 170 | CYS | 0 | -0.046 | -0.046 | 38.602 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 171 | GLN | 0 | 0.032 | 0.025 | 43.985 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 172 | LEU | 0 | -0.028 | -0.004 | 45.828 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 174 | LYS | 1 | 0.938 | 0.955 | 41.177 | 7.430 | 7.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 175 | GLY | 0 | -0.055 | -0.024 | 38.504 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 176 | GLU | -1 | -0.944 | -0.965 | 38.212 | -8.166 | -8.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 177 | GLY | 0 | 0.086 | 0.043 | 38.754 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 178 | GLU | -1 | -0.938 | -0.968 | 36.156 | -8.888 | -8.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 179 | ASN | 0 | -0.058 | -0.045 | 34.163 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 180 | GLN | 0 | 0.001 | 0.019 | 36.631 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 182 | ALA | 0 | 0.021 | 0.033 | 33.167 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 184 | SER | 0 | -0.009 | -0.028 | 28.926 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 185 | PRO | 0 | -0.021 | -0.008 | 28.836 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 186 | ARG | 1 | 0.840 | 0.922 | 27.133 | 11.172 | 11.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 187 | GLU | -1 | -0.685 | -0.830 | 32.977 | -8.011 | -8.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 188 | PRO | 0 | -0.023 | -0.020 | 35.586 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 189 | TYR | 0 | -0.048 | -0.048 | 37.457 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 190 | PHE | 0 | 0.006 | 0.008 | 30.247 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 191 | GLY | 0 | -0.043 | -0.029 | 33.789 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 192 | TYR | 0 | -0.003 | -0.019 | 32.342 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 193 | SER | 0 | 0.056 | 0.020 | 35.523 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 194 | GLY | 0 | 0.032 | 0.040 | 36.685 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 195 | ALA | 0 | 0.016 | 0.007 | 38.225 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 196 | PHE | 0 | 0.033 | -0.002 | 40.288 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 197 | LYS | 1 | 0.866 | 0.927 | 40.677 | 7.654 | 7.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 199 | LEU | 0 | 0.021 | 0.030 | 44.286 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 200 | GLN | 0 | -0.067 | -0.036 | 43.787 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 201 | ASP | -1 | -0.811 | -0.900 | 44.849 | -7.152 | -7.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 202 | GLY | 0 | -0.015 | -0.003 | 47.771 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 203 | ALA | 0 | -0.002 | 0.017 | 47.243 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 204 | GLY | 0 | 0.008 | -0.013 | 48.135 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 205 | ASP | -1 | -0.817 | -0.895 | 49.073 | -6.017 | -6.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 206 | VAL | 0 | -0.015 | -0.026 | 47.291 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 207 | ALA | 0 | -0.037 | -0.006 | 43.219 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 208 | PHE | 0 | 0.010 | 0.015 | 42.405 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 209 | VAL | 0 | -0.037 | -0.028 | 39.349 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 210 | LYS | 1 | 0.872 | 0.966 | 33.869 | 9.305 | 9.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 211 | GLU | -1 | -0.695 | -0.857 | 38.444 | -8.410 | -8.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 212 | THR | 0 | -0.058 | -0.055 | 36.406 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 213 | THR | 0 | -0.024 | -0.031 | 38.285 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 214 | VAL | 0 | 0.056 | 0.033 | 39.387 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 215 | PHE | 0 | 0.010 | 0.001 | 40.968 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 216 | GLU | -1 | -0.819 | -0.879 | 34.663 | -9.312 | -9.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 217 | ASN | 0 | -0.119 | -0.079 | 38.079 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 218 | LEU | 0 | 0.006 | 0.024 | 40.865 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 219 | PRO | 0 | 0.018 | 0.010 | 41.877 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 220 | GLU | -1 | -0.840 | -0.907 | 44.208 | -6.716 | -6.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 221 | LYS | 1 | 0.801 | 0.880 | 48.042 | 6.162 | 6.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 222 | ALA | 0 | 0.065 | 0.026 | 50.129 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 223 | ASP | -1 | -0.872 | -0.935 | 48.563 | -6.436 | -6.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 224 | ARG | 1 | 0.800 | 0.875 | 45.406 | 7.001 | 7.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 225 | ASP | -1 | -0.819 | -0.885 | 49.196 | -6.082 | -6.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 226 | GLN | 0 | -0.036 | -0.009 | 51.730 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 227 | TYR | 0 | -0.044 | -0.026 | 48.710 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 228 | GLU | -1 | -0.816 | -0.892 | 51.092 | -5.752 | -5.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 229 | LEU | 0 | -0.046 | -0.020 | 46.296 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 230 | LEU | 0 | 0.019 | 0.005 | 49.625 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 231 | CYS | 0 | -0.101 | -0.035 | 49.188 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 232 | LEU | 0 | 0.011 | -0.012 | 48.448 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 233 | ASN | 0 | -0.006 | 0.022 | 52.383 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 234 | ASN | 0 | 0.022 | 0.015 | 55.292 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 235 | THR | 0 | -0.026 | -0.021 | 55.743 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 236 | ARG | 1 | 0.840 | 0.913 | 54.221 | 5.756 | 5.