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: G89Z1
Calculation Name: 2D1F-A-Xray547
Preferred Name:
Target Type:
Ligand Name: pyridoxal-5'-phosphate
Ligand 3-letter code: PLP
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2D1F
Chain ID: A
UniProt ID: P9WG59
Base Structure: X-ray
Registration Date: 2025-10-03
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 | 349 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4913630.76847 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4786236.157642 |
| FMO2-HF: Total energy | -127394.610828 |
| FMO2-MP2: Total energy | -127764.860674 |
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:10:GLN)
Summations of interaction energy for
fragment #1(A:10:GLN)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -74.816 | -73.549 | -0.009 | -0.551 | -0.706 | 0 |
Interaction energy analysis for fragmet #1(A:10:GLN)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 12 | TRP | 0 | 0.045 | 0.017 | 3.898 | -3.251 | -1.984 | -0.009 | -0.551 | -0.706 | 0.000 |
| 4 | A | 13 | PRO | 0 | -0.012 | 0.002 | 6.281 | 1.404 | 1.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 14 | GLY | 0 | 0.054 | 0.014 | 8.626 | 1.456 | 1.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 15 | VAL | 0 | 0.002 | -0.003 | 12.271 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 16 | ILE | 0 | -0.003 | -0.018 | 14.138 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 17 | ALA | 0 | -0.073 | -0.041 | 11.425 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 18 | ALA | 0 | -0.046 | -0.014 | 10.450 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 19 | TYR | 0 | -0.001 | -0.029 | 11.383 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 20 | ARG | 1 | 0.968 | 0.992 | 14.648 | 18.596 | 18.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 21 | ASP | -1 | -0.863 | -0.918 | 16.292 | -16.962 | -16.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 22 | ARG | 1 | 0.868 | 0.933 | 16.359 | 17.639 | 17.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 23 | LEU | 0 | -0.022 | -0.005 | 17.304 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 24 | PRO | 0 | -0.023 | 0.004 | 21.151 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 25 | VAL | 0 | -0.033 | -0.033 | 19.232 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 26 | GLY | 0 | 0.043 | 0.023 | 22.078 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 27 | ASP | -1 | -0.938 | -0.978 | 20.786 | -14.019 | -14.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 28 | ASP | -1 | -0.930 | -0.971 | 20.902 | -12.349 | -12.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 29 | TRP | 0 | -0.061 | -0.010 | 21.675 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 30 | THR | 0 | 0.016 | -0.007 | 19.668 | -0.648 | -0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 31 | PRO | 0 | -0.038 | -0.015 | 15.735 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 32 | VAL | 0 | 0.020 | 0.013 | 17.388 | -0.871 | -0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 33 | THR | 0 | -0.045 | -0.050 | 13.658 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 34 | LEU | 0 | -0.061 | -0.041 | 16.023 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 35 | LEU | 0 | -0.043 | -0.017 | 9.410 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 36 | GLU | -1 | -0.688 | -0.791 | 12.810 | -20.729 | -20.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 37 | GLY | 0 | 0.027 | 0.014 | 13.628 | -0.780 | -0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 38 | GLY | 0 | 0.004 | 0.003 | 10.741 | -0.678 | -0.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 39 | THR | 0 | -0.086 | -0.048 | 11.214 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 40 | PRO | 0 | 0.004 | -0.005 | 12.889 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 41 | LEU | 0 | 0.020 | 0.012 | 14.210 | 1.177 | 1.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 42 | ILE | 0 | -0.011 | -0.002 | 16.465 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 43 | ALA | 0 | 0.064 | 0.033 | 18.333 | 0.776 | 0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 44 | ALA | 0 | 0.001 | 0.011 | 20.560 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 45 | THR | 0 | -0.008 | 0.000 | 22.310 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 46 | ASN | 0 | -0.047 | -0.038 | 25.082 | 0.600 | 0.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 47 | LEU | 0 | 0.041 | 0.010 | 26.961 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 48 | SER | 0 | 0.003 | -0.004 | 26.154 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 49 | LYS | 1 | 0.894 | 0.952 | 26.798 | 11.187 | 11.