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: 5YV2Z
Calculation Name: 5O5C-D-Xray547
Preferred Name:
Target Type:
Ligand Name: pyridoxal-5'-phosphate
Ligand 3-letter code: PLP
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5O5C
Chain ID: D
UniProt ID: D4I245
Base Structure: X-ray
Registration Date: 2025-10-04
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 | 476 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8771347.149578 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8586218.067692 |
| FMO2-HF: Total energy | -185129.081885 |
| FMO2-MP2: Total energy | -185668.124897 |
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:22:PRO)
Summations of interaction energy for
fragment #1(A:22: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. |
| -124.478 | -122.066 | -0.014 | -0.931 | -1.467 | -0.003 |
Interaction energy analysis for fragmet #1(A:22: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 | 24 | ASP | -1 | -0.857 | -0.925 | 3.682 | -59.621 | -57.367 | -0.013 | -0.918 | -1.323 | -0.003 |
| 4 | A | 25 | PHE | 0 | -0.020 | -0.010 | 5.185 | 5.221 | 5.379 | -0.001 | -0.013 | -0.144 | 0.000 |
| 5 | A | 26 | ILE | 0 | -0.037 | -0.006 | 6.059 | 3.843 | 3.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 27 | PHE | 0 | 0.016 | 0.009 | 7.832 | -1.632 | -1.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 28 | ASN | 0 | 0.033 | 0.001 | 5.571 | 0.973 | 0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 29 | ASP | -1 | -0.864 | -0.944 | 10.051 | -26.155 | -26.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 30 | HIS | 0 | -0.049 | -0.020 | 6.730 | 0.847 | 0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 31 | GLN | 0 | 0.009 | 0.004 | 5.228 | 1.556 | 1.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 32 | LEU | 0 | -0.028 | 0.009 | 9.771 | 2.551 | 2.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 33 | SER | 0 | 0.008 | -0.009 | 12.996 | 2.041 | 2.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 34 | ALA | 0 | -0.010 | -0.004 | 11.472 | 1.170 | 1.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 35 | TRP | 0 | -0.003 | -0.003 | 13.445 | 1.348 | 1.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 36 | ALA | 0 | 0.042 | 0.023 | 15.109 | 1.037 | 1.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 37 | ARG | 1 | 1.011 | 1.019 | 16.312 | 18.948 | 18.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 38 | GLN | 0 | 0.037 | 0.026 | 15.158 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 39 | THR | 0 | -0.079 | -0.047 | 18.416 | 0.931 | 0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 40 | GLU | -1 | -0.919 | -0.970 | 20.913 | -13.838 | -13.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 41 | GLN | 0 | -0.050 | -0.043 | 19.354 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 42 | VAL | 0 | 0.017 | 0.008 | 21.762 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 43 | LEU | 0 | -0.010 | -0.003 | 24.217 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 44 | ALA | 0 | -0.006 | 0.014 | 26.305 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 45 | LEU | 0 | 0.034 | 0.013 | 25.725 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 46 | MET | 0 | 0.006 | 0.001 | 27.517 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 47 | THR | 0 | -0.064 | -0.042 | 30.013 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 48 | GLU | -1 | -0.990 | -0.993 | 31.697 | -9.753 | -9.753 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 49 | THR | 0 | 0.014 | -0.013 | 31.388 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 50 | VAL | 0 | -0.055 | -0.024 | 33.198 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 51 | LYS | 1 | 0.892 | 0.949 | 35.612 | 9.125 | 9.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 52 | GLY | 0 | 0.025 | 0.027 | 37.082 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 53 | VAL | 0 | -0.066 | -0.019 | 37.444 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 54 | GLU | -1 | -0.912 | -0.958 | 40.062 | -7.134 | -7.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 55 | LYS | 1 | 0.780 | 0.892 | 42.956 | 7.322 | 7.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 56 | PRO | 0 | -0.028 | 0.001 | 42.114 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 57 | PHE | 0 | -0.026 | 0.002 | 39.757 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 58 | SER | 0 | 0.019 | -0.022 | 40.088 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 59 | GLY | 0 | 0.042 | 0.019 | 42.220 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 60 | ILE | 0 | -0.061 | -0.005 | 39.049 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 61 | LEU | 0 | -0.008 | -0.020 | 42.755 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 62 | PRO | 0 | 0.031 | -0.003 | 39.937 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 63 | HIS | 0 | 0.024 | 0.012 | 39.543 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 64 | GLU | -1 | -0.807 | -0.864 | 41.417 | -7.206 | -7.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 65 | LEU | 0 | 0.088 | 0.041 | 34.710 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 66 | ALA | 0 | 0.012 | 0.003 | 35.871 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 67 | ARG | 1 | 0.846 | 0.935 | 35.918 | 7.422 | 7.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 68 | GLU | -1 | -0.940 | -0.961 | 34.217 | -9.032 | -9.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 69 | PHE | 0 | 0.015 | -0.008 | 29.418 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 70 | SER | 0 | -0.066 | -0.041 | 31.070 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 71 | GLY | 0 | -0.043 | -0.007 | 31.370 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 72 | VAL | 0 | -0.037 | -0.012 | 25.694 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 73 | ASP | -1 | -0.858 | -0.926 | 24.589 | -12.462 | -12.