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 237 | ALA | 0 | 0.018 | 0.012 | 51.957 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 238 | PRO | 0 | 0.034 | 0.021 | 52.117 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 239 | VAL | 0 | 0.034 | -0.001 | 46.599 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 240 | ASP | -1 | -0.892 | -0.956 | 46.611 | -6.736 | -6.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 241 | ALA | 0 | -0.001 | 0.011 | 47.718 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 242 | PHE | 0 | 0.020 | 0.006 | 42.481 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 243 | LYS | 1 | 0.917 | 0.953 | 43.488 | 7.193 | 7.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 244 | GLU | -1 | -0.937 | -0.958 | 46.552 | -6.221 | -6.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 246 | HIS | 0 | -0.065 | -0.045 | 44.442 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 247 | LEU | 0 | -0.003 | 0.006 | 44.420 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 248 | ALA | 0 | 0.041 | 0.001 | 42.021 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 249 | GLN | 0 | -0.001 | 0.023 | 39.136 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 250 | VAL | 0 | 0.014 | 0.008 | 36.119 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 251 | PRO | 0 | 0.038 | 0.024 | 32.117 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 252 | SER | 0 | -0.028 | -0.036 | 29.714 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 253 | HIS | 0 | -0.042 | -0.003 | 27.154 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 254 | ALA | 0 | 0.020 | 0.015 | 24.690 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 255 | VAL | 0 | -0.038 | -0.007 | 18.305 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 256 | VAL | 0 | 0.004 | 0.004 | 20.621 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 257 | ALA | 0 | 0.005 | -0.005 | 15.692 | -1.050 | -1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 258 | ARG | 1 | 0.778 | 0.853 | 12.290 | 23.868 | 23.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 259 | SER | 0 | 0.011 | -0.006 | 17.525 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 260 | VAL | 0 | 0.042 | 0.021 | 16.271 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 261 | ASP | -1 | -0.895 | -0.937 | 10.550 | -27.483 | -27.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 262 | GLY | 0 | 0.087 | 0.067 | 12.951 | -0.975 | -0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 263 | LYS | 1 | 0.737 | 0.859 | 7.422 | 36.469 | 36.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 264 | GLU | -1 | -0.733 | -0.870 | 11.178 | -18.099 | -18.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 265 | ASP | -1 | -0.899 | -0.953 | 11.161 | -24.470 | -24.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 266 | LEU | 0 | -0.052 | -0.015 | 6.810 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 267 | ILE | 0 | 0.019 | 0.006 | 11.094 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 268 | TRP | 0 | 0.040 | 0.031 | 13.730 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 269 | LYS | 1 | 0.941 | 0.979 | 10.796 | 25.580 | 25.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 270 | LEU | 0 | -0.033 | -0.010 | 12.243 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 271 | LEU | 0 | 0.006 | 0.007 | 14.155 | 0.871 | 0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 272 | SER | 0 | -0.039 | -0.036 | 17.703 | 0.871 | 0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 273 | LYS | 1 | 0.870 | 0.912 | 16.245 | 17.305 | 17.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 274 | ALA | 0 | -0.001 | -0.005 | 17.334 | 0.586 | 0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 275 | GLN | 0 | 0.091 | 0.054 | 19.003 | 0.890 | 0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 276 | GLU | -1 | -0.767 | -0.848 | 21.377 | -14.128 | -14.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 277 | LYS | 1 | 0.802 | 0.899 | 20.234 | 14.324 | 14.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 278 | PHE | 0 | -0.010 | -0.016 | 19.184 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 279 | GLY | 0 | 0.087 | 0.049 | 23.992 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 280 | LYS | 1 | 0.914 | 0.961 | 25.984 | 9.878 | 9.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 281 | ASN | 0 | -0.002 | -0.003 | 29.732 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 282 | LYS | 1 | 0.832 | 0.935 | 25.423 | 12.151 | 12.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 283 | SER | 0 | 0.018 | -0.012 | 26.335 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 284 | GLY | 0 | 0.054 | 0.034 | 27.692 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 285 | SER | 0 | -0.047 | -0.007 | 26.748 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 286 | PHE | 0 | -0.028 | -0.039 | 21.086 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 287 | GLN | 0 | 0.043 | 0.041 | 25.288 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 288 | LEU | 0 | -0.014 | -0.004 | 19.984 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 289 | PHE | 0 | 0.003 | 0.010 | 23.699 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 290 | GLY | 0 | 0.051 | 0.030 | 26.835 | 0.547 | 0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 291 | SER | 0 | -0.049 | -0.047 | 27.193 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 292 | PRO | 0 | -0.031 | -0.015 | 28.055 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 293 | PRO | 0 | 0.091 | 0.039 | 31.181 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 294 | GLY | 0 | 0.011 | 0.018 | 34.438 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 295 | GLN | 0 | -0.039 | -0.027 | 29.291 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 296 | ARG | 1 | 0.906 | 0.922 | 31.222 | 9.246 | 9.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 297 | ASP | -1 | -0.855 | -0.918 | 29.160 | -10.195 | -10.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 298 | LEU | 0 | -0.028 | 0.013 | 25.242 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 299 | LEU | 0 | -0.064 | -0.041 | 19.627 | -0.347 | -0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 300 | PHE | 0 | -0.034 | -0.024 | 19.251 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 301 | LYS | 1 | 0.745 | 0.869 | 25.140 | 10.106 | 10.