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: 5RM1Z
Calculation Name: 2DGA-A-Xray547
Preferred Name:
Target Type:
Ligand Name: glycerol
Ligand 3-letter code: GOL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2DGA
Chain ID: A
UniProt ID: Q1XH05
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 | 490 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -10687653.389448 |
|---|---|
| FMO2-HF: Nuclear repulsion | 10488428.851888 |
| FMO2-HF: Total energy | -199224.537559 |
| FMO2-MP2: Total energy | -199801.281686 |
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:12:GLY)
Summations of interaction energy for
fragment #1(A:12:GLY)
| 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. |
| -173.808 | -180.817 | 9.17 | 2.069 | -4.232 | -0.072 |
Interaction energy analysis for fragmet #1(A:12:GLY)
| 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 | 14 | VAL | 0 | -0.046 | -0.020 | 1.947 | -24.515 | -31.643 | 9.169 | 2.090 | -4.132 | -0.072 |
| 4 | A | 15 | PHE | 0 | 0.060 | 0.020 | 3.748 | 7.726 | 7.845 | 0.001 | -0.021 | -0.100 | 0.000 |
| 5 | A | 16 | THR | 0 | -0.015 | -0.011 | 5.760 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 17 | LYS | 1 | 0.947 | 0.993 | 8.443 | 29.499 | 29.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 18 | LEU | 0 | -0.001 | -0.001 | 11.218 | 0.609 | 0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 19 | LYS | 1 | 0.909 | 0.958 | 14.803 | 18.588 | 18.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 20 | PRO | 0 | 0.035 | 0.005 | 17.152 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 21 | TRP | 0 | 0.007 | -0.011 | 19.693 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 22 | GLN | 0 | 0.009 | 0.002 | 17.828 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 23 | ILE | 0 | -0.022 | 0.008 | 18.084 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 24 | PRO | 0 | 0.022 | 0.019 | 20.703 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 25 | LYS | 1 | 0.857 | 0.918 | 23.739 | 10.560 | 10.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 26 | ARG | 1 | 0.861 | 0.921 | 27.050 | 9.858 | 9.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 27 | ASP | -1 | -0.846 | -0.925 | 29.691 | -9.763 | -9.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 28 | TRP | 0 | -0.076 | -0.034 | 23.030 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 29 | PHE | 0 | 0.039 | 0.015 | 26.368 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 30 | ASP | -1 | -0.803 | -0.886 | 32.203 | -8.737 | -8.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 31 | LYS | 1 | 0.920 | 0.951 | 35.229 | 7.795 | 7.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 32 | ASP | -1 | -0.922 | -0.959 | 37.667 | -7.932 | -7.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 33 | PHE | 0 | -0.021 | 0.008 | 28.964 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 34 | LEU | 0 | -0.037 | -0.017 | 33.318 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 35 | PHE | 0 | 0.033 | 0.006 | 26.038 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 36 | GLY | 0 | 0.060 | 0.005 | 28.623 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 37 | ALA | 0 | -0.052 | -0.013 | 26.887 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 38 | SER | 0 | 0.005 | -0.015 | 27.179 | 0.605 | 0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 39 | THR | 0 | -0.047 | -0.015 | 27.556 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 40 | SER | 0 | 0.014 | -0.018 | 29.839 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 41 | ALA | 0 | 0.037 | 0.020 | 32.396 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 42 | TYR | 0 | 0.001 | -0.013 | 32.503 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 43 | GLN | 0 | 0.046 | 0.032 | 26.924 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 44 | ILE | 0 | 0.015 | -0.012 | 29.357 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 45 | GLU | -1 | -0.775 | -0.840 | 31.731 | -8.429 | -8.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 46 | GLY | 0 | 0.023 | 0.035 | 35.223 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 47 | ALA | 0 | 0.016 | 0.001 | 36.364 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 48 | TRP | 0 | 0.028 | 0.021 | 38.542 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 49 | ASN | 0 | 0.014 | 0.014 | 40.390 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 50 | GLU | -1 | -0.819 | -0.893 | 42.508 | -7.472 | -7.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 51 | ASP | -1 | -0.858 | -0.907 | 45.051 | -7.009 | -7.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 52 | GLY | 0 | -0.005 | -0.003 | 47.972 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 53 | LYS | 1 | 0.752 | 0.885 | 40.006 | 8.042 | 8.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 54 | GLY | 0 | 0.022 | 0.025 | 45.952 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 55 | PRO | 0 | -0.014 | -0.002 | 42.775 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 56 | SER | 0 | 0.030 | 0.004 | 38.085 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 57 | THR | 0 | 0.043 | 0.005 | 37.992 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 58 | TRP | 0 | -0.005 | 0.000 | 30.423 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 59 | ASP | -1 | -0.765 | -0.870 | 36.105 | -8.541 | -8.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 60 | HIS | 0 | -0.020 | -0.015 | 38.351 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 61 | PHE | 0 | 0.039 | 0.017 | 31.889 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 62 | CYS | 0 | -0.030 | 0.003 | 33.486 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 63 | HIS | 1 | 0.760 | 0.891 | 35.342 | 8.473 | 8.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 64 | THR | 0 | -0.020 | -0.010 | 38.750 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 65 | TYR | 0 | -0.014 | 0.012 | 35.563 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 66 | PRO | 0 | 0.027 | 0.025 | 33.593 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 67 | GLU | -1 | -0.877 | -0.965 | 31.317 | -9.617 | -9.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 68 | ARG | 1 | 0.790 | 0.882 | 30.137 | 9.551 | 9.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 69 | ILE | 0 | -0.040 | -0.020 | 27.467 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 70 | SER | 0 | -0.026 | -0.027 | 23.228 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 71 | ASP | -1 | -0.806 | -0.876 | 23.946 | -12.873 | -12.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 72 | MET | 0 | -0.054 | -0.013 | 25.761 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 73 | THR | 0 | -0.100 | -0.062 | 27.526 | 0.440 | 0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 74 | ASN | 0 | 0.017 | -0.016 | 30.115 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 75 | GLY | 0 | 0.069 | 0.043 | 31.650 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 76 | ASP | -1 | -0.837 | -0.921 | 33.339 | -8.606 | -8.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 77 | VAL | 0 | -0.049 | -0.040 | 32.539 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 78 | ALA | 0 | 0.062 | 0.031 | 31.000 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 79 | ALA | 0 | -0.013 | 0.002 | 29.258 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 80 | ASN | 0 | 0.009 | -0.003 | 31.018 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 81 | SER | 0 | 0.046 | -0.004 | 33.075 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 82 | TYR | 0 | -0.115 | -0.084 | 35.333 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 83 | HIS | 1 | 0.765 | 0.852 | 38.218 | 8.111 | 8.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 84 | LEU | 0 | -0.025 | -0.006 | 33.825 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 85 | TYR | 0 | 0.003 | 0.004 | 35.355 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 86 | GLU | -1 | -0.781 | -0.855 | 36.104 | -8.130 | -8.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 87 | GLU | -1 | -0.937 | -0.977 | 33.002 | -9.280 | -9.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 88 | ASP | -1 | -0.774 | -0.846 | 31.454 | -10.582 | -10.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 89 | VAL | 0 | 0.026 | 0.007 | 32.476 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 90 | LYS | 1 | 0.834 | 0.918 | 32.419 | 9.740 | 9.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 91 | ALA | 0 | -0.005 | -0.006 | 28.662 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 92 | LEU | 0 | -0.009 | -0.013 | 29.517 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 93 | LYS | 1 | 0.901 | 0.954 | 31.347 | 8.431 | 8.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 94 | ASP | -1 | -0.836 | -0.912 | 29.853 | -10.173 | -10.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 95 | MET | 0 | -0.063 | 0.008 | 25.728 | -0.546 | -0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 96 | GLY | 0 | 0.006 | -0.002 | 28.722 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 97 | MET | 0 | -0.078 | -0.016 | 25.950 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 98 | LYS | 1 | 0.868 | 0.933 | 31.429 | 9.179 | 9.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 99 | VAL | 0 | -0.012 | 0.015 | 32.761 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 100 | TYR | 0 | -0.027 | -0.026 | 31.076 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 101 | ARG | 1 | 0.785 | 0.881 | 29.995 | 10.641 | 10.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 102 | PHE | 0 | 0.020 | 0.014 | 32.005 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 103 | SER | 0 | 0.044 | 0.016 | 34.327 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 104 | ILE | 0 | 0.000 | 0.011 | 36.464 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 105 | SER | 0 | -0.031 | -0.033 | 39.159 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 106 | TRP | 0 | 0.010 | -0.021 | 40.393 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 107 | SER | 0 | -0.006 | -0.001 | 41.473 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 108 | ARG | 1 | 0.828 | 0.892 | 39.230 | 8.202 | 8.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 109 | ILE | 0 | 0.015 | 0.006 | 44.372 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 110 | LEU | 0 | -0.029 | -0.015 | 46.817 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 111 | PRO | 0 | -0.001 | 0.011 | 47.475 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 112 | ASP | -1 | -0.910 | -0.954 | 48.024 | -6.386 | -6.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 113 | GLY | 0 | -0.002 | -0.008 | 47.706 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 114 | THR | 0 | -0.008 | -0.006 | 48.564 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 115 | GLY | 0 | 0.000 | 0.000 | 52.001 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 116 | LYS | 1 | 0.897 | 0.950 | 54.756 | 5.823 | 5.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 117 | VAL | 0 | 0.042 | 0.023 | 51.568 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 118 | ASN | 0 | -0.059 | -0.042 | 47.781 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 119 | GLN | 0 | 0.004 | -0.009 | 49.697 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 120 | ALA | 0 | 0.049 | 0.039 | 48.089 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 121 | GLY | 0 | 0.043 | 0.017 | 45.264 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 122 | ILE | 0 | -0.036 | -0.014 | 45.259 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 123 | ASP | -1 | -0.903 | -0.967 | 46.886 | -6.536 | -6.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 124 | TYR | 0 | -0.120 | -0.046 | 37.853 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 125 | TYR | 0 | 0.023 | -0.036 | 39.076 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 126 | ASN | 0 | 0.035 | 0.022 | 43.057 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 127 | LYS | 1 | 0.919 | 0.973 | 43.860 | 7.033 | 7.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 128 | LEU | 0 | 0.020 | 0.022 | 36.960 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 129 | ILE | 0 | -0.019 | -0.017 | 40.677 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 130 | ASN | 0 | -0.009 | -0.002 | 42.333 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 131 | SER | 0 | 0.053 | 0.001 | 40.588 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 132 | LEU | 0 | -0.017 | -0.010 | 36.083 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 133 | ILE | 0 | 0.010 | 0.012 | 39.618 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 134 | ASP | -1 | -0.933 | -0.964 | 42.536 | -7.107 | -7.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 135 | ASN | 0 | -0.097 | -0.060 | 38.101 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 136 | ASP | -1 | -0.935 | -0.964 | 38.554 | -8.366 | -8.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 137 | ILE | 0 | -0.035 | -0.009 | 34.870 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 138 | VAL | 0 | 0.014 | -0.003 | 37.206 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 139 | PRO | 0 | -0.001 | 0.001 | 36.831 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 140 | TYR | 0 | -0.015 | -0.018 | 35.284 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 141 | VAL | 0 | 0.010 | 0.011 | 36.183 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 142 | THR | 0 | -0.022 | -0.006 | 34.838 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 143 | ILE | 0 | -0.043 | -0.023 | 37.365 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 144 | TRP | 0 | 0.004 | 0.001 | 36.266 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 145 | HIS | 0 | 0.020 | -0.013 | 29.826 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 146 | TRP | 0 | -0.014 | -0.020 | 28.142 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 147 | ASP | -1 | -0.847 | -0.891 | 35.719 | -8.602 | -8.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 148 | THR | 0 | 0.021 | 0.013 | 37.945 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 149 | PRO | 0 | 0.026 | 0.021 | 41.204 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 150 | GLN | 0 | -0.014 | -0.028 | 42.406 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 151 | ALA | 0 | 0.029 | 0.018 | 44.370 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 152 | LEU | 0 | -0.042 | -0.023 | 46.232 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 153 | GLU | -1 | -0.881 | -0.949 | 42.364 | -7.588 | -7.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 154 | ASP | -1 | -0.851 | -0.916 | 45.820 | -6.914 | -6.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 155 | LYS | 1 | 0.887 | 0.957 | 48.515 | 6.181 | 6.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 156 | TYR | 0 | -0.115 | -0.101 | 47.940 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 157 | GLY | 0 | 0.045 | 0.033 | 46.098 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 158 | GLY | 0 | 0.026 | 0.006 | 44.532 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 159 | PHE | 0 | 0.014 | -0.010 | 41.631 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 160 | LEU | 0 | 0.017 | 0.021 | 42.028 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 161 | ASN | 0 | -0.040 | -0.014 | 45.338 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 162 | ARG | 1 | 0.918 | 0.940 | 48.356 | 6.335 | 6.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 163 | GLN | 0 | -0.065 | -0.031 | 50.651 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 164 | ILE | 0 | -0.003 | 0.014 | 44.844 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 165 | VAL | 0 | -0.016 | -0.010 | 47.712 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 166 | ASP | -1 | -0.892 | -0.933 | 48.964 | -6.049 | -6.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 167 | ASP | -1 | -0.771 | -0.863 | 49.399 | -6.355 | -6.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 168 | TYR | 0 | -0.020 | -0.027 | 41.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 169 | LYS | 1 | 0.847 | 0.940 | 47.253 | 6.031 | 6.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 170 | GLN | 0 | -0.042 | -0.040 | 49.633 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 171 | PHE | 0 | 0.024 | 0.014 | 42.613 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 172 | ALA | 0 | 0.026 | 0.017 | 46.111 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 173 | GLU | -1 | -0.782 | -0.865 | 47.183 | -5.931 | -5.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 174 | VAL | 0 | -0.046 | -0.020 | 49.162 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 175 | CYS | 0 | -0.020 | -0.002 | 45.098 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 176 | PHE | 0 | -0.011 | -0.017 | 45.287 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 177 | LYS | 1 | 0.815 | 0.892 | 48.898 | 6.035 | 6.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 178 | ASN | 0 | -0.072 | -0.030 | 49.003 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 179 | PHE | 0 | 0.017 | 0.013 | 45.282 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 180 | GLY | 0 | 0.026 | 0.028 | 46.742 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 181 | ASP | -1 | -0.894 | -0.937 | 48.255 | -6.532 | -6.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 182 | ARG | 1 | 0.776 | 0.856 | 45.350 | 6.820 | 6.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 183 | VAL | 0 | -0.031 | -0.011 | 41.486 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 184 | LYS | 1 | 0.871 | 0.938 | 43.163 | 6.787 | 6.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 185 | ASN | 0 | -0.023 | -0.009 | 39.240 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 186 | TRP | 0 | 0.029 | 0.010 | 40.049 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 187 | PHE | 0 | 0.003 | -0.007 | 34.723 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 188 | THR | 0 | 0.002 | -0.016 | 38.333 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 189 | PHE | 0 | 0.064 | 0.024 | 37.459 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 190 | ASN | 0 | 0.088 | 0.046 | 30.090 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 191 | GLU | -1 | -0.835 | -0.888 | 27.209 | -11.871 | -11.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 192 | PRO | 0 | 0.032 | 0.026 | 31.797 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 193 | HIS | 1 | 0.907 | 0.953 | 28.243 | 10.953 | 10.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 194 | THR | 0 | -0.019 | -0.024 | 27.756 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 195 | TYR | 0 | 0.030 | 0.015 | 30.094 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 196 | CYS | 0 | -0.076 | -0.031 | 33.210 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 197 | CYS | 0 | -0.009 | 0.015 | 30.376 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 198 | PHE | 0 | 0.015 | 0.002 | 25.126 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 199 | SER | 0 | -0.056 | -0.040 | 31.161 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 200 | TYR | 0 | -0.025 | -0.026 | 34.635 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 201 | GLY | 0 | 0.052 | 0.037 | 34.078 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 202 | GLU | -1 | -0.894 | -0.956 | 27.809 | -11.387 | -11.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 203 | GLY | 0 | -0.004 | 0.019 | 32.094 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 204 | ILE | 0 | 0.030 | 0.012 | 26.719 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 205 | HIS | 1 | 0.805 | 0.894 | 27.074 | 11.009 | 11.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 206 | ALA | 0 | 0.054 | 0.050 | 32.154 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 207 | PRO | 0 | -0.029 | -0.016 | 35.683 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 208 | GLY | 0 | 0.026 | 0.013 | 35.211 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 209 | ARG | 1 | 0.755 | 0.861 | 36.271 | 7.607 | 7.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 210 | CYS | 0 | -0.037 | 0.028 | 32.348 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 211 | SER | 0 | 0.043 | 0.011 | 37.454 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 212 | PRO | 0 | -0.002 | 0.001 | 38.678 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 213 | GLY | 0 | -0.048 | -0.019 | 39.115 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 214 | MET | 0 | -0.025 | -0.001 | 33.140 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 215 | ASP | -1 | -0.873 | -0.919 | 31.103 | -9.877 | -9.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 217 | ALA | 0 | -0.026 | -0.013 | 34.387 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 218 | VAL | 0 | 0.000 | 0.002 | 36.489 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 219 | PRO | 0 | 0.007 | 0.001 | 37.899 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 220 | GLU | -1 | -0.935 | -0.988 | 39.667 | -7.027 | -7.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 221 | GLY | 0 | 0.031 | 0.013 | 41.441 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 222 | ASP | -1 | -0.815 | -0.906 | 41.390 | -7.472 | -7.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 223 | SER | 0 | 0.030 | -0.009 | 35.926 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 224 | LEU | 0 | -0.040 | -0.008 | 37.231 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 225 | ARG | 1 | 0.867 | 0.893 | 39.744 | 7.261 | 7.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 226 | GLU | -1 | -0.793 | -0.859 | 40.510 | -7.599 | -7.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 227 | PRO | 0 | 0.014 | 0.009 | 36.453 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 228 | TYR | 0 | -0.024 | -0.031 | 37.413 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 229 | THR | 0 | -0.052 | -0.026 | 40.880 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 230 | ALA | 0 | -0.007 | 0.008 | 39.566 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 231 | GLY | 0 | 0.054 | 0.005 | 39.657 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 232 | HIS | 0 | 0.019 | 0.029 | 40.289 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 233 | HIS | 0 | -0.035 | -0.036 | 43.966 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 234 | ILE | 0 | -0.007 | 0.008 | 38.144 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 235 | LEU | 0 | -0.013 | 0.005 | 40.511 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 236 | LEU | 0 | -0.003 | -0.004 | 43.427 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 237 | ALA | 0 | -0.001 | 0.006 | 44.439 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 238 | HIS | 1 | 0.826 | 0.896 | 42.041 | 7.661 | 7.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 239 | ALA | 0 | 0.034 | 0.015 | 44.451 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 240 | GLU | -1 | -0.817 | -0.923 | 47.499 | -6.049 | -6.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 241 | ALA | 0 | -0.009 | 0.000 | 46.103 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 242 | VAL | 0 | 0.003 | 0.001 | 44.841 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 243 | GLN | 0 | -0.027 | -0.005 | 47.740 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 244 | LEU | 0 | -0.035 | -0.021 | 51.096 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 245 | PHE | 0 | -0.006 | -0.007 | 46.138 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 246 | LYS | 1 | 0.880 | 0.921 | 47.719 | 6.815 | 6.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 247 | ALA | 0 | -0.020 | 0.006 | 51.462 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 248 | ARG | 1 | 0.891 | 0.936 | 53.875 | 5.764 | 5.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 249 | TYR | 0 | -0.073 | -0.068 | 50.743 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 250 | ASN | 0 | 0.050 | 0.042 | 49.045 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 251 | MET | 0 | -0.049 | -0.019 | 51.514 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 252 | HIS | 0 | -0.011 | -0.001 | 52.231 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 253 | GLY | 0 | -0.029 | -0.004 | 51.407 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 254 | ASP | -1 | -0.852 | -0.913 | 48.394 | -6.698 | -6.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 255 | SER | 0 | -0.060 | -0.033 | 45.878 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 256 | LYS | 1 | 0.899 | 0.951 | 42.221 | 7.643 | 7.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 257 | ILE | 0 | -0.025 | -0.014 | 42.283 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 258 | GLY | 0 | 0.085 | 0.033 | 39.454 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 259 | MET | 0 | -0.094 | -0.025 | 36.791 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 260 | ALA | 0 | 0.025 | 0.028 | 31.807 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 261 | PHE | 0 | 0.015 | -0.014 | 31.994 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 262 | ASP | -1 | -0.767 | -0.859 | 27.650 | -11.060 | -11.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 263 | VAL | 0 | -0.028 | -0.024 | 26.361 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 264 | MET | 0 | -0.009 | 0.004 | 21.983 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 265 | GLY | 0 | 0.026 | 0.014 | 23.232 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 266 | TYR | 0 | -0.033 | -0.041 | 23.409 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 267 | GLU | -1 | -0.810 | -0.873 | 21.473 | -13.193 | -13.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 268 | PRO | 0 | 0.012 | 0.010 | 24.506 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 269 | TYR | 0 | -0.020 | -0.009 | 21.196 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 270 | GLN | 0 | -0.054 | -0.025 | 23.531 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 271 | ASP | -1 | -0.925 | -0.954 | 26.259 | -10.198 | -10.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 272 | SER | 0 | 0.018 | -0.011 | 28.686 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 273 | PHE | 0 | 0.039 | 0.023 | 31.573 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 274 | LEU | 0 | -0.026 | -0.005 | 33.291 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 275 | ASP | -1 | -0.752 | -0.876 | 27.755 | -11.039 | -11.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 276 | ASP | -1 | -0.886 | -0.948 | 29.933 | -10.322 | -10.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 277 | GLN | 0 | -0.057 | -0.044 | 31.567 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 278 | ALA | 0 | 0.002 | 0.012 | 29.987 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 279 | ARG | 1 | 0.906 | 0.953 | 27.351 | 10.751 | 10.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 280 | GLU | -1 | -0.875 | -0.928 | 29.699 | -9.745 | -9.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 281 | ARG | 1 | 0.812 | 0.895 | 33.013 | 9.285 | 9.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 282 | SER | 0 | -0.009 | -0.002 | 28.322 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 283 | ILE | 0 | 0.000 | 0.004 | 29.166 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 284 | ASP | -1 | -0.837 | -0.904 | 31.122 | -8.635 | -8.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 285 | TYR | 0 | 0.028 | -0.011 | 31.710 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 286 | ASN | 0 | -0.051 | -0.025 | 27.387 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 287 | MET | 0 | -0.002 | 0.014 | 30.867 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 288 | GLY | 0 | 0.027 | 0.014 | 32.761 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 289 | TRP | 0 | 0.002 | -0.020 | 34.016 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 290 | PHE | 0 | -0.019 | -0.020 | 35.116 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 291 | LEU | 0 | 0.031 | 0.012 | 34.943 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 292 | GLU | -1 | -0.789 | -0.881 | 37.760 | -7.787 | -7.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 293 | PRO | 0 | -0.026 | -0.011 | 40.099 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 294 | VAL | 0 | 0.016 | 0.004 | 39.775 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 295 | VAL | 0 | -0.028 | 0.010 | 40.032 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 296 | ARG | 1 | 0.776 | 0.852 | 43.103 | 7.443 | 7.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 297 | GLY | 0 | 0.019 | 0.019 | 45.386 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 298 | ASP | -1 | -0.840 | -0.925 | 45.285 | -6.921 | -6.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 299 | TYR | 0 | -0.005 | -0.016 | 40.728 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 300 | PRO | 0 | 0.009 | 0.029 | 37.596 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 301 | PHE | 0 | -0.001 | -0.005 | 40.674 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 302 | SER | 0 | -0.027 | -0.040 | 37.810 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 303 | MET | 0 | 0.042 | 0.042 | 37.085 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 304 | ARG | 1 | 0.802 | 0.868 | 39.791 | 7.117 | 7.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 305 | SER | 0 | -0.124 | -0.066 | 41.696 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 306 | LEU | 0 | -0.005 | 0.007 | 37.520 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 307 | ILE | 0 | -0.030 | -0.006 | 38.228 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 308 | GLY | 0 | -0.001 | 0.007 | 42.024 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 309 | ASP | -1 | -0.938 | -0.985 | 45.761 | -6.514 | -6.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 310 | ARG | 1 | 0.711 | 0.843 | 39.673 | 7.850 | 7.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 311 | LEU | 0 | 0.012 | 0.019 | 41.119 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 312 | PRO | 0 | 0.033 | 0.018 | 44.123 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 313 | MET | 0 | -0.010 | 0.001 | 46.941 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 314 | PHE | 0 | 0.003 | 0.012 | 44.461 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 315 | THR | 0 | -0.001 | -0.012 | 50.230 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 316 | LYS | 1 | 0.954 | 0.957 | 52.946 | 5.814 | 5.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 317 | GLU | -1 | -0.832 | -0.917 | 54.189 | -5.836 | -5.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 318 | GLU | -1 | -0.828 | -0.892 | 50.279 | -6.411 | -6.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 319 | GLN | 0 | -0.006 | -0.007 | 49.256 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 320 | GLU | -1 | -0.969 | -0.977 | 49.633 | -6.182 | -6.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 321 | LYS | 1 | 0.819 | 0.905 | 50.769 | 6.040 | 6.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 322 | LEU | 0 | -0.035 | 0.002 | 44.606 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 323 | ALA | 0 | 0.057 | 0.045 | 45.849 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 324 | SER | 0 | -0.038 | -0.012 | 45.156 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 325 | SER | 0 | -0.079 | -0.031 | 44.838 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 326 | CYS | 0 | -0.075 | -0.038 | 39.621 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 327 | ASP | -1 | -0.783 | -0.884 | 42.579 | -7.085 | -7.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 328 | ILE | 0 | -0.076 | -0.036 | 37.828 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 329 | MET | 0 | 0.016 | 0.009 | 35.357 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 330 | GLY | 0 | 0.026 | 0.012 | 32.814 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 331 | LEU | 0 | -0.020 | -0.013 | 28.491 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 332 | ASN | 0 | -0.030 | -0.013 | 26.729 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 333 | TYR | 0 | 0.022 | 0.014 | 20.017 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 334 | TYR | 0 | 0.016 | -0.008 | 19.828 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 335 | THR | 0 | -0.039 | -0.025 | 16.985 | -1.127 | -1.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 336 | SER | 0 | 0.038 | 0.006 | 18.724 | 1.199 | 1.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 337 | ARG | 1 | 0.813 | 0.895 | 17.893 | 15.677 | 15.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 338 | PHE | 0 | 0.042 | 0.027 | 17.334 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 339 | SER | 0 | -0.046 | -0.024 | 22.205 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 340 | LYS | 1 | 0.956 | 0.984 | 25.394 | 11.215 | 11.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 341 | HIS | 0 | -0.010 | -0.029 | 27.413 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 342 | VAL | 0 | -0.039 | -0.015 | 30.624 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 343 | ASP | -1 | -0.864 | -0.918 | 32.991 | -8.486 | -8.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 344 | MET | 0 | -0.033 | -0.017 | 36.671 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 345 | SER | 0 | -0.052 | -0.058 | 39.479 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 346 | PRO | 0 | -0.012 | -0.017 | 40.564 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 347 | ASP | -1 | -0.906 | -0.915 | 38.085 | -7.832 | -7.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 348 | PHE | 0 | -0.019 | -0.001 | 32.679 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 349 | THR | 0 | -0.048 | -0.039 | 37.021 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 350 | PRO | 0 | -0.035 | -0.010 | 36.252 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 351 | THR | 0 | -0.085 | -0.041 | 34.425 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 352 | LEU | 0 | 0.034 | 0.007 | 30.352 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 353 | ASN | 0 | -0.017 | -0.045 | 33.043 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 354 | THR | 0 | 0.018 | -0.006 | 29.401 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 355 | ASP | -1 | -0.743 | -0.847 | 32.050 | -9.773 | -9.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 356 | ASP | -1 | -0.767 | -0.838 | 33.492 | -8.198 | -8.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 357 | ALA | 0 | -0.006 | -0.001 | 31.899 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 358 | TYR | 0 | -0.005 | -0.015 | 33.913 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 359 | ALA | 0 | -0.004 | 0.008 | 29.638 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 360 | SER | 0 | -0.056 | -0.029 | 25.911 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 361 | SER | 0 | -0.004 | -0.014 | 23.630 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 362 | GLU | -1 | -0.847 | -0.890 | 20.634 | -13.599 | -13.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 363 | THR | 0 | -0.024 | -0.028 | 15.435 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 364 | THR | 0 | -0.021 | -0.005 | 14.897 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 365 | GLY | 0 | 0.066 | 0.033 | 17.209 | 0.865 | 0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 366 | SER | 0 | -0.054 | -0.050 | 19.607 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 367 | ASP | -1 | -0.890 | -0.932 | 17.891 | -16.623 | -16.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 368 | GLY | 0 | -0.030 | -0.011 | 17.500 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 369 | ASN | 0 | -0.118 | -0.072 | 13.830 | -2.235 | -2.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 370 | ASP | -1 | -0.888 | -0.956 | 10.941 | -23.427 | -23.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 371 | ILE | 0 | -0.028 | -0.007 | 13.473 | -0.715 | -0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 372 | GLY | 0 | -0.013 | -0.008 | 12.488 | 0.546 | 0.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 373 | PRO | 0 | -0.070 | -0.037 | 7.699 | -0.801 | -0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 374 | ILE | 0 | 0.045 | 0.036 | 8.492 | 1.605 | 1.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 375 | THR | 0 | -0.108 | -0.076 | 8.407 | -4.009 | -4.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 376 | GLY | 0 | 0.038 | 0.015 | 10.315 | -1.455 | -1.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 377 | THR | 0 | -0.006 | 0.012 | 11.450 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 378 | TYR | 0 | 0.030 | 0.004 | 13.562 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 379 | TRP | 0 | 0.070 | 0.041 | 14.621 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 380 | ILE | 0 | -0.017 | 0.013 | 15.007 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 381 | TYR | 0 | 0.038 | 0.041 | 12.331 | -1.946 | -1.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 382 | MET | 0 | -0.044 | -0.015 | 10.668 | 2.322 | 2.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 383 | TYR | 0 | -0.030 | -0.053 | 13.996 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 384 | PRO | 0 | 0.016 | 0.002 | 16.134 | 0.833 | 0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 385 | LYS | 1 | 0.949 | 0.977 | 18.297 | 17.177 | 17.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 386 | GLY | 0 | 0.102 | 0.064 | 21.314 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 387 | LEU | 0 | -0.033 | -0.005 | 22.498 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 388 | THR | 0 | -0.022 | -0.022 | 24.090 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 389 | ASP | -1 | -0.869 | -0.936 | 25.153 | -11.888 | -11.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 390 | LEU | 0 | -0.039 | -0.020 | 25.603 | 0.522 | 0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 391 | LEU | 0 | -0.025 | -0.010 | 27.262 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 392 | LEU | 0 | 0.025 | 0.011 | 29.580 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 393 | ILE | 0 | 0.011 | 0.012 | 30.101 | 0.401 | 0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 394 | MET | 0 | -0.030 | -0.021 | 32.343 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 395 | LYS | 1 | 0.821 | 0.915 | 34.432 | 9.074 | 9.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 396 | GLU | -1 | -0.935 | -0.973 | 35.502 | -8.719 | -8.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 397 | LYS | 1 | 0.867 | 0.960 | 36.540 | 8.934 | 8.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 398 | TYR | 0 | -0.052 | -0.069 | 35.663 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 399 | GLY | 0 | 0.014 | 0.012 | 39.215 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 400 | ASN | 0 | -0.045 | -0.012 | 36.712 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 401 | PRO | 0 | 0.005 | 0.018 | 37.573 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 402 | PRO | 0 | 0.006 | -0.002 | 37.216 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 403 | VAL | 0 | -0.002 | 0.006 | 31.301 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 404 | PHE | 0 | -0.007 | -0.003 | 32.030 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 405 | ILE | 0 | 0.014 | 0.006 | 25.200 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 406 | THR | 0 | 0.008 | -0.010 | 28.257 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 407 | GLU | -1 | -0.777 | -0.856 | 25.251 | -11.655 | -11.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 408 | ASN | 0 | 0.033 | 0.009 | 20.096 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 409 | GLY | 0 | 0.017 | 0.004 | 18.981 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 410 | ILE | 0 | 0.010 | 0.009 | 12.564 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 411 | ALA | 0 | 0.020 | 0.025 | 16.119 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 412 | ASP | -1 | -0.815 | -0.912 | 13.596 | -23.170 | -23.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 413 | VAL | 0 | -0.018 | -0.006 | 13.442 | 1.512 | 1.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 414 | GLU | -1 | -0.891 | -0.949 | 14.364 | -19.107 | -19.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 415 | GLY | 0 | 0.012 | 0.003 | 14.966 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 416 | ASP | -1 | -0.839 | -0.881 | 8.785 | -38.409 | -38.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 417 | GLU | -1 | -0.928 | -0.960 | 7.598 | -34.701 | -34.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 418 | SER | 0 | -0.149 | -0.108 | 5.153 | -3.901 | -3.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 419 | MET | 0 | -0.147 | -0.055 | 6.954 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 420 | PRO | 0 | 0.041 | 0.026 | 9.651 | 2.477 | 2.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 421 | ASP | -1 | -0.859 | -0.925 | 12.685 | -16.675 | -16.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 422 | PRO | 0 | 0.008 | -0.008 | 14.549 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 423 | LEU | 0 | -0.003 | -0.018 | 16.885 | 0.726 | 0.726 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 424 | ASP | -1 | -0.822 | -0.907 | 12.755 | -22.859 | -22.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 425 | ASP | -1 | -0.688 | -0.800 | 12.944 | -20.420 | -20.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 426 | TRP | 0 | -0.064 | -0.057 | 5.452 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 427 | LYS | 1 | 0.927 | 0.979 | 6.054 | 44.969 | 44.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 428 | ARG | 1 | 0.813 | 0.880 | 10.948 | 19.552 | 19.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 429 | LEU | 0 | -0.036 | -0.018 | 14.654 | 1.099 | 1.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 430 | ASP | -1 | -0.801 | -0.886 | 11.872 | -23.596 | -23.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 431 | TYR | 0 | 0.043 | -0.007 | 13.499 | 0.951 | 0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 432 | LEU | 0 | -0.001 | 0.015 | 14.911 | 1.049 | 1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 433 | GLN | 0 | -0.027 | -0.016 | 17.084 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 434 | ARG | 1 | 0.835 | 0.885 | 11.858 | 23.641 | 23.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 435 | HIS | 0 | -0.020 | -0.006 | 16.397 | 0.774 | 0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 436 | ILE | 0 | -0.005 | 0.003 | 20.538 | 0.759 | 0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 437 | SER | 0 | -0.030 | -0.023 | 21.036 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 438 | ALA | 0 | 0.006 | 0.019 | 21.517 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 439 | VAL | 0 | 0.033 | 0.019 | 23.393 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 440 | LYS | 1 | 0.775 | 0.875 | 25.964 | 11.104 | 11.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 441 | ASP | -1 | -0.876 | -0.951 | 23.715 | -12.654 | -12.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 442 | ALA | 0 | 0.009 | 0.008 | 27.312 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 443 | ILE | 0 | -0.016 | 0.004 | 29.490 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 444 | ASP | -1 | -0.842 | -0.897 | 30.099 | -10.029 | -10.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 445 | GLN | 0 | -0.093 | -0.049 | 28.425 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 446 | GLY | 0 | 0.002 | 0.001 | 33.326 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 447 | ALA | 0 | 0.004 | -0.001 | 32.102 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 448 | ASP | -1 | -0.788 | -0.853 | 34.080 | -8.495 | -8.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 449 | VAL | 0 | -0.034 | -0.019 | 29.621 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 450 | ARG | 1 | 0.797 | 0.847 | 33.033 | 8.383 | 8.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 451 | GLY | 0 | 0.048 | 0.007 | 31.315 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 452 | HIS | 0 | -0.095 | -0.036 | 22.464 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 453 | PHE | 0 | -0.012 | -0.009 | 27.684 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 454 | THR | 0 | 0.024 | 0.003 | 21.694 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 455 | TRP | 0 | -0.027 | -0.002 | 22.446 | 0.807 | 0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 456 | GLY | 0 | 0.037 | 0.029 | 22.613 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 457 | LEU | 0 | -0.030 | -0.012 | 23.924 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 458 | ILE | 0 | -0.035 | -0.025 | 25.267 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 459 | ASP | -1 | -0.752 | -0.885 | 21.173 | -15.749 | -15.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 460 | ASN | 0 | -0.089 | -0.054 | 23.953 | 0.672 | 0.672 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 461 | PHE | 0 | 0.022 | 0.026 | 25.098 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 462 | GLU | -1 | -0.862 | -0.927 | 21.992 | -13.249 | -13.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 463 | TRP | 0 | 0.014 | -0.012 | 25.111 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 464 | SER | 0 | 0.066 | 0.036 | 26.367 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 465 | LEU | 0 | -0.023 | 0.004 | 20.013 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 466 | GLY | 0 | 0.052 | 0.055 | 23.385 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 467 | TYR | 0 | -0.074 | -0.083 | 23.982 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 468 | SER | 0 | -0.067 | -0.039 | 19.723 | -0.812 | -0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 469 | SER | 0 | 0.009 | -0.001 | 18.398 | -1.538 | -1.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 470 | ARG | 1 | 0.863 | 0.938 | 15.282 | 19.949 | 19.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 471 | PHE | 0 | 0.074 | 0.016 | 18.124 | -1.187 | -1.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 472 | GLY | 0 | -0.011 | 0.014 | 20.113 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 473 | LEU | 0 | 0.001 | -0.002 | 20.171 | -0.875 | -0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 474 | VAL | 0 | -0.062 | -0.034 | 21.849 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 475 | TYR | 0 | 0.012 | 0.013 | 21.064 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 476 | ILE | 0 | -0.007 | 0.007 | 22.978 | 0.638 | 0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 477 | ASP | -1 | -0.769 | -0.883 | 25.131 | -12.708 | -12.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 478 | LYS | 1 | 0.900 | 0.952 | 25.544 | 12.001 | 12.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 479 | ASN | 0 | -0.026 | -0.001 | 26.003 | 0.626 | 0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 480 | ASP | -1 | -0.832 | -0.890 | 28.443 | -10.220 | -10.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 481 | GLY | 0 | 0.022 | -0.001 | 30.211 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 482 | ASN | 0 | -0.001 | -0.004 | 29.280 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 483 | LYS | 1 | 0.837 | 0.916 | 29.487 | 10.309 | 10.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 484 | ARG | 1 | 0.806 | 0.882 | 27.683 | 9.936 | 9.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 485 | LYS | 1 | 0.770 | 0.870 | 24.345 | 12.344 | 12.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 486 | LEU | 0 | 0.015 | 0.005 | 23.741 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 487 | LYS | 1 | 0.817 | 0.924 | 18.113 | 16.839 | 16.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 488 | LYS | 1 | 0.808 | 0.900 | 14.640 | 21.126 | 21.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 489 | SER | 0 | -0.045 | -0.069 | 17.873 | 0.995 | 0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 490 | ALA | 0 | 0.069 | 0.029 | 19.448 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 491 | LYS | 1 | 0.911 | 0.963 | 21.820 | 14.347 | 14.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 492 | TRP | 0 | -0.057 | -0.025 | 20.363 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 493 | PHE | 0 | 0.050 | 0.012 | 21.835 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 494 | SER | 0 | -0.002 | -0.017 | 25.017 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 495 | LYS | 1 | 0.830 | 0.925 | 23.011 | 13.847 | 13.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 496 | PHE | 0 | -0.073 | -0.019 | 24.989 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 497 | ASN | 0 | -0.017 | -0.026 | 27.044 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 498 | SER | 0 | -0.075 | -0.033 | 29.947 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 499 | VAL | 0 | 0.009 | 0.022 | 30.911 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 500 | PRO | 0 | -0.066 | -0.027 | 32.758 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 501 | LYS | 1 | 0.914 | 0.943 | 30.562 | 10.035 | 10.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 502 | PRO | -1 | -0.900 | -0.935 | 33.486 | -8.688 | -8.688 | 0.000 | 0.000 | 0.000 | 0.000 |