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: MRY6Z
Calculation Name: 1T8S-A-Xray547
Preferred Name:
Target Type:
Ligand Name: formycin-5'-monophosphate
Ligand 3-letter code: FMP
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1T8S
Chain ID: A
UniProt ID: P0AE12
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 | 459 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8566164.800215 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8387627.465293 |
| FMO2-HF: Total energy | -178537.334923 |
| FMO2-MP2: Total energy | -179065.423147 |
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:8:LEU)
Summations of interaction energy for
fragment #1(A:8:LEU)
| 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. |
| -74.623 | -63.665 | 13.993 | -8.448 | -16.499 | -0.097 |
Interaction energy analysis for fragmet #1(A:8:LEU)
| 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 | 10 | PRO | 0 | 0.065 | 0.017 | 2.433 | -2.958 | -0.726 | 1.701 | -1.635 | -2.297 | -0.018 |
| 4 | A | 11 | ALA | 0 | 0.055 | 0.034 | 5.129 | 1.361 | 1.509 | -0.001 | -0.008 | -0.138 | 0.000 |
| 5 | A | 12 | GLN | 0 | 0.080 | 0.047 | 2.260 | -11.324 | -10.222 | 2.742 | -1.308 | -2.536 | -0.007 |
| 6 | A | 13 | ALA | 0 | -0.020 | -0.010 | 2.409 | -0.407 | 0.091 | 3.533 | -1.219 | -2.811 | -0.011 |
| 7 | A | 14 | LEU | 0 | 0.005 | 0.002 | 3.173 | 5.237 | 3.863 | 0.203 | 1.413 | -0.241 | -0.001 |
| 9 | A | 16 | LYS | 1 | 0.857 | 0.923 | 3.308 | 35.199 | 35.724 | 0.034 | -0.099 | -0.461 | 0.000 |
| 98 | A | 105 | TYR | 0 | -0.003 | -0.011 | 3.346 | -4.042 | -3.726 | 0.003 | -0.092 | -0.227 | 0.000 |
| 104 | A | 111 | HIS | 0 | 0.013 | 0.004 | 3.318 | -18.847 | -17.778 | 0.058 | -0.522 | -0.605 | -0.004 |
| 105 | A | 112 | ILE | 0 | 0.015 | 0.013 | 2.705 | 6.207 | 8.145 | 0.229 | -0.636 | -1.531 | -0.003 |
| 106 | A | 113 | SER | 0 | -0.062 | -0.043 | 2.377 | -26.202 | -22.890 | 5.303 | -4.106 | -4.508 | -0.051 |
| 107 | A | 114 | VAL | 0 | 0.059 | 0.029 | 2.734 | 3.263 | 4.312 | 0.189 | -0.231 | -1.008 | -0.002 |
| 108 | A | 115 | GLN | 0 | -0.032 | 0.007 | 4.341 | 0.141 | 0.284 | -0.001 | -0.005 | -0.136 | 0.000 |
| 8 | A | 15 | ASP | -1 | -0.788 | -0.868 | 5.780 | -24.457 | -24.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 17 | LEU | 0 | -0.020 | -0.015 | 5.856 | 1.985 | 1.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 18 | ASP | -1 | -0.755 | -0.873 | 8.073 | -18.370 | -18.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 19 | ALA | 0 | -0.017 | -0.001 | 8.904 | 1.304 | 1.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 20 | LEU | 0 | -0.026 | -0.024 | 7.657 | 0.848 | 0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 21 | TYR | 0 | 0.008 | 0.003 | 11.077 | 1.110 | 1.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 22 | GLU | -1 | -0.893 | -0.958 | 13.679 | -13.912 | -13.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 23 | GLN | 0 | -0.037 | -0.012 | 12.969 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 24 | SER | 0 | -0.006 | -0.018 | 15.094 | 0.766 | 0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 25 | VAL | 0 | -0.001 | 0.004 | 16.964 | 0.808 | 0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 26 | VAL | 0 | -0.029 | -0.007 | 18.977 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 27 | ALA | 0 | 0.006 | 0.003 | 19.510 | 0.613 | 0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 28 | LEU | 0 | 0.001 | -0.004 | 21.222 | 0.524 | 0.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 29 | ARG | 1 | 0.857 | 0.924 | 21.795 | 12.048 | 12.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 30 | ASN | 0 | -0.071 | -0.022 | 24.385 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 31 | ALA | 0 | 0.060 | 0.030 | 25.447 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 32 | ILE | 0 | -0.010 | 0.005 | 26.689 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 33 | GLY | 0 | 0.026 | 0.014 | 29.031 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 34 | ASN | 0 | -0.037 | -0.017 | 29.623 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 35 | TYR | 0 | -0.014 | 0.010 | 31.418 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 36 | ILE | 0 | -0.009 | -0.018 | 32.987 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 37 | THR | 0 | -0.092 | -0.055 | 34.206 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 38 | SER | 0 | -0.072 | -0.048 | 34.730 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 39 | GLY | 0 | -0.014 | 0.001 | 36.427 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 40 | GLU | -1 | -0.920 | -0.945 | 30.497 | -9.123 | -9.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 41 | LEU | 0 | -0.026 | -0.021 | 31.526 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 42 | PRO | 0 | 0.009 | 0.004 | 25.967 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 43 | ASP | -1 | -0.831 | -0.910 | 25.393 | -10.833 | -10.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 44 | GLU | -1 | -0.858 | -0.955 | 25.304 | -10.589 | -10.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 45 | ASN | 0 | -0.083 | -0.035 | 23.230 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 46 | ALA | 0 | 0.029 | 0.007 | 21.188 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 47 | ARG | 1 | 0.768 | 0.871 | 20.199 | 10.153 | 10.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 48 | LYS | 1 | 0.929 | 0.970 | 20.146 | 11.269 | 11.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 49 | GLN | 0 | -0.075 | -0.034 | 17.060 | -1.097 | -1.