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: QMLMY
Calculation Name: 4GL8-A-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4GL8
Chain ID: A
UniProt ID: H7C7K8
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 | 500 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -10653705.912311 |
|---|---|
| FMO2-HF: Nuclear repulsion | 10454592.46216 |
| FMO2-HF: Total energy | -199113.450151 |
| FMO2-MP2: Total energy | -199701.909454 |
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:30:LYS)
Summations of interaction energy for
fragment #1(A:30:LYS)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -320.883 | -316.109 | 26.926 | -14.697 | -17.005 | -0.162 |
Interaction energy analysis for fragmet #1(A:30:LYS)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 32 | VAL | 0 | -0.046 | -0.047 | 2.130 | -17.234 | -14.480 | 5.505 | -2.883 | -5.376 | -0.035 |
| 4 | A | 33 | PHE | 0 | 0.084 | 0.059 | 4.449 | 6.809 | 6.971 | 0.000 | -0.053 | -0.110 | 0.000 |
| 184 | A | 213 | LYS | 1 | 0.802 | 0.911 | 4.176 | 84.540 | 84.714 | -0.001 | -0.012 | -0.162 | 0.000 |
| 193 | A | 222 | VAL | 0 | -0.048 | -0.014 | 4.326 | -4.069 | -4.003 | -0.001 | -0.007 | -0.058 | 0.000 |
| 195 | A | 224 | GLU | -1 | -0.842 | -0.911 | 4.370 | -86.216 | -86.056 | -0.001 | -0.038 | -0.121 | 0.000 |
| 209 | A | 238 | ASP | -1 | -0.817 | -0.906 | 2.052 | -136.709 | -134.073 | 10.147 | -6.839 | -5.944 | -0.069 |
| 210 | A | 239 | SER | 0 | -0.093 | -0.085 | 1.979 | -23.444 | -24.988 | 11.276 | -4.769 | -4.964 | -0.058 |
| 211 | A | 240 | ILE | 0 | 0.045 | 0.044 | 3.796 | 0.530 | 0.769 | 0.002 | -0.085 | -0.155 | 0.000 |
| 212 | A | 241 | ILE | 0 | -0.049 | -0.024 | 3.980 | -3.827 | -3.700 | -0.001 | -0.011 | -0.115 | 0.000 |
| 5 | A | 34 | LYS | 1 | 0.917 | 0.962 | 6.155 | 63.096 | 63.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 35 | LEU | 0 | 0.034 | 0.017 | 8.886 | 3.281 | 3.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 36 | ASN | 0 | -0.046 | -0.012 | 12.392 | 0.976 | 0.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 37 | ILE | 0 | 0.005 | -0.007 | 15.246 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 38 | GLY | 0 | 0.000 | 0.002 | 17.111 | 1.327 | 1.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 39 | SER | 0 | -0.010 | -0.007 | 18.835 | 1.875 | 1.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 40 | GLU | -1 | -0.736 | -0.859 | 16.960 | -33.699 | -33.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 41 | PRO | 0 | -0.034 | -0.008 | 15.812 | 1.256 | 1.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 42 | ALA | 0 | 0.050 | 0.021 | 19.063 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 43 | THR | 0 | -0.028 | -0.022 | 20.836 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 44 | LEU | 0 | 0.014 | -0.009 | 14.499 | -0.964 | -0.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 45 | ASP | -1 | -0.733 | -0.838 | 18.606 | -24.211 | -24.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 46 | ALA | 0 | 0.035 | 0.007 | 21.297 | 0.630 | 0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 47 | GLN | 0 | 0.044 | 0.018 | 22.634 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 48 | LEU | 0 | -0.038 | -0.011 | 24.929 | 0.833 | 0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 49 | ILE | 0 | -0.079 | -0.018 | 19.837 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 50 | ASN | 0 | 0.001 | -0.009 | 24.323 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 51 | ASP | -1 | -0.774 | -0.866 | 22.228 | -25.129 | -25.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 52 | THR | 0 | 0.047 | -0.001 | 22.956 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 53 | VAL | 0 | -0.018 | 0.010 | 17.814 | -1.165 | -1.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 54 | GLY | 0 | 0.034 | 0.001 | 17.996 | -1.695 | -1.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 55 | SER | 0 | -0.017 | -0.015 | 18.465 | -1.589 | -1.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 56 | GLY | 0 | 0.028 | 0.028 | 18.088 | -0.714 | -0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 57 | ILE | 0 | -0.015 | -0.007 | 12.813 | -2.245 | -2.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 58 | VAL | 0 | 0.006 | -0.006 | 14.499 | -1.724 | -1.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 59 | SER | 0 | -0.001 | -0.009 | 16.939 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 60 | GLN | 0 | -0.041 | -0.020 | 12.278 | -1.955 | -1.955 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 61 | MET | 0 | -0.052 | -0.035 | 12.087 | -3.357 | -3.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 62 | PHE | 0 | -0.017 | -0.019 | 14.584 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 63 | LEU | 0 | -0.013 | 0.002 | 18.406 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 64 | GLY | 0 | 0.093 | 0.048 | 20.695 | 0.762 | 0.