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 74 | LEU | 0 | -0.012 | -0.024 | 22.782 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 75 | ASP | -1 | -0.916 | -0.947 | 20.223 | -14.534 | -14.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 76 | GLN | 0 | -0.115 | -0.052 | 19.409 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 77 | SER | 0 | -0.030 | -0.024 | 18.086 | -0.950 | -0.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 78 | LEU | 0 | -0.017 | 0.010 | 19.471 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 79 | GLY | 0 | -0.022 | -0.003 | 16.169 | -0.902 | -0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 80 | SER | 0 | -0.041 | -0.030 | 16.125 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 81 | ASN | 0 | 0.031 | 0.020 | 15.652 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 82 | GLU | -1 | -0.854 | -0.928 | 18.486 | -16.378 | -16.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 83 | ALA | 0 | 0.004 | 0.002 | 21.117 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 84 | ALA | 0 | 0.029 | 0.014 | 20.170 | 0.634 | 0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 85 | LEU | 0 | -0.005 | -0.010 | 21.866 | 0.711 | 0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 86 | GLU | -1 | -0.871 | -0.932 | 24.352 | -10.257 | -10.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 87 | GLU | -1 | -0.876 | -0.943 | 25.242 | -11.976 | -11.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 88 | LEU | 0 | 0.009 | 0.011 | 24.669 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 89 | LYS | 1 | 0.842 | 0.903 | 27.552 | 11.388 | 11.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 90 | LYS | 1 | 0.836 | 0.928 | 30.379 | 10.209 | 10.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 91 | LEU | 0 | 0.060 | 0.028 | 28.539 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 92 | TYR | 0 | -0.026 | -0.015 | 28.803 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 93 | LEU | 0 | -0.022 | -0.021 | 28.261 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 94 | ARG | 1 | 0.934 | 0.984 | 32.448 | 9.118 | 9.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 95 | ASP | -1 | -0.798 | -0.886 | 35.284 | -8.251 | -8.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 96 | ALA | 0 | 0.003 | 0.013 | 33.872 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 97 | VAL | 0 | -0.054 | -0.027 | 35.939 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 98 | TRP | 0 | 0.011 | 0.000 | 32.889 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 99 | PHE | 0 | -0.013 | -0.027 | 36.379 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 100 | HIS | 0 | 0.027 | 0.016 | 37.632 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 101 | HIS | 0 | 0.012 | 0.015 | 40.094 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 102 | PRO | 0 | 0.011 | 0.005 | 42.688 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 103 | LYS | 1 | 0.852 | 0.923 | 46.203 | 6.495 | 6.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 104 | TYR | 0 | -0.027 | -0.026 | 42.725 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 105 | VAL | 0 | 0.012 | 0.009 | 45.270 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 106 | ALA | 0 | 0.021 | 0.029 | 45.525 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 107 | HIS | 0 | -0.023 | -0.015 | 43.602 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 108 | LEU | 0 | 0.009 | 0.005 | 44.086 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 109 | ASN | 0 | -0.003 | 0.006 | 38.744 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 110 | CYS | 0 | -0.024 | 0.005 | 39.178 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 111 | PRO | 0 | 0.031 | 0.022 | 38.494 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 112 | VAL | 0 | -0.013 | -0.007 | 33.098 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 113 | VAL | 0 | 0.037 | 0.012 | 36.283 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 114 | LEU | 0 | 0.042 | 0.011 | 33.245 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 115 | PRO | 0 | -0.010 | -0.012 | 31.923 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 116 | SER | 0 | 0.043 | 0.014 | 31.469 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 117 | LEU | 0 | 0.014 | -0.001 | 28.973 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 118 | LEU | 0 | -0.013 | 0.004 | 27.287 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 119 | ALA | 0 | -0.012 | 0.002 | 26.650 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 120 | GLU | -1 | -0.688 | -0.828 | 25.791 | -12.183 | -12.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 121 | GLN | 0 | -0.029 | 0.000 | 21.615 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 122 | ILE | 0 | -0.015 | -0.007 | 21.501 | -0.710 | -0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 123 | MET | 0 | -0.063 | -0.027 | 21.563 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 124 | ALA | 0 | -0.010 | -0.005 | 19.639 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 125 | ALA | 0 | -0.028 | 0.005 | 17.037 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 126 | VAL | 0 | -0.040 | -0.033 | 16.887 | -0.812 | -0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 127 | ASN | 0 | -0.053 | -0.020 | 17.572 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 128 | SER | 0 | -0.013 | 0.000 | 20.117 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 129 | SER | 0 | -0.007 | -0.025 | 22.772 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 130 | VAL | 0 | -0.044 | -0.033 | 24.701 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 131 | ASP | -1 | -0.795 | -0.881 | 26.817 | -11.153 | -11.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 132 | THR | 0 | -0.008 | -0.030 | 26.545 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 133 | TRP | 0 | 0.034 | 0.023 | 27.643 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 134 | ASP | -1 | -0.846 | -0.910 | 24.724 | -12.048 | -12.