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 50 | GLY | 0 | -0.003 | -0.006 | 15.811 | -0.805 | -0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 51 | LEU | 0 | -0.030 | -0.009 | 16.516 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 52 | PHE | 0 | 0.040 | 0.015 | 18.732 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 53 | VAL | 0 | -0.042 | 0.001 | 14.239 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 54 | TYR | 0 | -0.035 | -0.034 | 14.815 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 55 | PRO | 0 | 0.021 | 0.018 | 9.652 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 56 | SER | 0 | -0.034 | -0.022 | 9.532 | 1.633 | 1.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 57 | LEU | 0 | 0.003 | 0.005 | 5.467 | -2.843 | -2.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 58 | THR | 0 | -0.015 | -0.014 | 6.824 | 3.668 | 3.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 59 | VAL | 0 | -0.005 | 0.001 | 6.407 | -6.089 | -6.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 60 | THR | 0 | -0.023 | -0.029 | 7.156 | 3.641 | 3.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 61 | TRP | 0 | -0.009 | 0.008 | 8.288 | -2.002 | -2.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 62 | ASP | -1 | -0.808 | -0.908 | 11.050 | -21.907 | -21.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 63 | GLY | 0 | 0.009 | -0.010 | 13.371 | 1.610 | 1.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 64 | SER | 0 | -0.048 | -0.013 | 15.199 | 1.714 | 1.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 65 | THR | 0 | -0.034 | -0.032 | 14.628 | -1.611 | -1.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 66 | THR | 0 | -0.001 | 0.014 | 16.753 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 67 | ASN | 0 | 0.004 | -0.009 | 19.680 | 0.791 | 0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 68 | PRO | 0 | 0.024 | 0.023 | 17.989 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 69 | PRO | 0 | 0.036 | 0.015 | 17.995 | 1.143 | 1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 70 | LYS | 1 | 0.946 | 0.975 | 20.933 | 13.807 | 13.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 71 | THR | 0 | -0.029 | -0.027 | 23.749 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 72 | ARG | 1 | 0.808 | 0.897 | 16.595 | 18.426 | 18.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 73 | ALA | 0 | 0.028 | 0.013 | 23.266 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 74 | PHE | 0 | 0.064 | 0.038 | 18.091 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 75 | GLY | 0 | 0.113 | 0.065 | 15.744 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 76 | ARG | 1 | 0.784 | 0.896 | 16.445 | 14.482 | 14.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 77 | PHE | 0 | 0.058 | 0.043 | 10.556 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 78 | THR | 0 | -0.049 | -0.021 | 16.713 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 79 | HIS | 1 | 0.855 | 0.919 | 17.715 | 17.593 | 17.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 80 | ALA | 0 | 0.098 | 0.073 | 15.316 | -0.877 | -0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 81 | GLY | 0 | 0.010 | 0.015 | 14.109 | 1.308 | 1.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 82 | SER | 0 | 0.008 | 0.001 | 11.626 | -2.122 | -2.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 83 | TYR | 0 | -0.059 | -0.046 | 11.599 | 2.762 | 2.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 84 | THR | 0 | 0.003 | -0.009 | 10.999 | -2.012 | -2.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 85 | THR | 0 | 0.029 | 0.010 | 11.421 | 2.140 | 2.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 86 | THR | 0 | 0.037 | 0.038 | 11.655 | -1.356 | -1.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 87 | ILE | 0 | -0.023 | -0.021 | 9.324 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 88 | THR | 0 | -0.001 | -0.039 | 13.146 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 89 | ARG | 1 | 0.840 | 0.921 | 14.873 | 12.543 | 12.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 90 | PRO | 0 | 0.024 | 0.013 | 10.702 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 91 | THR | 0 | 0.013 | -0.029 | 12.845 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 92 | LEU | 0 | -0.073 | -0.016 | 14.579 | 0.381 | 0.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 93 | PHE | 0 | 0.002 | -0.001 | 14.050 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 94 | ARG | 1 | 0.837 | 0.911 | 9.209 | 21.977 | 21.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 95 | SER | 0 | 0.049 | 0.010 | 12.246 | -1.562 | -1.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 96 | TYR | 0 | 0.013 | -0.014 | 14.073 | -1.084 | -1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 97 | LEU | 0 | 0.002 | -0.011 | 9.601 | -0.991 | -0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 98 | ASN | 0 | 0.017 | 0.011 | 9.294 | -3.953 | -3.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 99 | GLU | -1 | -0.888 | -0.918 | 10.381 | -18.966 | -18.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 100 | GLN | 0 | -0.019 | -0.022 | 12.610 | -0.858 | -0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 101 | LEU | 0 | -0.007 | -0.006 | 5.606 | -1.530 | -1.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 102 | THR | 0 | -0.019 | -0.027 | 9.406 | -3.001 | -3.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 103 | LEU | 0 | -0.029 | -0.011 | 10.567 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 104 | LEU | 0 | -0.045 | -0.020 | 9.883 | 0.706 | 0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 106 | GLN | 0 | -0.038 | -0.018 | 8.446 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 107 | ASP | -1 | -0.799 | -0.886 | 11.323 | -19.054 | -19.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 108 | TYR | 0 | -0.059 | -0.047 | 11.837 | 2.264 | 2.