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 65 | ILE | 0 | 0.046 | 0.016 | 24.209 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 66 | LEU | 0 | -0.052 | -0.019 | 26.932 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 67 | ASP | -1 | -0.797 | -0.901 | 20.872 | -29.699 | -29.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 68 | GLY | 0 | 0.061 | 0.020 | 22.254 | 1.140 | 1.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 69 | ASP | -1 | -0.861 | -0.915 | 22.346 | -25.012 | -25.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 70 | PRO | 0 | -0.003 | -0.001 | 19.860 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 71 | ARG | 1 | 0.855 | 0.920 | 21.964 | 24.267 | 24.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 72 | THR | 0 | 0.000 | -0.009 | 24.671 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 73 | GLY | 0 | 0.025 | 0.033 | 25.586 | 0.620 | 0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 74 | GLY | 0 | 0.022 | 0.028 | 26.599 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 75 | TYR | 0 | -0.005 | -0.004 | 26.781 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 76 | ARG | 1 | 0.722 | 0.845 | 19.475 | 29.123 | 29.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 77 | PRO | 0 | 0.018 | 0.000 | 26.610 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 78 | GLY | 0 | 0.035 | 0.042 | 23.816 | -1.036 | -1.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 79 | LEU | 0 | -0.028 | -0.009 | 22.947 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 80 | ALA | 0 | 0.014 | 0.012 | 25.483 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 81 | LYS | 1 | 0.814 | 0.901 | 27.825 | 19.330 | 19.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 82 | SER | 0 | -0.039 | -0.018 | 29.302 | 0.344 | 0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 83 | TRP | 0 | 0.036 | -0.007 | 30.227 | -0.582 | -0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 84 | ASP | -1 | -0.833 | -0.879 | 35.442 | -15.775 | -15.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 85 | ILE | 0 | -0.044 | -0.040 | 38.003 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 86 | SER | 0 | -0.021 | -0.017 | 41.253 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 87 | ASP | -1 | -0.872 | -0.937 | 44.961 | -13.170 | -13.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 88 | ASP | -1 | -0.872 | -0.913 | 46.980 | -13.264 | -13.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 89 | GLY | 0 | 0.019 | 0.011 | 43.880 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 90 | VAL | 0 | -0.044 | -0.029 | 43.072 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 91 | VAL | 0 | 0.023 | 0.013 | 41.967 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 92 | TYR | 0 | -0.001 | 0.002 | 36.936 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 93 | THR | 0 | 0.007 | 0.002 | 37.814 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 94 | PHE | 0 | -0.009 | -0.016 | 32.225 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 95 | HIS | 0 | -0.004 | -0.005 | 33.401 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 96 | LEU | 0 | 0.000 | -0.007 | 28.247 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 97 | ARG | 1 | 0.823 | 0.901 | 23.384 | 25.291 | 25.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 98 | ASP | -1 | -0.830 | -0.908 | 27.589 | -20.442 | -20.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 99 | ASN | 0 | -0.055 | -0.046 | 24.147 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 100 | LEU | 0 | 0.019 | 0.032 | 22.798 | -1.322 | -1.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 101 | VAL | 0 | -0.024 | -0.010 | 19.466 | 0.867 | 0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 102 | TRP | 0 | 0.082 | 0.036 | 19.398 | -1.437 | -1.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 103 | SER | 0 | -0.016 | -0.009 | 14.304 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 104 | ASP | -1 | -0.810 | -0.898 | 16.136 | -29.037 | -29.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 105 | GLY | 0 | -0.104 | -0.065 | 18.585 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 106 | VAL | 0 | 0.002 | 0.022 | 20.841 | 1.092 | 1.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 107 | SER | 0 | 0.021 | -0.001 | 23.242 | -0.985 | -0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 108 | ILE | 0 | -0.052 | -0.015 | 21.468 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 109 | THR | 0 | 0.024 | 0.016 | 25.904 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 110 | ALA | 0 | 0.015 | 0.005 | 29.730 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 111 | GLU | -1 | -0.818 | -0.901 | 32.161 | -16.869 | -16.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 112 | GLY | 0 | -0.008 | 0.000 | 29.102 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 113 | ILE | 0 | -0.016 | -0.014 | 27.511 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 114 | ARG | 1 | 0.766 | 0.857 | 29.644 | 16.219 | 16.