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: XNZ1Q
Calculation Name: 3NY9-A-Xray44
Preferred Name: Beta-2 adrenergic receptor
Target Type: SINGLE PROTEIN
Ligand Name: cholesterol | ethyl 4-({(2s)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-methyl-1-benzofuran-2-carboxylate | (2r)-2,3-dihydroxypropyl (9z)-octadec-9-enoate
Ligand 3-letter code: CLR | JSZ | OLC
Ligand of Interest (LOI): JSZ
Structure Source: PDB
PDB ID: 3NY9
Chain ID: A
ChEMBL ID: CHEMBL210
UniProt ID: P07550
Base Structure: X-ray
Registration Date: 2019-02-27
Reference:
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptHL |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 1.20190208 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 438 |
| LigandResidueName | JSZ |
| LigandFragmentNumber | 438 |
| LigandCharge | JSZ=1 |
| Software | ABINIT-MP 7.2 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7664216.24702 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7486515.8947 |
| FMO2-HF: Total energy | -177700.35232 |
| FMO2-MP2: Total energy | -178213.465256 |
3D Structure
Ligand structure
JSZ
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. |
| -207.567 | -177.819 | 99.860 | -47.191 | -82.424 | 0.244 |
Interactive mode: IFIE and PIEDA for fragment #438(A:1203:JSZ)
Summations of interaction energy for
fragment #438(A:1203:JSZ)
| 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. |
| -207.567 | -177.819 | 99.86 | -47.191 | -82.424 | -0.244 |
Interaction energy analysis for fragmet #438(A:1203:JSZ)
| 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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | A | 32 | TRP | 0 | 0.054 | 0.015 | 17.476 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 2 | A | 33 | VAL | 0 | 0.035 | 0.001 | 16.904 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 3 | A | 34 | VAL | 0 | 0.050 | 0.025 | 18.027 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 4 | A | 35 | GLY | 0 | 0.001 | 0.002 | 19.663 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 36 | MET | 0 | 0.015 | 0.005 | 14.321 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 37 | GLY | 0 | 0.091 | 0.056 | 15.659 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 38 | ILE | 0 | -0.005 | 0.015 | 16.722 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 39 | VAL | 0 | -0.006 | -0.005 | 15.037 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 40 | MET | 0 | -0.019 | -0.017 | 9.939 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 41 | SER | 0 | -0.013 | -0.016 | 13.799 | -0.907 | -0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 42 | LEU | 0 | -0.040 | -0.032 | 16.258 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 43 | ILE | 0 | -0.014 | 0.005 | 11.724 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 44 | VAL | 0 | 0.026 | 0.018 | 11.908 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 45 | LEU | 0 | 0.009 | 0.005 | 13.979 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 46 | ALA | 0 | 0.001 | 0.011 | 16.210 | 0.559 | 0.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 47 | ILE | 0 | -0.015 | 0.001 | 10.078 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 48 | VAL | 0 | 0.018 | 0.006 | 14.171 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 49 | PHE | 0 | -0.033 | -0.012 | 16.134 | 0.711 | 0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 50 | GLY | 0 | 0.033 | 0.006 | 18.099 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 51 | ASN | 0 | -0.014 | -0.037 | 13.412 | 1.290 | 1.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 52 | VAL | 0 | 0.038 | 0.022 | 17.173 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 53 | LEU | 0 | -0.005 | 0.047 | 19.728 | 0.796 | 0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 54 | VAL | 0 | -0.033 | -0.021 | 19.112 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 55 | ILE | 0 | 0.000 | -0.004 | 16.945 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 56 | THR | 0 | -0.016 | -0.043 | 21.174 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 57 | ALA | 0 | -0.029 | -0.014 | 24.420 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 58 | ILE | 0 | -0.062 | -0.038 | 22.193 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 59 | ALA | 0 | -0.029 | -0.013 | 25.007 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 60 | LYS | 1 | 0.926 | 0.988 | 26.757 | 9.774 | 9.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 61 | PHE | 0 | 0.029 | 0.015 | 29.307 | 0.431 | 0.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 62 | GLU | -1 | -0.838 | -0.929 | 30.220 | -9.210 | -9.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 63 | ARG | 1 | 0.854 | 0.944 | 31.617 | 8.652 | 8.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 64 | LEU | 0 | -0.021 | -0.010 | 27.134 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 65 | GLN | 0 | 0.059 | 0.045 | 26.903 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 66 | THR | 0 | -0.060 | -0.041 | 26.582 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 67 | VAL | 0 | 0.038 | 0.009 | 23.001 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 68 | THR | 0 | 0.009 | 0.001 | 21.444 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 69 | ASN | 0 | 0.038 | 0.009 | 20.992 | -0.852 | -0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 70 | TYR | 0 | -0.019 | 0.015 | 21.464 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 71 | PHE | 0 | 0.018 | 0.003 | 17.236 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 72 | ILE | 0 | 0.001 | 0.003 | 16.626 | -0.793 | -0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 73 | THR | 0 | 0.009 | -0.003 | 17.270 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 74 | SER | 0 | -0.022 | 0.005 | 13.686 | -0.741 | -0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 75 | LEU | 0 | -0.001 | -0.005 | 11.541 | -0.907 | -0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 76 | ALA | 0 | 0.048 | 0.020 | 13.019 | -1.214 | -1.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 77 | CYS | 0 | -0.039 | -0.019 | 14.036 | -0.486 | -0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 78 | ALA | 0 | 0.004 | 0.006 | 9.473 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 79 | ASP | -1 | -0.812 | -0.878 | 9.353 | -28.298 | -28.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 80 | LEU | 0 | -0.039 | -0.020 | 10.692 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 81 | VAL | 0 | -0.011 | -0.008 | 9.762 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 82 | MET | 0 | 0.024 | 0.028 | 3.078 | -2.795 | -2.328 | 0.024 | -0.152 | -0.339 | 0.001 |
| 52 | A | 83 | GLY | 0 | 0.008 | -0.003 | 8.119 | -1.524 | -1.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 84 | LEU | 0 | -0.033 | -0.030 | 10.868 | 0.598 | 0.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 85 | ALA | 0 | -0.006 | -0.013 | 10.307 | 0.535 | 0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 86 | VAL | 0 | 0.004 | 0.015 | 4.326 | -1.079 | -0.933 | -0.001 | -0.012 | -0.133 | 0.000 |
| 56 | A | 87 | VAL | 0 | 0.016 | 0.012 | 6.488 | -1.758 | -1.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 88 | PRO | 0 | 0.007 | 0.015 | 7.949 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 89 | PHE | 0 | 0.012 | -0.008 | 7.570 | 1.548 | 1.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 90 | GLY | 0 | 0.054 | 0.033 | 5.463 | -1.823 | -1.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 91 | ALA | 0 | -0.023 | -0.033 | 6.111 | 1.429 | 1.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 92 | ALA | 0 | -0.008 | -0.001 | 9.656 | 1.668 | 1.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 93 | HIS | 0 | -0.007 | 0.009 | 5.041 | 4.166 | 4.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 94 | ILE | 0 | -0.033 | -0.016 | 6.851 | 1.810 | 1.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 95 | LEU | 0 | -0.072 | -0.049 | 10.078 | 1.951 | 1.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 96 | MET | 0 | -0.031 | -0.008 | 12.767 | 1.386 | 1.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 97 | LYS | 1 | 0.875 | 0.948 | 11.988 | 19.121 | 19.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 98 | MET | 0 | 0.041 | 0.031 | 11.705 | 0.927 | 0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 99 | TRP | 0 | -0.040 | -0.005 | 6.834 | -1.902 | -1.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 100 | THR | 0 | 0.004 | -0.014 | 10.939 | 1.860 | 1.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 101 | PHE | 0 | -0.061 | -0.037 | 10.566 | 1.299 | 1.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 102 | GLY | 0 | 0.105 | 0.075 | 13.538 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 103 | ASN | 0 | 0.102 | 0.032 | 11.724 | -3.100 | -3.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 104 | PHE | 0 | -0.024 | 0.001 | 11.174 | -1.628 | -1.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 105 | TRP | 0 | 0.027 | 0.000 | 9.902 | -1.133 | -1.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 191 | CYS | 0 | 0.044 | 0.042 | 6.466 | -4.239 | -4.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 107 | GLU | -1 | -0.765 | -0.889 | 6.401 | -31.920 | -31.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 108 | PHE | 0 | -0.064 | -0.037 | 7.480 | -2.925 | -2.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 109 | TRP | 0 | -0.038 | -0.021 | 2.422 | -7.772 | -6.902 | 2.443 | -0.836 | -2.478 | -0.010 |
| 79 | A | 110 | THR | 0 | 0.016 | -0.006 | 2.257 | -9.462 | -9.461 | 1.964 | -0.402 | -1.563 | -0.002 |
| 80 | A | 111 | SER | 0 | -0.035 | -0.032 | 3.946 | -3.946 | -3.772 | 0.000 | 0.021 | -0.196 | 0.000 |
| 81 | A | 112 | ILE | 0 | -0.024 | -0.011 | 6.900 | 1.513 | 1.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 113 | ASP | -1 | -0.752 | -0.820 | 1.623 | -148.613 | -154.524 | 32.861 | -15.666 | -11.284 | -0.167 |
| 83 | A | 114 | VAL | 0 | 0.029 | -0.005 | 2.160 | -4.603 | -1.205 | 5.484 | -2.053 | -6.828 | 0.004 |
| 84 | A | 115 | LEU | 0 | -0.001 | 0.019 | 3.206 | 2.905 | 4.221 | 0.077 | -0.324 | -1.069 | -0.005 |
| 85 | A | 116 | CYS | 0 | -0.033 | -0.009 | 5.806 | 5.162 | 5.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 117 | VAL | 0 | 0.013 | 0.016 | 2.165 | 2.917 | 4.154 | 3.915 | -1.244 | -3.908 | 0.001 |
| 87 | A | 118 | THR | 0 | 0.029 | -0.001 | 2.483 | 4.147 | 5.618 | 0.782 | -0.667 | -1.585 | -0.007 |
| 88 | A | 119 | ALA | 0 | 0.021 | 0.007 | 4.300 | 3.395 | 3.462 | 0.001 | -0.025 | -0.043 | 0.000 |
| 89 | A | 120 | SER | 0 | -0.009 | 0.037 | 7.282 | 3.595 | 3.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 121 | ILE | 0 | -0.009 | 0.006 | 5.169 | 2.553 | 2.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 122 | TRP | 0 | 0.030 | 0.016 | 7.038 | 2.997 | 2.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 123 | THR | 0 | -0.030 | -0.062 | 9.970 | 1.999 | 1.999 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 124 | LEU | 0 | -0.051 | -0.018 | 10.039 | 1.504 | 1.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 125 | CYS | 0 | 0.004 | -0.004 | 11.650 | 1.313 | 1.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 126 | VAL | 0 | -0.006 | 0.006 | 13.423 | 1.064 | 1.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 127 | ILE | 0 | -0.032 | -0.012 | 15.610 | 0.957 | 0.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 128 | ALA | 0 | -0.027 | -0.028 | 16.384 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 129 | VAL | 0 | 0.018 | 0.008 | 17.352 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 130 | ASP | -1 | -0.790 | -0.904 | 19.553 | -10.389 | -10.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 131 | ARG | 1 | 0.799 | 0.889 | 21.312 | 11.236 | 11.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 132 | TYR | 0 | 0.049 | 0.021 | 22.440 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 133 | PHE | 0 | 0.013 | 0.000 | 22.285 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 134 | ALA | 0 | -0.011 | 0.009 | 25.829 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 135 | ILE | 0 | -0.061 | -0.023 | 26.837 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 136 | THR | 0 | -0.022 | -0.006 | 27.912 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 137 | SER | 0 | -0.058 | 0.002 | 30.301 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 138 | PRO | 0 | 0.040 | -0.008 | 32.153 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 139 | PHE | 0 | -0.019 | 0.011 | 33.191 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 140 | LYS | 1 | 0.904 | 0.960 | 31.917 | 7.646 | 7.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 141 | TYR | 0 | -0.020 | -0.024 | 29.095 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 142 | GLN | 0 | -0.018 | 0.000 | 28.966 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 143 | SER | 0 | -0.038 | -0.029 | 24.842 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 144 | LEU | 0 | 0.059 | 0.025 | 26.929 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 145 | LEU | 0 | -0.051 | -0.007 | 22.223 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 146 | THR | 0 | 0.045 | 0.016 | 26.522 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 147 | LYS | 1 | 0.944 | 0.949 | 25.953 | 9.328 | 9.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 148 | ASN | 0 | 0.043 | 0.007 | 24.970 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 149 | LYS | 1 | 0.977 | 0.993 | 24.527 | 9.024 | 9.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 150 | ALA | 0 | 0.027 | 0.014 | 21.568 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 151 | ARG | 1 | 0.957 | 0.978 | 20.185 | 10.251 | 10.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 152 | VAL | 0 | 0.024 | 0.025 | 20.040 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 153 | ILE | 0 | 0.002 | 0.003 | 16.690 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 154 | ILE | 0 | 0.006 | 0.009 | 15.449 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 155 | LEU | 0 | 0.045 | 0.018 | 14.834 | -0.913 | -0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 156 | MET | 0 | -0.006 | 0.004 | 15.693 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 157 | VAL | 0 | 0.000 | 0.011 | 10.592 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 158 | TRP | 0 | -0.008 | 0.007 | 10.851 | -1.485 | -1.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 159 | ILE | 0 | 0.018 | 0.017 | 11.420 | -0.953 | -0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 160 | VAL | 0 | 0.002 | -0.006 | 10.617 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 161 | SER | 0 | -0.034 | -0.057 | 6.976 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 162 | GLY | 0 | 0.024 | 0.009 | 7.534 | -1.992 | -1.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 163 | LEU | 0 | -0.044 | -0.022 | 10.093 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 164 | THR | 0 | -0.028 | -0.032 | 6.509 | -1.159 | -1.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 165 | SER | 0 | -0.010 | 0.010 | 5.059 | -1.911 | -1.827 | -0.001 | -0.002 | -0.080 | 0.000 |
| 135 | A | 166 | PHE | 0 | 0.039 | 0.002 | 6.754 | -1.445 | -1.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 167 | LEU | 0 | -0.013 | 0.007 | 10.264 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 168 | PRO | 0 | -0.039 | -0.028 | 7.502 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 169 | ILE | 0 | -0.005 | 0.005 | 5.576 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 170 | GLN | 0 | -0.001 | -0.007 | 9.275 | 1.757 | 1.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 171 | MET | 0 | -0.049 | -0.014 | 12.553 | 1.294 | 1.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 172 | HIS | 0 | -0.017 | -0.008 | 11.434 | 1.454 | 1.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 173 | TRP | 0 | 0.007 | 0.003 | 10.233 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 174 | TYR | 0 | -0.013 | 0.002 | 5.949 | 0.948 | 0.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 175 | ARG | 1 | 0.910 | 0.977 | 6.442 | 20.271 | 20.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 176 | ALA | 0 | -0.015 | 0.024 | 7.365 | 1.524 | 1.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 177 | THR | 0 | 0.017 | -0.011 | 9.241 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 178 | HIS | 0 | 0.047 | 0.031 | 7.979 | 1.646 | 1.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 179 | GLN | 0 | 0.007 | -0.020 | 13.102 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 180 | GLU | -1 | -0.949 | -0.984 | 11.922 | -20.135 | -20.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 181 | ALA | 0 | -0.014 | 0.008 | 9.542 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 182 | ILE | 0 | 0.001 | -0.012 | 11.268 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 183 | ASN | 0 | -0.001 | 0.000 | 14.173 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 190 | CYS | 0 | -0.109 | -0.020 | 10.448 | -1.680 | -1.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 185 | TYR | 0 | -0.008 | -0.003 | 7.870 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 186 | ALA | 0 | -0.027 | -0.015 | 13.286 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 187 | GLU | -1 | -0.867 | -0.896 | 14.737 | -15.910 | -15.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 188 | GLU | -1 | -0.876 | -0.956 | 13.628 | -18.351 | -18.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 189 | THR | 0 | -0.106 | -0.070 | 13.249 | -1.331 | -1.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 192 | ASP | -1 | -0.883 | -0.955 | 5.410 | -35.653 | -35.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 193 | PHE | 0 | -0.018 | -0.026 | 2.097 | -4.165 | -2.030 | 6.034 | -1.812 | -6.358 | -0.009 |
| 161 | A | 194 | PHE | 0 | 0.027 | 0.015 | 3.490 | -2.029 | -1.427 | 0.020 | -0.214 | -0.408 | -0.001 |
| 162 | A | 195 | THR | 0 | -0.004 | -0.019 | 2.338 | -4.599 | -2.623 | 1.893 | -1.235 | -2.633 | -0.015 |
| 163 | A | 196 | ASN | 0 | -0.045 | -0.034 | 4.773 | 1.988 | 2.072 | -0.001 | -0.007 | -0.076 | 0.000 |
| 164 | A | 197 | GLN | 0 | 0.072 | 0.005 | 4.883 | -1.435 | -1.350 | -0.001 | -0.003 | -0.081 | 0.000 |
| 165 | A | 198 | ALA | 0 | 0.006 | 0.018 | 6.525 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 199 | TYR | 0 | 0.053 | 0.025 | 2.754 | -1.526 | 0.345 | 0.213 | -0.481 | -1.603 | -0.002 |
| 167 | A | 200 | ALA | 0 | 0.026 | 0.029 | 2.511 | -0.013 | 1.456 | 1.996 | -1.312 | -2.153 | 0.010 |
| 168 | A | 201 | ILE | 0 | -0.003 | 0.008 | 3.207 | 6.876 | 6.925 | 0.251 | 0.610 | -0.910 | -0.001 |
| 169 | A | 202 | ALA | 0 | -0.012 | -0.013 | 5.970 | 0.576 | 0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 203 | SER | 0 | 0.022 | 0.003 | 2.102 | -10.414 | -7.684 | 3.626 | -2.523 | -3.833 | 0.017 |
| 171 | A | 204 | SER | 0 | 0.039 | 0.029 | 2.507 | -7.782 | -5.125 | 1.163 | -1.334 | -2.487 | 0.000 |
| 172 | A | 205 | ILE | 0 | -0.022 | -0.009 | 4.472 | -3.377 | -3.082 | 0.001 | -0.043 | -0.254 | 0.000 |
| 173 | A | 206 | VAL | 0 | -0.006 | -0.002 | 6.297 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 207 | SER | 0 | -0.030 | -0.032 | 2.245 | -3.653 | -2.461 | 3.242 | -1.741 | -2.694 | -0.009 |
| 175 | A | 208 | PHE | 0 | 0.005 | -0.006 | 3.380 | -1.913 | -1.207 | 0.009 | -0.123 | -0.591 | 0.000 |
| 176 | A | 209 | TYR | 0 | -0.001 | -0.019 | 4.972 | 0.619 | 0.731 | -0.001 | -0.004 | -0.107 | 0.000 |
| 177 | A | 210 | VAL | 0 | 0.004 | 0.007 | 8.498 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 211 | PRO | 0 | -0.005 | 0.006 | 7.340 | 0.951 | 0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 212 | LEU | 0 | 0.029 | 0.018 | 8.745 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 213 | VAL | 0 | -0.009 | -0.015 | 10.438 | 0.774 | 0.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 214 | ILE | 0 | -0.003 | 0.003 | 13.150 | 0.812 | 0.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 215 | MET | 0 | 0.026 | 0.021 | 12.548 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 216 | VAL | 0 | -0.016 | -0.009 | 14.103 | 0.596 | 0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 217 | PHE | 0 | -0.006 | -0.001 | 16.541 | 0.692 | 0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 218 | VAL | 0 | -0.016 | -0.019 | 18.094 | 0.573 | 0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 219 | TYR | 0 | 0.005 | -0.005 | 18.285 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 220 | SER | 0 | -0.044 | -0.013 | 20.218 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 221 | ARG | 1 | 0.991 | 1.003 | 22.373 | 10.436 | 10.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 222 | VAL | 0 | -0.004 | 0.005 | 22.268 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 223 | PHE | 0 | -0.018 | -0.021 | 21.909 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 224 | GLN | 0 | -0.047 | -0.024 | 26.088 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 225 | GLU | -1 | -0.820 | -0.900 | 27.837 | -8.169 | -8.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 226 | ALA | 0 | 0.009 | -0.004 | 28.674 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 227 | LYS | 1 | 0.860 | 0.927 | 30.462 | 8.492 | 8.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 228 | ARG | 1 | 0.888 | 0.939 | 32.311 | 8.135 | 8.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 229 | GLN | 0 | -0.022 | -0.030 | 31.403 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 230 | LEU | 0 | -0.052 | 0.002 | 34.425 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 1002 | ASN | 0 | 0.014 | -0.001 | 36.803 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 1003 | ILE | 0 | 0.058 | 0.012 | 40.439 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 1004 | PHE | 0 | 0.053 | 0.038 | 41.731 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 1005 | GLU | -1 | -0.809 | -0.921 | 35.990 | -7.926 | -7.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 1006 | MET | 0 | -0.069 | -0.001 | 39.750 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 1007 | LEU | 0 | 0.034 | 0.014 | 41.488 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 1008 | ARG | 1 | 0.899 | 0.989 | 38.850 | 7.389 | 7.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 1009 | ILE | 0 | -0.078 | -0.049 | 36.966 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 1010 | ASP | -1 | -0.897 | -0.935 | 40.540 | -6.733 | -6.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 1011 | GLU | -1 | -0.752 | -0.852 | 43.873 | -6.013 | -6.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 1012 | GLY | 0 | -0.073 | -0.026 | 42.603 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 1013 | LEU | 0 | 0.002 | -0.016 | 42.137 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 1014 | ARG | 1 | 0.877 | 0.958 | 44.014 | 6.391 | 6.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 1015 | LEU | 0 | 0.041 | 0.016 | 43.934 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 1016 | LYS | 1 | 0.980 | 1.002 | 48.069 | 5.991 | 5.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 1017 | ILE | 0 | -0.025 | -0.001 | 51.030 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 1018 | TYR | 0 | -0.045 | -0.027 | 49.995 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 1019 | LYS | 1 | 0.953 | 0.982 | 53.204 | 5.442 | 5.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 1020 | ASP | -1 | -0.767 | -0.882 | 52.787 | -5.644 | -5.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 1021 | THR | 0 | -0.041 | -0.039 | 51.455 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 1022 | GLU | -1 | -0.893 | -0.939 | 54.248 | -5.336 | -5.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 1023 | GLY | 0 | -0.051 | -0.012 | 56.853 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 1024 | TYR | 0 | -0.032 | -0.012 | 58.106 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 1025 | TYR | 0 | -0.020 | -0.017 | 56.913 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 1026 | THR | 0 | -0.004 | 0.002 | 52.141 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 1027 | ILE | 0 | -0.023 | -0.017 | 51.391 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 1028 | GLY | 0 | 0.061 | 0.028 | 48.269 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 1029 | ILE | 0 | -0.058 | -0.040 | 43.849 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 1030 | GLY | 0 | 0.035 | 0.008 | 47.506 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 1031 | HIS | 0 | -0.006 | 0.007 | 50.486 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 1032 | LEU | 0 | -0.006 | -0.009 | 53.185 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 1033 | LEU | 0 | 0.005 | 0.001 | 56.144 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 1034 | THR | 0 | 0.000 | -0.017 | 58.871 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 1035 | LYS | 1 | 0.971 | 0.989 | 61.430 | 4.731 | 4.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 1036 | SER | 0 | -0.026 | 0.003 | 63.533 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 1037 | PRO | 0 | 0.081 | 0.028 | 63.861 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 1038 | SER | 0 | 0.002 | 0.004 | 64.943 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 1039 | LEU | 0 | 0.047 | 0.012 | 59.044 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 1040 | ASN | 0 | 0.040 | 0.008 | 62.165 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 1041 | ALA | 0 | 0.018 | 0.021 | 64.761 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 1042 | ALA | 0 | 0.011 | 0.002 | 59.698 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 1043 | LYS | 1 | 0.928 | 0.947 | 58.980 | 5.157 | 5.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 1044 | SER | 0 | 0.000 | 0.012 | 61.193 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 1045 | GLU | -1 | -0.849 | -0.915 | 61.148 | -4.795 | -4.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 1046 | LEU | 0 | -0.005 | 0.002 | 54.687 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 1047 | ASP | -1 | -0.785 | -0.877 | 58.418 | -5.177 | -5.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 1048 | LYS | 1 | 0.807 | 0.891 | 60.467 | 4.779 | 4.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 1049 | ALA | 0 | -0.030 | -0.003 | 57.453 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 1050 | ILE | 0 | -0.068 | -0.028 | 53.603 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 1051 | GLY | 0 | 0.009 | 0.015 | 56.852 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 1052 | ARG | 1 | 0.808 | 0.883 | 52.825 | 5.651 | 5.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 1053 | ASN | 0 | 0.045 | 0.022 | 59.579 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 1054 | THR | 0 | -0.048 | -0.050 | 55.734 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 1055 | ASN | 0 | -0.071 | -0.041 | 56.067 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 1056 | GLY | 0 | -0.027 | -0.012 | 56.441 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 1057 | VAL | 0 | -0.022 | -0.024 | 50.605 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 1058 | ILE | 0 | -0.001 | 0.012 | 49.862 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 1059 | THR | 0 | 0.008 | -0.024 | 46.680 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 1060 | LYS | 1 | 0.948 | 0.948 | 38.330 | 7.558 | 7.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 1061 | ASP | -1 | -0.840 | -0.919 | 44.856 | -6.633 | -6.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 1062 | GLU | -1 | -0.800 | -0.868 | 46.275 | -5.795 | -5.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 1063 | ALA | 0 | 0.001 | 0.002 | 46.723 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 1064 | GLU | -1 | -0.968 | -0.981 | 43.044 | -6.732 | -6.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 1065 | LYS | 1 | 0.966 | 0.969 | 46.522 | 6.087 | 6.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 1066 | LEU | 0 | 0.036 | 0.042 | 49.676 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 1067 | PHE | 0 | 0.000 | 0.019 | 43.760 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 1068 | ASN | 0 | 0.003 | -0.017 | 45.953 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 1069 | GLN | 0 | 0.009 | 0.012 | 49.225 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 1070 | ASP | -1 | -0.835 | -0.912 | 51.316 | -5.529 | -5.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 1071 | VAL | 0 | -0.052 | -0.032 | 47.380 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 1072 | ASP | -1 | -0.909 | -0.952 | 50.758 | -5.531 | -5.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 1073 | ALA | 0 | -0.048 | -0.019 | 52.983 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 1074 | ALA | 0 | 0.044 | 0.024 | 52.728 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 1075 | VAL | 0 | -0.006 | -0.008 | 50.951 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 1076 | ARG | 1 | 0.935 | 0.952 | 54.155 | 5.200 | 5.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 1077 | GLY | 0 | 0.008 | 0.000 | 57.488 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 1078 | ILE | 0 | -0.032 | -0.023 | 53.580 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 1079 | LEU | 0 | -0.034 | -0.019 | 55.478 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 1080 | ARG | 1 | 0.969 | 1.001 | 59.296 | 4.729 | 4.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 1081 | ASN | 0 | 0.007 | 0.004 | 61.189 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 1082 | ALA | 0 | 0.036 | 0.010 | 62.408 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 1083 | LYS | 1 | 0.931 | 0.959 | 62.850 | 4.569 | 4.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 1084 | LEU | 0 | -0.019 | -0.017 | 57.584 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 1085 | LYS | 1 | 0.967 | 1.006 | 57.837 | 4.657 | 4.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 1086 | PRO | 0 | 0.024 | 0.016 | 57.926 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 1087 | VAL | 0 | 0.001 | -0.006 | 54.661 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 1088 | TYR | 0 | 0.051 | 0.013 | 50.233 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 1089 | ASP | -1 | -0.908 | -0.950 | 52.665 | -5.271 | -5.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 1090 | SER | 0 | -0.095 | -0.045 | 53.220 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 1091 | LEU | 0 | -0.064 | -0.032 | 49.618 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 1092 | ASP | -1 | -0.784 | -0.895 | 45.069 | -6.205 | -6.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 1093 | ALA | 0 | 0.005 | -0.021 | 43.468 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 1094 | VAL | 0 | 0.001 | 0.011 | 40.901 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 1095 | ARG | 1 | 0.869 | 0.929 | 43.705 | 6.249 | 6.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 1096 | ARG | 1 | 0.900 | 0.968 | 46.891 | 5.748 | 5.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 1097 | ALA | 0 | 0.018 | 0.013 | 44.486 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 1098 | ALA | 0 | 0.011 | 0.005 | 46.276 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 1099 | LEU | 0 | 0.000 | -0.003 | 47.500 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 1100 | ILE | 0 | 0.008 | 0.012 | 48.288 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 1101 | ASN | 0 | -0.030 | -0.035 | 45.446 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 1102 | MET | 0 | -0.003 | -0.004 | 49.070 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 1103 | VAL | 0 | -0.006 | -0.004 | 52.252 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 1104 | PHE | 0 | -0.003 | 0.003 | 49.954 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 1105 | GLN | 0 | 0.036 | 0.030 | 51.808 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 1106 | MET | 0 | -0.071 | -0.039 | 53.563 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 1107 | GLY | 0 | 0.047 | 0.050 | 56.652 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 1108 | GLU | -1 | -0.929 | -0.980 | 58.557 | -5.019 | -5.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 1109 | THR | 0 | -0.019 | -0.022 | 59.939 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 1110 | GLY | 0 | 0.029 | 0.025 | 60.710 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 1111 | VAL | 0 | 0.026 | 0.017 | 55.849 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 1112 | ALA | 0 | -0.024 | -0.018 | 58.698 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 1113 | GLY | 0 | 0.000 | 0.001 | 61.467 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 1114 | PHE | 0 | -0.026 | -0.002 | 56.997 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 1115 | THR | 0 | -0.025 | -0.030 | 59.876 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 1116 | ASN | 0 | 0.026 | 0.005 | 61.335 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 1117 | SER | 0 | 0.052 | 0.013 | 56.140 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 1118 | LEU | 0 | 0.002 | 0.004 | 56.664 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 1119 | ARG | 1 | 0.927 | 0.971 | 58.273 | 4.723 | 4.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 1120 | MET | 0 | -0.033 | -0.013 | 56.346 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 1121 | LEU | 0 | -0.008 | 0.005 | 51.450 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 1122 | GLN | 0 | 0.028 | 0.023 | 53.850 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 1123 | GLN | 0 | -0.035 | -0.006 | 56.493 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 1124 | LYS | 1 | 0.943 | 0.973 | 50.439 | 5.585 | 5.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 1125 | ARG | 1 | 0.831 | 0.912 | 52.181 | 5.009 | 5.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 1126 | TRP | 0 | 0.023 | 0.000 | 48.367 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 1127 | ASP | -1 | -0.856 | -0.951 | 48.665 | -6.161 | -6.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 1128 | GLU | -1 | -0.828 | -0.900 | 51.232 | -5.223 | -5.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 1129 | ALA | 0 | 0.011 | 0.005 | 52.971 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 1130 | ALA | 0 | -0.005 | -0.012 | 50.022 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 1131 | VAL | 0 | 0.015 | 0.015 | 51.905 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 1132 | ASN | 0 | -0.027 | -0.032 | 54.440 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 1133 | LEU | 0 | -0.007 | 0.007 | 51.906 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 1134 | ALA | 0 | 0.007 | 0.014 | 52.528 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 1135 | LYS | 1 | 0.899 | 0.978 | 54.163 | 5.169 | 5.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 1136 | SER | 0 | -0.001 | -0.016 | 55.492 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 1137 | ARG | 1 | 1.005 | 0.994 | 57.561 | 4.914 | 4.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 1138 | TRP | 0 | 0.046 | 0.003 | 50.487 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 1139 | TYR | 0 | 0.029 | 0.019 | 49.668 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 1140 | ASN | 0 | -0.059 | -0.033 | 52.806 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 1141 | GLN | 0 | -0.066 | -0.020 | 54.464 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 1142 | THR | 0 | -0.004 | -0.007 | 50.083 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 1143 | PRO | 0 | 0.082 | 0.045 | 48.609 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 1144 | ASN | 0 | -0.016 | -0.028 | 44.117 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 1145 | ARG | 1 | 0.835 | 0.915 | 44.432 | 6.062 | 6.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 1146 | ALA | 0 | 0.060 | 0.045 | 46.487 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 1147 | LYS | 1 | 0.933 | 0.966 | 44.792 | 6.408 | 6.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 1148 | ARG | 1 | 0.910 | 0.978 | 40.679 | 7.043 | 7.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 1149 | VAL | 0 | 0.054 | 0.043 | 43.891 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 1150 | ILE | 0 | 0.009 | -0.001 | 46.418 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 1151 | THR | 0 | -0.047 | -0.051 | 41.715 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 1152 | THR | 0 | -0.015 | 0.007 | 42.742 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 1153 | PHE | 0 | 0.013 | -0.014 | 43.984 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 1154 | ARG | 1 | 0.912 | 0.981 | 43.159 | 6.666 | 6.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 1155 | THR | 0 | -0.011 | -0.037 | 40.770 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 1156 | GLY | 0 | 0.015 | 0.022 | 42.583 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 1157 | THR | 0 | -0.056 | -0.034 | 37.817 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 1158 | TRP | 0 | 0.059 | 0.011 | 36.312 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 1159 | ASP | -1 | -0.854 | -0.915 | 35.147 | -8.091 | -8.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 1160 | ALA | 0 | -0.020 | -0.004 | 36.394 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 1161 | TYR | 0 | -0.028 | -0.067 | 37.337 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 263 | LYS | 1 | 0.945 | 0.982 | 30.248 | 8.748 | 8.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 264 | PHE | 0 | -0.039 | -0.021 | 26.947 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 265 | CYS | 0 | -0.016 | -0.005 | 31.744 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 266 | LEU | 0 | 0.054 | 0.043 | 33.710 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 267 | LYS | 1 | 1.007 | 0.997 | 31.923 | 8.720 | 8.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 268 | GLU | -1 | -0.866 | -0.946 | 30.227 | -8.806 | -8.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 269 | HIS | 0 | -0.015 | -0.004 | 28.764 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 270 | LYS | 1 | 0.874 | 0.936 | 28.104 | 8.633 | 8.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 271 | ALA | 0 | -0.018 | -0.006 | 26.813 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 272 | LEU | 0 | 0.035 | 0.020 | 24.253 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 273 | LYS | 1 | 0.961 | 0.977 | 23.205 | 9.963 | 9.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 274 | THR | 0 | 0.008 | 0.013 | 21.836 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 275 | LEU | 0 | 0.020 | 0.032 | 19.785 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 276 | GLY | 0 | 0.061 | 0.023 | 18.482 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 277 | ILE | 0 | -0.060 | -0.021 | 18.750 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 278 | ILE | 0 | -0.014 | 0.012 | 15.109 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 279 | MET | 0 | -0.025 | -0.009 | 14.145 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 280 | GLY | 0 | -0.004 | -0.003 | 14.033 | -0.732 | -0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 281 | THR | 0 | 0.001 | -0.012 | 13.699 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 282 | PHE | 0 | 0.057 | 0.034 | 6.539 | -0.593 | -0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 283 | THR | 0 | -0.013 | -0.013 | 9.857 | -1.451 | -1.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 284 | LEU | 0 | -0.059 | -0.029 | 11.222 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 285 | CYS | 0 | -0.065 | -0.027 | 9.792 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 286 | TRP | 0 | 0.053 | 0.038 | 2.478 | -5.633 | -3.462 | 1.935 | -1.170 | -2.937 | 0.008 |
| 382 | A | 287 | LEU | 0 | -0.011 | -0.008 | 7.545 | -1.025 | -1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 288 | PRO | 0 | -0.005 | 0.003 | 9.998 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 289 | PHE | 0 | 0.049 | 0.025 | 2.298 | -2.520 | 0.352 | 1.507 | -1.004 | -3.375 | -0.005 |
| 385 | A | 290 | PHE | 0 | 0.055 | 0.015 | 2.183 | -4.756 | -2.982 | 4.946 | -1.490 | -5.230 | 0.011 |
| 386 | A | 291 | ILE | 0 | -0.032 | -0.004 | 7.156 | 1.918 | 1.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 292 | VAL | 0 | -0.013 | -0.019 | 7.667 | 1.011 | 1.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 293 | ASN | 0 | -0.001 | -0.004 | 1.943 | -10.012 | -8.995 | 5.902 | -2.355 | -4.564 | -0.007 |
| 389 | A | 294 | ILE | 0 | 0.014 | -0.002 | 4.964 | 0.274 | 0.496 | -0.001 | -0.003 | -0.219 | 0.000 |
| 390 | A | 295 | VAL | 0 | -0.036 | -0.023 | 6.409 | 1.054 | 1.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 296 | HIS | 0 | -0.020 | -0.008 | 5.008 | -0.398 | -0.303 | -0.001 | -0.004 | -0.091 | 0.000 |
| 392 | A | 297 | VAL | 0 | -0.009 | 0.005 | 4.700 | 0.076 | 0.187 | -0.001 | -0.005 | -0.105 | 0.000 |
| 393 | A | 298 | ILE | 0 | -0.056 | -0.022 | 7.355 | 1.058 | 1.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 299 | GLN | 0 | -0.017 | -0.009 | 10.992 | 0.802 | 0.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 300 | ASP | -1 | -0.858 | -0.924 | 8.967 | -17.202 | -17.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 301 | ASN | 0 | -0.007 | 0.004 | 9.759 | -1.177 | -1.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 302 | LEU | 0 | -0.016 | -0.007 | 11.532 | 0.636 | 0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 303 | ILE | 0 | -0.047 | -0.019 | 6.650 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 304 | ARG | 1 | 0.911 | 0.959 | 10.125 | 17.233 | 17.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 305 | LYS | 1 | 1.034 | 1.017 | 8.004 | 26.150 | 26.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 306 | GLU | -1 | -0.876 | -0.949 | 8.746 | -24.763 | -24.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 307 | VAL | 0 | -0.019 | -0.017 | 10.192 | -0.927 | -0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 308 | TYR | 0 | 0.010 | 0.009 | 2.252 | -5.638 | -3.634 | 0.772 | -0.779 | -1.997 | -0.004 |
| 404 | A | 309 | ILE | 0 | 0.046 | 0.015 | 4.767 | -3.947 | -3.862 | -0.001 | -0.004 | -0.081 | 0.000 |
| 405 | A | 310 | LEU | 0 | -0.008 | -0.002 | 6.139 | -2.197 | -2.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 311 | LEU | 0 | -0.008 | -0.017 | 8.218 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 312 | ASN | 0 | 0.024 | 0.013 | 1.787 | -34.329 | -37.625 | 17.418 | -7.127 | -6.996 | -0.041 |
| 408 | A | 313 | TRP | 0 | -0.004 | 0.007 | 5.080 | 0.785 | 0.941 | -0.001 | -0.004 | -0.151 | 0.000 |
| 409 | A | 314 | ILE | 0 | -0.045 | -0.009 | 7.554 | 2.436 | 2.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 315 | GLY | 0 | 0.039 | 0.018 | 5.694 | 2.014 | 2.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 316 | TYR | 0 | -0.030 | -0.041 | 2.213 | 5.077 | 8.331 | 1.391 | -1.662 | -2.984 | -0.011 |
| 412 | A | 317 | VAL | 0 | -0.022 | -0.008 | 6.572 | 2.420 | 2.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 318 | ASN | 0 | 0.028 | -0.009 | 8.892 | 3.887 | 3.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 319 | SER | 0 | -0.066 | -0.053 | 8.583 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 320 | GLY | 0 | 0.019 | 0.013 | 10.525 | 1.332 | 1.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 321 | PHE | 0 | -0.012 | -0.005 | 13.211 | 1.611 | 1.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 322 | ASN | 0 | 0.035 | 0.010 | 14.092 | 1.367 | 1.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 323 | PRO | 0 | 0.045 | 0.020 | 16.046 | 1.137 | 1.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 324 | LEU | 0 | 0.053 | 0.032 | 19.035 | 0.907 | 0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 325 | ILE | 0 | 0.017 | 0.017 | 17.261 | 1.028 | 1.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 326 | TYR | 0 | 0.003 | -0.014 | 17.930 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 327 | CYS | 0 | -0.007 | 0.000 | 22.872 | 0.645 | 0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 328 | ARG | 1 | 0.827 | 0.905 | 23.651 | 11.844 | 11.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 329 | SER | 0 | -0.049 | -0.012 | 26.303 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 330 | PRO | 0 | -0.035 | -0.028 | 27.896 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 331 | ASP | -1 | -0.920 | -0.961 | 29.506 | -9.273 | -9.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 332 | PHE | 0 | 0.042 | 0.010 | 23.394 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 333 | ARG | 1 | 0.966 | 0.986 | 27.575 | 9.680 | 9.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 334 | ILE | 0 | -0.018 | -0.010 | 29.386 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 335 | ALA | 0 | 0.012 | 0.014 | 28.117 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 336 | PHE | 0 | 0.005 | -0.011 | 22.642 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 337 | GLN | 0 | 0.001 | 0.002 | 27.975 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 338 | GLU | -1 | -0.925 | -0.965 | 31.278 | -8.563 | -8.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 339 | LEU | 0 | -0.092 | -0.041 | 26.632 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 340 | LEU | 0 | -0.054 | -0.025 | 26.446 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 341 | CYS | 0 | -0.074 | -0.018 | 30.079 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 342 | LEU | -1 | -0.927 | -0.960 | 31.055 | -8.655 | -8.655 | 0.000 | 0.000 | 0.000 | 0.000 |