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 109 | GLY | 0 | 0.031 | 0.036 | 8.977 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 110 | ALA | 0 | -0.038 | -0.017 | 7.696 | -2.379 | -2.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 116 | PRO | 0 | 0.092 | 0.043 | 7.382 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 117 | SER | 0 | -0.024 | -0.021 | 11.098 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 118 | GLN | 0 | -0.028 | -0.022 | 13.482 | 0.876 | 0.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 119 | HIS | 0 | 0.011 | 0.005 | 16.747 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 120 | GLU | -1 | -0.743 | -0.853 | 17.847 | -12.388 | -12.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 121 | ILE | 0 | -0.008 | -0.021 | 17.099 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 122 | PRO | 0 | -0.063 | -0.029 | 20.911 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 123 | TYR | 0 | -0.033 | -0.081 | 24.717 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 124 | PRO | 0 | 0.018 | 0.005 | 26.527 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 125 | TYR | 0 | -0.086 | -0.047 | 22.596 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 126 | VAL | 0 | -0.035 | -0.006 | 22.187 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 127 | ILE | 0 | -0.053 | -0.012 | 24.289 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 128 | ASP | -1 | -0.841 | -0.926 | 26.820 | -9.955 | -9.955 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 129 | GLY | 0 | 0.013 | -0.006 | 29.204 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 130 | SER | -1 | -0.750 | -0.822 | 31.302 | -8.510 | -8.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 131 | GLU | -1 | -0.870 | -0.928 | 32.532 | -8.593 | -8.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 132 | LEU | 0 | -0.030 | -0.014 | 36.260 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 133 | THR | 0 | -0.061 | -0.040 | 36.359 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 134 | LEU | 0 | -0.022 | 0.008 | 35.450 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 135 | ASP | -1 | -0.835 | -0.924 | 39.841 | -6.877 | -6.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 136 | ARG | 1 | 0.979 | 0.985 | 40.232 | 6.866 | 6.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 137 | SER | 0 | -0.047 | -0.022 | 40.871 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 138 | MET | 0 | 0.047 | 0.023 | 37.164 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 139 | SER | 0 | 0.038 | -0.003 | 36.211 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 140 | ALA | 0 | -0.078 | -0.017 | 36.239 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 141 | GLY | 0 | 0.000 | 0.009 | 36.641 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 142 | LEU | 0 | 0.007 | -0.007 | 31.346 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 143 | THR | 0 | -0.048 | -0.052 | 31.786 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 144 | ARG | 1 | 0.880 | 0.964 | 32.757 | 7.788 | 7.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 145 | TYR | 0 | -0.022 | -0.017 | 31.673 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 146 | PHE | 0 | 0.015 | 0.015 | 26.961 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 147 | PRO | 0 | -0.020 | -0.001 | 23.609 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 148 | THR | 0 | 0.035 | 0.025 | 26.224 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 149 | THR | -1 | -0.895 | -0.930 | 26.638 | -10.608 | -10.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 168 | PHE | 0 | 0.017 | -0.008 | 12.506 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 169 | SER | 0 | -0.062 | -0.022 | 16.125 | 1.301 | 1.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 170 | PRO | 0 | 0.064 | 0.024 | 15.746 | -1.217 | -1.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 171 | LEU | 0 | 0.003 | -0.001 | 9.692 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 172 | SER | 0 | -0.015 | -0.013 | 14.214 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 173 | HIS | 1 | 0.823 | 0.896 | 16.031 | 15.250 | 15.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 174 | PHE | 0 | -0.042 | -0.015 | 18.195 | 0.885 | 0.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 175 | ASP | -1 | -0.839 | -0.903 | 17.094 | -14.598 | -14.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 176 | ALA | 0 | 0.026 | -0.004 | 15.714 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 177 | ARG | 1 | 0.867 | 0.942 | 17.632 | 12.204 | 12.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 178 | ARG | 1 | 0.840 | 0.917 | 21.284 | 11.918 | 11.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 179 | VAL | 0 | 0.021 | 0.003 | 17.813 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 180 | ASP | -1 | -0.708 | -0.806 | 20.280 | -13.292 | -13.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 181 | PHE | 0 | -0.030 | -0.006 | 22.249 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 182 | SER | 0 | -0.006 | -0.029 | 24.341 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 183 | LEU | 0 | -0.010 | -0.003 | 20.266 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 184 | ALA | 0 | 0.018 | 0.009 | 24.878 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 185 | ARG | 1 | 0.922 | 0.959 | 27.513 | 9.701 | 9.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 186 | LEU | 0 | -0.023 | -0.003 | 25.864 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 187 | ARG | 1 | 0.961 | 0.988 | 28.563 | 9.722 | 9.