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 115 | LYS | 1 | 0.886 | 0.929 | 30.994 | 18.461 | 18.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 116 | SER | 0 | -0.006 | -0.002 | 27.050 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 117 | TYR | 0 | -0.019 | -0.034 | 29.232 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 118 | LEU | 0 | -0.032 | -0.007 | 32.002 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 119 | ARG | 1 | 0.852 | 0.916 | 25.556 | 21.835 | 21.835 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 120 | ILE | 0 | -0.036 | -0.008 | 28.846 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 121 | LEU | 0 | -0.040 | -0.028 | 31.678 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 122 | ASP | -1 | -0.853 | -0.910 | 34.150 | -15.988 | -15.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 123 | LYS | 1 | 0.870 | 0.938 | 35.008 | 14.062 | 14.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 124 | GLU | -1 | -0.970 | -0.990 | 35.829 | -15.642 | -15.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 125 | THR | 0 | -0.089 | -0.046 | 29.685 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 126 | GLY | 0 | -0.014 | 0.001 | 31.119 | -0.469 | -0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 127 | SER | 0 | -0.026 | -0.029 | 29.584 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 128 | SER | 0 | 0.008 | 0.003 | 30.093 | 0.413 | 0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 129 | PHE | 0 | 0.055 | 0.019 | 28.160 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 130 | VAL | 0 | 0.028 | 0.033 | 32.215 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 131 | ASN | 0 | 0.027 | -0.003 | 34.490 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 132 | MET | 0 | -0.038 | 0.007 | 31.516 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 133 | ILE | 0 | 0.032 | 0.016 | 31.590 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 134 | LYS | 1 | 0.853 | 0.943 | 35.637 | 15.311 | 15.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 135 | SER | 0 | 0.000 | -0.008 | 38.372 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 136 | VAL | 0 | -0.026 | -0.011 | 35.949 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 137 | ILE | 0 | 0.002 | 0.006 | 34.953 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 138 | LYS | 1 | 0.859 | 0.921 | 39.476 | 13.741 | 13.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 139 | ASN | 0 | -0.012 | -0.024 | 42.185 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 140 | ALA | 0 | 0.044 | 0.023 | 38.639 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 141 | GLU | -1 | -0.936 | -0.968 | 40.571 | -13.935 | -13.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 142 | GLU | -1 | -0.882 | -0.958 | 42.514 | -13.436 | -13.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 143 | TYR | 0 | 0.011 | 0.011 | 37.809 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 144 | PHE | 0 | 0.052 | 0.028 | 37.451 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 145 | ASP | -1 | -0.905 | -0.962 | 40.914 | -13.471 | -13.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 146 | GLY | 0 | -0.041 | -0.010 | 43.819 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 147 | LYS | 1 | 0.782 | 0.874 | 45.333 | 13.040 | 13.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 148 | ALA | 0 | 0.007 | 0.015 | 45.246 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 149 | ASN | 0 | 0.018 | 0.010 | 44.974 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 150 | GLU | -1 | -0.810 | -0.906 | 39.222 | -15.772 | -15.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 151 | SER | 0 | -0.065 | -0.044 | 41.280 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 152 | GLU | -1 | -0.883 | -0.934 | 43.855 | -12.678 | -12.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 153 | LEU | 0 | -0.006 | 0.018 | 37.581 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 154 | GLY | 0 | -0.007 | 0.013 | 41.142 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 155 | ILE | 0 | -0.028 | -0.027 | 34.747 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 156 | LYS | 1 | 0.881 | 0.926 | 37.920 | 14.480 | 14.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 157 | ALA | 0 | 0.020 | 0.022 | 35.481 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 158 | LEU | 0 | -0.034 | -0.016 | 36.975 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 159 | ASP | -1 | -0.804 | -0.880 | 36.046 | -16.758 | -16.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 160 | GLU | -1 | -0.948 | -0.984 | 32.179 | -19.293 | -19.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 161 | LYS | 1 | 0.849 | 0.901 | 30.333 | 19.232 | 19.