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 135 | GLN | 0 | -0.040 | -0.012 | 22.529 | -1.126 | -1.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 136 | SER | 0 | -0.023 | -0.022 | 23.487 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 137 | ALA | 0 | 0.026 | 0.011 | 25.700 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 138 | GLY | 0 | -0.013 | -0.004 | 27.886 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 139 | GLY | 0 | 0.022 | -0.002 | 28.105 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 140 | THR | 0 | 0.014 | 0.003 | 29.145 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 141 | LEU | 0 | -0.028 | -0.018 | 31.537 | 0.374 | 0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 142 | ILE | 0 | -0.041 | -0.015 | 30.186 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 143 | GLU | -1 | -0.749 | -0.871 | 32.730 | -9.280 | -9.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 144 | GLN | 0 | -0.012 | -0.012 | 34.494 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 145 | LYS | 1 | 0.944 | 0.980 | 36.955 | 8.106 | 8.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 146 | VAL | 0 | -0.034 | -0.020 | 35.854 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 147 | ILE | 0 | -0.013 | 0.011 | 37.372 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 148 | ASP | -1 | -0.820 | -0.903 | 40.503 | -7.486 | -7.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 149 | TRP | 0 | -0.034 | -0.010 | 41.807 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 150 | THR | 0 | -0.036 | -0.029 | 41.443 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 151 | LEU | 0 | 0.022 | 0.019 | 44.132 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 152 | SER | 0 | -0.088 | -0.061 | 46.569 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 153 | ARG | 1 | 0.844 | 0.914 | 46.026 | 6.873 | 6.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 154 | ILE | 0 | -0.013 | -0.002 | 46.025 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 155 | GLY | 0 | 0.010 | 0.013 | 49.990 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 156 | LEU | 0 | -0.026 | -0.007 | 48.119 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 157 | PRO | 0 | -0.019 | -0.006 | 51.365 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 158 | ALA | 0 | 0.033 | -0.005 | 50.470 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 159 | GLY | 0 | -0.034 | -0.008 | 49.093 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 160 | ALA | 0 | 0.014 | 0.015 | 47.775 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 161 | ASP | -1 | -0.784 | -0.889 | 41.546 | -7.895 | -7.895 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 162 | GLY | 0 | -0.007 | -0.023 | 41.558 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 163 | ILE | 0 | -0.030 | 0.006 | 34.510 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 164 | PHE | 0 | 0.032 | -0.002 | 34.207 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 165 | THR | 0 | -0.042 | -0.028 | 34.624 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 166 | SER | 0 | -0.013 | -0.028 | 33.174 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 167 | GLY | 0 | 0.042 | 0.000 | 34.346 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 168 | GLY | 0 | 0.010 | -0.004 | 37.916 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 169 | THR | 0 | -0.041 | -0.029 | 40.114 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 170 | GLN | 0 | 0.056 | 0.039 | 34.946 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 171 | SER | 0 | 0.000 | -0.007 | 39.592 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 172 | ASN | 0 | 0.000 | 0.003 | 41.727 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 173 | LEU | 0 | 0.009 | 0.017 | 39.938 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 174 | MET | 0 | -0.012 | -0.002 | 37.496 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 175 | ALA | 0 | 0.023 | 0.016 | 42.988 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 176 | MET | 0 | -0.041 | -0.016 | 46.573 | 0.194 | 0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 177 | LEU | 0 | -0.003 | 0.001 | 42.143 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 178 | LEU | 0 | 0.004 | 0.002 | 43.931 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 179 | ALA | 0 | -0.001 | 0.033 | 47.501 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 180 | ARG | 1 | 0.824 | 0.888 | 45.717 | 6.867 | 6.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 181 | ASP | -1 | -0.791 | -0.895 | 47.047 | -6.620 | -6.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 182 | SER | 0 | -0.039 | -0.034 | 49.848 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 183 | TRP | 0 | 0.028 | 0.023 | 51.820 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 184 | CYS | 0 | -0.010 | 0.008 | 52.441 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 185 | ALA | 0 | -0.014 | -0.003 | 51.910 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 186 | ALA | 0 | -0.032 | -0.005 | 54.037 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 187 | HIS | 1 | 0.786 | 0.889 | 57.177 | 5.546 | 5.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 188 | HIS | 0 | -0.022 | -0.023 | 56.412 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 189 | PRO | 0 | 0.012 | 0.009 | 56.640 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 190 | GLY | 0 | 0.030 | 0.018 | 54.504 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 191 | HIS | 0 | -0.059 | -0.040 | 52.608 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 192 | LEU | 0 | 0.042 | 0.021 | 47.739 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 193 | ILE | 0 | 0.009 | 0.000 | 47.494 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 194 | LYS | 1 | 0.803 | 0.896 | 41.967 | 7.356 | 7.