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 188 | HIS | 0 | -0.004 | 0.004 | 30.344 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 189 | TYR | 0 | -0.025 | -0.027 | 32.476 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 190 | THR | 0 | -0.033 | -0.014 | 31.936 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 191 | GLY | 0 | 0.048 | 0.023 | 33.774 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 192 | THR | 0 | 0.027 | 0.014 | 30.048 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 193 | PRO | 0 | -0.027 | -0.016 | 27.428 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 194 | VAL | 0 | 0.019 | 0.001 | 23.105 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 195 | GLU | -1 | -0.824 | -0.917 | 21.948 | -11.981 | -11.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 196 | HIS | 0 | 0.031 | 0.027 | 23.917 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 197 | PHE | 0 | 0.029 | 0.013 | 25.521 | 0.304 | 0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 198 | GLN | 0 | 0.021 | 0.014 | 25.430 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 199 | PRO | 0 | 0.012 | 0.020 | 23.272 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 200 | PHE | 0 | 0.022 | 0.017 | 25.671 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 201 | VAL | 0 | 0.014 | 0.006 | 28.774 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 202 | LEU | 0 | -0.004 | 0.000 | 31.503 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 203 | PHE | 0 | 0.017 | -0.006 | 31.688 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 204 | THR | 0 | 0.056 | 0.019 | 36.909 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 205 | ASN | 0 | -0.043 | -0.012 | 40.603 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 206 | TYR | 0 | -0.039 | -0.055 | 43.337 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 207 | THR | 0 | 0.064 | 0.035 | 44.500 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 208 | ARG | 1 | 0.909 | 0.948 | 44.898 | 6.175 | 6.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 209 | TYR | 0 | -0.050 | -0.047 | 42.438 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 210 | VAL | 0 | 0.008 | 0.002 | 40.744 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 211 | ASP | -1 | -0.825 | -0.915 | 42.273 | -6.591 | -6.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 212 | GLU | -1 | -0.826 | -0.877 | 44.921 | -6.498 | -6.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 213 | PHE | 0 | 0.005 | -0.004 | 35.126 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 214 | VAL | 0 | 0.043 | 0.029 | 39.803 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 215 | ARG | 1 | 0.909 | 0.953 | 41.392 | 6.625 | 6.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 216 | TRP | 0 | -0.033 | -0.024 | 36.863 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 217 | GLY | 0 | 0.052 | 0.006 | 38.600 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 218 | CYS | 0 | -0.018 | -0.012 | 39.011 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 219 | SER | 0 | -0.044 | -0.026 | 41.194 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 220 | GLN | 0 | -0.020 | 0.005 | 37.723 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 221 | ILE | 0 | -0.017 | 0.004 | 35.924 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 222 | LEU | 0 | -0.027 | -0.014 | 38.249 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 223 | ASP | -1 | -0.928 | -0.947 | 40.158 | -7.331 | -7.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 224 | PRO | 0 | -0.031 | -0.030 | 38.705 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 225 | ASP | -1 | -0.944 | -0.954 | 37.617 | -7.802 | -7.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 226 | SER | 0 | -0.042 | -0.031 | 36.585 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 227 | PRO | 0 | -0.050 | -0.035 | 31.000 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 228 | TYR | 0 | -0.057 | -0.031 | 31.475 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 229 | ILE | 0 | 0.052 | 0.026 | 28.753 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 230 | ALA | 0 | -0.002 | 0.002 | 31.338 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 231 | LEU | 0 | -0.018 | -0.012 | 33.168 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 232 | SER | 0 | -0.040 | -0.019 | 31.034 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 233 | CYS | 0 | -0.004 | -0.003 | 33.491 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 234 | ALA | 0 | -0.019 | 0.007 | 35.884 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 235 | GLY | 0 | -0.067 | -0.047 | 36.290 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 236 | GLY | 0 | -0.052 | -0.037 | 34.860 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 237 | ASN | 0 | 0.017 | 0.021 | 35.604 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 238 | TRP | 0 | -0.013 | -0.019 | 28.864 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 239 | ILE | 0 | 0.029 | 0.030 | 35.360 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 240 | THR | 0 | 0.010 | -0.001 | 34.733 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 241 | ALA | 0 | 0.080 | 0.051 | 36.493 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 242 | GLU | -1 | -0.949 | -0.970 | 36.902 | -7.592 | -7.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 243 | THR | 0 | -0.075 | -0.060 | 39.235 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 244 | GLU | -1 | -0.932 | -0.969 | 41.116 | -6.561 | -6.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 245 | ALA | 0 | -0.021 | -0.008 | 44.467 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 246 | PRO | 0 | -0.004 | -0.010 | 42.179 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 247 | GLU | -1 | -0.919 | -0.967 | 43.702 | -6.440 | -6.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 248 | GLU | -1 | -0.976 | -0.976 | 42.856 | -6.657 | -6.