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: Y19R2
Calculation Name: 3SZR-A-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3SZR
Chain ID: A
UniProt ID: P20591
Base Structure: X-ray
Registration Date: 2025-10-04
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 589 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -10587065.528089 |
|---|---|
| FMO2-HF: Nuclear repulsion | 10351890.174526 |
| FMO2-HF: Total energy | -235175.353564 |
| FMO2-MP2: Total energy | -235863.690171 |
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:45:TYR)
Summations of interaction energy for
fragment #1(A:45:TYR)
| 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. |
| -109.755 | -101.344 | 0.897 | -3.425 | -5.885 | -0.021 |
Interaction energy analysis for fragmet #1(A:45:TYR)
| 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 | 47 | GLU | -1 | -0.909 | -0.954 | 2.561 | -79.387 | -74.216 | 0.590 | -2.607 | -3.154 | -0.025 |
| 4 | A | 48 | LYS | 1 | 0.800 | 0.869 | 3.201 | 48.630 | 49.339 | 0.017 | -0.145 | -0.581 | 0.000 |
| 5 | A | 49 | VAL | 0 | 0.023 | 0.014 | 3.335 | 6.267 | 8.173 | 0.290 | -0.595 | -1.602 | 0.004 |
| 285 | A | 329 | SER | 0 | 0.024 | 0.021 | 4.667 | -2.350 | -2.287 | -0.001 | -0.002 | -0.059 | 0.000 |
| 288 | A | 332 | ILE | 0 | 0.007 | -0.005 | 4.155 | 0.235 | 0.476 | 0.000 | -0.030 | -0.212 | 0.000 |
| 289 | A | 333 | THR | 0 | -0.048 | -0.039 | 4.092 | 1.149 | 1.470 | 0.001 | -0.046 | -0.277 | 0.000 |
| 6 | A | 50 | ARG | 1 | 0.880 | 0.930 | 5.716 | 44.263 | 44.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 51 | PRO | 0 | -0.007 | -0.017 | 7.688 | 3.689 | 3.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 52 | CYS | 0 | -0.026 | -0.002 | 7.913 | 3.166 | 3.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 53 | ILE | 0 | 0.058 | 0.022 | 10.068 | 2.240 | 2.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 54 | ASP | -1 | -0.869 | -0.893 | 12.365 | -18.739 | -18.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 55 | LEU | 0 | 0.002 | 0.014 | 12.931 | 1.949 | 1.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 56 | ILE | 0 | 0.020 | 0.011 | 14.138 | 1.488 | 1.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 57 | ASP | -1 | -0.823 | -0.908 | 15.661 | -17.637 | -17.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 58 | SER | 0 | -0.082 | -0.060 | 18.061 | 1.219 | 1.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 59 | LEU | 0 | -0.060 | -0.015 | 19.022 | 0.881 | 0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 60 | ARG | 1 | 0.875 | 0.909 | 19.652 | 14.052 | 14.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 61 | ALA | 0 | -0.022 | -0.001 | 22.354 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 62 | LEU | 0 | -0.030 | -0.004 | 24.120 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 63 | GLY | 0 | 0.020 | 0.032 | 25.472 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 64 | VAL | 0 | -0.092 | -0.062 | 23.831 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 65 | GLU | -1 | -0.750 | -0.872 | 24.282 | -11.947 | -11.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 66 | GLN | 0 | -0.034 | -0.026 | 25.734 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 67 | ASP | -1 | -0.821 | -0.908 | 27.304 | -9.925 | -9.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 68 | LEU | 0 | -0.029 | 0.003 | 22.074 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 69 | ALA | 0 | 0.046 | 0.034 | 21.432 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 70 | LEU | 0 | -0.027 | -0.014 | 18.214 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 71 | PRO | 0 | -0.006 | 0.008 | 14.627 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 72 | ALA | 0 | -0.022 | -0.030 | 15.852 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 73 | ILE | 0 | 0.028 | 0.014 | 12.567 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 74 | ALA | 0 | 0.008 | 0.014 | 16.769 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 75 | VAL | 0 | -0.017 | -0.007 | 19.652 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 76 | ILE | 0 | -0.016 | -0.018 | 21.999 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 77 | GLY | 0 | 0.067 | 0.015 | 24.898 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 78 | ASP | -1 | -0.825 | -0.903 | 27.710 | -8.549 | -8.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 79 | GLN | 0 | -0.024 | 0.003 | 30.782 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 80 | SER | 0 | -0.016 | -0.018 | 33.193 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 81 | SER | 0 | -0.074 | -0.048 | 27.812 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 82 | GLY | 0 | 0.025 | 0.007 | 28.499 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 83 | LYS | 1 | 0.834 | 0.905 | 24.527 | 10.112 | 10.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 84 | SER | 0 | 0.012 | -0.001 | 24.827 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 85 | SER | 0 | -0.007 | 0.008 | 26.699 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 86 | VAL | 0 | 0.046 | 0.021 | 20.434 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 87 | LEU | 0 | 0.010 | -0.001 | 21.360 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 88 | GLU | -1 | -0.943 | -0.955 | 23.308 | -10.252 | -10.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 89 | ALA | 0 | 0.013 | -0.002 | 22.761 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 90 | LEU | 0 | -0.017 | -0.008 | 17.702 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 91 | SER | 0 | -0.062 | -0.044 | 20.060 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 92 | GLY | 0 | -0.014 | -0.027 | 22.628 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 93 | VAL | 0 | -0.075 | -0.028 | 25.208 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 94 | ALA | 0 | 0.041 | 0.016 | 28.213 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 95 | LEU | 0 | -0.005 | -0.008 | 29.376 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 96 | PRO | 0 | 0.038 | 0.030 | 33.105 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 97 | ARG | 1 | 0.886 | 0.955 | 33.563 | 8.711 | 8.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 98 | GLY | 0 | 0.009 | -0.007 | 37.679 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 99 | SER | 0 | -0.063 | -0.035 | 41.111 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 100 | GLY | 0 | 0.028 | 0.027 | 38.691 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 101 | ILE | 0 | -0.046 | -0.018 | 36.644 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 102 | VAL | 0 | 0.043 | 0.005 | 30.303 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 103 | THR | 0 | -0.025 | -0.013 | 29.305 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 104 | ARG | 0 | -0.008 | 0.006 | 32.012 | 0.418 | 0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 105 | CYS | 0 | -0.031 | 0.007 | 29.480 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 106 | PRO | 0 | -0.017 | 0.003 | 25.944 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 107 | LEU | 0 | 0.036 | 0.035 | 24.002 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 108 | VAL | 0 | -0.003 | -0.026 | 20.867 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 109 | LEU | 0 | 0.023 | 0.024 | 20.039 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 110 | LYS | 1 | 0.894 | 0.951 | 17.859 | 14.655 | 14.