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 195 | HIS | 0 | -0.016 | -0.001 | 44.146 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 196 | ARG | 1 | 0.853 | 0.915 | 46.510 | 5.985 | 5.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 197 | GLY | 0 | 0.037 | 0.035 | 48.324 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 198 | LEU | 0 | 0.006 | -0.007 | 49.463 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 199 | PRO | 0 | 0.003 | 0.019 | 52.370 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 200 | HIS | 0 | 0.029 | -0.006 | 55.924 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 201 | ASP | -1 | -0.818 | -0.885 | 58.916 | -5.366 | -5.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 202 | ALA | 0 | 0.054 | 0.024 | 54.541 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 203 | ALA | 0 | 0.030 | 0.013 | 56.655 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 204 | LYS | 1 | 0.846 | 0.923 | 57.944 | 5.023 | 5.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 205 | TRP | 0 | -0.043 | -0.020 | 53.054 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 206 | ARG | 1 | 0.864 | 0.942 | 57.454 | 5.400 | 5.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 207 | VAL | 0 | 0.012 | 0.005 | 52.980 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 208 | PHE | 0 | 0.010 | 0.003 | 56.201 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 209 | THR | 0 | -0.009 | -0.006 | 53.460 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 210 | SER | 0 | 0.103 | 0.052 | 56.068 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 211 | LYS | 1 | 0.807 | 0.885 | 56.153 | 5.025 | 5.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 212 | LEU | 0 | -0.020 | 0.003 | 55.248 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 213 | SER | 0 | 0.010 | -0.008 | 52.238 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 214 | HIS | 0 | 0.012 | 0.032 | 44.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 215 | PHE | 0 | 0.049 | 0.013 | 47.623 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 216 | SER | 0 | -0.025 | -0.022 | 44.404 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 217 | ILE | 0 | 0.018 | 0.035 | 46.033 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 218 | GLN | 0 | 0.101 | 0.045 | 48.940 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 219 | LYS | 1 | 0.936 | 0.964 | 41.983 | 7.471 | 7.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 220 | SER | 0 | -0.001 | -0.013 | 45.002 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 221 | MET | 0 | 0.020 | 0.016 | 46.003 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 222 | ALA | 0 | -0.039 | -0.011 | 47.267 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 223 | ILE | 0 | -0.021 | -0.011 | 41.410 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 224 | LEU | 0 | -0.052 | -0.016 | 44.799 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 225 | GLY | 0 | 0.008 | 0.006 | 46.792 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 226 | LEU | 0 | -0.027 | -0.016 | 49.038 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 227 | GLY | 0 | 0.009 | 0.009 | 50.765 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 228 | TYR | 0 | -0.027 | -0.042 | 48.826 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 229 | ASP | -1 | -0.875 | -0.930 | 53.533 | -5.585 | -5.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 230 | ALA | 0 | -0.011 | -0.002 | 53.986 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 231 | VAL | 0 | -0.058 | -0.037 | 52.704 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 232 | ILE | 0 | 0.044 | 0.022 | 56.007 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 233 | PRO | 0 | -0.058 | -0.032 | 57.457 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 234 | VAL | 0 | -0.006 | -0.007 | 59.205 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 235 | ASP | -1 | -0.823 | -0.908 | 61.082 | -5.077 | -5.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 236 | TYR | 0 | -0.015 | -0.018 | 60.445 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 237 | ASP | -1 | -0.721 | -0.868 | 63.327 | -5.023 | -5.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 238 | GLU | -1 | -0.897 | -0.955 | 64.546 | -4.794 | -4.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 239 | ARG | 1 | 0.804 | 0.908 | 62.433 | 4.947 | 4.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 240 | TYR | 0 | 0.007 | -0.003 | 59.523 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 241 | ARG | 1 | 0.803 | 0.908 | 59.249 | 5.163 | 5.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 242 | MET | 0 | -0.049 | -0.024 | 59.236 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 243 | ASP | -1 | -0.778 | -0.892 | 61.194 | -4.794 | -4.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 244 | VAL | 0 | -0.005 | -0.020 | 63.617 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 245 | ASP | -1 | -0.899 | -0.946 | 65.658 | -4.590 | -4.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 246 | CYS | 0 | -0.053 | -0.032 | 65.944 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 247 | LEU | 0 | -0.012 | -0.004 | 61.299 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 248 | LYS | 1 | 0.927 | 0.965 | 64.835 | 4.704 | 4.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 249 | GLN | 0 | -0.001 | 0.003 | 67.944 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 250 | GLU | -1 | -0.887 | -0.948 | 63.895 | -4.879 | -4.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 251 | VAL | 0 | -0.027 | -0.008 | 63.101 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 252 | GLN | 0 | -0.053 | -0.036 | 65.614 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 253 | ARG | 1 | 0.955 | 0.975 | 67.844 | 4.602 | 4.