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 249 | ALA | 0 | -0.018 | -0.005 | 40.811 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 250 | ILE | 0 | -0.061 | -0.038 | 40.895 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 251 | SER | 0 | 0.077 | 0.054 | 42.364 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 252 | ASP | -1 | -0.851 | -0.942 | 43.743 | -6.408 | -6.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 253 | LEU | 0 | -0.069 | -0.045 | 43.913 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 254 | ALA | 0 | 0.002 | 0.002 | 40.397 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 255 | TRP | 0 | 0.021 | -0.013 | 41.367 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 256 | LYS | 1 | 0.885 | 0.958 | 43.455 | 6.322 | 6.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 257 | LYS | 1 | 0.866 | 0.950 | 39.121 | 7.516 | 7.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 258 | HIS | 0 | -0.011 | 0.003 | 36.527 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 259 | GLN | 0 | 0.002 | 0.007 | 38.284 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 260 | MET | 0 | -0.097 | -0.037 | 35.446 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 261 | PRO | 0 | 0.037 | 0.032 | 36.024 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 262 | ALA | 0 | -0.023 | -0.013 | 33.325 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 263 | TRP | 0 | 0.015 | 0.000 | 35.217 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 264 | HIS | 0 | 0.008 | 0.024 | 30.347 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 265 | LEU | 0 | 0.008 | 0.021 | 32.489 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 266 | ILE | 0 | -0.021 | -0.013 | 27.496 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 267 | THR | 0 | 0.022 | -0.015 | 27.390 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 268 | ALA | 0 | 0.003 | 0.002 | 26.733 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 269 | ASP | -1 | -0.855 | -0.906 | 23.315 | -11.733 | -11.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 270 | GLY | 0 | -0.025 | -0.005 | 22.986 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 271 | GLN | 0 | -0.059 | -0.030 | 22.287 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 272 | GLY | 0 | 0.071 | 0.037 | 26.438 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 273 | ILE | 0 | -0.053 | -0.039 | 29.626 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 274 | THR | 0 | -0.009 | -0.018 | 29.778 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 275 | LEU | 0 | -0.024 | 0.002 | 31.919 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 276 | VAL | 0 | 0.016 | -0.006 | 32.757 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 277 | ASN | 0 | -0.019 | -0.009 | 35.850 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 278 | ILE | 0 | -0.016 | -0.025 | 36.263 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 279 | GLY | 0 | 0.002 | 0.013 | 38.858 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 280 | VAL | 0 | -0.008 | -0.017 | 42.392 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 281 | GLY | 0 | 0.015 | 0.022 | 43.672 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 282 | PRO | 0 | 0.047 | 0.019 | 40.946 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 283 | SER | 0 | 0.015 | -0.002 | 39.240 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 284 | ASN | 0 | -0.034 | -0.008 | 38.098 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 285 | ALA | 0 | 0.067 | 0.036 | 36.742 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 286 | LYS | 1 | 0.885 | 0.925 | 33.778 | 8.557 | 8.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 287 | THR | 0 | -0.020 | -0.017 | 33.376 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 288 | ILE | 0 | 0.021 | 0.001 | 32.014 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 289 | CYS | 0 | -0.030 | -0.003 | 30.565 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 290 | ASP | -1 | -0.808 | -0.898 | 28.889 | -9.935 | -9.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 291 | HIS | 0 | 0.008 | 0.031 | 27.020 | -0.685 | -0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 292 | LEU | 0 | 0.047 | 0.022 | 25.851 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 293 | ALA | 0 | 0.010 | 0.013 | 25.344 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 294 | VAL | 0 | -0.019 | -0.015 | 21.267 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 295 | LEU | 0 | -0.006 | -0.003 | 20.325 | -0.646 | -0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 296 | ARG | 1 | 0.696 | 0.852 | 18.327 | 13.314 | 13.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 297 | PRO | 0 | 0.042 | 0.025 | 21.582 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 298 | ASP | -1 | -0.866 | -0.932 | 23.259 | -13.365 | -13.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 299 | VAL | 0 | -0.044 | -0.035 | 25.607 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 300 | TRP | 0 | -0.012 | -0.006 | 27.853 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 301 | LEU | 0 | -0.010 | -0.008 | 31.843 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 302 | MET | 0 | -0.045 | -0.009 | 35.602 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 303 | ILE | 0 | 0.033 | 0.013 | 38.600 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 304 | GLY | 0 | 0.057 | 0.012 | 41.370 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 305 | HIS | 0 | -0.015 | -0.010 | 44.356 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 306 | CYS | 0 | -0.031 | -0.008 | 47.265 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 307 | GLY | 0 | 0.010 | 0.012 | 49.514 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 308 | GLY | 0 | 0.051 | 0.015 | 52.594 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 309 | LEU | 0 | -0.042 | -0.023 | 52.767 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 310 | ARG | 1 | 0.803 | 0.885 | 54.427 | 5.870 | 5.