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 302 | ASP | -1 | -0.786 | -0.880 | 28.671 | -10.976 | -10.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 303 | SER | 0 | -0.009 | -0.015 | 30.285 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 304 | ALA | 0 | -0.011 | 0.009 | 28.055 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 305 | LEU | 0 | -0.053 | -0.041 | 29.304 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 306 | GLY | 0 | -0.013 | -0.022 | 25.398 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 307 | PHE | 0 | -0.030 | -0.023 | 21.041 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 308 | LEU | 0 | 0.050 | 0.024 | 24.663 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 309 | ARG | 1 | 0.906 | 0.962 | 16.384 | 16.236 | 16.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 310 | ILE | 0 | 0.011 | 0.019 | 22.480 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 311 | PRO | 0 | 0.023 | 0.013 | 22.357 | -0.732 | -0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 312 | SER | 0 | 0.009 | -0.016 | 19.799 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 313 | LYS | 1 | 0.867 | 0.944 | 22.552 | 10.390 | 10.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 314 | VAL | 0 | -0.019 | 0.017 | 25.823 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 315 | ASP | -1 | -0.780 | -0.878 | 25.286 | -11.275 | -11.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 316 | SER | 0 | 0.014 | -0.030 | 25.906 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 317 | ALA | 0 | -0.043 | -0.004 | 27.873 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 318 | LEU | 0 | 0.020 | 0.002 | 29.648 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 319 | TYR | 0 | -0.067 | -0.054 | 27.931 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 320 | LEU | 0 | -0.044 | -0.022 | 30.053 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 321 | GLY | 0 | 0.074 | 0.049 | 33.093 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 322 | SER | 0 | 0.052 | 0.024 | 35.690 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 323 | ARG | 1 | 0.913 | 0.952 | 38.906 | 7.871 | 7.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 324 | TYR | 0 | 0.013 | 0.001 | 34.296 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 325 | LEU | 0 | 0.017 | 0.007 | 34.548 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 326 | THR | 0 | 0.021 | 0.001 | 37.122 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 327 | ALA | 0 | -0.025 | -0.011 | 40.683 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 328 | LEU | 0 | -0.049 | -0.026 | 34.865 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 329 | LYS | 1 | 0.859 | 0.929 | 37.111 | 8.422 | 8.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 330 | ASN | 0 | 0.033 | 0.010 | 40.225 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 331 | LEU | 0 | -0.056 | -0.023 | 40.815 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 332 | ARG | 1 | 0.739 | 0.844 | 35.221 | 8.879 | 8.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 333 | GLU | -1 | -0.941 | -0.953 | 40.871 | -7.775 | -7.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 334 | THR | 0 | -0.022 | -0.024 | 43.785 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 335 | ALA | 0 | -0.012 | -0.014 | 47.559 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 336 | GLU | -1 | -0.931 | -0.974 | 50.114 | -6.088 | -6.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 337 | GLU | -1 | -0.824 | -0.885 | 45.696 | -7.120 | -7.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 338 | VAL | 0 | 0.028 | 0.015 | 45.216 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 339 | GLN | 0 | -0.004 | 0.007 | 47.408 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 340 | ALA | 0 | 0.055 | 0.015 | 49.413 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 341 | ARG | 1 | 0.733 | 0.840 | 42.326 | 7.304 | 7.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 342 | ARG | 1 | 0.889 | 0.936 | 47.233 | 6.388 | 6.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 343 | ALA | 0 | -0.015 | 0.003 | 49.343 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 344 | ARG | 1 | 0.923 | 0.979 | 44.979 | 6.947 | 6.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 345 | VAL | 0 | 0.008 | 0.000 | 48.243 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 346 | VAL | 0 | -0.035 | -0.021 | 42.478 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 347 | TRP | 0 | 0.064 | 0.028 | 44.559 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 348 | CYS | 0 | -0.042 | -0.032 | 32.972 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 349 | ALA | 0 | -0.005 | 0.005 | 40.786 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 350 | VAL | 0 | 0.025 | -0.013 | 37.083 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 351 | GLY | 0 | 0.054 | 0.028 | 37.220 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 352 | PRO | 0 | -0.025 | -0.024 | 37.415 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 353 | GLU | -1 | -0.778 | -0.869 | 39.960 | -6.901 | -6.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 354 | GLU | -1 | -0.726 | -0.852 | 41.914 | -7.112 | -7.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 355 | GLN | 0 | 0.026 | 0.031 | 38.925 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 356 | LYS | 1 | 0.966 | 0.976 | 42.911 | 6.800 | 6.800 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 357 | LYS | 1 | 0.836 | 0.918 | 45.739 | 6.370 | 6.