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 111 | LEU | 0 | 0.030 | 0.023 | 16.953 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 112 | LYS | 1 | 0.902 | 0.924 | 13.227 | 21.197 | 21.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 113 | LYS | 1 | 0.937 | 1.001 | 13.709 | 21.436 | 21.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 114 | LEU | 0 | -0.014 | -0.010 | 14.435 | -1.566 | -1.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 115 | VAL | 0 | -0.054 | -0.041 | 16.086 | 1.020 | 1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 116 | ASN | 0 | -0.016 | -0.007 | 18.445 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 117 | GLU | -1 | -0.901 | -0.943 | 21.439 | -11.859 | -11.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 118 | ASP | -1 | -0.904 | -0.954 | 24.125 | -12.154 | -12.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 119 | LYS | 1 | 0.817 | 0.901 | 22.667 | 12.974 | 12.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 120 | TRP | 0 | 0.068 | 0.041 | 22.820 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 121 | ARG | 1 | 0.854 | 0.928 | 24.754 | 11.321 | 11.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 122 | GLY | 0 | 0.057 | 0.005 | 25.882 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 123 | LYS | 1 | 0.871 | 0.928 | 26.301 | 9.799 | 9.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 124 | VAL | 0 | -0.036 | 0.001 | 27.742 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 125 | SER | 0 | 0.023 | 0.013 | 29.638 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 126 | TYR | 0 | 0.027 | 0.011 | 31.410 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 127 | GLN | 0 | -0.047 | -0.055 | 32.805 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 128 | ASP | -1 | -0.898 | -0.923 | 33.188 | -9.122 | -9.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 129 | TYR | 0 | -0.028 | -0.005 | 25.040 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 130 | GLU | 0 | 0.029 | 0.024 | 30.406 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 131 | ILE | 0 | 0.002 | 0.002 | 30.462 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 132 | GLU | 0 | 0.011 | 0.007 | 26.099 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 133 | ILE | 0 | -0.026 | -0.010 | 29.555 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 134 | SER | 0 | 0.022 | -0.019 | 29.842 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 135 | ASP | -1 | -0.780 | -0.851 | 30.922 | -9.170 | -9.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 136 | ALA | 0 | -0.004 | -0.014 | 29.584 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 137 | SER | 0 | -0.027 | -0.032 | 30.615 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 138 | GLU | -1 | -0.967 | -1.006 | 33.861 | -8.602 | -8.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 139 | VAL | 0 | -0.049 | -0.007 | 27.361 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 140 | GLU | -1 | -0.827 | -0.925 | 30.564 | -9.039 | -9.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 141 | LYS | 1 | 0.946 | 0.973 | 32.283 | 8.355 | 8.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 142 | GLU | -1 | -0.844 | -0.928 | 33.389 | -8.390 | -8.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 143 | ILE | 0 | -0.067 | -0.019 | 29.511 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 144 | ASN | 0 | -0.018 | -0.018 | 33.194 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 145 | LYS | 1 | 0.954 | 0.993 | 36.683 | 8.078 | 8.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 146 | ALA | 0 | 0.041 | 0.019 | 34.029 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 147 | GLN | 0 | 0.008 | -0.019 | 32.058 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 148 | ASN | 0 | 0.003 | -0.013 | 35.711 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 149 | ALA | 0 | -0.012 | 0.006 | 38.435 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 150 | ILE | 0 | -0.021 | -0.008 | 35.425 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 151 | ALA | 0 | -0.053 | -0.032 | 38.191 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 152 | GLY | 0 | 0.000 | 0.008 | 40.014 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 153 | GLU | -1 | -1.011 | -1.006 | 42.565 | -6.514 | -6.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 154 | GLY | 0 | 0.026 | 0.031 | 43.417 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 155 | MET | 0 | -0.024 | -0.030 | 39.443 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 156 | GLY | 0 | 0.003 | 0.004 | 39.806 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 157 | ILE | 0 | -0.082 | -0.066 | 34.813 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 158 | SER | 0 | 0.025 | 0.015 | 34.780 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 159 | HIS | 0 | -0.031 | -0.025 | 32.230 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 160 | GLU | -1 | -0.946 | -0.964 | 31.105 | -9.118 | -9.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 161 | LEU | 0 | -0.003 | -0.025 | 25.131 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 162 | ILE | 0 | 0.038 | 0.032 | 28.315 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 163 | THR | 0 | -0.064 | -0.029 | 23.215 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 164 | LEU | 0 | -0.023 | -0.019 | 24.003 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 165 | GLU | 0 | -0.040 | -0.010 | 20.496 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 166 | ILE | 0 | -0.005 | -0.003 | 21.281 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 167 | SER | 0 | 0.025 | 0.025 | 19.998 | -0.816 | -0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 168 | SER | 0 | 0.025 | -0.042 | 19.283 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 169 | ARG | 1 | 0.909 | 0.951 | 18.428 | 12.503 | 12.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 170 | ASP | -1 | -0.823 | -0.879 | 18.365 | -14.176 | -14.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 171 | VAL | 0 | 0.017 | 0.024 | 17.850 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 172 | PRO | 0 | 0.007 | -0.011 | 12.966 | -0.862 | -0.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 173 | ASP | -1 | -0.925 | -0.961 | 10.173 | -26.632 | -26.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 174 | LEU | 0 | -0.006 | 0.003 | 11.251 | -1.360 | -1.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 175 | THR | 0 | -0.055 | -0.053 | 13.406 | 0.932 | 0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 176 | LEU | 0 | -0.029 | -0.017 | 15.374 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 177 | ILE | 0 | -0.015 | -0.004 | 18.113 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 178 | ASP | -1 | -0.786 | -0.886 | 21.591 | -10.724 | -10.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 179 | LEU | 0 | 0.004 | -0.002 | 24.081 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 180 | PRO | 0 | 0.029 | 0.011 | 27.464 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 181 | GLY | 0 | 0.051 | 0.038 | 30.819 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 182 | ILE | 0 | -0.057 | -0.020 | 31.666 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 183 | THR | 0 | 0.014 | -0.014 | 34.407 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 184 | ARG | 1 | 0.811 | 0.894 | 36.203 | 7.492 | 7.