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: 4GKGN
Calculation Name: 4LFY-A-Xray547
Preferred Name:
Target Type:
Ligand Name: lysine nz-carboxylic acid | calcium ion | 1,2-ethanediol | zinc ion
Ligand 3-letter code: KCX | CA | EDO | ZN
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4LFY
Chain ID: A
UniProt ID: B4EEU0
Base Structure: X-ray
Registration Date: 2025-10-06
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 | 356 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5756900.054829 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5620363.860616 |
| FMO2-HF: Total energy | -136536.194213 |
| FMO2-MP2: Total energy | -136933.86909 |
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:9:PRO)
Summations of interaction energy for
fragment #1(A:9:PRO)
| 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. |
| -75.284 | -73.724 | -0.001 | -0.431 | -1.129 | 0 |
Interaction energy analysis for fragmet #1(A:9:PRO)
| 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 | 11 | MET | 0 | 0.047 | 0.044 | 3.687 | -0.455 | 0.955 | 0.000 | -0.405 | -1.005 | 0.000 |
| 325 | A | 333 | ARG | 1 | 0.823 | 0.903 | 3.963 | 41.422 | 41.572 | -0.001 | -0.026 | -0.124 | 0.000 |
| 4 | A | 12 | THR | 0 | -0.008 | -0.003 | 5.686 | 3.624 | 3.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 13 | ALA | 0 | 0.022 | -0.008 | 8.575 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 14 | SER | 0 | 0.011 | 0.003 | 11.537 | 1.172 | 1.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 15 | ASN | 0 | -0.068 | -0.021 | 9.160 | -1.348 | -1.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 16 | ALA | 0 | 0.051 | 0.032 | 11.619 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 17 | SER | 0 | 0.031 | 0.011 | 13.894 | -0.941 | -0.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 18 | SER | 0 | -0.029 | 0.004 | 12.260 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 19 | PRO | 0 | 0.025 | 0.025 | 11.053 | -1.124 | -1.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 20 | ALA | 0 | -0.004 | -0.014 | 6.483 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 21 | THR | 0 | -0.040 | -0.028 | 8.541 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 22 | LEU | 0 | 0.044 | 0.029 | 11.331 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 23 | SER | 0 | -0.021 | -0.006 | 15.068 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 24 | LEU | 0 | -0.015 | 0.006 | 17.389 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 25 | ALA | 0 | 0.054 | 0.024 | 21.050 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 26 | ARG | 1 | 0.747 | 0.879 | 23.322 | 11.697 | 11.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 27 | PRO | 0 | 0.025 | 0.020 | 22.708 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 28 | ASP | -1 | -0.783 | -0.876 | 25.742 | -10.284 | -10.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 29 | ASP | -1 | -0.759 | -0.850 | 27.877 | -10.715 | -10.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 30 | TRP | 0 | -0.002 | -0.006 | 29.462 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 31 | HIS | 0 | -0.090 | -0.060 | 31.714 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 32 | LEU | 0 | 0.023 | 0.033 | 29.795 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 33 | HIS | 1 | 0.762 | 0.867 | 32.847 | 9.047 | 9.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 34 | LEU | 0 | 0.079 | 0.035 | 31.954 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 35 | ARG | 1 | 0.866 | 0.933 | 34.442 | 8.574 | 8.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 36 | ASP | -1 | -0.718 | -0.839 | 37.238 | -7.513 | -7.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 37 | GLY | 0 | -0.004 | -0.005 | 38.130 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 38 | ASP | -1 | -0.857 | -0.937 | 36.206 | -8.238 | -8.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 39 | MET | 0 | -0.044 | -0.015 | 33.379 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 40 | LEU | 0 | -0.027 | 0.000 | 33.012 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 41 | ALA | 0 | 0.031 | 0.001 | 32.986 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 42 | ALA | 0 | -0.012 | 0.007 | 30.037 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 43 | VAL | 0 | -0.054 | -0.027 | 28.447 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 44 | LEU | 0 | 0.008 | 0.022 | 28.436 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 45 | PRO | 0 | 0.013 | -0.010 | 26.797 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 46 | HIS | 0 | -0.010 | 0.022 | 24.134 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 47 | THR | 0 | 0.051 | 0.017 | 24.421 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 48 | ALA | 0 | -0.005 | 0.001 | 26.202 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 49 | ARG | 1 | 0.793 | 0.868 | 16.929 | 16.145 | 16.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 50 | GLN | 0 | -0.048 | -0.025 | 19.261 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 51 | PHE | 0 | -0.013 | -0.016 | 22.881 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 52 | GLY | 0 | 0.012 | 0.014 | 26.087 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 53 | ARG | 1 | 0.744 | 0.823 | 28.545 | 10.082 | 10.