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 254 | CYS | 0 | -0.035 | -0.006 | 63.488 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 255 | LEU | 0 | -0.003 | 0.006 | 65.961 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 256 | GLN | 0 | -0.048 | -0.027 | 68.118 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 257 | GLN | 0 | -0.043 | -0.011 | 66.534 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 258 | GLY | 0 | -0.013 | 0.005 | 67.819 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 259 | LEU | 0 | -0.049 | -0.020 | 62.224 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 260 | ILE | 0 | 0.010 | -0.006 | 60.581 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 261 | PRO | 0 | 0.028 | -0.003 | 60.359 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 262 | VAL | 0 | -0.029 | 0.005 | 54.916 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 263 | ALA | 0 | 0.015 | -0.003 | 54.033 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 264 | VAL | 0 | -0.003 | -0.003 | 55.965 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 265 | VAL | 0 | -0.031 | -0.010 | 51.150 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 266 | ALA | 0 | -0.022 | 0.003 | 53.949 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 267 | THR | 0 | -0.010 | -0.030 | 51.258 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 268 | SER | 0 | 0.003 | 0.007 | 51.012 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 269 | GLY | 0 | 0.045 | 0.000 | 51.113 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 270 | THR | 0 | -0.016 | -0.025 | 50.670 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 271 | THR | 0 | -0.025 | -0.034 | 47.628 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 272 | ASP | -1 | -0.809 | -0.859 | 49.945 | -6.343 | -6.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 273 | PHE | 0 | 0.079 | 0.024 | 52.735 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 274 | GLY | 0 | -0.010 | -0.011 | 52.754 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 275 | SER | 0 | -0.028 | -0.009 | 53.715 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 276 | ILE | 0 | -0.050 | -0.022 | 54.697 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 277 | ASP | -1 | -0.724 | -0.844 | 56.370 | -5.611 | -5.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 278 | PRO | 0 | 0.010 | 0.007 | 58.141 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 279 | LEU | 0 | -0.005 | -0.007 | 54.802 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 280 | GLY | 0 | 0.032 | 0.003 | 58.707 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 281 | ALA | 0 | -0.010 | -0.005 | 61.451 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 282 | ILE | 0 | 0.025 | 0.016 | 58.540 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 283 | SER | 0 | 0.061 | 0.018 | 58.652 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 284 | GLU | -1 | -0.955 | -0.979 | 60.627 | -5.014 | -5.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 285 | LEU | 0 | -0.038 | -0.005 | 63.090 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 286 | CYS | 0 | -0.025 | -0.022 | 59.152 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 287 | LYS | 1 | 0.922 | 0.964 | 59.238 | 5.380 | 5.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 288 | HIS | 0 | -0.018 | -0.005 | 62.864 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 289 | HIS | 0 | -0.022 | -0.015 | 63.419 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 290 | GLY | 0 | -0.018 | 0.006 | 61.560 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 291 | MET | 0 | -0.105 | -0.038 | 58.521 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 292 | TRP | 0 | 0.016 | 0.002 | 48.847 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 293 | MET | 0 | -0.012 | 0.005 | 55.047 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 294 | HIS | 0 | 0.005 | 0.004 | 46.970 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 295 | VAL | 0 | 0.017 | -0.001 | 50.582 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 296 | ASP | -1 | -0.833 | -0.914 | 47.226 | -7.070 | -7.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 297 | ALA | 0 | 0.047 | 0.017 | 47.796 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 298 | ALA | 0 | -0.039 | -0.015 | 44.117 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 299 | TYR | 0 | 0.006 | 0.002 | 44.592 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 300 | GLY | 0 | 0.116 | 0.051 | 47.054 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 301 | CYS | 0 | -0.065 | -0.013 | 44.910 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 302 | GLY | 0 | 0.068 | 0.037 | 46.316 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 303 | LEU | 0 | -0.041 | -0.025 | 47.221 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 304 | LEU | 0 | -0.021 | -0.003 | 46.347 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 305 | VAL | 0 | -0.041 | -0.021 | 44.533 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 306 | SER | 0 | -0.049 | -0.034 | 47.980 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 307 | GLU | -1 | -0.929 | -0.965 | 51.158 | -5.912 | -5.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 308 | SER | 0 | 0.010 | 0.000 | 53.986 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 309 | HIS | 0 | 0.023 | 0.004 | 54.066 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 310 | ARG | 1 | 0.901 | 0.963 | 51.448 | 6.203 | 6.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 311 | PRO | 0 | 0.007 | -0.013 | 54.545 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 312 | ARG | 1 | 0.806 | 0.889 | 56.085 | 5.761 | 5.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 313 | LEU | 0 | 0.009 | 0.014 | 50.924 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 314 | ALA | 0 | -0.012 | -0.001 | 55.448 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 315 | GLY | 0 | -0.017 | -0.028 | 57.967 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 316 | ILE | 0 | -0.009 | -0.001 | 50.246 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 317 | GLU | -1 | -0.765 | -0.861 | 53.570 | -5.672 | -5.672 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 318 | LYS | 1 | 0.811 | 0.900 | 54.928 | 5.371 | 5.