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 185 | VAL | 0 | 0.037 | 0.017 | 38.434 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 186 | ALA | 0 | 0.019 | 0.018 | 39.929 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 187 | VAL | 0 | -0.063 | -0.030 | 39.751 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 188 | GLY | 0 | 0.021 | 0.011 | 42.384 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 189 | ASN | 0 | -0.003 | -0.003 | 45.239 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 190 | GLN | 0 | -0.002 | 0.018 | 45.350 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 191 | PRO | 0 | 0.045 | 0.011 | 47.314 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 192 | ALA | 0 | -0.007 | 0.011 | 42.782 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 193 | ASP | -1 | -0.817 | -0.920 | 42.659 | -7.038 | -7.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 194 | ILE | 0 | 0.040 | 0.028 | 37.609 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 195 | GLY | 0 | 0.045 | 0.015 | 37.721 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 196 | TYR | 0 | -0.024 | -0.039 | 37.683 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 197 | LYS | 1 | 0.943 | 0.988 | 36.725 | 7.135 | 7.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 198 | ILE | 0 | 0.025 | 0.021 | 32.066 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 199 | LYS | 1 | 0.815 | 0.889 | 32.360 | 7.811 | 7.811 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 200 | THR | 0 | -0.033 | -0.021 | 33.392 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 201 | LEU | 0 | 0.000 | -0.001 | 28.533 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 202 | ILE | 0 | 0.033 | 0.005 | 27.693 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 203 | LYS | 1 | 0.848 | 0.921 | 27.270 | 8.028 | 8.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 204 | LYS | 1 | 0.893 | 0.955 | 29.092 | 8.925 | 8.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 205 | TYR | 0 | -0.055 | -0.037 | 23.447 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 206 | ILE | 0 | 0.039 | 0.018 | 22.911 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 207 | GLN | 0 | -0.021 | -0.003 | 24.102 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 208 | ARG | 1 | 0.899 | 0.982 | 22.754 | 11.396 | 11.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 209 | GLN | 0 | 0.082 | 0.038 | 21.137 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 210 | GLU | -1 | -0.831 | -0.922 | 17.256 | -13.281 | -13.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 211 | THR | 0 | -0.067 | -0.023 | 17.124 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 212 | ILE | 0 | 0.001 | 0.018 | 14.475 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 213 | SER | 0 | 0.035 | 0.027 | 17.928 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 214 | LEU | 0 | -0.002 | 0.009 | 17.321 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 215 | VAL | 0 | -0.012 | 0.004 | 19.811 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 216 | VAL | 0 | -0.011 | -0.003 | 22.210 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 217 | VAL | 0 | 0.005 | -0.004 | 24.559 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 218 | PRO | 0 | -0.008 | -0.011 | 26.830 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 219 | SER | 0 | 0.043 | 0.015 | 27.739 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 220 | ASN | 0 | 0.005 | 0.012 | 28.941 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 221 | VAL | 0 | 0.008 | 0.010 | 30.296 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 222 | ASP | -1 | -0.782 | -0.888 | 32.859 | -7.930 | -7.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 223 | ILE | 0 | -0.020 | -0.034 | 28.766 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 224 | ALA | 0 | 0.012 | 0.014 | 29.307 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 225 | THR | 0 | -0.064 | -0.050 | 31.706 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 226 | THR | 0 | 0.003 | 0.012 | 28.560 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 227 | GLU | -1 | -0.770 | -0.887 | 30.743 | -8.246 | -8.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 228 | ALA | 0 | 0.010 | -0.014 | 26.171 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 229 | LEU | 0 | -0.015 | 0.014 | 25.833 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 230 | SER | 0 | -0.002 | 0.016 | 28.291 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 231 | MET | 0 | -0.044 | -0.035 | 28.138 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 232 | ALA | 0 | 0.036 | 0.027 | 25.084 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 233 | GLN | 0 | 0.014 | 0.001 | 26.702 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 234 | GLU | -1 | -0.916 | -0.948 | 29.629 | -8.182 | -8.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 235 | VAL | 0 | -0.092 | -0.042 | 25.916 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 236 | ASP | -1 | -0.812 | -0.901 | 22.674 | -11.502 | -11.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 237 | PRO | 0 | -0.039 | -0.025 | 25.375 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 238 | GLU | -1 | -0.932 | -0.963 | 21.018 | -11.227 | -11.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 239 | GLY | 0 | -0.007 | 0.010 | 22.628 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 240 | ASP | -1 | -0.927 | -0.975 | 17.794 | -12.764 | -12.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 241 | ARG | 1 | 0.727 | 0.821 | 16.827 | 11.431 | 11.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 242 | THR | 0 | -0.031 | -0.010 | 17.790 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 243 | ILE | 0 | 0.003 | 0.002 | 13.101 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 244 | GLY | 0 | 0.010 | -0.006 | 17.705 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 245 | ILE | 0 | -0.034 | -0.021 | 18.239 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 246 | LEU | 0 | 0.015 | 0.008 | 21.104 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 247 | THR | 0 | 0.033 | 0.016 | 24.046 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 248 | LYS | 1 | 0.906 | 0.936 | 26.231 | 9.188 | 9.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 249 | PRO | 0 | 0.070 | 0.028 | 26.485 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 250 | ASP | -1 | -0.865 | -0.926 | 29.590 | -8.857 | -8.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 251 | LEU | 0 | -0.059 | -0.021 | 32.714 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 252 | VAL | 0 | -0.021 | 0.005 | 31.164 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 253 | ASP | -1 | -0.924 | -0.960 | 34.271 | -7.553 | -7.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 254 | LYS | 1 | 0.870 | 0.912 | 36.138 | 7.395 | 7.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 255 | GLY | 0 | 0.044 | -0.009 | 33.545 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 256 | THR | 0 | -0.027 | 0.013 | 31.692 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 257 | GLU | -1 | -0.973 | -0.985 | 33.897 | -7.268 | -7.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 258 | ASP | -1 | -0.924 | -0.949 | 37.760 | -7.196 | -7.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 259 | LYS | 1 | 0.821 | 0.929 | 31.196 | 8.416 | 8.