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 358 | CYS | 0 | -0.023 | -0.004 | 43.181 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 359 | GLN | 0 | -0.003 | -0.018 | 42.795 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 360 | GLN | 0 | -0.015 | 0.001 | 47.558 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 361 | TRP | 0 | 0.021 | 0.006 | 48.947 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 362 | SER | 0 | -0.059 | -0.046 | 48.664 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 363 | GLN | 0 | 0.013 | 0.002 | 50.788 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 364 | GLN | 0 | 0.004 | -0.010 | 52.900 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 365 | SER | 0 | -0.080 | -0.038 | 53.224 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 366 | GLY | 0 | 0.022 | 0.011 | 55.696 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 367 | GLN | 0 | -0.075 | -0.043 | 51.169 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 368 | ILE | 0 | -0.007 | 0.017 | 51.534 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 369 | VAL | 0 | 0.020 | 0.021 | 48.804 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 370 | THR | 0 | -0.012 | -0.002 | 44.703 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 372 | ALA | 0 | 0.016 | 0.022 | 38.806 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 373 | THR | 0 | -0.010 | -0.022 | 37.106 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 374 | ALA | 0 | -0.003 | 0.002 | 33.860 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 375 | SER | 0 | 0.015 | 0.002 | 31.343 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 376 | THR | 0 | 0.020 | 0.000 | 31.108 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 377 | THR | 0 | 0.071 | 0.025 | 34.221 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 378 | ASP | -1 | -0.840 | -0.925 | 32.060 | -9.212 | -9.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 379 | ASP | -1 | -0.889 | -0.932 | 30.179 | -10.469 | -10.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 381 | ILE | 0 | 0.013 | 0.011 | 35.928 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 382 | ALA | 0 | -0.009 | -0.007 | 32.167 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 383 | LEU | 0 | 0.000 | -0.012 | 34.022 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 384 | VAL | 0 | -0.019 | 0.007 | 36.185 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 385 | LEU | 0 | -0.019 | -0.005 | 34.793 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 386 | LYS | 1 | 0.818 | 0.900 | 30.455 | 10.043 | 10.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 387 | GLY | 0 | 0.038 | 0.022 | 36.266 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 388 | GLU | -1 | -0.902 | -0.941 | 35.285 | -8.708 | -8.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 389 | ALA | 0 | -0.029 | -0.022 | 38.954 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 390 | ASP | -1 | -0.776 | -0.832 | 41.266 | -7.047 | -7.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 391 | ALA | 0 | 0.008 | -0.014 | 44.261 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 392 | LEU | 0 | 0.004 | 0.009 | 40.558 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 393 | SER | 0 | -0.008 | -0.014 | 44.753 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 394 | LEU | 0 | -0.043 | -0.017 | 41.039 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 395 | ASP | -1 | -0.680 | -0.824 | 43.174 | -6.862 | -6.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 396 | GLY | 0 | 0.068 | 0.018 | 43.814 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 397 | GLY | 0 | -0.005 | -0.006 | 41.836 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 398 | TYR | 0 | 0.017 | -0.008 | 37.422 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 399 | ILE | 0 | 0.001 | 0.008 | 40.540 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 400 | TYR | 0 | 0.042 | 0.019 | 38.106 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 401 | THR | 0 | -0.037 | -0.021 | 35.536 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 402 | ALA | 0 | 0.039 | 0.005 | 37.942 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 403 | GLY | 0 | 0.033 | 0.018 | 39.768 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 404 | LYS | 1 | 0.845 | 0.923 | 37.157 | 7.769 | 7.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 405 | CYS | 0 | -0.096 | -0.049 | 29.620 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 406 | GLY | 0 | 0.016 | 0.013 | 37.971 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 407 | LEU | 0 | -0.070 | -0.029 | 40.066 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 408 | VAL | 0 | 0.005 | -0.004 | 42.969 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 409 | PRO | 0 | -0.004 | -0.011 | 46.707 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 410 | VAL | 0 | -0.057 | -0.014 | 48.813 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 411 | LEU | 0 | 0.009 | -0.005 | 51.466 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 412 | ALA | 0 | 0.021 | 0.018 | 51.876 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 413 | GLU | -1 | -0.758 | -0.846 | 49.939 | -6.190 | -6.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 414 | ASN | 0 | -0.021 | -0.013 | 54.076 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 415 | ARG | 1 | 0.914 | 0.964 | 56.798 | 5.456 | 5.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 416 | LYS | 1 | 0.891 | 0.940 | 58.429 | 5.200 | 5.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 417 | SER | 0 | -0.049 | -0.021 | 61.869 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 418 | SER | 0 | 0.012 | 0.005 | 63.529 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 419 | LYS | 1 | 0.943 | 0.969 | 65.367 | 4.893 | 4.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 420 | HIS | 0 | 0.039 | 0.010 | 64.459 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 421 | SER | 0 | 0.028 | 0.029 | 67.737 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 422 | SER | 0 | 0.012 | 0.009 | 69.307 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 423 | LEU | 0 | -0.039 | -0.017 | 66.881 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 424 | ASP | -1 | -0.810 | -0.916 | 65.650 | -4.922 | -4.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 425 | CYS | 0 | -0.074 | -0.037 | 58.361 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 426 | VAL | 0 | 0.015 | -0.004 | 60.541 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 427 | LEU | 0 | -0.032 | -0.032 | 61.535 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 428 | ARG | 1 | 0.818 | 0.922 | 62.197 | 5.050 | 5.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 429 | PRO | 0 | -0.008 | -0.008 | 61.201 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 430 | THR | 0 | -0.001 | 0.009 | 55.838 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 431 | GLU | -1 | -0.905 | -0.961 | 58.529 | -5.060 | -5.