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 54 | ALA | 0 | 0.029 | -0.001 | 30.428 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 55 | ILE | 0 | -0.007 | 0.018 | 32.473 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 56 | VAL | 0 | -0.027 | -0.004 | 35.111 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 57 | MET | 0 | -0.010 | 0.033 | 36.606 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 58 | PRO | 0 | 0.019 | 0.019 | 38.686 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 59 | ASN | 0 | -0.027 | -0.001 | 39.028 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 60 | LEU | 0 | -0.029 | 0.001 | 40.366 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 61 | LYS | 1 | 0.930 | 0.964 | 43.246 | 6.935 | 6.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 62 | PRO | 0 | 0.028 | 0.003 | 46.235 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 63 | PRO | 0 | 0.007 | 0.011 | 46.011 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 64 | VAL | 0 | -0.001 | 0.002 | 43.702 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 65 | THR | 0 | 0.016 | 0.014 | 46.637 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 66 | THR | 0 | -0.042 | -0.019 | 49.581 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 67 | THR | 0 | 0.049 | -0.018 | 48.549 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 68 | ALA | 0 | 0.009 | 0.010 | 48.451 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 69 | GLN | 0 | 0.022 | 0.024 | 47.780 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 70 | ALA | 0 | 0.041 | 0.018 | 44.599 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 71 | GLN | 0 | -0.001 | 0.008 | 44.016 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 72 | ALA | 0 | 0.020 | -0.001 | 44.773 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 73 | TYR | 0 | -0.078 | -0.062 | 38.132 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 74 | ARG | 1 | 0.880 | 0.918 | 39.787 | 7.568 | 7.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 75 | GLU | -1 | -0.883 | -0.951 | 40.052 | -7.529 | -7.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 76 | ARG | 1 | 0.793 | 0.877 | 40.816 | 7.194 | 7.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 77 | ILE | 0 | -0.023 | -0.012 | 35.280 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 78 | LEU | 0 | -0.010 | -0.012 | 36.070 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 79 | ALA | 0 | -0.038 | -0.017 | 36.945 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 80 | ALA | 0 | -0.016 | 0.000 | 35.049 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 81 | LEU | 0 | -0.009 | 0.002 | 30.690 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 82 | PRO | 0 | -0.016 | -0.014 | 28.710 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 83 | ALA | 0 | 0.024 | 0.000 | 30.538 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 84 | GLY | 0 | -0.025 | 0.001 | 28.098 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 85 | MET | 0 | -0.077 | -0.025 | 24.617 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 86 | THR | 0 | 0.027 | 0.018 | 28.146 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 87 | PHE | 0 | 0.009 | -0.011 | 28.956 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 88 | GLU | -1 | -0.829 | -0.884 | 31.248 | -8.024 | -8.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 89 | PRO | 0 | -0.045 | -0.017 | 34.262 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 90 | LEU | 0 | 0.018 | 0.006 | 35.073 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 91 | MET | 0 | -0.025 | 0.006 | 37.878 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 92 | THR | 0 | -0.002 | -0.031 | 39.801 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 93 | LEU | 0 | -0.027 | -0.006 | 42.507 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 94 | TYR | 0 | -0.055 | -0.049 | 44.239 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 95 | LEU | 0 | 0.004 | 0.000 | 46.471 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 96 | THR | 0 | -0.028 | -0.035 | 49.123 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 97 | ASP | -1 | -0.740 | -0.845 | 52.420 | -5.666 | -5.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 98 | ASN | 0 | -0.081 | -0.062 | 55.855 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 99 | THR | 0 | 0.016 | 0.019 | 51.438 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 100 | PRO | 0 | -0.014 | 0.011 | 54.674 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 101 | PRO | 0 | 0.057 | 0.005 | 55.165 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 102 | ASP | -1 | -0.860 | -0.928 | 55.619 | -5.454 | -5.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 103 | GLU | -1 | -0.797 | -0.863 | 52.252 | -6.085 | -6.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 104 | ILE | 0 | 0.007 | 0.013 | 50.228 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 105 | ARG | 1 | 0.906 | 0.940 | 51.325 | 5.414 | 5.