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 50 | GLN | 0 | -0.050 | -0.015 | 31.118 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 51 | THR | 0 | -0.007 | 0.000 | 31.401 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 52 | GLY | 0 | 0.024 | 0.016 | 32.263 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 53 | CYS | 0 | -0.046 | -0.002 | 30.175 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 54 | THR | 0 | -0.002 | -0.001 | 24.835 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 55 | ILE | 0 | 0.011 | 0.012 | 25.255 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 56 | HIS | 0 | 0.037 | 0.018 | 19.623 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 57 | LEU | 0 | 0.005 | -0.006 | 21.102 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 58 | LYS | 1 | 0.860 | 0.925 | 15.154 | 18.871 | 18.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 59 | VAL | 0 | 0.010 | -0.002 | 17.222 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 60 | GLU | -1 | -0.744 | -0.838 | 18.076 | -17.575 | -17.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 61 | GLY | 0 | -0.014 | -0.011 | 19.801 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 62 | LEU | 0 | -0.007 | -0.007 | 15.651 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 63 | ASN | 0 | -0.016 | -0.004 | 16.088 | -1.903 | -1.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 64 | PRO | 0 | 0.028 | 0.016 | 16.481 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 65 | THR | 0 | -0.089 | -0.065 | 18.841 | 0.735 | 0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 66 | GLY | 0 | 0.040 | 0.019 | 21.224 | 0.809 | 0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 67 | SER | 0 | -0.031 | -0.043 | 22.234 | 0.836 | 0.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 68 | PHE | 0 | 0.052 | 0.020 | 21.200 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 69 | LYS | 1 | 0.842 | 0.932 | 22.289 | 11.143 | 11.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 70 | ASP | -1 | -0.676 | -0.783 | 19.929 | -14.559 | -14.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 71 | ARG | 1 | 0.725 | 0.822 | 15.710 | 18.116 | 18.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 72 | GLY | 0 | -0.016 | 0.006 | 20.051 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 73 | MET | 0 | -0.069 | -0.032 | 23.285 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 74 | THR | 0 | 0.044 | 0.019 | 17.126 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 75 | MET | 0 | 0.000 | 0.037 | 18.609 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 76 | ALA | 0 | -0.005 | -0.013 | 22.188 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 77 | VAL | 0 | -0.030 | -0.015 | 23.844 | 0.487 | 0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 78 | THR | 0 | 0.009 | -0.005 | 20.485 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 79 | ASP | -1 | -0.860 | -0.927 | 23.174 | -10.884 | -10.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 80 | ALA | 0 | -0.020 | -0.016 | 26.037 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 81 | LEU | 0 | -0.026 | -0.013 | 23.664 | 0.367 | 0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 82 | ALA | 0 | 0.003 | 0.009 | 25.446 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 83 | HIS | 0 | -0.085 | -0.043 | 27.383 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 84 | GLY | 0 | -0.010 | 0.005 | 30.321 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 85 | GLN | 0 | -0.100 | -0.045 | 31.301 | 0.389 | 0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 86 | ARG | 1 | 0.941 | 0.958 | 31.941 | 8.326 | 8.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 87 | ALA | 0 | -0.045 | -0.022 | 33.419 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 88 | VAL | 0 | 0.028 | 0.025 | 28.845 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 89 | LEU | 0 | 0.009 | 0.009 | 32.158 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 90 | CYS | 0 | -0.081 | -0.038 | 33.067 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 91 | ALA | 0 | 0.077 | 0.039 | 35.198 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 92 | SER | 0 | 0.007 | -0.005 | 35.184 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 93 | THR | 0 | 0.028 | 0.007 | 35.842 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 94 | GLY | 0 | 0.031 | 0.031 | 33.485 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 95 | ASN | 0 | 0.025 | -0.008 | 27.814 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 96 | THR | 0 | -0.002 | 0.001 | 28.288 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 97 | SER | 0 | 0.056 | 0.033 | 29.283 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 98 | ALA | 0 | 0.011 | 0.000 | 28.041 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 99 | SER | 0 | -0.026 | -0.029 | 23.909 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 100 | ALA | 0 | 0.026 | -0.006 | 25.473 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 101 | ALA | 0 | 0.011 | -0.009 | 27.534 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 102 | ALA | 0 | 0.006 | 0.014 | 23.247 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 103 | TYR | 0 | -0.047 | -0.058 | 17.983 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 104 | ALA | 0 | 0.004 | 0.007 | 23.764 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 105 | ALA | 0 | 0.017 | 0.013 | 25.909 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 106 | ARG | 1 | 0.842 | 0.914 | 15.945 | 17.521 | 17.