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 162 | THR | 0 | -0.007 | -0.007 | 32.797 | -0.436 | -0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 163 | LEU | 0 | -0.009 | -0.011 | 31.750 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 164 | GLU | -1 | -0.850 | -0.908 | 35.274 | -14.713 | -14.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 165 | ILE | 0 | 0.002 | -0.010 | 33.221 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 166 | THR | 0 | -0.027 | -0.005 | 37.914 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 167 | LEU | 0 | -0.003 | -0.001 | 37.907 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 168 | LYS | 1 | 0.874 | 0.935 | 41.486 | 14.120 | 14.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 169 | SER | 0 | -0.012 | -0.024 | 43.304 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 170 | PRO | 0 | 0.006 | -0.001 | 42.821 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 171 | LYS | 1 | 0.908 | 0.976 | 39.057 | 14.846 | 14.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 172 | PRO | 0 | 0.018 | 0.006 | 38.963 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 173 | TYR | 0 | 0.041 | 0.018 | 35.483 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 174 | PHE | 0 | 0.017 | 0.004 | 34.317 | -0.618 | -0.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 175 | LEU | 0 | 0.025 | 0.006 | 32.912 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 176 | ASP | -1 | -0.767 | -0.876 | 30.369 | -20.931 | -20.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 177 | MET | 0 | -0.029 | -0.006 | 29.515 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 178 | LEU | 0 | -0.031 | -0.006 | 29.393 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 179 | VAL | 0 | -0.067 | -0.017 | 24.177 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 180 | HIS | 0 | 0.009 | 0.015 | 24.593 | -0.954 | -0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 181 | GLN | 0 | 0.024 | 0.007 | 22.737 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 182 | THR | 0 | -0.002 | -0.016 | 24.476 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 183 | PHE | 0 | 0.004 | -0.012 | 27.602 | 0.641 | 0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 184 | ILE | 0 | -0.036 | 0.008 | 21.500 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 185 | PRO | 0 | -0.035 | -0.006 | 24.676 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 186 | VAL | 0 | -0.020 | -0.012 | 21.985 | -1.258 | -1.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 187 | PRO | 0 | -0.015 | -0.001 | 20.369 | 1.047 | 1.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 188 | MET | 0 | 0.016 | 0.021 | 23.581 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 189 | HIS | 0 | -0.032 | -0.023 | 22.589 | 1.096 | 1.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 190 | VAL | 0 | -0.018 | -0.007 | 20.659 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 191 | ILE | 0 | 0.018 | -0.007 | 24.056 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 192 | GLU | -1 | -0.826 | -0.921 | 25.826 | -18.804 | -18.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 193 | LYS | 1 | 0.871 | 0.963 | 24.513 | 23.311 | 23.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 194 | TYR | 0 | 0.007 | -0.008 | 22.058 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 195 | GLY | 0 | 0.048 | 0.037 | 25.326 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 196 | GLN | 0 | -0.022 | -0.026 | 25.257 | -1.142 | -1.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 197 | ARG | 1 | 0.814 | 0.869 | 20.938 | 24.608 | 24.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 198 | TRP | 0 | -0.031 | -0.021 | 19.471 | -1.792 | -1.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 199 | THR | 0 | -0.018 | -0.012 | 18.134 | -0.985 | -0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 200 | ASP | -1 | -0.772 | -0.844 | 16.596 | -29.212 | -29.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 201 | PRO | 0 | -0.042 | -0.038 | 11.476 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 202 | GLU | -1 | -0.941 | -0.970 | 13.376 | -34.380 | -34.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 203 | ASN | 0 | -0.065 | -0.029 | 15.635 | 1.015 | 1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 204 | MET | 0 | -0.034 | 0.009 | 14.807 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 205 | VAL | 0 | -0.068 | -0.021 | 15.273 | -2.022 | -2.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 206 | VAL | 0 | -0.007 | -0.016 | 13.342 | 0.855 | 0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 207 | SER | 0 | 0.065 | 0.023 | 16.648 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 208 | GLY | 0 | -0.022 | 0.005 | 16.232 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 209 | PRO | 0 | 0.011 | 0.000 | 12.289 | -1.061 | -1.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 210 | PHE | 0 | -0.021 | -0.015 | 7.147 | -4.512 | -4.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 211 | LYS | 1 | 0.919 | 0.959 | 9.577 | 52.311 | 52.