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 106 | ARG | 1 | 0.866 | 0.919 | 52.562 | 5.685 | 5.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 107 | ALA | 0 | 0.044 | 0.023 | 47.982 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 108 | ARG | 1 | 0.870 | 0.953 | 45.401 | 6.643 | 6.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 109 | GLU | -1 | -0.915 | -0.972 | 48.284 | -6.293 | -6.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 110 | SER | 0 | -0.080 | -0.047 | 46.893 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 111 | GLY | 0 | -0.025 | -0.002 | 45.447 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 112 | PHE | 0 | -0.021 | -0.026 | 42.183 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 113 | VAL | 0 | -0.033 | -0.009 | 42.036 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 114 | HIS | 0 | 0.045 | 0.015 | 39.878 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 115 | GLY | 0 | 0.035 | 0.007 | 41.768 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 116 | VAL | 0 | -0.027 | -0.020 | 42.989 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 117 | LYS | 1 | 0.811 | 0.902 | 38.616 | 7.961 | 7.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 118 | LEU | 0 | 0.004 | 0.008 | 43.785 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 119 | TYR | -1 | -0.799 | -0.920 | 39.744 | -8.055 | -8.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 120 | PRO | 0 | 0.028 | 0.019 | 44.302 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 121 | ALA | 0 | 0.028 | -0.016 | 45.262 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 122 | GLY | 0 | -0.043 | -0.013 | 45.374 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 123 | ALA | 0 | -0.070 | -0.030 | 46.270 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 124 | THR | -1 | -0.709 | -0.838 | 49.362 | -5.880 | -5.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 125 | THR | 0 | -0.124 | -0.091 | 52.157 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 126 | ASN | 0 | -0.072 | -0.034 | 53.044 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 127 | SER | 0 | 0.005 | -0.004 | 55.078 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 128 | ASP | -1 | -0.877 | -0.943 | 54.765 | -5.639 | -5.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 129 | HIS | 0 | -0.022 | -0.016 | 51.613 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 130 | GLY | 0 | -0.037 | -0.018 | 50.418 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 131 | VAL | 0 | 0.013 | 0.010 | 50.504 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 132 | THR | 0 | -0.052 | -0.022 | 52.036 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 133 | ASP | -1 | -0.833 | -0.921 | 54.684 | -5.537 | -5.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 134 | LEU | 0 | 0.029 | 0.015 | 50.317 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 135 | ALA | 0 | 0.014 | 0.010 | 53.808 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 136 | LYS | 1 | 0.820 | 0.913 | 56.569 | 5.471 | 5.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 137 | CYS | 0 | -0.016 | -0.008 | 53.406 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 138 | ALA | 0 | 0.021 | 0.030 | 55.254 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 139 | LYS | 1 | 0.942 | 0.966 | 56.635 | 5.467 | 5.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 140 | THR | 0 | -0.055 | -0.047 | 52.740 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 141 | LEU | 0 | 0.022 | 0.000 | 50.498 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 142 | GLU | -1 | -0.927 | -0.954 | 52.954 | -5.449 | -5.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 143 | ALA | 0 | 0.039 | 0.022 | 54.813 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 144 | MET | 0 | -0.075 | -0.009 | 47.111 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 145 | GLN | 0 | 0.025 | 0.009 | 50.303 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 146 | GLU | -1 | -0.970 | -0.977 | 52.116 | -5.575 | -5.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 147 | THR | 0 | -0.044 | -0.046 | 50.746 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 148 | GLY | 0 | 0.008 | 0.018 | 48.372 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 149 | MET | 0 | -0.054 | -0.008 | 45.965 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 150 | PRO | 0 | -0.012 | -0.014 | 41.902 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 151 | LEU | 0 | -0.001 | 0.001 | 44.335 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 152 | LEU | 0 | -0.012 | 0.003 | 39.032 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 153 | VAL | 0 | 0.012 | -0.006 | 41.360 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 154 | HIS | 0 | -0.053 | -0.036 | 38.995 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 155 | GLY | 0 | 0.023 | 0.001 | 40.964 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 156 | GLU | -1 | -0.827 | -0.928 | 40.362 | -7.918 | -7.