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 260 | VAL | 0 | 0.016 | -0.020 | 31.088 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 261 | VAL | 0 | -0.016 | -0.012 | 27.338 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 262 | ASP | -1 | -0.826 | -0.918 | 26.115 | -9.725 | -9.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 263 | VAL | 0 | -0.055 | -0.012 | 23.735 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 264 | VAL | 0 | 0.007 | -0.005 | 19.338 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 265 | ARG | 1 | 0.835 | 0.884 | 16.608 | 13.170 | 13.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 266 | ASN | 0 | -0.013 | -0.027 | 18.903 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 267 | LEU | 0 | 0.003 | 0.022 | 21.584 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 268 | VAL | 0 | -0.015 | -0.001 | 25.157 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 269 | PHE | 0 | 0.026 | -0.004 | 23.148 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 270 | HIS | 0 | -0.008 | 0.008 | 21.021 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 271 | LEU | 0 | 0.011 | 0.019 | 17.691 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 272 | LYS | 1 | 0.924 | 0.970 | 12.055 | 16.017 | 16.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 273 | LYS | 1 | 0.801 | 0.902 | 9.825 | 18.596 | 18.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 274 | GLY | 0 | 0.033 | 0.032 | 13.566 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 275 | TYR | 0 | -0.022 | -0.012 | 16.309 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 276 | MET | 0 | -0.035 | 0.013 | 14.196 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 277 | ILE | 0 | 0.003 | 0.007 | 18.583 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 278 | VAL | 0 | -0.007 | 0.018 | 20.214 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 279 | LYS | 1 | 0.776 | 0.872 | 22.810 | 9.992 | 9.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 280 | CYS | 0 | -0.035 | -0.012 | 26.119 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 281 | ARG | 1 | 0.834 | 0.908 | 28.342 | 9.158 | 9.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 282 | GLY | 0 | 0.034 | 0.038 | 30.629 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 283 | GLN | 0 | 0.045 | 0.005 | 33.241 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 284 | GLN | 0 | -0.029 | -0.012 | 34.430 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 285 | GLU | -1 | -0.826 | -0.902 | 35.061 | -8.149 | -8.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 286 | ILE | 0 | -0.021 | -0.025 | 36.184 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 287 | GLN | 0 | -0.022 | -0.018 | 37.541 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 288 | ASP | -1 | -0.991 | -0.970 | 37.819 | -7.774 | -7.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 289 | GLN | 0 | -0.022 | -0.017 | 34.558 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 290 | LEU | 0 | 0.016 | 0.014 | 31.669 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 291 | SER | 0 | 0.016 | 0.005 | 29.750 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 292 | LEU | 0 | 0.035 | 0.036 | 23.259 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 293 | SER | 0 | -0.018 | -0.035 | 24.411 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 294 | GLU | -1 | -0.849 | -0.910 | 25.444 | -10.930 | -10.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 295 | ALA | 0 | -0.062 | -0.031 | 27.923 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 296 | LEU | 0 | 0.014 | 0.009 | 22.018 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 297 | GLN | 0 | 0.010 | 0.000 | 21.149 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 298 | ARG | 1 | 0.922 | 0.963 | 25.287 | 8.986 | 8.986 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 299 | GLU | -1 | -0.784 | -0.904 | 23.814 | -11.377 | -11.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 300 | LYS | 1 | 0.877 | 0.945 | 22.181 | 12.258 | 12.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 301 | ILE | 0 | 0.002 | -0.005 | 25.169 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 302 | PHE | 0 | -0.011 | -0.003 | 27.537 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 303 | PHE | 0 | 0.010 | -0.007 | 24.685 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 304 | GLU | -1 | -0.840 | -0.913 | 25.267 | -11.401 | -11.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 305 | ASN | 0 | -0.091 | -0.046 | 28.393 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 306 | HIS | 0 | 0.024 | 0.032 | 30.415 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 307 | PRO | 0 | -0.027 | -0.016 | 30.046 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 308 | TYR | 0 | 0.057 | 0.028 | 29.656 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 309 | PHE | 0 | -0.010 | -0.031 | 26.217 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 310 | ARG | 1 | 0.921 | 0.989 | 25.242 | 9.254 | 9.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 311 | ASP | -1 | -0.868 | -0.935 | 24.871 | -10.141 | -10.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 312 | LEU | 0 | -0.021 | -0.001 | 21.589 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 313 | LEU | 0 | 0.005 | -0.004 | 19.906 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 314 | GLU | -1 | -0.927 | -0.968 | 18.782 | -13.024 | -13.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 315 | GLU | -1 | -0.893 | -0.930 | 15.920 | -14.379 | -14.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 316 | GLY | 0 | 0.020 | 0.011 | 16.648 | -0.541 | -0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 317 | LYS | 1 | 0.858 | 0.924 | 15.488 | 15.852 | 15.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 318 | ALA | 0 | 0.022 | -0.011 | 17.334 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 319 | THR | 0 | -0.066 | -0.097 | 18.372 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 320 | VAL | 0 | -0.017 | -0.002 | 19.627 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 321 | PRO | 0 | -0.010 | -0.002 | 17.626 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 322 | CYS | -1 | -0.810 | -0.839 | 15.386 | -16.175 | -16.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 323 | LEU | 0 | -0.031 | -0.013 | 14.071 | -0.792 | -0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 324 | ALA | 0 | -0.020 | -0.017 | 12.737 | -0.784 | -0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 325 | GLU | -1 | -0.905 | -0.939 | 8.565 | -28.348 | -28.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 326 | LYS | 0 | -0.041 | -0.018 | 8.059 | -1.918 | -1.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 327 | LEU | 0 | -0.003 | -0.017 | 8.853 | -0.961 | -0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 328 | THR | 0 | -0.022 | -0.021 | 8.224 | -0.884 | -0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 330 | GLU | -1 | -0.861 | -0.922 | 5.581 | -21.712 | -21.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 331 | LEU | 0 | 0.010 | 0.006 | 8.394 | 1.159 | 1.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 334 | HIS | 0 | -0.062 | -0.035 | 6.337 | 0.775 | 0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 335 | ILE | 0 | 0.058 | 0.035 | 9.746 | 0.923 | 0.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 336 | CYS | 0 | -0.044 | -0.029 | 6.460 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 337 | LYS | 1 | 0.906 | 0.963 | 8.915 | 19.982 | 19.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 338 | SER | 0 | -0.018 | -0.005 | 11.585 | 1.045 | 1.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 339 | LEU | 0 | 0.034 | -0.002 | 10.602 | 0.833 | 0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 340 | PRO | 0 | -0.004 | 0.004 | 12.687 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 341 | LEU | 0 | 0.004 | 0.008 | 15.489 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 342 | LEU | 0 | 0.001 | 0.013 | 17.111 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 343 | GLU | -1 | -0.767 | -0.896 | 16.333 | -15.752 | -15.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 344 | ASN | 0 | -0.021 | -0.010 | 19.330 | 0.438 | 0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 345 | GLN | 0 | 0.046 | 0.023 | 22.015 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 346 | ILE | 0 | -0.035 | -0.016 | 21.235 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 347 | LYS | 1 | 0.760 | 0.854 | 19.016 | 15.474 | 15.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 348 | GLU | -1 | -0.908 | -0.941 | 25.099 | -9.782 | -9.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 349 | THR | 0 | 0.012 | 0.005 | 26.953 | 0.505 | 0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 350 | HIS | 0 | -0.035 | -0.028 | 28.187 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 351 | GLN | 0 | -0.003 | -0.002 | 30.011 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 352 | ARG | 1 | 0.935 | 0.962 | 31.729 | 9.237 | 9.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 353 | ILE | 0 | -0.008 | -0.001 | 31.110 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 354 | THR | 0 | -0.035 | -0.022 | 34.137 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 355 | GLU | -1 | -0.956 | -0.972 | 35.975 | -8.023 | -8.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 356 | GLU | -1 | -0.917 | -0.962 | 36.746 | -7.984 | -7.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 357 | LEU | 0 | -0.024 | -0.023 | 37.518 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 358 | GLN | 0 | -0.032 | -0.012 | 38.549 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 359 | LYS | 1 | 0.909 | 0.965 | 42.010 | 7.132 | 7.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 360 | TYR | 0 | -0.043 | -0.017 | 42.603 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 361 | GLY | 0 | 0.030 | 0.014 | 44.230 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 362 | VAL | 0 | -0.024 | -0.009 | 44.559 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 363 | ASP | -1 | -0.887 | -0.951 | 44.900 | -6.866 | -6.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 364 | ILE | 0 | -0.030 | -0.003 | 47.005 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 365 | PRO | 0 | -0.020 | -0.001 | 48.507 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 366 | GLU | -1 | -0.929 | -0.969 | 47.403 | -6.469 | -6.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 367 | ASP | -1 | -0.967 | -0.966 | 50.493 | -6.141 | -6.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 368 | GLU | -1 | -0.868 | -0.948 | 52.040 | -5.599 | -5.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 369 | ASN | 0 | -0.085 | -0.041 | 54.801 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 370 | GLU | -1 | -0.770 | -0.905 | 48.197 | -6.569 | -6.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 371 | LYS | 1 | 0.883 | 0.940 | 53.171 | 5.815 | 5.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 372 | MET | 0 | -0.034 | -0.020 | 54.400 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 373 | PHE | 0 | 0.003 | 0.005 | 54.362 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 374 | PHE | 0 | 0.062 | 0.033 | 51.274 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 375 | LEU | 0 | 0.000 | -0.007 | 55.471 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 376 | ILE | 0 | -0.028 | -0.005 | 59.006 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 377 | ASP | -1 | -0.882 | -0.937 | 55.412 | -5.650 | -5.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 378 | LYS | 1 | 0.874 | 0.930 | 55.637 | 5.730 | 5.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 379 | VAL | 0 | -0.010 | -0.008 | 59.319 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 380 | ASN | 0 | -0.033 | -0.016 | 61.689 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 381 | ALA | 0 | 0.017 | 0.009 | 59.661 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 382 | PHE | 0 | 0.025 | 0.011 | 61.791 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 383 | ASN | 0 | -0.002 | -0.019 | 64.141 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 384 | GLN | 0 | -0.006 | 0.010 | 61.228 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 385 | ASP | -1 | -0.817 | -0.890 | 63.169 | -5.019 | -5.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 386 | ILE | 0 | -0.058 | -0.026 | 66.553 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 387 | THR | 0 | -0.031 | -0.032 | 69.333 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 388 | ALA | 0 | 0.020 | 0.007 | 67.884 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 389 | LEU | 0 | -0.038 | -0.018 | 69.806 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 390 | MET | 0 | -0.118 | -0.031 | 72.101 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 391 | GLN | 0 | -0.040 | -0.008 | 72.380 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 392 | GLY | 0 | -0.019 | 0.000 | 73.928 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 393 | GLU | -1 | -0.975 | -0.982 | 70.190 | -4.526 | -4.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 394 | GLU | -1 | -0.774 | -0.895 | 67.820 | -4.595 | -4.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 395 | THR | 0 | -0.013 | 0.000 | 62.265 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 396 | VAL | 0 | -0.039 | -0.032 | 65.424 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 397 | GLY | 0 | 0.014 | 0.018 | 64.017 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 398 | GLU | -1 | -0.922 | -0.963 | 62.466 | -4.982 | -4.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 399 | GLU | -1 | -0.946 | -0.976 | 65.974 | -4.601 | -4.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 400 | ASP | -1 | -0.977 | -0.974 | 66.995 | -4.605 | -4.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 401 | ILE | 0 | -0.096 | -0.058 | 69.825 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 402 | ARG | 1 | 0.863 | 0.925 | 69.051 | 4.547 | 4.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 403 | LEU | 0 | -0.006 | -0.005 | 72.626 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 404 | PHE | 0 | 0.050 | 0.011 | 74.476 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 405 | THR | 0 | -0.012 | -0.012 | 75.821 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 406 | ARG | 1 | 0.969 | 0.982 | 72.493 | 4.379 | 4.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 407 | LEU | 0 | 0.004 | 0.004 | 78.048 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 408 | ARG | 1 | 0.901 | 0.959 | 80.762 | 3.891 | 3.