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 311 | GLU | -1 | -0.875 | -0.943 | 58.075 | -5.177 | -5.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 312 | SER | 0 | 0.002 | -0.011 | 59.638 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 313 | GLN | 0 | -0.068 | -0.007 | 52.709 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 314 | ALA | 0 | 0.101 | 0.051 | 57.165 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 315 | ILE | 0 | -0.043 | -0.035 | 55.858 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 316 | GLY | 0 | 0.032 | 0.011 | 53.162 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 317 | ASP | -1 | -0.828 | -0.893 | 52.707 | -5.832 | -5.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 318 | TYR | 0 | -0.062 | -0.064 | 47.425 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 319 | VAL | 0 | -0.037 | -0.028 | 46.885 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 320 | LEU | 0 | -0.004 | 0.018 | 41.511 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 321 | ALA | 0 | 0.024 | 0.005 | 41.918 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 322 | HIS | 0 | -0.041 | -0.016 | 41.987 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 323 | ALA | 0 | 0.013 | 0.013 | 42.119 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 324 | TYR | 0 | 0.020 | -0.019 | 38.997 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 325 | LEU | 0 | -0.038 | -0.019 | 43.479 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 326 | ARG | 1 | 0.846 | 0.914 | 39.667 | 7.822 | 7.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 327 | ASP | -1 | -0.774 | -0.844 | 44.019 | -6.400 | -6.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 328 | ASP | -1 | -0.793 | -0.891 | 40.542 | -7.542 | -7.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 329 | HIS | 1 | 0.854 | 0.918 | 43.431 | 6.679 | 6.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 330 | VAL | 0 | -0.044 | -0.021 | 38.522 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 331 | LEU | 0 | 0.017 | -0.004 | 34.747 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 332 | ASP | -1 | -0.846 | -0.927 | 37.679 | -7.515 | -7.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 333 | ALA | 0 | -0.021 | -0.016 | 38.525 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 334 | VAL | 0 | -0.062 | -0.032 | 33.402 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 335 | LEU | 0 | -0.023 | -0.014 | 34.034 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 336 | PRO | 0 | 0.046 | 0.042 | 36.507 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 337 | PRO | 0 | -0.023 | -0.020 | 40.240 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 338 | ASP | -1 | -0.932 | -0.955 | 42.572 | -7.482 | -7.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 339 | ILE | 0 | -0.016 | -0.002 | 36.261 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 340 | PRO | 0 | -0.037 | -0.010 | 38.624 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 341 | ILE | 0 | 0.023 | 0.006 | 35.981 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 342 | PRO | 0 | -0.041 | -0.008 | 35.071 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 343 | SER | 0 | 0.048 | 0.011 | 36.913 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 344 | ILE | 0 | 0.003 | 0.005 | 32.015 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 345 | ALA | 0 | -0.015 | -0.022 | 35.145 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 346 | GLU | -1 | -0.784 | -0.880 | 32.309 | -9.416 | -9.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 347 | VAL | 0 | 0.073 | 0.043 | 32.919 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 348 | GLN | 0 | -0.051 | -0.035 | 35.484 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 349 | ARG | 1 | 0.935 | 0.971 | 35.525 | 8.955 | 8.955 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 350 | ALA | 0 | 0.056 | 0.045 | 36.174 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 351 | LEU | 0 | 0.023 | -0.002 | 37.908 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 352 | TYR | 0 | -0.054 | -0.010 | 40.659 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 353 | ASP | -1 | -0.877 | -0.951 | 41.200 | -7.356 | -7.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 354 | ALA | 0 | 0.003 | 0.006 | 40.350 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 355 | THR | 0 | -0.036 | -0.036 | 42.433 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 356 | LYS | 1 | 0.858 | 0.935 | 45.749 | 6.909 | 6.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 357 | LEU | 0 | -0.051 | -0.015 | 42.360 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 358 | VAL | 0 | -0.020 | 0.002 | 43.943 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 359 | SER | 0 | -0.028 | -0.005 | 47.095 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 360 | GLY | 0 | -0.042 | -0.022 | 49.943 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 361 | ARG | 1 | 0.841 | 0.897 | 51.631 | 5.640 | 5.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 362 | PRO | 0 | 0.027 | -0.002 | 49.004 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 363 | GLY | 0 | 0.008 | 0.024 | 50.726 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 364 | GLU | -1 | -0.907 | -0.974 | 51.446 | -5.944 | -5.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 365 | GLU | -1 | -0.756 | -0.856 | 53.809 | -5.606 | -5.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 366 | VAL | 0 | 0.043 | 0.023 | 49.605 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 367 | LYS | 1 | 0.899 | 0.941 | 51.577 | 6.158 | 6.