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 432 | GLY | 0 | 0.064 | 0.031 | 55.039 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 433 | TYR | 0 | -0.034 | -0.007 | 47.926 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 434 | LEU | 0 | -0.006 | 0.005 | 53.682 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 435 | ALA | 0 | 0.010 | 0.004 | 49.476 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 436 | VAL | 0 | 0.014 | -0.005 | 50.894 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 437 | ALA | 0 | 0.033 | 0.027 | 49.322 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 438 | VAL | 0 | -0.021 | -0.010 | 50.170 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 439 | VAL | 0 | 0.053 | 0.015 | 50.380 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 440 | LYS | 1 | 0.866 | 0.913 | 51.078 | 6.195 | 6.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 441 | LYS | 1 | 0.912 | 0.948 | 54.349 | 5.070 | 5.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 442 | ALA | 0 | 0.000 | -0.009 | 55.995 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 443 | ASN | 0 | -0.017 | 0.007 | 49.700 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 444 | GLU | -1 | -0.793 | -0.897 | 54.197 | -5.360 | -5.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 445 | GLY | 0 | -0.046 | -0.016 | 54.859 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 446 | LEU | 0 | -0.054 | -0.012 | 49.419 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 447 | THR | 0 | 0.053 | 0.023 | 53.214 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 448 | TRP | 0 | 0.046 | 0.008 | 47.430 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 449 | ASN | 0 | 0.028 | -0.004 | 49.870 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 450 | SER | 0 | -0.053 | -0.023 | 49.964 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 451 | LEU | 0 | 0.008 | 0.000 | 46.168 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 452 | LYS | 1 | 0.949 | 0.994 | 40.019 | 7.474 | 7.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 453 | GLY | 0 | -0.034 | -0.027 | 41.771 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 454 | LYS | 1 | 0.869 | 0.966 | 42.849 | 6.610 | 6.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 455 | LYS | 1 | 0.884 | 0.945 | 41.417 | 6.743 | 6.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 456 | SER | 0 | -0.009 | -0.014 | 40.903 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 457 | CYS | 0 | -0.007 | 0.024 | 40.971 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 458 | HIS | 0 | 0.018 | 0.008 | 39.696 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 459 | THR | 0 | -0.007 | -0.005 | 40.684 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 460 | ALA | 0 | -0.003 | -0.006 | 37.670 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 461 | VAL | 0 | 0.002 | 0.008 | 33.724 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 462 | ASP | -1 | -0.840 | -0.921 | 35.374 | -8.663 | -8.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 463 | ARG | 1 | 0.891 | 0.969 | 38.193 | 7.482 | 7.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 464 | THR | 0 | -0.017 | -0.034 | 41.647 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 465 | ALA | 0 | 0.012 | 0.004 | 44.905 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 466 | GLY | 0 | -0.005 | 0.018 | 43.123 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 467 | TRP | 0 | 0.008 | 0.002 | 35.444 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 468 | ASN | 0 | -0.001 | -0.025 | 40.321 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 469 | ILE | 0 | 0.007 | 0.011 | 42.439 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 470 | PRO | 0 | 0.003 | 0.004 | 43.448 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 471 | MET | 0 | 0.004 | 0.003 | 38.928 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 472 | GLY | 0 | 0.033 | 0.027 | 41.811 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 473 | LEU | 0 | -0.038 | -0.017 | 43.618 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 474 | ILE | 0 | 0.006 | 0.003 | 41.793 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 475 | ALA | 0 | 0.015 | 0.015 | 40.349 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 476 | ASN | 0 | -0.042 | -0.030 | 41.984 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 477 | GLN | 0 | -0.002 | 0.017 | 45.206 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 478 | THR | 0 | -0.053 | -0.025 | 40.773 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 479 | GLY | 0 | -0.024 | -0.001 | 42.373 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 480 | SER | 0 | -0.038 | -0.026 | 37.163 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 481 | CYS | 0 | -0.054 | -0.038 | 33.994 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 482 | ALA | 0 | 0.024 | 0.030 | 34.158 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 483 | PHE | 0 | 0.042 | -0.002 | 34.328 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 484 | ASP | -1 | -0.895 | -0.954 | 31.385 | -9.434 | -9.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 485 | GLU | -1 | -0.943 | -0.957 | 33.442 | -9.115 | -9.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 486 | PHE | 0 | -0.027 | -0.013 | 36.109 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 487 | PHE | 0 | 0.036 | 0.005 | 38.886 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 488 | SER | 0 | -0.056 | -0.034 | 37.985 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 489 | GLN | 0 | -0.029 | -0.030 | 35.646 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 490 | SER | 0 | -0.007 | -0.009 | 36.470 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 491 | CYS | 0 | -0.136 | -0.020 | 34.598 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 492 | ALA | 0 | 0.032 | 0.001 | 35.882 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 493 | PRO | 0 | 0.020 | -0.005 | 34.803 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 494 | GLY | 0 | -0.039 | -0.019 | 32.193 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 495 | ALA | 0 | 0.011 | 0.018 | 31.085 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 496 | ASP | -1 | -0.864 | -0.935 | 25.336 | -12.070 | -12.