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 409 | HIS | 0 | 0.066 | 0.041 | 78.558 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 410 | GLU | -1 | -0.806 | -0.879 | 81.824 | -3.802 | -3.802 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 411 | PHE | 0 | 0.016 | -0.007 | 83.007 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 412 | HIS | 0 | 0.020 | 0.025 | 86.256 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 413 | LYS | 1 | 0.850 | 0.904 | 83.189 | 3.876 | 3.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 414 | TRP | 0 | 0.001 | 0.000 | 88.710 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 415 | SER | 0 | -0.022 | -0.026 | 90.706 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 416 | THR | 0 | -0.051 | -0.026 | 91.158 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 417 | ILE | 0 | 0.027 | 0.017 | 90.588 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 418 | ILE | 0 | -0.033 | -0.017 | 94.403 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 419 | GLU | -1 | -0.855 | -0.919 | 96.604 | -3.178 | -3.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 420 | ASN | 0 | -0.056 | -0.040 | 95.317 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 421 | ASN | 0 | 0.048 | 0.020 | 98.723 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 422 | PHE | 0 | -0.003 | 0.002 | 100.844 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 423 | GLN | 0 | -0.036 | -0.034 | 101.844 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 424 | GLU | -1 | -0.913 | -0.944 | 101.466 | -3.119 | -3.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 425 | GLY | 0 | 0.056 | 0.020 | 104.516 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 426 | HIS | 1 | 0.925 | 0.969 | 106.339 | 3.001 | 3.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 427 | LYS | 1 | 0.897 | 0.959 | 107.732 | 2.971 | 2.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 428 | ILE | 0 | 0.008 | 0.002 | 107.000 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 429 | LEU | 0 | 0.024 | 0.028 | 110.405 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 430 | SER | 0 | -0.016 | -0.038 | 112.008 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 431 | ARG | 1 | 0.920 | 0.967 | 113.022 | 2.828 | 2.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 432 | LYS | 1 | 0.867 | 0.939 | 113.790 | 2.853 | 2.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 433 | ILE | 0 | 0.058 | 0.025 | 116.193 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 434 | GLN | 0 | 0.081 | 0.045 | 118.394 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 435 | LYS | 1 | 0.893 | 0.941 | 119.211 | 2.708 | 2.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 436 | PHE | 0 | -0.025 | -0.033 | 118.192 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 437 | GLU | -1 | -0.912 | -0.945 | 122.093 | -2.610 | -2.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 438 | ASN | 0 | -0.019 | -0.025 | 123.382 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 439 | GLN | 0 | -0.089 | -0.024 | 124.483 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 440 | ALA | 0 | 0.020 | -0.002 | 127.119 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 441 | ALA | 0 | -0.035 | -0.006 | 129.805 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 442 | ALA | 0 | -0.008 | 0.008 | 132.588 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 443 | ALA | 0 | -0.002 | -0.001 | 134.285 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 444 | GLU | -1 | -0.945 | -0.969 | 134.595 | -2.409 | -2.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 445 | LEU | 0 | 0.005 | -0.008 | 133.761 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 446 | PRO | 0 | -0.043 | -0.007 | 130.217 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 447 | GLY | 0 | 0.007 | 0.014 | 128.548 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 448 | PHE | 0 | 0.055 | 0.009 | 125.389 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 449 | VAL | 0 | -0.028 | -0.026 | 121.941 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 450 | ASN | 0 | 0.019 | 0.013 | 119.793 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 451 | TYR | 0 | 0.097 | 0.048 | 117.482 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 452 | ARG | 1 | 1.050 | 1.021 | 114.286 | 2.792 | 2.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 453 | THR | 0 | -0.023 | -0.005 | 116.043 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 454 | PHE | 0 | -0.002 | -0.010 | 115.365 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 455 | GLU | -1 | -0.816 | -0.909 | 112.837 | -2.883 | -2.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 456 | THR | 0 | -0.044 | -0.044 | 111.631 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 457 | ILE | 0 | -0.030 | -0.001 | 110.698 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 458 | VAL | 0 | -0.002 | 0.001 | 108.066 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 459 | LYS | 1 | 0.827 | 0.915 | 107.176 | 2.915 | 2.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 460 | GLN | 0 | -0.028 | -0.008 | 106.034 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 461 | GLN | 0 | -0.057 | -0.029 | 104.225 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 462 | ILE | 0 | 0.030 | 0.019 | 101.625 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 463 | LYS | 1 | 0.828 | 0.905 | 101.227 | 3.131 | 3.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 464 | ALA | 0 | -0.011 | -0.002 | 100.982 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 465 | LEU | 0 | -0.022 | -0.012 | 96.631 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 466 | GLU | -1 | -0.775 | -0.867 | 96.099 | -3.304 | -3.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 467 | GLU | -1 | -0.840 | -0.922 | 94.369 | -3.443 | -3.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 468 | PRO | 0 | 0.031 | 0.015 | 92.794 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 469 | ALA | 0 | -0.011 | 0.000 | 91.487 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 470 | VAL | 0 | -0.002 | 0.000 | 90.296 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 471 | ASP | -1 | -0.898 | -0.947 | 88.492 | -3.616 | -3.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 472 | MET | 0 | -0.069 | -0.010 | 85.868 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 473 | LEU | 0 | 0.016 | -0.004 | 85.372 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 474 | HIS | 1 | 0.849 | 0.913 | 84.388 | 3.655 | 3.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 475 | THR | 0 | 0.036 | 0.023 | 82.390 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 476 | VAL | 0 | -0.013 | -0.007 | 80.909 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 477 | THR | 0 | -0.047 | -0.037 | 79.708 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 478 | ASP | -1 | -0.834 | -0.909 | 78.000 | -4.071 | -4.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 479 | MET | 0 | -0.055 | -0.025 | 76.037 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 480 | VAL | 0 | 0.011 | 0.010 | 74.872 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 481 | ARG | 1 | 0.858 | 0.926 | 71.987 | 4.290 | 4.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 482 | LEU | 0 | -0.067 | -0.015 | 71.227 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 483 | ALA | 0 | 0.026 | 0.019 | 70.455 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 484 | PHE | 0 | 0.053 | 0.013 | 69.321 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 485 | THR | 0 | -0.032 | -0.027 | 68.093 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 486 | ASP | -1 | -0.885 | -0.945 | 66.175 | -4.834 | -4.