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 368 | GLN | 0 | -0.049 | -0.025 | 53.973 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 369 | ARG | 1 | 0.794 | 0.897 | 51.782 | 6.130 | 6.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 370 | LEU | 0 | -0.016 | 0.002 | 46.403 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 371 | ARG | 1 | 0.919 | 0.957 | 50.361 | 5.976 | 5.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 372 | THR | 0 | 0.033 | 0.007 | 45.685 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 373 | GLY | 0 | -0.020 | -0.018 | 47.098 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 374 | THR | 0 | -0.026 | 0.000 | 46.413 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 375 | VAL | 0 | 0.020 | 0.019 | 44.798 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 376 | VAL | 0 | 0.010 | -0.003 | 45.977 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 377 | THR | 0 | -0.009 | -0.005 | 42.474 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 378 | THR | 0 | -0.032 | -0.014 | 45.627 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 379 | ASP | -1 | -0.787 | -0.888 | 45.612 | -6.667 | -6.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 380 | ASP | -1 | -0.885 | -0.940 | 47.276 | -5.739 | -5.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 381 | ARG | 1 | 0.874 | 0.886 | 50.740 | 5.874 | 5.874 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 382 | ASN | 0 | -0.021 | -0.002 | 51.910 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 383 | TRP | 0 | 0.073 | 0.040 | 52.844 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 384 | GLU | -1 | -0.833 | -0.904 | 55.647 | -5.561 | -5.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 385 | LEU | 0 | -0.043 | -0.027 | 58.610 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 386 | ARG | 1 | 0.925 | 0.965 | 54.921 | 5.669 | 5.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 387 | TYR | 0 | 0.059 | 0.036 | 58.672 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 388 | SER | 0 | 0.012 | 0.003 | 59.706 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 389 | ALA | 0 | 0.000 | 0.001 | 58.066 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 390 | SER | 0 | -0.015 | -0.006 | 55.409 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 391 | ALA | 0 | 0.001 | -0.001 | 55.985 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 392 | LEU | 0 | 0.020 | 0.012 | 57.316 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 393 | ARG | 1 | 0.863 | 0.892 | 49.278 | 6.212 | 6.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 394 | PHE | 0 | 0.036 | 0.027 | 52.803 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 395 | ASN | 0 | 0.003 | 0.012 | 54.211 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 396 | LEU | 0 | -0.009 | -0.012 | 53.279 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 397 | SER | 0 | -0.008 | -0.021 | 49.554 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 398 | ARG | 1 | 0.864 | 0.928 | 50.564 | 5.793 | 5.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 399 | ALA | 0 | 0.019 | 0.035 | 50.912 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 400 | VAL | 0 | -0.013 | -0.002 | 50.223 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 401 | ALA | 0 | 0.032 | 0.009 | 49.037 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 402 | ILE | 0 | -0.035 | -0.002 | 49.164 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 403 | ASP | -1 | -0.711 | -0.821 | 43.899 | -7.058 | -7.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 404 | MET | 0 | -0.032 | -0.005 | 45.353 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 405 | GLU | -1 | -0.754 | -0.875 | 40.203 | -7.118 | -7.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 406 | SER | 0 | 0.009 | -0.040 | 39.792 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 407 | ALA | 0 | -0.020 | -0.019 | 39.011 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 408 | THR | 0 | -0.046 | -0.035 | 36.882 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 409 | ILE | 0 | -0.003 | -0.001 | 34.629 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 410 | ALA | 0 | 0.003 | 0.016 | 34.057 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 411 | ALA | 0 | 0.018 | 0.006 | 34.088 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 412 | GLN | 0 | -0.024 | -0.012 | 31.520 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 413 | GLY | 0 | 0.019 | 0.021 | 29.962 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 414 | TYR | 0 | 0.000 | -0.014 | 29.291 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 415 | ARG | 1 | 0.865 | 0.923 | 29.320 | 9.427 | 9.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 416 | PHE | 0 | -0.041 | -0.018 | 25.726 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 417 | ARG | 1 | 0.797 | 0.870 | 24.242 | 11.669 | 11.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 418 | VAL | 0 | 0.024 | 0.036 | 25.391 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 419 | PRO | 0 | -0.011 | -0.006 | 26.641 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 420 | TYR | 0 | 0.019 | -0.014 | 29.806 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 421 | GLY | 0 | 0.038 | 0.011 | 33.185 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 422 | THR | 0 | -0.059 | -0.026 | 36.770 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 423 | LEU | 0 | 0.048 | 0.031 | 40.063 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 424 | LEU | 0 | 0.006 | 0.013 | 42.885 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 425 | CYS | 0 | -0.004 | 0.001 | 45.519 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 426 | VAL | 0 | -0.032 | -0.011 | 48.835 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 427 | SER | 0 | 0.062 | 0.011 | 51.579 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 428 | ASP | 0 | -0.036 | -0.033 | 53.372 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 429 | LYS | 1 | 0.832 | 0.908 | 55.734 | 5.329 | 5.