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 107 | ALA | 0 | 0.002 | 0.003 | 22.853 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 108 | GLY | 0 | -0.019 | 0.013 | 24.673 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 109 | ILE | 0 | -0.040 | -0.022 | 27.698 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 110 | THR | 0 | -0.029 | -0.006 | 30.005 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 111 | CYS | 0 | -0.020 | 0.007 | 30.558 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 112 | ALA | 0 | 0.000 | -0.001 | 32.625 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 113 | VAL | 0 | 0.000 | -0.019 | 34.366 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 114 | LEU | 0 | 0.001 | 0.016 | 37.065 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 115 | ILE | 0 | -0.039 | -0.031 | 39.797 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 116 | PRO | 0 | 0.059 | 0.015 | 42.250 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 117 | GLN | 0 | 0.023 | 0.038 | 45.726 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 118 | GLY | 0 | -0.003 | 0.001 | 48.315 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 119 | LYS | 1 | 0.941 | 0.955 | 46.667 | 6.410 | 6.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 120 | ILE | 0 | 0.066 | 0.042 | 41.379 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 121 | ALA | 0 | -0.001 | 0.000 | 39.801 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 122 | MET | 0 | 0.033 | -0.001 | 38.737 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 123 | GLY | 0 | 0.017 | 0.012 | 36.399 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 124 | LYS | 1 | 0.919 | 0.966 | 34.232 | 8.231 | 8.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 125 | LEU | 0 | 0.037 | 0.018 | 33.365 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 126 | ALA | 0 | 0.005 | 0.022 | 33.617 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 127 | GLN | 0 | 0.029 | 0.008 | 25.207 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 128 | ALA | 0 | 0.010 | 0.005 | 29.474 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 129 | VAL | 0 | -0.008 | -0.011 | 31.327 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 130 | MET | 0 | -0.023 | -0.007 | 29.495 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 131 | HIS | 0 | -0.022 | 0.003 | 24.260 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 132 | GLY | 0 | 0.014 | 0.009 | 28.994 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 133 | ALA | 0 | -0.066 | -0.030 | 32.131 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 134 | LYS | 1 | 0.937 | 0.958 | 33.576 | 8.818 | 8.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 135 | ILE | 0 | 0.018 | 0.003 | 35.938 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 136 | ILE | 0 | -0.015 | -0.007 | 39.080 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 137 | GLN | 0 | -0.078 | -0.050 | 42.295 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 138 | ILE | 0 | 0.013 | 0.003 | 44.365 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 139 | ASP | -1 | -0.901 | -0.947 | 47.459 | -6.244 | -6.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 140 | GLY | 0 | -0.007 | -0.009 | 49.940 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 141 | ASN | 0 | -0.028 | -0.027 | 48.513 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 142 | PHE | 0 | -0.010 | -0.017 | 39.669 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 143 | ASP | -1 | -0.900 | -0.944 | 44.194 | -6.982 | -6.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 144 | ASP | -1 | -0.756 | -0.874 | 45.701 | -6.605 | -6.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 145 | CYS | 0 | -0.078 | -0.030 | 42.185 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 146 | LEU | 0 | -0.029 | -0.021 | 40.193 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 147 | GLU | -1 | -0.813 | -0.901 | 42.409 | -6.948 | -6.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 148 | LEU | 0 | 0.017 | 0.011 | 44.260 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 149 | ALA | 0 | 0.000 | -0.007 | 38.993 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 150 | ARG | 1 | 0.823 | 0.903 | 40.313 | 7.118 | 7.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 151 | LYS | 1 | 0.850 | 0.912 | 41.494 | 6.654 | 6.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 152 | MET | 0 | -0.008 | -0.008 | 40.342 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 153 | ALA | 0 | -0.016 | -0.015 | 37.998 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 154 | ALA | 0 | -0.049 | -0.010 | 39.616 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 155 | ASP | -1 | -0.837 | -0.903 | 42.489 | -6.788 | -6.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 156 | PHE | 0 | -0.058 | -0.028 | 41.008 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 157 | PRO | 0 | 0.061 | 0.032 | 38.533 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 158 | THR | 0 | -0.016 | -0.003 | 36.105 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 159 | ILE | 0 | -0.016 | -0.009 | 35.540 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 160 | SER | 0 | 0.075 | 0.045 | 30.470 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 161 | LEU | 0 | 0.001 | 0.006 | 33.120 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 162 | VAL | 0 | 0.022 | 0.020 | 28.830 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 163 | ASN | 0 | 0.030 | 0.006 | 31.095 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 164 | SER | 0 | -0.050 | -0.053 | 31.642 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 165 | VAL | 0 | 0.029 | 0.020 | 31.629 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 166 | ASN | 0 | 0.011 | 0.015 | 29.303 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 167 | PRO | 0 | 0.058 | 0.013 | 29.599 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 168 | VAL | 0 | 0.075 | 0.048 | 25.005 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 169 | ARG | 1 | 0.807 | 0.892 | 24.918 | 10.624 | 10.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 170 | ILE | 0 | -0.057 | -0.020 | 24.952 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 171 | GLU | -1 | -0.770 | -0.871 | 23.832 | -12.441 | -12.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 172 | GLY | 0 | 0.039 | 0.023 | 20.842 | -0.590 | -0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 173 | GLN | 0 | -0.001 | -0.014 | 20.368 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 174 | LYS | 1 | 0.735 | 0.854 | 21.152 | 13.316 | 13.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 175 | THR | 0 | 0.018 | 0.003 | 16.487 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 176 | ALA | 0 | -0.035 | -0.009 | 16.911 | -0.863 | -0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 177 | ALA | 0 | -0.010 | -0.008 | 18.390 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 178 | PHE | 0 | -0.006 | 0.006 | 16.189 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 179 | GLU | -1 | -0.685 | -0.799 | 12.754 | -21.516 | -21.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 180 | ILE | 0 | -0.046 | -0.016 | 14.450 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 181 | VAL | 0 | 0.026 | 0.011 | 16.959 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 182 | ASP | -1 | -0.799 | -0.860 | 12.029 | -20.746 | -20.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 183 | VAL | 0 | -0.078 | -0.036 | 11.220 | -1.193 | -1.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 184 | LEU | 0 | -0.039 | -0.016 | 13.621 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 185 | GLY | 0 | -0.026 | 0.004 | 16.552 | 0.659 | 0.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 186 | THR | 0 | -0.019 | -0.016 | 17.912 | 0.866 | 0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 187 | ALA | 0 | 0.028 | 0.022 | 20.487 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 188 | PRO | 0 | 0.011 | 0.008 | 22.454 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 189 | ASP | -1 | -0.814 | -0.900 | 24.975 | -10.492 | -10.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 190 | VAL | 0 | -0.064 | -0.026 | 28.340 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 191 | HIS | 0 | 0.073 | 0.037 | 22.589 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 192 | ALA | 0 | -0.008 | 0.006 | 27.140 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 193 | LEU | 0 | 0.002 | -0.011 | 26.707 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 194 | PRO | 0 | 0.004 | 0.027 | 27.975 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 195 | VAL | 0 | -0.051 | -0.029 | 30.625 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 196 | GLY | 0 | 0.073 | 0.042 | 33.238 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 197 | ASN | 0 | 0.003 | -0.020 | 34.079 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 198 | ALA | 0 | 0.042 | 0.033 | 32.946 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 199 | GLY | 0 | 0.060 | 0.032 | 31.049 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 200 | ASN | 0 | -0.020 | -0.015 | 25.454 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 201 | ILE | 0 | 0.037 | 0.027 | 27.323 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 202 | THR | 0 | 0.015 | -0.001 | 29.220 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 203 | ALA | 0 | -0.007 | -0.004 | 24.892 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 204 | TYR | 0 | 0.020 | 0.016 | 21.748 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 205 | TRP | 0 | 0.039 | 0.015 | 25.056 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 206 | LYS | 1 | 0.860 | 0.939 | 25.232 | 11.405 | 11.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 207 | GLY | 0 | 0.022 | 0.018 | 22.571 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 208 | TYR | 0 | 0.004 | -0.036 | 21.599 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 209 | THR | 0 | -0.012 | -0.031 | 24.273 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 210 | GLU | -1 | -0.842 | -0.903 | 22.306 | -13.312 | -13.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 211 | TYR | 0 | 0.002 | -0.047 | 15.370 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 212 | HIS | 0 | -0.100 | -0.048 | 22.440 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 213 | GLN | 0 | -0.029 | -0.012 | 25.666 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 214 | LEU | 0 | -0.048 | -0.030 | 20.340 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 215 | GLY | 0 | -0.022 | 0.003 | 23.067 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 216 | LEU | 0 | -0.039 | -0.019 | 17.952 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 217 | ILE | 0 | -0.044 | -0.027 | 21.141 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 218 | ASP | -1 | -0.879 | -0.920 | 23.896 | -11.030 | -11.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 219 | LYS | 1 | 0.778 | 0.873 | 26.053 | 11.593 | 11.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 220 | LEU | 0 | 0.020 | 0.011 | 26.519 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 221 | PRO | 0 | -0.047 | 0.001 | 25.332 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 222 | ARG | 1 | 0.865 | 0.908 | 28.158 | 9.285 | 9.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 223 | MET | 0 | -0.026 | -0.007 | 26.951 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 224 | LEU | 0 | -0.009 | -0.001 | 30.657 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 225 | GLY | 0 | 0.021 | 0.001 | 31.611 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 226 | THR | 0 | -0.024 | -0.010 | 32.904 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 227 | GLN | 0 | 0.000 | -0.010 | 34.328 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 228 | ALA | 0 | 0.078 | 0.033 | 37.079 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 229 | ALA | 0 | -0.010 | -0.014 | 39.018 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 230 | GLY | 0 | 0.043 | 0.034 | 42.638 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 231 | ALA | 0 | -0.047 | -0.031 | 40.165 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 232 | ALA | 0 | 0.023 | 0.021 | 40.218 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 233 | PRO | 0 | 0.037 | 0.025 | 40.769 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 234 | LEU | 0 | -0.083 | -0.048 | 37.135 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 235 | VAL | 0 | -0.077 | -0.036 | 40.184 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 236 | LEU | 0 | -0.017 | -0.012 | 42.512 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 237 | GLY | 0 | -0.005 | 0.016 | 44.749 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 238 | GLU | -1 | -0.967 | -0.976 | 45.942 | -6.295 | -6.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 239 | PRO | 0 | -0.044 | -0.035 | 45.734 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 240 | VAL | 0 | -0.006 | 0.008 | 44.773 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 241 | SER | 0 | -0.007 | -0.017 | 46.252 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 242 | HIS | 0 | -0.009 | -0.008 | 47.466 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 243 | PRO | 0 | -0.052 | -0.001 | 42.087 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 244 | GLU | -1 | -0.913 | -0.969 | 43.902 | -7.053 | -7.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 245 | THR | 0 | -0.044 | -0.061 | 38.575 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 246 | ILE | 0 | 0.007 | 0.006 | 36.525 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 247 | ALA | 0 | 0.033 | 0.024 | 34.860 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 248 | THR | 0 | -0.021 | -0.033 | 35.157 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 249 | ALA | 0 | -0.061 | -0.034 | 31.327 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 250 | ILE | 0 | -0.041 | -0.029 | 32.781 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 251 | ARG | 1 | 0.896 | 0.978 | 35.395 | 7.722 | 7.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 252 | ILE | 0 | -0.077 | -0.054 | 36.500 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 253 | GLY | 0 | 0.078 | 0.044 | 39.724 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 254 | SER | 0 | 0.048 | 0.008 | 42.066 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 255 | PRO | 0 | -0.046 | -0.013 | 37.244 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 256 | ALA | 0 | 0.022 | 0.006 | 36.405 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 257 | SER | 0 | -0.023 | -0.017 | 34.013 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 258 | TRP | 0 | 0.037 | 0.015 | 36.175 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 259 | THR | 0 | 0.031 | 0.008 | 38.768 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 260 | SER | 0 | 0.046 | 0.021 | 33.616 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 261 | ALA | 0 | -0.029 | -0.001 | 34.423 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 262 | VAL | 0 | 0.019 | 0.010 | 35.549 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 263 | GLU | -1 | -0.907 | -0.954 | 35.875 | -8.540 | -8.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 264 | ALA | 0 | 0.031 | 0.011 | 31.814 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 265 | GLN | 0 | -0.037 | 0.011 | 33.621 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 266 | GLN | 0 | -0.057 | -0.044 | 35.791 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 267 | GLN | 0 | -0.005 | 0.003 | 33.915 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 268 | SER | 0 | -0.043 | -0.029 | 31.598 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 269 | LYS | 1 | 0.925 | 0.957 | 33.352 | 8.031 | 8.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 270 | GLY | 0 | 0.057 | 0.041 | 34.419 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 271 | ARG | 1 | 0.764 | 0.863 | 35.045 | 8.279 | 8.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 272 | PHE | 0 | 0.042 | 0.018 | 35.155 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 273 | LEU | 0 | -0.024 | -0.008 | 36.509 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 274 | ALA | 0 | 0.038 | 0.021 | 38.067 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 275 | ALA | 0 | -0.013 | -0.002 | 37.308 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 276 | SER | 0 | 0.016 | -0.025 | 39.265 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 277 | ASP | -1 | -0.715 | -0.847 | 39.366 | -8.148 | -8.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 278 | GLU | -1 | -0.868 | -0.937 | 39.114 | -7.492 | -7.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 279 | GLU | -1 | -0.791 | -0.867 | 38.207 | -7.917 | -7.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 280 | ILE | 0 | -0.055 | -0.026 | 34.253 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 281 | LEU | 0 | 0.020 | 0.001 | 34.556 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 282 | ALA | 0 | 0.001 | 0.005 | 35.583 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 283 | ALA | 0 | -0.002 | -0.005 | 32.035 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 284 | TYR | 0 | -0.032 | -0.026 | 30.968 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 285 | HIS | 0 | 0.039 | 0.019 | 30.905 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 286 | LEU | 0 | 0.011 | 0.010 | 31.200 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 287 | VAL | 0 | 0.002 | -0.006 | 26.186 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 288 | ALA | 0 | 0.009 | 0.005 | 26.706 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 289 | ARG | 1 | 0.867 | 0.926 | 27.770 | 8.906 | 8.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 290 | VAL | 0 | -0.018 | 0.000 | 28.697 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 291 | GLU | -1 | -0.815 | -0.904 | 23.685 | -12.264 | -12.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 292 | GLY | 0 | 0.008 | 0.024 | 22.937 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 293 | VAL | 0 | -0.046 | -0.014 | 21.381 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 294 | PHE | 0 | 0.030 | 0.013 | 23.302 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 295 | VAL | 0 | -0.010 | -0.009 | 24.427 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 296 | GLU | -1 | -0.864 | -0.932 | 26.508 | -10.159 | -10.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 297 | PRO | 0 | 0.076 | 0.023 | 28.711 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 298 | ALA | 0 | 0.000 | -0.005 | 30.972 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 299 | SER | 0 | -0.041 | -0.017 | 26.493 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 300 | ALA | 0 | 0.026 | 0.019 | 28.583 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 301 | ALA | 0 | 0.032 | 0.018 | 30.549 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 302 | SER | 0 | -0.006 | -0.028 | 28.396 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 303 | ILE | 0 | 0.000 | -0.003 | 26.757 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 304 | ALA | 0 | 0.016 | 0.013 | 30.594 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 305 | GLY | 0 | 0.009 | 0.007 | 33.920 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 306 | LEU | 0 | -0.022 | -0.022 | 29.468 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 307 | LEU | 0 | 0.000 | -0.005 | 32.385 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 308 | LYS | 1 | 0.955 | 0.974 | 34.734 | 7.878 | 7.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 309 | ALA | 0 | -0.027 | -0.007 | 34.833 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 310 | ILE | 0 | -0.040 | -0.029 | 33.254 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 311 | ASP | -1 | -0.939 | -0.954 | 36.492 | -7.920 | -7.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 312 | ASP | -1 | -0.875 | -0.924 | 39.864 | -7.517 | -7.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 313 | GLY | 0 | -0.006 | 0.009 | 39.183 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 314 | TRP | 0 | -0.033 | -0.012 | 33.516 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 315 | VAL | 0 | -0.015 | -0.006 | 31.940 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 316 | ALA | 0 | 0.039 | 0.030 | 35.268 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 317 | ARG | 1 | 0.922 | 0.933 | 33.864 | 8.166 | 8.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 318 | GLY | 0 | 0.005 | -0.002 | 31.499 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 319 | SER | 0 | -0.077 | -0.030 | 30.266 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 320 | THR | 0 | 0.008 | 0.002 | 23.816 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 321 | VAL | 0 | -0.009 | -0.013 | 26.126 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 322 | VAL | 0 | 0.010 | 0.015 | 20.968 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 323 | CYS | 0 | 0.013 | 0.034 | 23.801 | 0.708 | 0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 324 | THR | 0 | -0.026 | -0.021 | 22.311 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 325 | VAL | 0 | 0.003 | 0.007 | 22.134 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 326 | THR | 0 | -0.016 | -0.045 | 22.776 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 327 | GLY | 0 | 0.011 | -0.004 | 23.831 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 328 | ASN | 0 | 0.003 | 0.003 | 21.228 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 329 | GLY | 0 | 0.025 | 0.023 | 24.277 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 330 | LEU | 0 | -0.027 | -0.029 | 23.599 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 331 | LYS | 1 | 0.784 | 0.899 | 25.475 | 12.171 | 12.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 332 | ASP | -1 | -0.830 | -0.890 | 28.800 | -8.943 | -8.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 333 | PRO | 0 | 0.016 | -0.005 | 31.610 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 334 | ASP | -1 | -0.888 | -0.937 | 33.420 | -8.016 | -8.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 335 | THR | 0 | -0.055 | -0.073 | 34.659 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 336 | ALA | 0 | -0.075 | -0.028 | 32.550 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 337 | LEU | 0 | 0.001 | -0.003 | 34.578 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 338 | LYS | 1 | 0.802 | 0.918 | 37.826 | 8.266 | 8.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 339 | ASP | -1 | -0.897 | -0.945 | 38.652 | -7.816 | -7.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 340 | MET | 0 | -0.038 | -0.007 | 37.057 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 341 | PRO | 0 | -0.021 | -0.019 | 39.118 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 342 | SER | 0 | 0.008 | 0.001 | 41.934 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 343 | VAL | 0 | -0.013 | 0.005 | 40.395 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 344 | SER | 0 | -0.016 | -0.010 | 43.779 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 345 | PRO | 0 | -0.021 | -0.023 | 46.168 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 346 | VAL | 0 | 0.008 | 0.010 | 45.302 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 347 | PRO | 0 | -0.026 | -0.016 | 47.215 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 348 | VAL | 0 | 0.027 | 0.010 | 46.143 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 349 | ASP | -1 | -0.870 | -0.929 | 46.308 | -6.434 | -6.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 350 | PRO | 0 | 0.004 | -0.019 | 43.860 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 351 | VAL | 0 | -0.015 | -0.008 | 44.021 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 352 | ALA | 0 | 0.033 | 0.024 | 46.153 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 353 | VAL | 0 | -0.045 | -0.026 | 40.876 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 354 | VAL | 0 | -0.015 | -0.001 | 39.935 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 355 | GLU | -1 | -0.886 | -0.937 | 41.693 | -6.564 | -6.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 356 | LYS | 1 | 0.855 | 0.928 | 42.532 | 6.930 | 6.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 357 | LEU | 0 | -0.121 | -0.052 | 37.066 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 358 | GLY | -1 | -0.931 | -0.952 | 39.718 | -7.518 | -7.518 | 0.000 | 0.000 | 0.000 | 0.000 |