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 487 | VAL | 0 | 0.032 | 0.017 | 64.607 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 488 | SER | 0 | -0.018 | 0.000 | 63.767 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 489 | ILE | 0 | -0.076 | -0.060 | 61.701 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 490 | LYS | 1 | 0.854 | 0.914 | 60.144 | 4.872 | 4.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 491 | ASN | 0 | 0.006 | 0.023 | 59.250 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 492 | PHE | 0 | -0.080 | -0.045 | 58.632 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 493 | GLU | -1 | -0.854 | -0.926 | 54.921 | -5.674 | -5.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 494 | GLU | -1 | -0.802 | -0.895 | 52.500 | -6.062 | -6.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 495 | PHE | 0 | 0.037 | 0.025 | 53.308 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 496 | PHE | 0 | 0.034 | 0.005 | 55.734 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 497 | ASN | 0 | -0.061 | -0.033 | 60.098 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 498 | LEU | 0 | 0.067 | 0.054 | 59.608 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 499 | HIS | 0 | 0.000 | 0.014 | 61.875 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 500 | ARG | 1 | 0.903 | 0.949 | 62.030 | 5.218 | 5.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 501 | THR | 0 | 0.002 | -0.017 | 65.300 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 502 | ALA | 0 | 0.041 | 0.028 | 66.022 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 503 | LYS | 1 | 0.921 | 0.946 | 67.389 | 4.686 | 4.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 504 | SER | 0 | -0.068 | -0.032 | 69.651 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 505 | LYS | 1 | 0.962 | 0.968 | 69.991 | 4.640 | 4.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 506 | ILE | 0 | -0.006 | 0.005 | 68.622 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 507 | GLU | -1 | -0.836 | -0.897 | 73.114 | -4.235 | -4.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 508 | ASP | -1 | -0.979 | -0.980 | 75.578 | -4.131 | -4.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 509 | ILE | 0 | 0.011 | 0.006 | 74.719 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 510 | ARG | 1 | 0.812 | 0.897 | 78.151 | 4.092 | 4.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 511 | ALA | 0 | 0.012 | 0.011 | 79.931 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 512 | GLU | -1 | -0.953 | -0.970 | 81.885 | -3.843 | -3.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 513 | GLN | 0 | 0.009 | -0.012 | 80.853 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 514 | GLU | -1 | -0.722 | -0.859 | 82.658 | -3.842 | -3.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 515 | ARG | 1 | 0.883 | 0.951 | 85.126 | 3.792 | 3.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 516 | GLU | -1 | -0.809 | -0.897 | 87.269 | -3.509 | -3.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 517 | GLY | 0 | 0.036 | 0.014 | 87.334 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 518 | GLU | -1 | -0.846 | -0.939 | 88.365 | -3.518 | -3.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 519 | LYS | 1 | 0.785 | 0.891 | 90.538 | 3.551 | 3.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 520 | LEU | 0 | 0.001 | -0.002 | 90.501 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 521 | ILE | 0 | -0.003 | 0.009 | 90.296 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 522 | ARG | 1 | 0.800 | 0.871 | 93.900 | 3.448 | 3.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 523 | LEU | 0 | -0.019 | 0.000 | 96.591 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 524 | HIS | 0 | -0.020 | -0.022 | 96.699 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 525 | PHE | 0 | 0.038 | 0.006 | 95.588 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 526 | GLN | 0 | -0.061 | -0.036 | 99.981 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 527 | MET | 0 | -0.031 | -0.004 | 99.306 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 528 | GLU | -1 | -0.756 | -0.841 | 101.427 | -3.148 | -3.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 529 | GLN | 0 | -0.061 | -0.040 | 103.475 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 530 | ILE | 0 | -0.029 | -0.011 | 107.065 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 531 | VAL | 0 | -0.003 | 0.010 | 106.398 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 532 | TYR | 0 | -0.011 | -0.010 | 108.956 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 533 | GLY | 0 | 0.041 | 0.027 | 111.412 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 534 | ALA | 0 | -0.001 | -0.004 | 112.509 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 535 | PHE | 0 | 0.031 | 0.003 | 114.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 536 | GLN | 0 | 0.007 | -0.007 | 113.295 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 537 | SER | 0 | -0.005 | 0.016 | 112.442 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 538 | SER | 0 | 0.010 | -0.016 | 114.589 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 539 | SER | 0 | -0.007 | 0.006 | 117.143 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 540 | ALA | 0 | -0.039 | -0.007 | 117.521 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 541 | THR | 0 | -0.039 | -0.036 | 119.194 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 542 | ASP | -1 | -0.807 | -0.900 | 120.974 | -2.557 | -2.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 543 | SER | 0 | -0.040 | -0.013 | 124.750 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 573 | SER | 0 | -0.052 | -0.025 | 122.873 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 574 | MET | 0 | 0.031 | 0.009 | 122.559 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 575 | GLU | 0 | 0.047 | 0.012 | 117.098 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 576 | GLU | -1 | -0.822 | -0.909 | 118.277 | -2.767 | -2.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 577 | ILE | 0 | 0.018 | 0.040 | 117.449 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 578 | PHE | 0 | -0.023 | -0.008 | 111.331 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 579 | GLN | 0 | -0.041 | -0.028 | 113.653 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 580 | HIS | 1 | 0.856 | 0.914 | 112.793 | 2.752 | 2.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 581 | LEU | 0 | -0.021 | -0.006 | 112.569 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 582 | MET | 0 | -0.049 | -0.011 | 107.164 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 583 | ALA | 0 | 0.006 | 0.006 | 108.332 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 584 | TYR | 0 | 0.009 | 0.006 | 107.226 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 585 | HIS | 0 | 0.017 | 0.002 | 103.236 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 586 | GLN | 0 | -0.014 | 0.001 | 103.178 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 587 | GLU | -1 | -0.842 | -0.916 | 102.930 | -3.096 | -3.