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 430 | PRO | 0 | 0.001 | -0.011 | 55.653 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 431 | LEU | 0 | -0.029 | -0.017 | 58.124 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 432 | HIS | 1 | 0.876 | 0.938 | 60.080 | 5.276 | 5.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 433 | GLY | 0 | 0.078 | 0.063 | 63.177 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 434 | GLU | -1 | -0.891 | -0.945 | 61.172 | -5.112 | -5.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 435 | ILE | 0 | 0.004 | 0.005 | 57.624 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 436 | LYS | 1 | 0.914 | 0.959 | 59.001 | 5.114 | 5.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 437 | LEU | 0 | 0.042 | 0.028 | 60.371 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 438 | PRO | 0 | 0.056 | 0.036 | 58.017 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 439 | GLY | 0 | 0.060 | 0.033 | 55.042 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 440 | GLN | 0 | -0.060 | -0.032 | 54.846 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 441 | ALA | 0 | 0.016 | -0.009 | 55.345 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 442 | ASN | 0 | -0.002 | 0.011 | 52.866 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 443 | ARG | 1 | 0.917 | 0.959 | 49.645 | 5.899 | 5.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 444 | PHE | 0 | -0.052 | -0.004 | 52.025 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 445 | TYR | 0 | -0.014 | 0.009 | 54.445 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 446 | GLU | 0 | 0.028 | -0.005 | 49.976 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 447 | GLY | 0 | -0.008 | 0.003 | 51.755 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 448 | ALA | 0 | -0.009 | -0.009 | 50.789 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 449 | ILE | 0 | 0.028 | 0.016 | 46.100 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 450 | SER | 0 | -0.015 | -0.010 | 46.552 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 451 | GLU | -1 | -0.744 | -0.829 | 46.091 | -6.353 | -6.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 452 | HIS | 0 | 0.001 | 0.014 | 44.237 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 453 | LEU | 0 | -0.003 | -0.009 | 40.196 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 454 | GLN | 0 | 0.018 | 0.014 | 41.367 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 455 | ILE | 0 | -0.043 | -0.008 | 41.880 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 456 | GLY | 0 | -0.006 | -0.012 | 39.511 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 457 | ILE | 0 | 0.027 | 0.009 | 37.206 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 458 | ARG | 1 | 0.962 | 0.994 | 36.933 | 7.339 | 7.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 459 | ALA | 0 | -0.006 | -0.014 | 37.451 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 460 | ILE | 0 | -0.004 | 0.004 | 31.882 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 461 | ASP | -1 | -0.843 | -0.918 | 32.803 | -8.976 | -8.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 462 | LEU | 0 | -0.066 | -0.031 | 33.739 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 463 | LEU | 0 | -0.041 | -0.037 | 31.339 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 464 | ARG | 1 | 0.823 | 0.909 | 28.233 | 9.538 | 9.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 465 | ALA | 0 | -0.021 | -0.005 | 28.964 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 466 | GLU | -1 | -0.955 | -0.976 | 30.665 | -9.804 | -9.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 467 | GLY | 0 | 0.041 | 0.028 | 26.800 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 468 | ASP | -1 | -0.895 | -0.972 | 22.624 | -13.940 | -13.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 469 | ARG | 1 | 0.800 | 0.907 | 25.549 | 11.562 | 11.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 470 | LEU | 0 | 0.007 | 0.019 | 27.292 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 471 | HIS | 0 | 0.007 | 0.018 | 24.224 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 472 | SER | 0 | -0.004 | -0.001 | 26.731 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 473 | ARG | 1 | 0.880 | 0.912 | 25.988 | 11.184 | 11.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 474 | LYS | 1 | 0.775 | 0.883 | 28.100 | 9.611 | 9.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 475 | LEU | 0 | 0.042 | 0.040 | 27.842 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 476 | ARG | 1 | 0.864 | 0.948 | 20.905 | 14.013 | 14.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 477 | THR | 0 | 0.006 | 0.007 | 25.478 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 478 | PHE | 0 | 0.004 | -0.013 | 25.322 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 479 | ASN | 0 | -0.051 | -0.042 | 23.049 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 480 | GLU | -1 | -0.762 | -0.833 | 21.513 | -13.543 | -13.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 481 | PRO | 0 | -0.014 | 0.001 | 17.539 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 482 | PRO | 0 | -0.035 | -0.002 | 14.065 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 483 | PHE | 0 | -0.008 | -0.013 | 9.587 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 484 | ARG | 0 | 0.083 | 0.065 | 15.837 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |