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: 25J6R
Calculation Name: 3O6X-A-Xray549
Preferred Name:
Target Type:
Ligand Name: adenosine-5'-diphosphate | l-methionine-s-sulfoximine phosphate | chloride ion
Ligand 3-letter code: ADP | P3S | CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3O6X
Chain ID: A
UniProt ID: Q5LGP1
Base Structure: X-ray
Registration Date: 2025-10-12
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 655 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -15379572.110656 |
|---|---|
| FMO2-HF: Nuclear repulsion | 15115424.229738 |
| FMO2-HF: Total energy | -264147.880918 |
| FMO2-MP2: Total energy | -264910.585174 |
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:3:LYS)
Summations of interaction energy for
fragment #1(A:3:LYS)
| 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. |
| -205.315 | -201.366 | 0.553 | -1.673 | -2.828 | -0.013 |
Interaction energy analysis for fragmet #1(A:3:LYS)
| 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 | 5 | ARG | 1 | 0.798 | 0.888 | 3.568 | 72.514 | 74.480 | 0.004 | -0.777 | -1.193 | -0.003 |
| 4 | A | 6 | PHE | 0 | 0.041 | 0.020 | 2.272 | 1.643 | 3.209 | 0.552 | -0.802 | -1.316 | -0.010 |
| 5 | A | 7 | PHE | 0 | -0.018 | -0.005 | 4.534 | 9.011 | 9.275 | -0.001 | -0.051 | -0.212 | 0.000 |
| 645 | A | 718 | PRO | 0 | -0.073 | -0.032 | 3.754 | -10.656 | -10.485 | -0.001 | -0.035 | -0.134 | 0.000 |
| 646 | A | 719 | LEU | 0 | -0.020 | -0.013 | 4.727 | -5.793 | -5.811 | -0.001 | -0.008 | 0.027 | 0.000 |
| 6 | A | 8 | ALA | 0 | 0.018 | -0.002 | 6.441 | 8.072 | 8.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | LEU | 0 | 0.033 | 0.017 | 6.872 | 4.746 | 4.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | GLN | 0 | -0.043 | -0.020 | 8.166 | 5.170 | 5.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | GLU | -1 | -0.905 | -0.941 | 10.263 | -37.555 | -37.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | LEU | 0 | -0.059 | -0.038 | 12.214 | 3.503 | 3.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | SER | 0 | -0.018 | 0.008 | 13.696 | 3.158 | 3.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | ASN | 0 | -0.024 | -0.010 | 15.363 | 3.512 | 3.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | ARG | 1 | 0.788 | 0.895 | 14.507 | 36.834 | 36.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | LYS | 1 | 0.972 | 0.977 | 19.750 | 25.452 | 25.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | PRO | 0 | -0.008 | -0.010 | 23.526 | -0.400 | -0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | LEU | 0 | -0.058 | -0.017 | 24.445 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | GLU | -1 | -0.878 | -0.931 | 27.689 | -18.879 | -18.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 20 | ILE | 0 | -0.043 | -0.032 | 31.374 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | THR | 0 | 0.003 | -0.004 | 33.802 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | THR | 0 | -0.018 | -0.012 | 37.557 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | PRO | 0 | -0.044 | -0.012 | 39.995 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | SER | 0 | 0.013 | -0.025 | 42.389 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | ASN | 0 | -0.005 | -0.010 | 44.801 | -0.426 | -0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | LYS | 1 | 0.905 | 0.962 | 46.783 | 12.052 | 12.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | LEU | 0 | 0.044 | 0.032 | 44.168 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | SER | 0 | -0.002 | -0.026 | 47.070 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | ASP | -1 | -0.856 | -0.884 | 48.047 | -12.422 | -12.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | TYR | 0 | 0.006 | -0.009 | 42.043 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | TYR | 0 | -0.053 | -0.032 | 44.298 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | ALA | 0 | -0.005 | -0.011 | 44.688 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | SER | 0 | -0.007 | -0.009 | 43.332 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 34 | HIS | 0 | 0.015 | 0.013 | 39.474 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 35 | VAL | 0 | 0.023 | 0.012 | 43.325 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | PHE | 0 | 0.041 | 0.041 | 45.738 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | ASP | -1 | -0.767 | -0.897 | 49.010 | -12.290 | -12.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | ARG | 1 | 0.962 | 0.962 | 50.792 | 11.205 | 11.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | LYS | 1 | 0.847 | 0.924 | 51.872 | 12.284 | 12.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | LYS | 1 | 0.886 | 0.947 | 48.433 | 13.022 | 13.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | MET | 0 | -0.060 | -0.019 | 52.057 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | GLN | 0 | -0.012 | -0.010 | 55.347 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | GLU | -1 | -0.947 | -0.962 | 54.404 | -11.388 | -11.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | TYR | 0 | -0.001 | -0.004 | 52.497 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 45 | LEU | 0 | -0.064 | -0.007 | 55.316 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | PRO | 0 | 0.030 | 0.012 | 58.508 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | LYS | 1 | 0.914 | 0.940 | 62.219 | 9.212 | 9.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | GLU | -1 | -0.907 | -0.940 | 64.721 | -9.298 | -9.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | ALA | 0 | 0.050 | 0.019 | 59.687 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | TYR | 0 | 0.008 | -0.005 | 57.870 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | LYS | 1 | 0.907 | 0.952 | 60.155 | 9.778 | 9.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | ALA | 0 | 0.051 | 0.037 | 60.914 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | VAL | 0 | 0.050 | 0.023 | 54.697 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | VAL | 0 | -0.091 | -0.025 | 57.680 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | ASP | -1 | -0.837 | -0.936 | 59.801 | -9.954 | -9.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | ALA | 0 | -0.053 | -0.018 | 57.394 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | THR | 0 | -0.033 | -0.038 | 54.422 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | GLU | -1 | -0.955 | -0.966 | 57.184 | -10.559 | -10.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | LYS | 1 | 0.858 | 0.914 | 59.193 | 10.216 | 10.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | GLY | 0 | 0.016 | 0.026 | 60.450 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | THR | 0 | -0.083 | -0.011 | 57.812 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | PRO | 0 | 0.016 | -0.004 | 59.860 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | ILE | 0 | 0.039 | 0.007 | 55.575 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | SER | 0 | -0.009 | -0.004 | 59.122 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | ARG | 1 | 0.906 | 0.916 | 57.336 | 10.867 | 10.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | GLU | -1 | -0.881 | -0.934 | 59.007 | -10.208 | -10.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | MET | 0 | -0.003 | -0.016 | 60.285 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | ALA | 0 | 0.038 | 0.031 | 55.373 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | ASP | -1 | -0.756 | -0.868 | 55.737 | -11.427 | -11.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | LEU | 0 | -0.042 | -0.018 | 56.826 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | ILE | 0 | -0.028 | -0.010 | 53.452 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | ALA | 0 | 0.017 | 0.015 | 52.217 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | ASN | 0 | 0.039 | 0.015 | 52.201 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | GLY | 0 | 0.040 | 0.032 | 53.870 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | MET | 0 | -0.012 | 0.000 | 48.867 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | LYS | 1 | 0.894 | 0.943 | 48.997 | 11.814 | 11.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | SER | 0 | -0.065 | -0.047 | 49.619 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 78 | TRP | 0 | 0.007 | 0.011 | 45.158 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | ALA | 0 | 0.015 | 0.021 | 45.500 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | LYS | 1 | 0.797 | 0.870 | 45.253 | 13.262 | 13.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 81 | SER | 0 | -0.066 | -0.035 | 47.182 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 82 | LEU | 0 | -0.053 | -0.026 | 42.978 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | ASN | 0 | -0.072 | -0.034 | 41.962 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 84 | VAL | 0 | -0.036 | -0.003 | 41.595 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 85 | THR | 0 | -0.003 | -0.025 | 40.029 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 86 | HIS | 0 | 0.004 | 0.028 | 38.616 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | TYR | 0 | 0.020 | 0.020 | 41.652 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | THR | 0 | -0.033 | -0.036 | 37.944 | -0.401 | -0.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | HIS | 0 | 0.013 | 0.019 | 41.281 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | TRP | 0 | -0.027 | -0.004 | 35.886 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | PHE | 0 | 0.028 | 0.004 | 39.144 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | GLN | 0 | 0.036 | 0.022 | 37.610 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | PRO | 0 | 0.028 | 0.004 | 36.112 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | LEU | 0 | 0.004 | -0.006 | 37.253 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | THR | 0 | -0.026 | -0.018 | 32.887 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | ASP | -1 | -0.939 | -0.966 | 32.548 | -18.550 | -18.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | GLY | 0 | -0.013 | -0.007 | 31.421 | -0.769 | -0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | THR | 0 | -0.049 | -0.040 | 31.176 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | ALA | 0 | 0.001 | -0.007 | 31.819 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | GLU | -1 | -0.925 | -0.953 | 30.444 | -19.311 | -19.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | LYS | 1 | 0.823 | 0.916 | 34.213 | 16.240 | 16.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | HIS | 0 | -0.052 | -0.036 | 33.305 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | ASP | -1 | -0.755 | -0.869 | 38.110 | -15.139 | -15.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | GLY | 0 | 0.015 | -0.006 | 41.810 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | PHE | 0 | -0.036 | -0.030 | 42.805 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | ILE | 0 | -0.039 | -0.004 | 44.313 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | GLU | -1 | -0.889 | -0.943 | 47.115 | -12.323 | -12.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | PHE | 0 | -0.033 | -0.022 | 49.432 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | GLY | 0 | 0.014 | 0.007 | 53.284 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | GLU | -1 | -0.993 | -0.997 | 56.749 | -10.020 | -10.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | ASP | -1 | -0.943 | -0.982 | 58.555 | -10.678 | -10.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | GLY | 0 | -0.031 | -0.013 | 57.068 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | GLU | -1 | -0.898 | -0.918 | 53.577 | -11.880 | -11.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | VAL | 0 | -0.072 | -0.042 | 48.689 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | ILE | 0 | -0.018 | -0.016 | 51.828 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | GLU | -1 | -0.797 | -0.886 | 46.591 | -13.592 | -13.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | ARG | 1 | 0.893 | 0.945 | 50.039 | 11.653 | 11.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | PHE | 0 | 0.020 | 0.005 | 47.381 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | SER | 0 | -0.022 | 0.005 | 50.719 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | GLY | 0 | 0.069 | 0.009 | 52.168 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | LYS | 1 | 0.824 | 0.908 | 51.767 | 12.070 | 12.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | LEU | 0 | -0.056 | -0.016 | 47.629 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | LEU | -1 | -0.846 | -0.903 | 49.110 | -12.447 | -12.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 148 | THR | 0 | -0.042 | -0.022 | 44.844 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 149 | ALA | 0 | 0.033 | 0.006 | 46.892 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 150 | TRP | 0 | -0.038 | -0.032 | 47.978 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 151 | ASP | -1 | -0.784 | -0.888 | 47.325 | -12.836 | -12.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 152 | GLY | 0 | -0.001 | -0.011 | 49.310 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 153 | SER | 0 | -0.035 | -0.008 | 50.297 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 154 | SER | 0 | -0.094 | -0.044 | 44.872 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 155 | PRO | 0 | -0.006 | 0.000 | 46.892 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 156 | ALA | 0 | 0.047 | 0.020 | 45.389 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 157 | PHE | 0 | -0.007 | -0.008 | 38.203 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 158 | VAL | 0 | -0.026 | -0.004 | 40.765 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 159 | VAL | 0 | 0.000 | -0.020 | 35.051 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 160 | ASP | -1 | -0.806 | -0.887 | 33.035 | -18.406 | -18.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 161 | THR | 0 | -0.016 | -0.008 | 36.042 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 162 | THR | 0 | 0.045 | 0.026 | 36.865 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 163 | LEU | 0 | -0.015 | -0.014 | 39.311 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 164 | CYS | 0 | -0.038 | -0.010 | 38.839 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 165 | ILE | 0 | 0.031 | -0.001 | 41.525 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 166 | PRO | 0 | 0.020 | 0.013 | 43.183 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 167 | THR | 0 | -0.022 | 0.002 | 43.530 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 168 | ILE | 0 | -0.044 | -0.010 | 44.386 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 169 | PHE | 0 | -0.032 | -0.027 | 41.560 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 170 | ILE | 0 | 0.010 | 0.006 | 45.223 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 171 | SER | 0 | 0.020 | 0.017 | 47.280 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 172 | TYR | 0 | 0.046 | 0.016 | 47.690 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 173 | THR | 0 | -0.028 | -0.032 | 51.713 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 174 | GLY | 0 | -0.007 | 0.008 | 52.705 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 175 | GLU | -1 | -0.842 | -0.895 | 47.835 | -12.840 | -12.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 176 | ALA | 0 | 0.017 | 0.004 | 46.849 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 177 | LEU | 0 | -0.038 | -0.022 | 42.552 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 178 | ASP | -1 | -0.742 | -0.860 | 41.492 | -14.431 | -14.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 179 | TYR | 0 | 0.035 | 0.012 | 37.283 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 180 | LYS | 1 | 0.789 | 0.893 | 42.512 | 14.282 | 14.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 181 | THR | 0 | 0.030 | -0.012 | 45.074 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 182 | PRO | 0 | -0.037 | -0.019 | 45.497 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 183 | LEU | 0 | 0.040 | 0.025 | 44.592 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 184 | LEU | 0 | -0.006 | -0.002 | 47.622 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 185 | LYS | 1 | 0.873 | 0.955 | 50.629 | 12.661 | 12.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 186 | ALA | 0 | 0.023 | 0.007 | 49.712 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 187 | LEU | 0 | -0.019 | -0.022 | 48.777 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 188 | ALA | 0 | 0.013 | 0.010 | 52.635 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 189 | ALA | 0 | -0.034 | -0.005 | 55.009 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 190 | VAL | 0 | 0.021 | 0.007 | 53.180 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 191 | ASP | -1 | -0.801 | -0.870 | 56.303 | -10.557 | -10.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 192 | LYS | 1 | 0.877 | 0.936 | 58.356 | 10.934 | 10.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 193 | ALA | 0 | 0.060 | 0.047 | 58.976 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 194 | ALA | 0 | -0.003 | -0.005 | 58.550 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 195 | THR | 0 | -0.006 | -0.025 | 60.672 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 196 | GLU | -1 | -0.926 | -0.970 | 63.397 | -9.386 | -9.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 197 | VAL | 0 | 0.000 | -0.001 | 62.526 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 198 | CYS | 0 | -0.045 | -0.025 | 62.675 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 199 | GLN | 0 | 0.033 | 0.039 | 65.678 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 200 | LEU | 0 | 0.017 | 0.013 | 68.680 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 201 | PHE | 0 | -0.030 | -0.013 | 66.975 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 202 | ASP | -1 | -0.915 | -0.968 | 68.215 | -9.040 | -9.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 203 | LYS | 1 | 0.938 | 0.962 | 69.281 | 8.451 | 8.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 204 | ASN | 0 | -0.062 | -0.018 | 69.432 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 205 | ILE | 0 | -0.003 | 0.005 | 63.747 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 206 | THR | 0 | -0.041 | -0.051 | 65.035 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 207 | ARG | 1 | 0.804 | 0.884 | 58.220 | 10.758 | 10.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 208 | VAL | 0 | 0.008 | 0.005 | 57.306 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 209 | PHE | 0 | -0.015 | -0.002 | 54.626 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 210 | THR | 0 | 0.012 | 0.003 | 49.885 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 211 | ASN | 0 | -0.058 | -0.026 | 49.964 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 212 | LEU | 0 | 0.009 | -0.009 | 42.565 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 213 | GLY | 0 | -0.004 | -0.005 | 44.149 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 214 | TRP | 0 | -0.036 | -0.008 | 36.665 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 215 | GLU | -1 | -0.829 | -0.895 | 37.299 | -15.340 | -15.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 216 | GLN | 0 | -0.026 | -0.032 | 31.693 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 217 | GLU | -1 | -0.785 | -0.889 | 30.338 | -19.155 | -19.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 218 | TYR | 0 | -0.032 | -0.033 | 26.434 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 219 | PHE | 0 | 0.046 | 0.023 | 22.195 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 220 | LEU | 0 | -0.082 | -0.028 | 22.149 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 221 | VAL | 0 | 0.064 | 0.027 | 15.602 | -0.740 | -0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 222 | ASP | -1 | -0.768 | -0.866 | 15.121 | -35.299 | -35.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 223 | THR | 0 | -0.011 | -0.025 | 15.170 | -1.339 | -1.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 224 | SER | 0 | 0.033 | 0.022 | 11.276 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 225 | LEU | 0 | 0.009 | 0.007 | 10.215 | -5.028 | -5.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 226 | TYR | 0 | 0.011 | 0.004 | 11.135 | -1.902 | -1.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 227 | ASN | 0 | -0.040 | -0.037 | 10.770 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 228 | ALA | 0 | -0.057 | -0.014 | 7.026 | -2.393 | -2.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 229 | ARG | 1 | 0.801 | 0.875 | 8.516 | 40.073 | 40.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 230 | PRO | 0 | 0.016 | 0.007 | 9.698 | 3.340 | 3.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 231 | ASP | -1 | -0.756 | -0.871 | 12.705 | -37.979 | -37.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 232 | LEU | 0 | 0.037 | 0.024 | 14.868 | 2.228 | 2.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 233 | ARG | 1 | 0.876 | 0.943 | 14.797 | 35.124 | 35.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 234 | LEU | 0 | -0.006 | -0.024 | 15.959 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 235 | THR | 0 | -0.002 | 0.012 | 18.519 | 1.952 | 1.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 236 | GLY | 0 | -0.068 | -0.019 | 19.513 | 1.532 | 1.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 237 | ARG | 1 | 0.815 | 0.879 | 20.243 | 26.352 | 26.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 238 | THR | 0 | -0.047 | -0.022 | 15.427 | -1.017 | -1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 239 | LEU | 0 | -0.066 | -0.033 | 16.815 | 1.282 | 1.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 240 | MET | 0 | -0.017 | 0.002 | 13.356 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 241 | GLY | 0 | -0.037 | -0.021 | 14.447 | -1.222 | -1.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 242 | HIS | 0 | 0.027 | 0.030 | 15.233 | 2.170 | 2.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 243 | SER | -1 | -0.973 | -0.983 | 16.548 | -29.618 | -29.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 258 | ILE | 0 | 0.011 | 0.001 | 27.933 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 259 | PRO | 0 | 0.051 | 0.036 | 23.513 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 260 | PRO | 0 | 0.042 | -0.002 | 25.731 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 261 | ARG | 1 | 0.841 | 0.917 | 18.208 | 30.160 | 30.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 262 | VAL | 0 | 0.035 | 0.027 | 23.723 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 263 | THR | 0 | -0.006 | 0.002 | 25.978 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 264 | ALA | 0 | 0.025 | 0.003 | 27.393 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 265 | PHE | 0 | -0.032 | -0.011 | 26.222 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 266 | MET | 0 | 0.021 | 0.003 | 28.301 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 267 | LYS | 1 | 0.937 | 0.979 | 31.223 | 17.738 | 17.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 268 | GLU | -1 | -0.756 | -0.849 | 30.084 | -19.905 | -19.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 269 | LEU | 0 | 0.018 | 0.001 | 30.735 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 270 | GLU | -1 | -0.820 | -0.888 | 33.083 | -16.131 | -16.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 271 | ILE | 0 | -0.013 | 0.004 | 36.207 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 272 | GLU | -1 | -0.784 | -0.883 | 33.947 | -16.509 | -16.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 273 | CYS | 0 | -0.049 | -0.016 | 35.551 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 274 | HIS | 0 | -0.047 | -0.027 | 38.190 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 275 | LYS | 1 | 0.834 | 0.907 | 37.696 | 16.685 | 16.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 276 | LEU | 0 | -0.020 | -0.007 | 36.959 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 277 | GLY | 0 | 0.022 | 0.011 | 41.211 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 278 | ILE | 0 | -0.012 | 0.005 | 38.738 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 279 | PRO | 0 | -0.020 | 0.005 | 42.040 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 280 | VAL | 0 | -0.001 | -0.018 | 37.483 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 281 | LYS | 1 | 0.933 | 0.970 | 40.717 | 13.893 | 13.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 282 | THR | 0 | -0.006 | -0.011 | 38.094 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 283 | ARG | 1 | 0.893 | 0.926 | 33.653 | 17.039 | 17.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 284 | HIS | 1 | 0.735 | 0.857 | 33.704 | 17.733 | 17.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 285 | ASN | 0 | 0.058 | 0.020 | 28.829 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 286 | GLU | -1 | -0.871 | -0.936 | 29.415 | -17.460 | -17.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 287 | VAL | 0 | 0.004 | 0.006 | 30.129 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 288 | ALA | 0 | -0.038 | -0.005 | 25.376 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 289 | PRO | 0 | 0.038 | 0.014 | 22.162 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 290 | ASN | 0 | -0.060 | -0.029 | 19.201 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 291 | GLN | 0 | 0.009 | 0.021 | 23.285 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 292 | PHE | 0 | -0.042 | -0.034 | 24.425 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 293 | GLU | -1 | -0.768 | -0.865 | 29.300 | -16.822 | -16.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 294 | LEU | 0 | -0.089 | -0.060 | 32.614 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 295 | ALA | 0 | 0.092 | 0.066 | 35.312 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 296 | PRO | 0 | -0.037 | -0.014 | 38.912 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 297 | ILE | 0 | -0.054 | -0.026 | 41.880 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 298 | PHE | 0 | -0.003 | -0.004 | 45.430 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 299 | GLU | -1 | -0.794 | -0.877 | 44.364 | -13.896 | -13.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 300 | ASN | 0 | 0.054 | 0.024 | 48.080 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 301 | CYS | 0 | 0.002 | -0.008 | 46.945 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 302 | ASN | 0 | 0.017 | -0.002 | 45.734 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 303 | LEU | 0 | -0.004 | 0.002 | 45.039 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 304 | ALA | 0 | -0.002 | 0.014 | 43.951 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 305 | ASN | 0 | 0.049 | 0.015 | 40.830 | -0.628 | -0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 306 | ASP | -1 | -0.759 | -0.872 | 40.244 | -15.075 | -15.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 307 | HIS | 1 | 0.825 | 0.880 | 39.692 | 14.056 | 14.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 308 | ASN | 0 | 0.001 | 0.006 | 36.050 | -0.704 | -0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 309 | GLN | 0 | 0.035 | 0.005 | 35.378 | -0.735 | -0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 310 | LEU | 0 | 0.017 | 0.024 | 34.787 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 311 | VAL | 0 | -0.004 | -0.013 | 34.180 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 312 | MET | 0 | -0.014 | -0.002 | 31.231 | -0.843 | -0.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 313 | ASP | -1 | -0.801 | -0.884 | 29.911 | -20.174 | -20.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 314 | LEU | 0 | -0.021 | -0.014 | 29.725 | -0.744 | -0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 315 | MET | 0 | -0.009 | 0.005 | 28.521 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 316 | LYS | 1 | 0.887 | 0.943 | 25.653 | 20.153 | 20.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 317 | ARG | 1 | 0.753 | 0.871 | 25.067 | 18.495 | 18.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 318 | ILE | 0 | 0.022 | 0.013 | 26.089 | -0.753 | -0.753 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 319 | ALA | 0 | 0.019 | 0.001 | 23.724 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 320 | ARG | 1 | 0.994 | 1.002 | 20.274 | 25.008 | 25.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 321 | LYS | 1 | 0.842 | 0.920 | 21.519 | 19.755 | 19.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 322 | HIS | 1 | 0.777 | 0.879 | 23.479 | 22.178 | 22.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 323 | HIS | 0 | 0.054 | 0.025 | 14.937 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 324 | PHE | 0 | -0.031 | -0.020 | 18.822 | -1.163 | -1.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 325 | ALA | 0 | 0.001 | 0.010 | 18.377 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 326 | VAL | 0 | 0.002 | 0.000 | 20.336 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 327 | LEU | 0 | -0.058 | -0.028 | 19.124 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 328 | PHE | 0 | 0.081 | 0.013 | 23.460 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 329 | HIS | 0 | -0.018 | 0.020 | 23.901 | 1.162 | 1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 330 | GLU | -1 | -0.722 | -0.835 | 25.964 | -20.391 | -20.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 331 | LYS | 1 | 0.850 | 0.924 | 25.297 | 22.066 | 22.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 332 | PRO | 0 | -0.025 | 0.007 | 21.201 | -0.846 | -0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 333 | TYR | 0 | 0.037 | 0.023 | 16.628 | -1.328 | -1.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 334 | ASN | 0 | 0.040 | 0.018 | 20.602 | 1.963 | 1.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 335 | GLY | 0 | 0.025 | 0.007 | 22.293 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 336 | VAL | 0 | -0.006 | 0.007 | 22.265 | 0.573 | 0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 337 | ASN | 0 | -0.009 | -0.008 | 25.423 | 0.586 | 0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 338 | GLY | 0 | 0.019 | 0.008 | 26.794 | -0.774 | -0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 339 | SER | 0 | -0.056 | -0.034 | 27.805 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 340 | GLY | 0 | 0.002 | -0.003 | 29.709 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 341 | LYS | 1 | 0.822 | 0.907 | 33.385 | 17.740 | 17.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 342 | HIS | 0 | -0.028 | -0.006 | 35.886 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 343 | ASN | 0 | -0.012 | -0.013 | 39.277 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 344 | ASN | 0 | -0.035 | -0.021 | 42.407 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 345 | TRP | 0 | 0.076 | 0.026 | 45.344 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 346 | SER | 0 | 0.006 | -0.017 | 48.233 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 347 | LEU | 0 | 0.022 | 0.021 | 51.888 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 348 | CYS | 0 | -0.054 | -0.022 | 55.005 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 349 | THR | 0 | 0.034 | -0.004 | 57.012 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 350 | ASP | -1 | -0.752 | -0.863 | 60.593 | -9.998 | -9.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 351 | THR | 0 | -0.059 | -0.016 | 62.021 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 352 | GLY | 0 | -0.002 | 0.011 | 60.929 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 353 | ILE | 0 | 0.009 | 0.014 | 60.893 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 354 | ASN | 0 | 0.003 | -0.037 | 53.620 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 355 | LEU | 0 | 0.048 | 0.045 | 56.344 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 356 | PHE | 0 | -0.016 | -0.006 | 51.901 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 357 | ALA | 0 | -0.012 | -0.017 | 55.883 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 358 | PRO | 0 | -0.008 | 0.021 | 57.213 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 359 | GLY | 0 | 0.010 | -0.001 | 59.773 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 360 | LYS | 1 | 0.935 | 0.945 | 61.644 | 9.873 | 9.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 361 | ASN | 0 | 0.018 | 0.006 | 64.577 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 362 | PRO | 0 | 0.067 | 0.027 | 62.128 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 363 | LYS | 1 | 1.018 | 1.020 | 64.213 | 8.850 | 8.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 364 | GLY | 0 | -0.012 | -0.005 | 67.364 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 365 | ASN | 0 | -0.035 | 0.000 | 63.114 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 366 | MET | 0 | 0.059 | 0.031 | 64.580 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 367 | LEU | 0 | 0.032 | 0.040 | 63.301 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 368 | PHE | 0 | 0.017 | 0.002 | 57.140 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 369 | LEU | 0 | 0.007 | 0.000 | 60.740 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 370 | THR | 0 | 0.034 | 0.010 | 62.056 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 371 | PHE | 0 | 0.014 | -0.002 | 58.182 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 372 | LEU | 0 | -0.035 | -0.012 | 56.134 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 373 | VAL | 0 | 0.025 | 0.015 | 57.216 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 374 | ASN | 0 | -0.008 | -0.012 | 58.754 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 375 | VAL | 0 | -0.015 | -0.016 | 52.432 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 376 | LEU | 0 | -0.032 | -0.023 | 53.887 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 377 | MET | 0 | 0.017 | 0.031 | 54.973 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 378 | MET | 0 | -0.048 | 0.007 | 49.949 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 379 | VAL | 0 | -0.017 | -0.029 | 48.557 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 380 | HIS | 0 | -0.014 | -0.003 | 50.503 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 381 | LYS | 1 | 0.823 | 0.906 | 52.859 | 10.836 | 10.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 382 | ASN | 0 | 0.002 | -0.026 | 51.104 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 383 | GLN | 0 | 0.048 | 0.027 | 47.894 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 384 | ASP | -1 | -0.794 | -0.908 | 45.994 | -13.783 | -13.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 385 | LEU | 0 | 0.005 | 0.017 | 45.396 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 386 | LEU | 0 | 0.020 | 0.007 | 45.202 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 387 | ARG | 1 | 0.716 | 0.858 | 41.087 | 13.962 | 13.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 388 | ALA | 0 | 0.011 | 0.003 | 40.762 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 389 | SER | 0 | -0.099 | -0.060 | 40.824 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 390 | ILE | 0 | -0.032 | -0.018 | 38.030 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 391 | MET | 0 | -0.036 | 0.016 | 36.140 | -0.716 | -0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 392 | SER | 0 | 0.043 | 0.018 | 31.775 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 393 | ALA | 0 | 0.037 | 0.005 | 29.157 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 394 | GLY | 0 | -0.007 | 0.011 | 27.852 | -0.410 | -0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 395 | ASN | 0 | -0.006 | -0.027 | 28.812 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 396 | SER | 0 | 0.001 | -0.003 | 30.485 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 397 | HIS | 0 | -0.023 | -0.006 | 26.274 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 398 | ARG | 1 | 0.807 | 0.924 | 29.191 | 17.809 | 17.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 399 | LEU | 0 | -0.003 | -0.015 | 30.879 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 400 | GLY | 0 | -0.022 | -0.010 | 34.354 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 401 | ALA | 0 | 0.003 | 0.005 | 31.393 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 402 | ASN | 0 | -0.012 | -0.015 | 29.173 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 403 | GLU | -1 | -0.882 | -0.942 | 32.652 | -17.203 | -17.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 404 | ALA | 0 | -0.009 | 0.010 | 33.534 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 405 | PRO | 0 | -0.033 | 0.011 | 35.542 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 406 | PRO | 0 | 0.081 | 0.022 | 37.883 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 407 | ALA | 0 | -0.012 | 0.006 | 38.727 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 408 | ILE | 0 | 0.022 | 0.007 | 40.536 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 409 | LEU | 0 | -0.051 | -0.015 | 44.142 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 410 | SER | 0 | 0.059 | 0.021 | 46.069 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 411 | ILE | 0 | -0.043 | -0.016 | 47.268 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 412 | PHE | 0 | 0.070 | 0.057 | 48.060 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 413 | LEU | 0 | -0.004 | -0.029 | 49.963 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 414 | GLY | 0 | -0.014 | -0.020 | 52.814 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 415 | SER | 0 | -0.015 | -0.021 | 53.290 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 416 | GLN | 0 | -0.014 | -0.002 | 56.457 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 417 | LEU | 0 | -0.012 | 0.014 | 55.604 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 418 | SER | 0 | -0.034 | -0.020 | 55.591 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 419 | ALA | 0 | 0.074 | 0.033 | 57.952 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 420 | THR | 0 | -0.123 | -0.085 | 61.246 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 421 | LEU | 0 | -0.049 | -0.021 | 58.950 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 422 | ASP | -1 | -0.783 | -0.883 | 61.593 | -10.319 | -10.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 423 | GLU | -1 | -1.049 | -1.009 | 64.070 | -9.041 | -9.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 424 | ILE | -1 | -1.012 | -1.003 | 65.167 | -9.175 | -9.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 458 | ARG | 1 | 0.836 | 0.917 | 47.476 | 12.124 | 12.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 459 | ASN | 0 | -0.018 | -0.007 | 44.783 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 460 | ARG | 1 | 0.979 | 0.991 | 38.437 | 15.678 | 15.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 461 | THR | 0 | -0.004 | -0.001 | 40.386 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 462 | SER | 0 | 0.050 | 0.026 | 41.436 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 463 | PRO | 0 | -0.037 | -0.024 | 42.012 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 464 | PHE | 0 | 0.042 | 0.027 | 43.069 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 465 | ALA | 0 | 0.018 | 0.027 | 45.834 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 466 | PHE | 0 | 0.039 | 0.030 | 47.488 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 467 | THR | 0 | -0.027 | -0.007 | 45.607 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 468 | GLY | 0 | -0.019 | 0.002 | 49.011 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 469 | ASN | 0 | -0.070 | -0.050 | 51.341 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 470 | ARG | 1 | 0.881 | 0.955 | 45.501 | 13.146 | 13.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 471 | PHE | 0 | 0.019 | 0.013 | 48.971 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 472 | GLU | -1 | -0.857 | -0.921 | 41.740 | -14.734 | -14.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 473 | PHE | 0 | 0.005 | 0.000 | 42.795 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 474 | ARG | 1 | 0.923 | 0.932 | 39.355 | 14.258 | 14.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 475 | ALA | 0 | 0.029 | 0.010 | 37.971 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 476 | ALA | 0 | 0.006 | 0.011 | 37.067 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 477 | GLY | 0 | 0.019 | 0.016 | 32.936 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 478 | SER | 0 | 0.019 | -0.004 | 29.098 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 479 | SER | 0 | -0.140 | -0.109 | 29.154 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 480 | ALA | 0 | 0.013 | 0.017 | 30.891 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 481 | ASN | 0 | 0.039 | 0.015 | 34.409 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 482 | CYS | 0 | -0.014 | -0.006 | 37.105 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 483 | ALA | 0 | 0.003 | 0.007 | 39.865 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 484 | ALA | 0 | -0.010 | 0.001 | 39.538 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 485 | ALA | 0 | 0.066 | 0.028 | 40.782 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 486 | MET | 0 | -0.047 | -0.020 | 42.564 | 0.536 | 0.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 487 | ILE | 0 | 0.008 | 0.005 | 44.210 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 488 | ALA | 0 | 0.025 | 0.023 | 45.731 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 489 | ILE | 0 | 0.008 | 0.004 | 45.811 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 490 | ASN | 0 | -0.024 | -0.032 | 48.274 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 491 | ALA | 0 | 0.047 | 0.016 | 50.592 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 492 | ALA | 0 | 0.027 | 0.003 | 51.072 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 493 | MET | 0 | -0.046 | -0.007 | 52.759 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 494 | ALA | 0 | -0.017 | -0.019 | 54.633 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 495 | ASN | 0 | 0.003 | 0.000 | 56.144 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 496 | GLN | 0 | -0.014 | -0.011 | 56.762 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 497 | LEU | 0 | -0.026 | -0.005 | 57.930 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 498 | ASN | 0 | -0.002 | -0.024 | 60.274 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 499 | GLU | -1 | -0.848 | -0.906 | 60.772 | -10.409 | -10.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 500 | PHE | 0 | 0.002 | -0.008 | 62.681 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 501 | LYS | 1 | 0.808 | 0.897 | 64.466 | 9.423 | 9.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 502 | ALA | 0 | 0.004 | 0.000 | 66.326 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 503 | SER | 0 | 0.009 | 0.009 | 66.733 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 504 | VAL | 0 | -0.027 | -0.017 | 68.735 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 505 | ASP | -1 | -0.860 | -0.915 | 70.586 | -8.874 | -8.874 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 506 | LYS | 1 | 0.762 | 0.890 | 72.468 | 8.763 | 8.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 507 | LEU | 0 | 0.038 | 0.015 | 75.664 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 508 | MET | 0 | -0.095 | -0.060 | 78.854 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 509 | GLU | -1 | -0.850 | -0.927 | 75.240 | -8.506 | -8.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 510 | GLU | -1 | -0.845 | -0.928 | 79.294 | -7.825 | -7.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 511 | GLY | 0 | -0.038 | -0.013 | 78.455 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 512 | ILE | 0 | 0.069 | 0.039 | 77.022 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 513 | GLY | 0 | -0.022 | -0.010 | 74.584 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 514 | LYS | 1 | 0.724 | 0.841 | 72.753 | 8.615 | 8.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 515 | ASP | -1 | -0.889 | -0.947 | 74.954 | -8.136 | -8.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 516 | GLU | -1 | -1.021 | -1.010 | 74.455 | -8.262 | -8.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 517 | ALA | 0 | 0.017 | 0.022 | 73.281 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 518 | ILE | 0 | 0.008 | 0.018 | 68.534 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 519 | PHE | 0 | 0.017 | -0.007 | 68.802 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 520 | ARG | 1 | 0.932 | 0.969 | 69.641 | 8.577 | 8.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 521 | ILE | 0 | 0.037 | 0.025 | 65.866 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 522 | LEU | 0 | -0.044 | -0.012 | 64.398 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 523 | LYS | 1 | 1.009 | 0.992 | 64.903 | 8.728 | 8.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 524 | GLU | -1 | -0.975 | -0.982 | 65.713 | -9.474 | -9.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 525 | ASN | 0 | 0.059 | -0.005 | 61.699 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 526 | ILE | 0 | -0.049 | -0.012 | 61.123 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 527 | ILE | 0 | 0.041 | 0.028 | 61.064 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 528 | ALA | 0 | -0.042 | -0.010 | 61.750 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 529 | SER | 0 | -0.067 | -0.039 | 56.968 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 530 | GLU | -1 | -0.839 | -0.919 | 56.813 | -10.658 | -10.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 531 | LEU | 0 | 0.018 | 0.014 | 54.988 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 532 | ILE | 0 | -0.032 | -0.003 | 50.284 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 533 | ARG | 1 | 0.804 | 0.887 | 51.636 | 10.403 | 10.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 534 | PHE | 0 | 0.031 | -0.001 | 46.512 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 535 | GLU | -1 | -0.776 | -0.891 | 49.915 | -11.778 | -11.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 536 | GLY | 0 | -0.011 | 0.009 | 48.125 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 537 | ASP | -1 | -0.924 | -0.970 | 43.314 | -14.031 | -14.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 538 | GLY | 0 | 0.021 | 0.012 | 43.203 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 539 | TYR | 0 | -0.041 | -0.048 | 37.204 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 540 | SER | 0 | -0.015 | 0.007 | 40.452 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 541 | GLU | -1 | -0.874 | -0.952 | 41.822 | -14.560 | -14.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 542 | GLU | -1 | -0.972 | -0.984 | 43.899 | -12.380 | -12.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 543 | TRP | 0 | 0.086 | 0.044 | 44.392 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 544 | LYS | 1 | 0.896 | 0.954 | 40.006 | 15.269 | 15.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 545 | GLN | 0 | 0.014 | 0.014 | 44.970 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 546 | GLU | -1 | -0.887 | -0.960 | 48.143 | -11.705 | -11.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 547 | ALA | 0 | 0.021 | 0.003 | 47.436 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 548 | ALA | 0 | 0.003 | 0.003 | 48.041 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 549 | ARG | 1 | 0.844 | 0.926 | 49.928 | 11.851 | 11.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 550 | ARG | 1 | 0.752 | 0.868 | 51.972 | 12.025 | 12.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 551 | GLY | 0 | 0.014 | 0.020 | 52.948 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 552 | LEU | 0 | -0.070 | -0.016 | 49.002 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 553 | THR | 0 | 0.022 | 0.003 | 47.093 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 554 | ASN | 0 | -0.021 | -0.010 | 40.896 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 555 | ILE | 0 | -0.027 | -0.011 | 40.748 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 556 | CYS | 0 | -0.016 | -0.018 | 36.369 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 557 | HIS | 0 | 0.064 | 0.043 | 36.108 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 558 | VAL | 0 | 0.040 | 0.015 | 33.412 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 559 | PRO | 0 | -0.020 | -0.007 | 35.526 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 560 | GLU | -1 | -0.886 | -0.952 | 38.506 | -14.256 | -14.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 561 | ALA | 0 | -0.004 | -0.013 | 39.129 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 562 | LEU | 0 | -0.006 | 0.000 | 36.810 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 563 | MET | 0 | -0.005 | 0.003 | 41.185 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 564 | HIS | 1 | 0.863 | 0.930 | 43.927 | 13.810 | 13.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 565 | TYR | 0 | 0.031 | 0.024 | 41.335 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 566 | MET | 0 | -0.045 | -0.025 | 46.243 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 567 | ASP | -1 | -0.808 | -0.883 | 49.001 | -12.356 | -12.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 568 | ASN | 0 | 0.035 | -0.011 | 51.100 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 569 | GLN | 0 | 0.051 | 0.053 | 53.049 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 570 | SER | 0 | 0.058 | 0.009 | 49.206 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 571 | ARG | 1 | 0.767 | 0.886 | 51.245 | 11.973 | 11.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 572 | ALA | 0 | 0.019 | 0.004 | 53.075 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 573 | VAL | 0 | -0.007 | 0.029 | 52.254 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 574 | LEU | 0 | -0.041 | -0.028 | 47.508 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 575 | ILE | 0 | -0.073 | -0.037 | 52.145 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 576 | GLY | 0 | 0.004 | 0.028 | 54.476 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 577 | GLU | -1 | -0.808 | -0.914 | 55.450 | -10.817 | -10.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 578 | ARG | 1 | 0.866 | 0.935 | 56.213 | 10.799 | 10.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 579 | ILE | 0 | -0.026 | 0.002 | 49.670 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 580 | PHE | 0 | -0.048 | -0.039 | 45.794 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 581 | ASN | 0 | -0.019 | -0.027 | 51.456 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 582 | GLU | -1 | -0.784 | -0.897 | 51.680 | -12.208 | -12.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 583 | THR | 0 | -0.046 | -0.042 | 50.246 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 584 | GLU | -1 | -0.789 | -0.886 | 47.892 | -12.941 | -12.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 585 | LEU | 0 | -0.012 | 0.002 | 46.707 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 586 | ALA | 0 | 0.017 | 0.008 | 46.378 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 587 | CYS | 0 | -0.035 | -0.017 | 43.898 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 588 | ARG | 1 | 0.846 | 0.910 | 42.312 | 14.096 | 14.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 589 | LEU | 0 | 0.005 | 0.006 | 41.283 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 590 | GLU | 0 | -0.011 | -0.004 | 40.026 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 591 | VAL | 0 | 0.026 | 0.005 | 36.952 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 592 | GLU | -1 | -0.822 | -0.909 | 36.087 | -17.783 | -17.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 593 | LEU | 0 | -0.011 | -0.006 | 35.757 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 594 | GLU | -1 | -0.928 | -0.950 | 34.296 | -17.846 | -17.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 595 | LYS | 1 | 0.827 | 0.917 | 31.990 | 17.046 | 17.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 596 | TYR | 0 | -0.052 | -0.040 | 30.851 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 597 | THR | 0 | 0.030 | -0.005 | 30.450 | -0.673 | -0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 598 | MET | 0 | -0.042 | -0.022 | 28.533 | -0.857 | -0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 599 | LYS | 1 | 0.934 | 0.967 | 25.663 | 22.083 | 22.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 600 | VAL | 0 | 0.064 | 0.034 | 25.387 | -1.094 | -1.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 601 | GLN | 0 | 0.040 | 0.033 | 25.526 | -1.017 | -1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 602 | ILE | 0 | -0.040 | -0.024 | 21.056 | -1.045 | -1.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 603 | GLU | -1 | -0.792 | -0.876 | 21.094 | -26.638 | -26.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 604 | SER | 0 | 0.039 | -0.007 | 20.782 | -1.202 | -1.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 605 | ARG | 1 | 0.834 | 0.910 | 20.411 | 24.740 | 24.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 606 | VAL | 0 | 0.063 | 0.035 | 15.488 | -1.182 | -1.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 607 | LEU | 0 | 0.010 | 0.021 | 16.292 | -2.162 | -2.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 608 | GLY | 0 | 0.022 | -0.002 | 17.084 | -1.014 | -1.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 609 | ASP | -1 | -0.913 | -0.958 | 14.808 | -35.198 | -35.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 610 | LEU | 0 | -0.031 | -0.032 | 10.934 | -2.696 | -2.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 611 | ALA | 0 | 0.038 | 0.027 | 12.352 | -3.090 | -3.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 612 | ILE | 0 | -0.012 | -0.019 | 13.969 | -1.842 | -1.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 613 | ASN | 0 | -0.029 | -0.010 | 10.829 | -1.618 | -1.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 614 | HIS | 0 | -0.017 | -0.010 | 7.287 | -3.950 | -3.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 615 | ILE | 0 | 0.006 | 0.000 | 9.110 | -4.192 | -4.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 616 | VAL | 0 | 0.001 | 0.006 | 11.329 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 617 | PRO | 0 | -0.012 | -0.008 | 8.842 | 0.929 | 0.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 618 | ILE | 0 | -0.006 | 0.014 | 6.024 | -2.124 | -2.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 619 | ALA | 0 | 0.056 | 0.031 | 9.826 | 1.694 | 1.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 620 | VAL | 0 | -0.014 | -0.007 | 13.202 | 2.381 | 2.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 621 | SER | 0 | -0.052 | -0.040 | 9.741 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 622 | TYR | 0 | -0.015 | -0.006 | 11.335 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 623 | GLN | 0 | 0.066 | 0.021 | 12.705 | 3.022 | 3.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 624 | ASN | 0 | 0.003 | -0.010 | 13.820 | 3.668 | 3.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 625 | ARG | 1 | 0.891 | 0.947 | 10.121 | 48.106 | 48.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 626 | LEU | 0 | -0.011 | -0.002 | 16.025 | 1.990 | 1.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 627 | LEU | 0 | 0.010 | -0.001 | 18.804 | 1.846 | 1.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 628 | GLU | -1 | -0.846 | -0.901 | 18.387 | -30.687 | -30.687 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 629 | ASN | 0 | -0.002 | 0.005 | 20.251 | 1.627 | 1.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 630 | LEU | 0 | 0.015 | 0.013 | 21.937 | 1.132 | 1.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 631 | CYS | 0 | -0.068 | -0.037 | 23.951 | 1.388 | 1.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 632 | ARG | 1 | 0.900 | 0.927 | 20.952 | 28.316 | 28.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 633 | MET | 0 | -0.010 | 0.000 | 25.522 | 1.000 | 1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 634 | LYS | 1 | 0.911 | 0.950 | 28.110 | 20.978 | 20.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 635 | GLU | -1 | -0.980 | -0.987 | 29.165 | -20.388 | -20.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 636 | ILE | 0 | -0.073 | -0.024 | 29.340 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 637 | PHE | 0 | -0.042 | -0.012 | 29.146 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 638 | SER | 0 | -0.015 | -0.035 | 33.886 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 639 | GLU | -1 | -0.945 | -0.984 | 35.541 | -16.920 | -16.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 640 | GLU | -1 | -0.921 | -0.958 | 35.978 | -15.474 | -15.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 641 | GLU | -1 | -0.838 | -0.896 | 34.136 | -17.620 | -17.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 642 | TYR | 0 | 0.005 | -0.001 | 28.006 | -0.545 | -0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 643 | GLU | -1 | -0.960 | -0.963 | 31.376 | -17.600 | -17.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 644 | VAL | 0 | -0.023 | -0.017 | 32.316 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 645 | MET | 0 | -0.062 | -0.029 | 28.944 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 646 | SER | 0 | -0.043 | -0.039 | 27.507 | -1.170 | -1.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 647 | ALA | 0 | -0.004 | 0.002 | 27.045 | -0.845 | -0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 648 | ASP | -1 | -0.847 | -0.923 | 24.961 | -23.966 | -23.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 649 | ARG | 1 | 0.882 | 0.944 | 20.676 | 25.649 | 25.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 650 | LYS | 1 | 0.981 | 0.986 | 23.036 | 19.733 | 19.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 651 | GLU | -1 | -0.819 | -0.895 | 25.588 | -21.615 | -21.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 652 | LEU | 0 | 0.008 | 0.008 | 18.424 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 653 | ILE | 0 | -0.028 | -0.020 | 20.654 | -1.187 | -1.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 654 | LYS | 1 | 0.791 | 0.879 | 21.809 | 21.077 | 21.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 655 | GLU | -1 | -0.801 | -0.877 | 20.960 | -26.057 | -26.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 656 | ILE | 0 | 0.035 | 0.014 | 16.393 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 657 | SER | 0 | -0.018 | -0.008 | 19.438 | -0.717 | -0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 658 | HIS | 0 | -0.011 | 0.012 | 21.701 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 659 | ARG | 1 | 0.858 | 0.905 | 18.910 | 26.872 | 26.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 660 | VAL | 0 | -0.035 | -0.017 | 16.860 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 661 | SER | 0 | -0.056 | -0.040 | 19.181 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 662 | ALA | 0 | 0.000 | 0.001 | 22.794 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 663 | ILE | 0 | 0.014 | 0.007 | 16.830 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 664 | LYS | 1 | 0.918 | 0.956 | 17.454 | 33.281 | 33.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 665 | VAL | 0 | -0.061 | -0.012 | 21.337 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 666 | LEU | 0 | 0.040 | 0.019 | 23.560 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 667 | VAL | 0 | 0.015 | 0.024 | 19.107 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 668 | ARG | 1 | 0.912 | 0.982 | 22.500 | 24.482 | 24.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 669 | ASP | -1 | -0.877 | -0.952 | 24.558 | -21.377 | -21.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 670 | MET | 0 | -0.002 | 0.050 | 21.654 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 671 | THR | 0 | -0.085 | -0.056 | 23.529 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 672 | GLU | -1 | -0.811 | -0.894 | 25.900 | -19.268 | -19.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 673 | ALA | 0 | 0.022 | 0.012 | 29.335 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 674 | ARG | 1 | 0.900 | 0.943 | 22.176 | 26.293 | 26.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 675 | LYS | 1 | 0.768 | 0.879 | 29.150 | 19.876 | 19.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 676 | VAL | 0 | 0.000 | -0.006 | 30.583 | 0.586 | 0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 677 | ALA | 0 | 0.010 | 0.002 | 31.926 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 678 | ASN | 0 | -0.021 | -0.010 | 28.561 | 0.519 | 0.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 679 | HIS | 0 | -0.008 | -0.004 | 33.030 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 680 | LYS | 1 | 0.920 | 0.992 | 36.004 | 16.398 | 16.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 681 | GLU | -1 | -0.889 | -0.933 | 38.401 | -14.685 | -14.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 682 | ASN | 0 | -0.013 | -0.001 | 41.033 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 683 | PHE | 0 | 0.067 | 0.027 | 38.060 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 684 | LYS | 1 | 0.922 | 0.953 | 38.125 | 13.998 | 13.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 685 | GLU | -1 | -0.870 | -0.951 | 39.562 | -15.169 | -15.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 686 | LYS | 1 | 0.859 | 0.925 | 34.472 | 16.947 | 16.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 687 | ALA | 0 | 0.021 | 0.019 | 34.818 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 688 | PHE | 0 | 0.022 | -0.002 | 35.125 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 689 | ALA | 0 | 0.014 | 0.022 | 35.407 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 690 | TYR | 0 | -0.030 | -0.043 | 27.854 | -0.916 | -0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 618 | A | 691 | GLU | -1 | -0.792 | -0.882 | 31.708 | -19.308 | -19.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 619 | A | 692 | GLU | -1 | -0.861 | -0.953 | 33.366 | -16.716 | -16.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 620 | A | 693 | THR | 0 | -0.108 | -0.064 | 32.969 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 621 | A | 694 | VAL | 0 | -0.048 | -0.019 | 27.170 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 622 | A | 695 | ARG | 1 | 0.896 | 0.929 | 27.653 | 19.533 | 19.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 623 | A | 696 | PRO | 0 | 0.017 | 0.010 | 27.581 | -0.739 | -0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 624 | A | 697 | TYR | 0 | 0.023 | 0.009 | 25.126 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 625 | A | 698 | LEU | 0 | -0.050 | -0.025 | 22.976 | -1.087 | -1.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 626 | A | 699 | GLU | -1 | -0.841 | -0.941 | 22.289 | -25.929 | -25.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 627 | A | 700 | SER | 0 | -0.053 | -0.012 | 23.524 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 628 | A | 701 | ILE | 0 | -0.035 | -0.039 | 19.004 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 629 | A | 702 | ARG | 1 | 0.808 | 0.892 | 18.635 | 28.425 | 28.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 630 | A | 703 | ASP | -1 | -0.830 | -0.914 | 18.986 | -26.411 | -26.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 631 | A | 704 | HIS | 0 | 0.013 | 0.025 | 19.791 | -0.916 | -0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 632 | A | 705 | ILE | 0 | -0.025 | -0.017 | 13.784 | -1.317 | -1.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 633 | A | 706 | ASP | -1 | -0.708 | -0.852 | 15.302 | -33.993 | -33.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 634 | A | 707 | HIS | 1 | 0.819 | 0.904 | 17.163 | 26.798 | 26.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 635 | A | 708 | LEU | 0 | 0.021 | 0.004 | 14.319 | -0.873 | -0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 636 | A | 709 | GLU | -1 | -0.877 | -0.951 | 11.992 | -42.153 | -42.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 637 | A | 710 | MET | 0 | -0.081 | -0.037 | 13.547 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 638 | A | 711 | GLU | -1 | -0.907 | -0.953 | 15.989 | -30.777 | -30.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 639 | A | 712 | ILE | 0 | -0.079 | -0.046 | 10.084 | -0.843 | -0.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 640 | A | 713 | ASP | -1 | -0.829 | -0.906 | 10.437 | -48.849 | -48.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 641 | A | 714 | ASP | -1 | -0.774 | -0.871 | 9.263 | -53.376 | -53.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 642 | A | 715 | GLU | -1 | -0.892 | -0.927 | 6.961 | -62.608 | -62.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 643 | A | 716 | ILE | 0 | -0.135 | -0.071 | 4.954 | -14.094 | -14.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 644 | A | 717 | TRP | 0 | 0.069 | 0.023 | 5.616 | -4.021 | -4.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 647 | A | 720 | PRO | 0 | -0.008 | -0.006 | 7.074 | 0.873 | 0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 648 | A | 721 | LYS | 1 | 0.933 | 0.974 | 8.964 | 48.496 | 48.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 649 | A | 722 | TYR | 0 | 0.073 | 0.025 | 11.785 | 0.735 | 0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 650 | A | 723 | ARG | 1 | 0.886 | 0.940 | 11.082 | 41.746 | 41.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 651 | A | 724 | GLU | -1 | -0.749 | -0.856 | 9.506 | -52.769 | -52.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 652 | A | 725 | LEU | 0 | -0.085 | -0.044 | 12.603 | 0.820 | 0.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 653 | A | 726 | LEU | 0 | -0.035 | -0.010 | 15.130 | 1.633 | 1.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 654 | A | 727 | PHE | 0 | -0.039 | -0.018 | 17.086 | 1.986 | 1.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 655 | A | 728 | THR | -1 | -0.926 | -0.954 | 13.095 | -38.215 | -38.215 | 0.000 | 0.000 | 0.000 | 0.000 |