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 157 | VAL | 0 | -0.041 | -0.018 | 43.727 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 158 | THR | 0 | 0.019 | 0.002 | 46.584 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 159 | ASP | -1 | -0.778 | -0.849 | 48.558 | -5.988 | -5.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 160 | ALA | 0 | 0.016 | -0.001 | 49.837 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 161 | SER | 0 | -0.070 | -0.045 | 51.347 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 162 | ILE | 0 | -0.023 | -0.003 | 46.828 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 163 | ASP | -1 | -0.756 | -0.885 | 43.553 | -7.285 | -7.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 164 | LEU | 0 | -0.012 | -0.016 | 40.288 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 165 | PHE | 0 | -0.071 | -0.070 | 36.974 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 166 | ASP | -1 | -0.869 | -0.930 | 40.855 | -7.196 | -7.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 167 | ARG | 1 | 0.815 | 0.912 | 43.238 | 6.814 | 6.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 168 | GLU | -1 | -0.706 | -0.791 | 37.753 | -8.319 | -8.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 169 | LYS | 1 | 0.917 | 0.948 | 42.094 | 7.155 | 7.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 170 | VAL | 0 | 0.023 | -0.001 | 43.775 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 171 | PHE | 0 | 0.017 | 0.017 | 44.479 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 172 | ILE | 0 | 0.008 | 0.014 | 41.945 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 173 | ASP | -1 | -0.912 | -0.944 | 46.155 | -6.467 | -6.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 174 | ARG | 1 | 0.812 | 0.878 | 49.654 | 6.195 | 6.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 175 | VAL | 0 | -0.027 | -0.006 | 48.267 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 176 | MET | 0 | -0.014 | 0.002 | 42.873 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 177 | THR | 0 | -0.006 | -0.013 | 47.556 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 178 | PRO | 0 | -0.045 | -0.024 | 49.956 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 179 | LEU | 0 | 0.025 | 0.024 | 47.302 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 180 | ARG | 1 | 0.893 | 0.922 | 45.480 | 6.870 | 6.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 181 | ARG | 1 | 0.805 | 0.888 | 50.146 | 5.705 | 5.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 182 | ASP | -1 | -0.846 | -0.896 | 53.694 | -5.575 | -5.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 183 | PHE | 0 | -0.041 | -0.019 | 51.826 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 184 | PRO | 0 | 0.013 | 0.017 | 51.123 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 185 | GLY | 0 | -0.005 | -0.007 | 50.598 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 186 | LEU | 0 | -0.043 | -0.020 | 47.801 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 187 | LYS | 1 | 0.918 | 0.979 | 42.891 | 7.236 | 7.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 188 | VAL | 0 | -0.012 | -0.011 | 43.150 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 189 | VAL | 0 | 0.030 | 0.018 | 37.237 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 190 | PHE | 0 | 0.004 | -0.010 | 38.973 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 191 | GLU | -1 | -0.781 | -0.882 | 36.242 | -8.838 | -8.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 192 | HIS | 1 | 0.812 | 0.913 | 33.340 | 8.713 | 8.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 193 | ILE | 0 | -0.008 | 0.023 | 33.721 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 194 | THR | 0 | -0.027 | -0.066 | 33.247 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 195 | THR | 0 | -0.083 | -0.068 | 34.540 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 196 | LYS | 1 | 0.915 | 0.914 | 36.033 | 8.293 | 8.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 197 | ASP | -1 | -0.862 | -0.919 | 36.941 | -7.573 | -7.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 198 | ALA | 0 | 0.040 | 0.011 | 37.969 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 199 | ALA | 0 | -0.006 | 0.000 | 34.750 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 200 | ASP | -1 | -0.811 | -0.897 | 36.621 | -8.275 | -8.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 201 | TYR | 0 | 0.017 | 0.015 | 39.176 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 202 | VAL | 0 | 0.008 | -0.010 | 37.342 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 203 | ARG | 1 | 0.781 | 0.885 | 33.232 | 9.116 | 9.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 204 | ASP | -1 | -0.901 | -0.959 | 38.464 | -7.873 | -7.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 205 | ALA | 0 | -0.064 | -0.012 | 41.954 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 206 | ASP | -1 | -0.899 | -0.939 | 44.261 | -6.630 | -6.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 207 | ALA | 0 | 0.019 | -0.006 | 43.835 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 208 | ALA | 0 | 0.030 | 0.030 | 44.678 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 209 | PRO | 0 | 0.007 | -0.019 | 42.433 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 210 | GLY | 0 | 0.020 | 0.018 | 41.106 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 211 | LEU | 0 | -0.028 | -0.007 | 42.143 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 212 | LEU | 0 | -0.028 | -0.015 | 40.938 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 213 | GLY | 0 | 0.020 | 0.017 | 37.890 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 214 | ALA | 0 | -0.027 | -0.013 | 35.523 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 215 | THR | 0 | 0.026 | 0.018 | 32.304 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 216 | ILE | 0 | -0.021 | -0.010 | 28.600 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 217 | THR | 0 | 0.032 | 0.018 | 28.246 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 218 | ALA | 0 | 0.059 | 0.027 | 22.847 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 219 | HIS | 0 | 0.031 | -0.003 | 24.455 | -0.622 | -0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 220 | HIS | 0 | -0.025 | -0.009 | 26.352 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 221 | LEU | 0 | 0.015 | 0.034 | 24.307 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 222 | LEU | 0 | 0.004 | 0.009 | 19.849 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 223 | TYR | 0 | -0.019 | -0.011 | 21.898 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 224 | ASN | 0 | -0.010 | -0.016 | 26.656 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 225 | ARG | 1 | 0.925 | 0.952 | 30.026 | 8.131 | 8.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 226 | ASN | 0 | -0.013 | -0.004 | 30.375 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 227 | ALA | 0 | -0.001 | 0.002 | 27.732 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 228 | LEU | 0 | -0.001 | 0.006 | 29.232 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 229 | PHE | 0 | 0.005 | -0.008 | 32.165 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 230 | VAL | 0 | 0.029 | 0.029 | 27.202 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 231 | GLY | 0 | 0.002 | 0.010 | 30.382 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 232 | GLY | 0 | 0.018 | 0.010 | 32.148 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 233 | ILE | 0 | -0.027 | -0.012 | 32.828 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 234 | ARG | 1 | 0.852 | 0.928 | 26.764 | 10.550 | 10.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 235 | PRO | 0 | 0.075 | 0.040 | 31.844 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 236 | HIS | 0 | -0.024 | -0.041 | 28.572 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 237 | TYR | 0 | 0.014 | 0.006 | 23.494 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 238 | TYR | 0 | -0.038 | -0.007 | 29.896 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 239 | CYS | 0 | -0.011 | -0.006 | 32.480 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 240 | LEU | 0 | -0.026 | -0.004 | 34.476 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 241 | PRO | 0 | 0.092 | 0.043 | 35.298 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 242 | VAL | 0 | 0.003 | 0.011 | 35.123 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 243 | LEU | 0 | 0.026 | 0.022 | 29.637 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 244 | LYS | 1 | 0.876 | 0.945 | 33.266 | 8.637 | 8.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 245 | ARG | 1 | 0.952 | 0.959 | 33.394 | 7.846 | 7.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 246 | GLU | -1 | -0.722 | -0.824 | 27.875 | -11.109 | -11.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 247 | THR | 0 | -0.018 | -0.017 | 31.222 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 248 | HIS | 0 | -0.018 | 0.013 | 33.807 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 249 | ARG | 1 | 0.867 | 0.903 | 24.104 | 11.911 | 11.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 250 | VAL | 0 | 0.001 | -0.003 | 28.133 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 251 | ALA | 0 | 0.025 | 0.013 | 29.473 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 252 | LEU | 0 | -0.013 | 0.014 | 29.689 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 253 | VAL | 0 | 0.007 | 0.000 | 24.378 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 254 | GLU | -1 | -0.851 | -0.887 | 26.907 | -9.875 | -9.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 255 | ALA | 0 | 0.007 | 0.003 | 29.122 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 256 | ALA | 0 | -0.005 | 0.008 | 26.632 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 257 | THR | 0 | -0.060 | -0.043 | 23.776 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 258 | SER | 0 | -0.053 | -0.042 | 26.541 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 259 | GLY | 0 | -0.004 | -0.004 | 29.266 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 260 | ASN | 0 | -0.007 | 0.000 | 30.175 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 261 | PRO | 0 | 0.016 | 0.000 | 33.127 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 262 | ARG | 1 | 0.812 | 0.909 | 34.431 | 7.829 | 7.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 263 | PHE | 0 | -0.032 | -0.012 | 31.477 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 264 | PHE | 0 | 0.000 | -0.006 | 29.866 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 265 | LEU | 0 | -0.005 | 0.008 | 24.312 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 266 | GLY | 0 | 0.023 | -0.011 | 28.442 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 267 | THR | 0 | -0.068 | -0.067 | 25.831 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 268 | ASP | -1 | -0.880 | -0.957 | 28.351 | -9.220 | -9.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 269 | SER | 0 | -0.024 | 0.010 | 27.916 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 270 | ALA | 0 | -0.013 | -0.018 | 29.784 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 271 | PRO | 0 | -0.012 | 0.007 | 30.630 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 272 | HIS | 0 | -0.040 | -0.038 | 32.106 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 273 | ALA | 0 | 0.072 | 0.049 | 32.760 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 274 | ARG | 1 | 0.798 | 0.861 | 30.452 | 9.730 | 9.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 275 | ASP | -1 | -0.890 | -0.951 | 33.546 | -8.093 | -8.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 276 | ALA | 0 | 0.022 | 0.013 | 36.776 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 277 | LYS | 1 | 0.735 | 0.860 | 32.481 | 9.229 | 9.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 278 | GLU | -1 | -0.825 | -0.892 | 31.508 | -9.559 | -9.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 279 | THR | 0 | 0.021 | 0.014 | 36.111 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 280 | ALA | 0 | -0.027 | -0.021 | 39.931 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 281 | CYS | 0 | -0.061 | -0.035 | 41.821 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 282 | GLY | 0 | 0.027 | 0.045 | 37.877 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 283 | CYS | 0 | 0.008 | -0.008 | 37.661 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 284 | ALA | 0 | 0.000 | 0.015 | 36.341 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 285 | GLY | 0 | -0.004 | -0.003 | 33.730 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 286 | CYS | 0 | -0.013 | 0.012 | 28.230 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 287 | TYR | 0 | 0.020 | -0.017 | 25.565 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 288 | THR | 0 | 0.055 | -0.004 | 24.170 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 289 | ALA | 0 | 0.021 | 0.009 | 23.339 | -0.519 | -0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 290 | LEU | 0 | -0.034 | -0.003 | 20.290 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 291 | HIS | 0 | -0.027 | -0.026 | 18.286 | -0.532 | -0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 292 | ALA | 0 | 0.037 | 0.030 | 19.418 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 293 | LEU | 0 | 0.010 | -0.002 | 19.105 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 294 | GLU | -1 | -0.763 | -0.852 | 14.891 | -17.928 | -17.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 295 | LEU | 0 | -0.022 | -0.006 | 16.251 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 296 | TYR | 0 | -0.030 | -0.052 | 18.832 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 297 | ALA | 0 | 0.008 | 0.013 | 14.948 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 298 | GLU | -1 | -0.859 | -0.918 | 15.471 | -17.639 | -17.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 299 | ALA | 0 | -0.006 | 0.002 | 16.362 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 300 | PHE | 0 | 0.016 | -0.007 | 19.370 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 301 | ASP | -1 | -0.786 | -0.861 | 13.180 | -22.323 | -22.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 302 | THR | 0 | -0.075 | -0.047 | 16.619 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 303 | ALA | 0 | -0.052 | -0.022 | 18.376 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 304 | GLY | 0 | -0.041 | -0.014 | 19.032 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 305 | ALA | 0 | 0.012 | 0.006 | 19.995 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 306 | LEU | 0 | 0.015 | -0.006 | 14.516 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 307 | ASP | -1 | -0.889 | -0.940 | 18.988 | -13.383 | -13.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 308 | LYS | 1 | 0.849 | 0.929 | 21.560 | 13.067 | 13.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 309 | LEU | 0 | -0.016 | 0.001 | 18.952 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 310 | GLU | -1 | -0.817 | -0.912 | 22.667 | -12.676 | -12.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 311 | GLY | 0 | 0.009 | 0.006 | 24.250 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 312 | PHE | 0 | 0.023 | 0.017 | 25.101 | 0.352 | 0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 313 | ALA | 0 | 0.001 | -0.005 | 24.226 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 314 | SER | 0 | -0.008 | -0.029 | 24.593 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 315 | PHE | 0 | -0.089 | -0.029 | 27.445 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 316 | PHE | 0 | 0.041 | 0.023 | 30.027 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 317 | GLY | 0 | 0.042 | 0.030 | 31.807 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 318 | ALA | 0 | 0.009 | 0.003 | 32.573 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 319 | ASP | -1 | -0.786 | -0.870 | 34.084 | -9.100 | -9.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 320 | PHE | 0 | -0.054 | -0.015 | 36.312 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 321 | TYR | 0 | -0.025 | -0.036 | 36.290 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 322 | GLY | 0 | -0.046 | 0.000 | 38.995 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 323 | LEU | 0 | -0.037 | -0.018 | 36.156 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 324 | PRO | 0 | -0.003 | 0.006 | 34.891 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 325 | ARG | 1 | 0.861 | 0.892 | 30.650 | 9.640 | 9.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 326 | SER | 0 | 0.019 | 0.014 | 27.406 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 327 | ALA | 0 | 0.011 | -0.002 | 28.532 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 328 | GLU | -1 | -0.866 | -0.913 | 24.388 | -12.378 | -12.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 329 | THR | 0 | -0.056 | -0.028 | 19.645 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 330 | VAL | 0 | 0.013 | 0.013 | 19.016 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 331 | THR | 0 | -0.011 | -0.029 | 12.782 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 332 | LEU | 0 | 0.014 | 0.022 | 14.127 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 334 | ARG | 1 | 0.825 | 0.875 | 6.920 | 28.242 | 28.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 335 | GLU | -1 | -0.904 | -0.965 | 5.686 | -43.923 | -43.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 336 | PRO | 0 | -0.026 | -0.006 | 5.420 | 2.748 | 2.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 337 | TRP | 0 | -0.007 | -0.019 | 8.465 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 338 | GLU | -1 | -0.926 | -0.962 | 11.417 | -16.700 | -16.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 339 | LEU | 0 | -0.031 | 0.000 | 14.577 | 0.408 | 0.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 340 | PRO | 0 | 0.014 | 0.013 | 17.795 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 341 | ARG | 1 | 0.893 | 0.929 | 20.644 | 11.803 | 11.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 342 | GLU | -1 | -0.868 | -0.945 | 23.471 | -9.841 | -9.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 343 | ILE | 0 | -0.023 | -0.007 | 23.895 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 344 | PHE | 0 | 0.006 | -0.008 | 26.475 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 345 | ALA | 0 | 0.023 | 0.015 | 29.835 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 346 | GLY | 0 | 0.028 | 0.019 | 33.004 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 347 | GLU | -1 | -0.924 | -0.975 | 33.256 | -8.760 | -8.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 348 | THR | 0 | -0.038 | -0.007 | 34.606 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 349 | PRO | 0 | -0.009 | 0.019 | 30.695 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 350 | VAL | 0 | 0.011 | -0.007 | 28.670 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 351 | VAL | 0 | -0.011 | -0.001 | 26.310 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 352 | PRO | 0 | -0.022 | -0.001 | 22.859 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 353 | LEU | 0 | -0.002 | 0.002 | 23.994 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 354 | ARG | 1 | 0.783 | 0.867 | 17.650 | 15.386 | 15.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 355 | GLY | 0 | 0.027 | 0.028 | 20.369 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 356 | GLY | 0 | -0.028 | -0.025 | 20.045 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 357 | GLU | -1 | -0.852 | -0.908 | 17.606 | -15.052 | -15.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 358 | THR | 0 | -0.019 | -0.007 | 11.031 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 359 | ILE | 0 | -0.002 | 0.003 | 13.569 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 360 | GLY | 0 | 0.001 | -0.014 | 9.882 | -1.360 | -1.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 361 | TRP | 0 | -0.060 | -0.027 | 9.324 | -3.072 | -3.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 362 | LYS | 1 | 0.873 | 0.933 | 11.095 | 20.064 | 20.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 363 | LEU | 0 | -0.032 | -0.011 | 12.615 | -0.816 | -0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 364 | ALA | -1 | -0.800 | -0.864 | 13.074 | -17.735 | -17.735 | 0.000 | 0.000 | 0.000 | 0.000 |