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 588 | ALA | 0 | 0.041 | 0.015 | 102.235 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 589 | SER | 0 | -0.044 | -0.039 | 99.975 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 590 | LYS | 1 | 0.895 | 0.958 | 98.036 | 3.196 | 3.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 591 | ARG | 1 | 0.790 | 0.877 | 97.136 | 3.107 | 3.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 592 | ILE | 0 | 0.048 | 0.031 | 95.866 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 593 | SER | 0 | 0.001 | -0.011 | 93.323 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 594 | SER | 0 | -0.040 | -0.023 | 92.278 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 595 | HIS | 0 | -0.022 | -0.031 | 91.490 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 596 | ILE | 0 | 0.014 | 0.024 | 90.659 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 597 | PRO | 0 | -0.001 | -0.010 | 87.781 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 598 | LEU | 0 | -0.021 | 0.010 | 87.047 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 599 | ILE | 0 | 0.018 | 0.003 | 87.282 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 600 | ILE | 0 | 0.032 | 0.014 | 84.429 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 601 | GLN | 0 | -0.031 | -0.018 | 82.157 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 602 | PHE | 0 | 0.005 | 0.008 | 82.391 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 603 | PHE | 0 | -0.003 | 0.008 | 82.881 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 604 | MET | 0 | -0.030 | -0.006 | 80.894 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 605 | LEU | 0 | -0.022 | 0.005 | 76.555 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 606 | GLN | 0 | 0.000 | -0.010 | 77.745 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 607 | THR | 0 | 0.019 | -0.010 | 78.395 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 608 | TYR | 0 | -0.038 | -0.041 | 75.153 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 609 | GLY | 0 | 0.065 | 0.012 | 74.227 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 610 | GLN | 0 | -0.012 | -0.013 | 73.905 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 611 | GLN | 0 | -0.044 | -0.020 | 75.514 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 612 | LEU | 0 | 0.027 | 0.014 | 70.512 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | A | 613 | GLN | 0 | 0.043 | 0.023 | 69.996 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 614 | LYS | 1 | 0.946 | 0.975 | 70.261 | 4.155 | 4.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 615 | ALA | 0 | 0.012 | 0.003 | 71.864 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 616 | MET | 0 | -0.034 | 0.006 | 66.954 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 617 | LEU | 0 | 0.028 | 0.003 | 66.611 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 618 | GLN | 0 | -0.033 | -0.018 | 68.088 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 619 | LEU | 0 | -0.017 | 0.003 | 64.750 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 620 | LEU | 0 | -0.057 | -0.018 | 62.471 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 621 | GLN | 0 | -0.063 | -0.042 | 65.517 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 622 | ASP | -1 | -0.790 | -0.862 | 65.147 | -4.977 | -4.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 623 | LYS | 1 | 0.809 | 0.913 | 58.563 | 5.384 | 5.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 624 | ASP | -1 | -0.887 | -0.940 | 60.455 | -5.267 | -5.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 625 | THR | 0 | -0.045 | -0.072 | 60.828 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 626 | TYR | 0 | 0.012 | 0.001 | 58.226 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 627 | SER | 0 | 0.051 | 0.018 | 56.395 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 628 | TRP | 0 | -0.025 | -0.001 | 57.001 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 629 | LEU | 0 | -0.031 | -0.022 | 59.453 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 630 | LEU | 0 | -0.005 | 0.000 | 54.080 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 631 | LYS | 1 | 0.914 | 0.978 | 52.100 | 5.985 | 5.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 632 | GLU | -1 | -0.800 | -0.886 | 49.496 | -6.399 | -6.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 633 | ARG | 1 | 0.746 | 0.853 | 51.536 | 6.056 | 6.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 634 | SER | 0 | 0.016 | -0.017 | 49.353 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 635 | ASP | -1 | -0.877 | -0.917 | 47.935 | -6.514 | -6.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 636 | THR | 0 | 0.055 | 0.020 | 47.114 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 637 | SER | 0 | 0.009 | 0.022 | 46.550 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 638 | ASP | -1 | -0.857 | -0.928 | 45.026 | -6.853 | -6.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 639 | LYS | 1 | 0.834 | 0.892 | 42.749 | 6.493 | 6.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 640 | ARG | 1 | 0.860 | 0.907 | 41.345 | 6.584 | 6.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 641 | LYS | 1 | 0.965 | 1.012 | 40.451 | 7.263 | 7.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 642 | PHE | 0 | 0.037 | 0.008 | 38.192 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 643 | LEU | 0 | -0.003 | 0.016 | 36.470 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 644 | LYS | 1 | 0.980 | 0.989 | 35.129 | 8.541 | 8.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 645 | GLU | -1 | -0.976 | -1.002 | 35.055 | -8.690 | -8.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 646 | ARG | 1 | 0.836 | 0.907 | 31.759 | 8.943 | 8.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 647 | LEU | 0 | 0.052 | 0.024 | 31.079 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 648 | ALA | 0 | -0.025 | -0.013 | 30.910 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 649 | ARG | 1 | 0.895 | 0.942 | 28.470 | 9.860 | 9.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 650 | LEU | 0 | 0.012 | 0.020 | 26.241 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 651 | THR | 0 | -0.015 | -0.003 | 26.040 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 652 | GLN | 0 | 0.015 | 0.001 | 24.917 | -0.794 | -0.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 653 | ALA | 0 | 0.011 | 0.021 | 22.119 | -0.656 | -0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 654 | ARG | 1 | 0.980 | 0.987 | 21.126 | 11.006 | 11.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 655 | ARG | 1 | 0.895 | 0.951 | 21.425 | 11.050 | 11.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 656 | ARG | 1 | 0.953 | 0.958 | 17.715 | 16.089 | 16.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 657 | LEU | 0 | -0.008 | 0.019 | 16.098 | -0.927 | -0.927 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 658 | ALA | 0 | -0.013 | -0.014 | 16.325 | -0.851 | -0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 659 | GLN | 0 | -0.050 | -0.020 | 16.284 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 660 | PHE | 0 | 0.014 | 0.007 | 8.965 | -0.958 | -0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 661 | PRO | 0 | -0.020 | -0.005 | 10.130 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 662 | GLY | -1 | -0.844 | -0.890 | 7.950 | -34.544 | -34.544 | 0.000 | 0.000 | 0.000 | 0.000 |