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 319 | ALA | 0 | 0.010 | 0.014 | 52.296 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 320 | ASP | -1 | -0.830 | -0.913 | 52.344 | -5.895 | -5.895 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 321 | SER | 0 | -0.024 | -0.023 | 47.295 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 322 | VAL | 0 | -0.009 | 0.003 | 47.090 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 323 | THR | 0 | -0.018 | -0.014 | 43.262 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 324 | VAL | 0 | -0.008 | -0.009 | 41.614 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 325 | ASP | -1 | -0.725 | -0.854 | 40.143 | -8.148 | -8.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 326 | TYR | 0 | 0.061 | 0.007 | 37.404 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 327 | HIS | 0 | -0.022 | -0.014 | 35.946 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 328 | LYS | 1 | 0.809 | 0.919 | 37.977 | 7.546 | 7.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 329 | SER | 0 | 0.004 | -0.037 | 41.670 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 330 | PHE | 0 | -0.007 | -0.002 | 40.093 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 331 | PHE | 0 | -0.001 | 0.010 | 39.312 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 332 | GLN | 0 | 0.009 | 0.002 | 34.953 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 333 | THR | 0 | 0.037 | 0.006 | 29.601 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 334 | VAL | 0 | -0.016 | 0.014 | 32.778 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 335 | SER | 0 | -0.036 | -0.027 | 30.644 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 336 | CYS | 0 | -0.038 | -0.038 | 32.198 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 337 | GLY | 0 | 0.035 | 0.023 | 34.882 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 338 | ALA | 0 | -0.016 | 0.007 | 36.975 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 339 | PHE | 0 | 0.014 | 0.021 | 39.497 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 340 | PHE | 0 | 0.009 | 0.005 | 41.564 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 341 | VAL | 0 | -0.004 | -0.003 | 44.529 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 342 | ARG | 1 | 0.817 | 0.886 | 47.272 | 5.919 | 5.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 343 | ASP | -1 | -0.859 | -0.929 | 49.678 | -6.333 | -6.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 344 | LYS | 1 | 1.002 | 0.997 | 44.474 | 6.846 | 6.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 345 | HIS | 0 | -0.050 | -0.037 | 45.208 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 346 | HIS | 0 | 0.032 | 0.028 | 46.849 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 347 | LEU | 0 | 0.013 | -0.001 | 41.363 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 348 | SER | 0 | -0.022 | -0.014 | 42.169 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 349 | HIS | 0 | -0.024 | -0.022 | 43.691 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 350 | VAL | 0 | -0.056 | -0.031 | 38.320 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 351 | THR | -1 | -0.882 | -0.900 | 38.152 | -8.136 | -8.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 365 | GLU | -1 | -0.928 | -0.979 | 34.124 | -9.031 | -9.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 366 | GLY | 0 | -0.027 | -0.015 | 37.564 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 367 | THR | 0 | -0.006 | -0.002 | 31.603 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 368 | PRO | 0 | -0.051 | -0.004 | 32.894 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 369 | ASN | 0 | 0.069 | 0.018 | 30.971 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 370 | LEU | 0 | 0.002 | 0.003 | 32.469 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 371 | VAL | 0 | 0.026 | 0.005 | 31.276 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 372 | ASN | 0 | -0.014 | -0.004 | 33.293 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 373 | LYS | 1 | 0.770 | 0.878 | 36.406 | 8.476 | 8.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 374 | SER | 0 | -0.025 | -0.027 | 33.080 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 375 | ILE | 0 | -0.005 | -0.003 | 35.635 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 376 | GLN | 0 | -0.022 | -0.006 | 30.843 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 377 | THR | 0 | 0.064 | 0.042 | 27.916 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 378 | THR | 0 | 0.029 | 0.013 | 23.071 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 379 | ARG | 1 | 0.792 | 0.890 | 26.362 | 10.080 | 10.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 380 | ARG | 1 | 0.837 | 0.892 | 24.333 | 11.872 | 11.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 381 | PHE | 0 | 0.067 | 0.034 | 25.816 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 382 | ASP | -1 | -0.718 | -0.854 | 27.671 | -10.703 | -10.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 383 | ALA | 0 | -0.002 | 0.000 | 30.244 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 384 | LEU | 0 | -0.030 | -0.006 | 26.700 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 385 | LYS | 1 | 0.768 | 0.887 | 29.699 | 10.659 | 10.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 386 | MET | 0 | 0.020 | 0.031 | 32.179 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 387 | TRP | 0 | 0.012 | 0.005 | 31.933 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 388 | LEU | 0 | 0.015 | -0.009 | 28.929 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 389 | THR | 0 | -0.010 | -0.019 | 33.551 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 390 | LEU | 0 | -0.026 | -0.011 | 36.364 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 391 | ARG | 1 | 0.841 | 0.932 | 35.255 | 8.518 | 8.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 392 | VAL | 0 | -0.015 | 0.009 | 33.789 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 393 | SER | 0 | -0.017 | -0.002 | 37.173 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 394 | GLY | 0 | 0.037 | 0.025 | 40.151 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 395 | PRO | 0 | 0.018 | -0.012 | 43.043 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 396 | MET | 0 | -0.002 | -0.005 | 44.098 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 397 | ALA | 0 | -0.006 | 0.015 | 42.886 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 398 | LEU | 0 | 0.005 | -0.003 | 40.302 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 399 | GLY | 0 | 0.017 | 0.003 | 44.363 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 400 | ASN | 0 | 0.025 | 0.008 | 47.959 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 401 | ALA | 0 | 0.035 | 0.031 | 45.302 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 402 | PHE | 0 | 0.028 | -0.005 | 46.255 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 403 | ASP | -1 | -0.802 | -0.874 | 48.645 | -6.053 | -6.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 404 | ASP | -1 | -0.881 | -0.941 | 50.033 | -6.159 | -6.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 405 | ILE | 0 | -0.041 | -0.013 | 46.169 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 406 | LEU | 0 | -0.022 | 0.009 | 50.768 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 407 | ALA | 0 | -0.020 | -0.006 | 53.672 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 408 | LEU | 0 | 0.000 | 0.007 | 50.695 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 409 | THR | 0 | -0.012 | -0.026 | 52.749 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 410 | GLN | 0 | -0.012 | -0.003 | 55.046 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 411 | ILE | 0 | -0.003 | 0.002 | 57.142 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 412 | ALA | 0 | 0.012 | 0.001 | 55.372 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 413 | HIS | 0 | -0.034 | -0.022 | 57.517 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 414 | GLN | 0 | -0.015 | -0.020 | 60.205 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 415 | LEU | 0 | -0.014 | -0.007 | 58.219 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 416 | LEU | 0 | -0.050 | -0.024 | 57.331 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 417 | ASN | 0 | -0.065 | -0.033 | 61.716 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 418 | ALA | 0 | 0.015 | 0.025 | 65.005 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 419 | HIS | 0 | 0.007 | 0.006 | 63.604 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 420 | PRO | 0 | 0.006 | -0.012 | 66.090 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 421 | ALA | 0 | -0.051 | -0.012 | 65.842 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 422 | ILE | 0 | -0.053 | -0.032 | 60.990 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 423 | GLU | -1 | -0.787 | -0.868 | 64.201 | -4.897 | -4.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 424 | VAL | 0 | 0.009 | -0.013 | 61.349 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 425 | LEU | 0 | -0.021 | -0.005 | 60.417 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 426 | HIS | 0 | -0.001 | 0.001 | 56.899 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 427 | VAL | 0 | 0.063 | 0.036 | 61.315 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 428 | PRO | 0 | -0.030 | 0.015 | 56.359 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 429 | GLU | -1 | -0.779 | -0.857 | 56.815 | -5.471 | -5.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 430 | LEU | 0 | -0.008 | 0.001 | 50.795 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 431 | THR | 0 | 0.024 | 0.010 | 47.913 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 432 | THR | 0 | -0.057 | -0.021 | 51.077 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 433 | GLN | 0 | -0.021 | -0.019 | 52.700 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 434 | ILE | 0 | -0.003 | 0.000 | 54.296 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 435 | PHE | 0 | 0.012 | 0.002 | 55.248 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 436 | ARG | 1 | 0.776 | 0.872 | 58.830 | 4.967 | 4.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 437 | TYR | 0 | 0.050 | 0.036 | 60.845 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 438 | VAL | 0 | -0.033 | -0.003 | 62.738 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 439 | PRO | 0 | -0.008 | 0.011 | 65.104 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 440 | ARG | 1 | 0.882 | 0.920 | 67.340 | 4.824 | 4.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 441 | PRO | 0 | 0.044 | 0.024 | 69.445 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 442 | GLY | 0 | 0.022 | 0.034 | 69.587 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 443 | MET | 0 | 0.045 | 0.010 | 67.783 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 444 | ASN | 0 | -0.091 | -0.078 | 65.039 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 445 | ASP | -1 | -0.836 | -0.895 | 65.591 | -4.781 | -4.781 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 446 | ALA | 0 | 0.042 | 0.009 | 66.293 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 447 | LEU | 0 | 0.035 | 0.034 | 64.109 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 448 | THR | 0 | 0.007 | -0.006 | 63.923 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 449 | ASP | -1 | -0.762 | -0.879 | 60.840 | -5.356 | -5.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 450 | GLU | -1 | -0.933 | -0.966 | 59.358 | -5.387 | -5.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 451 | ILE | 0 | 0.004 | 0.009 | 58.995 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 452 | ASN | 0 | 0.011 | -0.024 | 58.155 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 453 | THR | 0 | -0.021 | -0.024 | 54.167 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 454 | ASN | 0 | -0.042 | -0.035 | 54.290 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 455 | ILE | 0 | 0.009 | 0.027 | 55.142 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 456 | ARG | 1 | 0.895 | 0.950 | 46.723 | 6.606 | 6.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 457 | LYS | 1 | 0.917 | 0.948 | 50.546 | 6.163 | 6.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 458 | ALA | 0 | 0.002 | 0.020 | 50.646 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 459 | VAL | 0 | 0.004 | -0.001 | 50.316 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 460 | PHE | 0 | 0.004 | 0.025 | 42.509 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 461 | ARG | 1 | 0.764 | 0.833 | 45.556 | 6.815 | 6.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 462 | SER | 0 | -0.011 | -0.022 | 48.140 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 463 | GLY | 0 | 0.032 | 0.026 | 45.658 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 464 | ASN | 0 | -0.016 | -0.022 | 45.822 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 465 | ALA | 0 | 0.031 | 0.007 | 47.963 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 466 | VAL | 0 | -0.050 | -0.004 | 43.686 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 467 | ILE | 0 | 0.040 | 0.028 | 47.063 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 468 | ALA | 0 | -0.009 | 0.006 | 48.288 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 469 | GLY | 0 | 0.009 | -0.013 | 49.926 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 470 | THR | 0 | -0.081 | -0.054 | 51.550 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 471 | LYS | 1 | 0.865 | 0.936 | 53.973 | 5.729 | 5.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 472 | VAL | 0 | 0.035 | 0.029 | 56.922 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 473 | ASN | 0 | -0.031 | -0.030 | 59.671 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 474 | GLY | 0 | 0.017 | 0.011 | 60.560 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 475 | ARG | 1 | 0.923 | 0.996 | 60.916 | 4.942 | 4.942 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 476 | GLN | 0 | -0.069 | -0.031 | 55.044 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 477 | TYR | 0 | -0.003 | -0.009 | 57.315 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 478 | LEU | 0 | -0.032 | -0.013 | 54.336 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 479 | LYS | 1 | 0.816 | 0.890 | 48.928 | 6.579 | 6.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 480 | PHE | 0 | 0.015 | 0.017 | 51.411 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 481 | THR | 0 | -0.025 | -0.042 | 47.047 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 482 | LEU | 0 | -0.006 | 0.002 | 47.854 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 483 | LEU | 0 | 0.029 | 0.008 | 43.170 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 484 | ASN | 0 | 0.035 | 0.006 | 43.520 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 485 | PRO | 0 | -0.015 | -0.007 | 44.083 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 486 | ASN | 0 | -0.031 | -0.013 | 43.673 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 487 | THR | 0 | -0.046 | -0.017 | 47.213 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 488 | THR | 0 | -0.017 | -0.033 | 49.094 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 489 | ALA | 0 | 0.035 | -0.005 | 52.595 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 490 | ALA | 0 | 0.077 | 0.044 | 54.849 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 491 | ASP | -1 | -0.786 | -0.869 | 50.513 | -6.454 | -6.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 492 | ILE | 0 | -0.013 | -0.009 | 52.291 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 493 | GLU | -1 | -0.921 | -0.963 | 54.909 | -5.355 | -5.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 494 | ASP | -1 | -0.855 | -0.920 | 53.793 | -5.925 | -5.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 495 | VAL | 0 | -0.028 | -0.016 | 51.441 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 496 | ILE | 0 | 0.005 | 0.000 | 54.482 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 497 | ALA | 0 | -0.013 | -0.002 | 58.027 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 498 | LEU | 0 | -0.020 | -0.004 | 52.181 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 499 | ILE | 0 | 0.003 | -0.009 | 54.466 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 500 | VAL | 0 | -0.011 | -0.014 | 57.456 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 501 | HIS | 0 | -0.082 | -0.027 | 57.747 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 502 | TYR | 0 | 0.055 | 0.013 | 53.731 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 503 | GLY | 0 | 0.027 | 0.006 | 58.978 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 504 | ARG | 1 | 0.852 | 0.922 | 61.644 | 5.078 | 5.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 505 | GLU | -1 | -0.832 | -0.914 | 58.965 | -5.484 | -5.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 506 | GLN | 0 | 0.003 | -0.006 | 59.890 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 507 | VAL | 0 | -0.089 | -0.037 | 62.619 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 508 | ARG | 1 | 0.886 | 0.929 | 66.048 | 4.850 | 4.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 509 | GLY | 0 | 0.008 | 0.029 | 64.692 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 510 | PRO | -1 | -0.962 | -0.973 | 61.013 | -5.020 | -5.020 | 0.000 | 0.000 | 0.000 | 0.000 |