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 497 | PRO | 0 | 0.032 | -0.002 | 25.589 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 498 | LYS | 1 | 0.884 | 0.932 | 20.162 | 13.759 | 13.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 499 | SER | 0 | 0.014 | 0.018 | 26.470 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 500 | ARG | 1 | 0.863 | 0.932 | 29.208 | 9.112 | 9.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 501 | LEU | 0 | 0.028 | 0.002 | 32.117 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 502 | CYS | 0 | -0.066 | -0.019 | 30.933 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 503 | ALA | 0 | -0.009 | 0.009 | 32.885 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 504 | LEU | 0 | 0.000 | 0.002 | 33.887 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 506 | ALA | 0 | 0.051 | 0.025 | 35.701 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 507 | GLY | 0 | 0.000 | -0.006 | 35.262 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 508 | ASP | -1 | -0.780 | -0.881 | 35.951 | -8.136 | -8.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 509 | ASP | -1 | -0.901 | -0.960 | 38.211 | -7.234 | -7.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 510 | GLN | 0 | -0.061 | -0.028 | 35.960 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 511 | GLY | 0 | -0.003 | 0.018 | 35.528 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 512 | LEU | 0 | -0.040 | -0.027 | 30.856 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 513 | ASP | -1 | -0.893 | -0.959 | 31.165 | -9.327 | -9.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 514 | LYS | 1 | 0.898 | 0.949 | 31.200 | 9.176 | 9.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 516 | VAL | 0 | 0.025 | 0.020 | 30.709 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 517 | PRO | 0 | -0.041 | -0.021 | 32.623 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 518 | ASN | 0 | -0.027 | -0.043 | 35.019 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 519 | SER | 0 | -0.019 | -0.041 | 37.988 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 520 | LYS | 1 | 0.825 | 0.921 | 35.294 | 8.313 | 8.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 521 | GLU | -1 | -0.770 | -0.869 | 36.019 | -8.386 | -8.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 522 | LYS | 1 | 0.877 | 0.933 | 37.931 | 7.585 | 7.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 523 | TYR | 0 | -0.053 | -0.062 | 39.813 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 524 | TYR | 0 | 0.001 | 0.009 | 38.375 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 525 | GLY | 0 | -0.007 | -0.001 | 40.968 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 526 | TYR | 0 | -0.016 | -0.041 | 43.661 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 527 | THR | 0 | 0.019 | 0.002 | 47.072 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 528 | GLY | 0 | 0.079 | 0.054 | 43.964 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 529 | ALA | 0 | -0.008 | -0.009 | 43.604 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 530 | PHE | 0 | -0.008 | -0.014 | 44.748 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 531 | ARG | 1 | 0.877 | 0.933 | 45.177 | 6.742 | 6.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 533 | LEU | 0 | -0.004 | 0.008 | 45.021 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 534 | ALA | 0 | -0.020 | -0.012 | 48.032 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 535 | GLU | -1 | -0.808 | -0.879 | 45.566 | -6.661 | -6.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 536 | ASP | -1 | -0.880 | -0.919 | 47.122 | -6.241 | -6.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 537 | VAL | 0 | -0.038 | 0.000 | 41.217 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 538 | GLY | 0 | -0.012 | -0.033 | 42.955 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 539 | ASP | -1 | -0.829 | -0.912 | 44.672 | -6.612 | -6.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 540 | VAL | 0 | -0.021 | -0.019 | 45.527 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 541 | ALA | 0 | 0.004 | 0.012 | 45.711 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 542 | PHE | 0 | -0.026 | -0.003 | 43.981 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 543 | VAL | 0 | 0.003 | -0.004 | 45.908 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 544 | LYS | 1 | 0.897 | 0.971 | 48.590 | 6.180 | 6.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 545 | ASN | 0 | 0.038 | 0.014 | 51.603 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 546 | ASP | -1 | -0.887 | -0.947 | 54.474 | -5.642 | -5.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 547 | THR | 0 | 0.037 | -0.002 | 49.941 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 548 | VAL | 0 | 0.017 | 0.021 | 53.223 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 549 | TRP | 0 | -0.061 | -0.008 | 55.243 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 550 | GLU | -1 | -0.876 | -0.960 | 54.453 | -5.751 | -5.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 551 | ASN | 0 | -0.067 | -0.052 | 52.374 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 552 | THR | 0 | 0.033 | 0.003 | 55.180 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 553 | ASN | 0 | -0.022 | -0.031 | 58.182 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 554 | GLY | 0 | 0.025 | 0.022 | 59.976 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 555 | GLU | -1 | -0.976 | -0.976 | 58.878 | -5.088 | -5.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 556 | SER | 0 | 0.019 | 0.023 | 53.471 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 557 | THR | 0 | -0.129 | -0.073 | 55.843 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 558 | ALA | 0 | 0.059 | 0.031 | 52.027 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 559 | ASP | -1 | -0.887 | -0.952 | 50.664 | -6.098 | -6.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 560 | TRP | 0 | -0.021 | -0.015 | 49.909 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 561 | ALA | 0 | 0.040 | 0.008 | 52.226 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 562 | LYS | 1 | 0.855 | 0.943 | 54.579 | 5.317 | 5.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 563 | ASN | 0 | -0.005 | -0.014 | 56.101 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 564 | LEU | 0 | 0.009 | 0.041 | 53.083 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 565 | ASN | 0 | 0.044 | 0.018 | 57.723 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 566 | ARG | 1 | 0.894 | 0.938 | 59.124 | 5.093 | 5.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 567 | GLU | -1 | -0.842 | -0.915 | 60.067 | -5.045 | -5.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 568 | ASP | -1 | -0.912 | -0.946 | 57.571 | -5.291 | -5.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 569 | PHE | 0 | -0.029 | -0.014 | 52.688 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 570 | ARG | 1 | 0.786 | 0.874 | 56.076 | 5.297 | 5.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 571 | LEU | 0 | -0.004 | 0.018 | 54.971 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 572 | LEU | 0 | -0.015 | -0.011 | 50.700 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 573 | CYS | 0 | -0.102 | -0.044 | 54.020 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 574 | LEU | 0 | 0.025 | 0.004 | 51.110 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 575 | ASP | -1 | -0.849 | -0.904 | 54.904 | -5.329 | -5.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 576 | GLY | 0 | -0.016 | -0.005 | 55.645 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 577 | THR | 0 | -0.072 | -0.051 | 56.712 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 578 | ARG | 1 | 0.803 | 0.889 | 55.337 | 5.474 | 5.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 579 | LYS | 1 | 0.915 | 0.953 | 58.602 | 5.267 | 5.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 580 | PRO | 0 | 0.053 | 0.031 | 59.573 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 581 | VAL | 0 | 0.009 | 0.001 | 57.551 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 582 | THR | 0 | -0.008 | -0.009 | 60.042 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 583 | GLU | -1 | -0.864 | -0.924 | 62.449 | -4.868 | -4.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 584 | ALA | 0 | 0.047 | 0.026 | 58.147 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 585 | GLN | 0 | -0.022 | -0.025 | 58.884 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 586 | SER | 0 | -0.062 | -0.041 | 61.208 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 588 | HIS | 0 | 0.017 | 0.017 | 54.795 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 589 | LEU | 0 | -0.029 | -0.018 | 48.727 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 590 | ALA | 0 | 0.034 | 0.008 | 50.786 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 591 | VAL | 0 | -0.003 | 0.010 | 52.754 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 592 | ALA | 0 | -0.012 | -0.006 | 49.723 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 593 | PRO | 0 | 0.012 | 0.007 | 49.083 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 594 | ASN | 0 | -0.017 | -0.027 | 50.472 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 595 | HIS | 0 | -0.010 | 0.019 | 46.795 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 596 | ALA | 0 | 0.020 | 0.012 | 48.085 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 597 | VAL | 0 | 0.003 | 0.014 | 47.322 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 598 | VAL | 0 | 0.000 | 0.001 | 42.785 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 599 | SER | 0 | 0.010 | -0.008 | 44.517 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 600 | LEU | 0 | 0.047 | 0.030 | 40.786 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 601 | SER | 0 | 0.035 | 0.016 | 44.529 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 602 | GLU | -1 | -0.921 | -0.970 | 44.073 | -7.039 | -7.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 603 | ARG | 1 | 0.751 | 0.846 | 45.752 | 6.746 | 6.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 604 | ALA | 0 | 0.029 | 0.030 | 48.732 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 605 | ALA | 0 | 0.032 | 0.006 | 50.411 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 606 | HIS | 0 | -0.025 | -0.004 | 51.677 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 607 | VAL | 0 | 0.016 | 0.000 | 48.281 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 608 | GLU | -1 | -0.834 | -0.934 | 51.658 | -5.545 | -5.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 609 | GLN | 0 | -0.024 | -0.011 | 54.748 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 610 | VAL | 0 | 0.003 | 0.001 | 53.114 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 611 | LEU | 0 | -0.001 | -0.006 | 50.905 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 612 | LEU | 0 | -0.032 | -0.012 | 55.040 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 613 | HIS | 0 | 0.015 | 0.010 | 58.593 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 614 | GLN | 0 | 0.028 | 0.008 | 54.173 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 615 | GLN | 0 | 0.058 | 0.029 | 57.384 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 616 | ALA | 0 | -0.018 | 0.006 | 58.823 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 617 | LEU | 0 | -0.041 | -0.015 | 59.479 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 618 | PHE | 0 | -0.008 | -0.016 | 56.745 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 619 | GLY | 0 | 0.050 | 0.024 | 58.497 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 620 | GLU | -1 | -0.815 | -0.886 | 59.607 | -5.142 | -5.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 621 | ASN | 0 | -0.026 | -0.014 | 61.876 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 622 | GLY | 0 | -0.017 | 0.007 | 62.326 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 623 | LYS | 1 | 0.932 | 0.946 | 63.391 | 4.872 | 4.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 624 | ASN | 0 | -0.022 | -0.012 | 61.414 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 625 | CYS | 0 | -0.028 | 0.027 | 57.235 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 626 | PRO | 0 | 0.027 | -0.005 | 60.942 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 627 | ASP | -1 | -0.908 | -0.943 | 62.663 | -4.847 | -4.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 628 | LYS | 1 | 0.815 | 0.916 | 59.917 | 5.231 | 5.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 629 | PHE | 0 | 0.006 | -0.011 | 52.040 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 631 | LEU | 0 | 0.004 | 0.000 | 52.289 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 618 | A | 632 | PHE | 0 | -0.041 | -0.016 | 53.046 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 619 | A | 633 | LYS | 1 | 0.895 | 0.949 | 54.589 | 5.542 | 5.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 620 | A | 634 | SER | 0 | -0.065 | -0.034 | 49.729 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 621 | A | 635 | GLU | -1 | -0.827 | -0.917 | 49.503 | -6.391 | -6.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 622 | A | 636 | THR | 0 | -0.025 | -0.004 | 51.846 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 623 | A | 637 | LYS | 1 | 0.849 | 0.918 | 45.794 | 6.600 | 6.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 624 | A | 638 | ASN | 0 | -0.083 | -0.032 | 46.799 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 625 | A | 639 | LEU | 0 | 0.013 | 0.026 | 44.534 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 626 | A | 640 | LEU | 0 | -0.066 | -0.044 | 44.942 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 627 | A | 641 | PHE | 0 | -0.016 | -0.026 | 47.015 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 628 | A | 642 | ASN | 0 | -0.055 | -0.054 | 49.622 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 629 | A | 643 | ASP | -1 | -0.743 | -0.861 | 51.349 | -6.017 | -6.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 630 | A | 644 | ASN | 0 | -0.037 | -0.020 | 53.935 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 631 | A | 645 | THR | 0 | -0.045 | -0.044 | 53.290 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 632 | A | 646 | GLU | -1 | -0.891 | -0.945 | 56.302 | -5.009 | -5.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 633 | A | 648 | LEU | 0 | -0.006 | 0.001 | 52.632 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 634 | A | 649 | ALA | 0 | 0.037 | 0.020 | 56.347 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 635 | A | 650 | LYS | 1 | 0.905 | 0.953 | 56.588 | 5.125 | 5.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 636 | A | 651 | LEU | 0 | -0.013 | 0.005 | 51.926 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 637 | A | 652 | GLY | 0 | -0.011 | 0.002 | 56.416 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 638 | A | 653 | GLY | 0 | -0.007 | -0.002 | 58.295 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 639 | A | 654 | ARG | 1 | 0.909 | 0.939 | 53.477 | 5.621 | 5.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 640 | A | 655 | PRO | 0 | 0.032 | 0.050 | 52.756 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 641 | A | 656 | THR | 0 | 0.010 | -0.019 | 48.046 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 642 | A | 657 | TYR | 0 | -0.029 | -0.051 | 42.890 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 643 | A | 658 | GLU | -1 | -0.882 | -0.915 | 44.763 | -6.987 | -6.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 644 | A | 659 | GLU | -1 | -0.869 | -0.923 | 47.650 | -5.940 | -5.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 645 | A | 660 | TYR | 0 | -0.059 | -0.044 | 49.042 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 646 | A | 661 | LEU | 0 | -0.054 | -0.020 | 44.947 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 647 | A | 662 | GLY | 0 | 0.053 | 0.040 | 49.422 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 648 | A | 663 | THR | 0 | 0.028 | -0.014 | 49.611 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 649 | A | 664 | GLU | -1 | -0.901 | -0.926 | 48.995 | -6.140 | -6.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 650 | A | 665 | TYR | 0 | 0.004 | 0.002 | 44.550 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 651 | A | 666 | VAL | 0 | 0.028 | 0.014 | 44.502 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 652 | A | 667 | THR | 0 | -0.017 | -0.031 | 43.935 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 653 | A | 668 | ALA | 0 | 0.014 | 0.020 | 44.151 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 654 | A | 669 | ILE | 0 | -0.011 | -0.008 | 39.905 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 655 | A | 670 | ALA | 0 | -0.017 | -0.002 | 39.802 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 656 | A | 671 | ASN | 0 | -0.060 | -0.047 | 39.102 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 657 | A | 672 | LEU | 0 | 0.001 | 0.015 | 38.057 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 658 | A | 673 | LYS | 1 | 0.836 | 0.899 | 34.519 | 8.357 | 8.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 659 | A | 674 | LYS | 1 | 0.945 | 0.989 | 34.443 | 7.664 | 7.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 660 | A | 676 | SER | 0 | -0.052 | -0.023 | 30.916 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 661 | A | 677 | THR | 0 | 0.030 | 0.028 | 27.235 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 662 | A | 678 | SER | 0 | 0.044 | 0.024 | 28.679 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 663 | A | 679 | PRO | 0 | 0.035 | -0.004 | 25.723 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 664 | A | 680 | LEU | 0 | -0.010 | 0.005 | 27.679 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 665 | A | 681 | LEU | 0 | 0.051 | 0.018 | 30.798 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 666 | A | 682 | GLU | -1 | -0.942 | -0.963 | 25.722 | -11.777 | -11.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 667 | A | 683 | ALA | 0 | -0.054 | -0.038 | 28.264 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 668 | A | 685 | ALA | 0 | 0.051 | 0.040 | 31.941 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 669 | A | 686 | PHE | 0 | -0.023 | -0.029 | 27.547 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 670 | A | 687 | LEU | 0 | -0.065 | -0.040 | 31.303 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 671 | A | 688 | THR | 0 | -0.039 | -0.014 | 34.126 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 672 | A | 689 | ARG | 0 | -0.106 | -0.016 | 31.273 | 0.765 | 0.765 | 0.000 | 0.000 | 0.000 | 0.000 |