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 212 | LEU | 0 | 0.073 | 0.024 | 8.811 | -5.617 | -5.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 214 | SER | 0 | -0.025 | -0.026 | 7.236 | 2.128 | 2.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 215 | ARG | 1 | 0.877 | 0.915 | 9.419 | 30.764 | 30.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 216 | VAL | 0 | -0.023 | 0.001 | 11.562 | 0.996 | 0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 217 | LEU | 0 | 0.028 | 0.014 | 13.881 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 218 | ASN | 0 | -0.038 | -0.021 | 17.063 | 1.359 | 1.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 219 | GLU | -1 | -0.827 | -0.899 | 12.760 | -39.875 | -39.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 220 | LYS | 1 | 0.823 | 0.905 | 8.427 | 46.322 | 46.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 221 | VAL | 0 | 0.034 | 0.029 | 10.584 | 1.138 | 1.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 223 | LEU | 0 | 0.062 | 0.031 | 6.025 | 3.254 | 3.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 225 | LYS | 1 | 0.881 | 0.943 | 5.737 | 64.486 | 64.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 226 | ASN | 0 | -0.008 | -0.004 | 7.852 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 227 | ASN | 0 | 0.003 | -0.027 | 10.072 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 228 | LYS | 1 | 0.903 | 0.966 | 12.521 | 32.714 | 32.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 229 | TYR | 0 | 0.030 | 0.039 | 14.666 | 1.769 | 1.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 230 | TYR | 0 | 0.026 | 0.003 | 16.359 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 231 | ASN | 0 | -0.044 | -0.036 | 17.905 | 1.242 | 1.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 232 | SER | 0 | -0.020 | -0.013 | 12.930 | -1.327 | -1.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 233 | LYS | 1 | 0.883 | 0.940 | 12.759 | 28.015 | 28.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 234 | ASP | -1 | -0.802 | -0.883 | 13.572 | -35.239 | -35.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 235 | VAL | 0 | -0.037 | -0.002 | 9.436 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 236 | VAL | 0 | 0.000 | -0.002 | 8.298 | -2.774 | -2.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 237 | LEU | 0 | 0.010 | 0.020 | 6.004 | -8.997 | -8.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 242 | PHE | 0 | 0.080 | 0.043 | 7.138 | 2.749 | 2.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 243 | PHE | 0 | 0.035 | -0.005 | 8.251 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 244 | VAL | 0 | -0.038 | -0.006 | 12.524 | 2.076 | 2.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 245 | THR | 0 | 0.017 | -0.012 | 15.782 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 246 | ASP | -1 | -0.798 | -0.897 | 18.970 | -25.275 | -25.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 247 | ASN | 0 | -0.070 | -0.024 | 21.806 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 248 | SER | 0 | 0.024 | -0.016 | 21.473 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 249 | ILE | 0 | 0.020 | 0.002 | 22.077 | -0.813 | -0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 250 | THR | 0 | -0.032 | -0.020 | 18.595 | -0.458 | -0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 251 | ALA | 0 | 0.026 | 0.015 | 17.426 | -1.236 | -1.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 252 | TYR | 0 | 0.029 | -0.002 | 17.866 | -1.032 | -1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 253 | ASN | 0 | 0.001 | -0.008 | 20.079 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 254 | MET | 0 | -0.006 | 0.002 | 13.222 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 255 | TYR | 0 | -0.103 | -0.073 | 15.717 | -2.074 | -2.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 256 | LEU | 0 | -0.040 | -0.024 | 16.740 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 257 | ASN | 0 | -0.106 | -0.051 | 16.980 | 1.236 | 1.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 258 | ASP | -1 | -0.839 | -0.900 | 13.655 | -46.382 | -46.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 259 | GLU | -1 | -0.899 | -0.937 | 11.723 | -41.460 | -41.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 260 | LEU | 0 | -0.107 | -0.065 | 10.768 | -3.739 | -3.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 261 | ASP | -1 | -0.764 | -0.865 | 9.487 | -55.843 | -55.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 262 | ALA | 0 | 0.000 | -0.007 | 12.735 | 2.374 | 2.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 263 | ILE | 0 | -0.037 | -0.009 | 14.906 | -0.909 | -0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 264 | PHE | 0 | 0.019 | 0.002 | 16.410 | 1.118 | 1.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 265 | LYS | 1 | 0.842 | 0.904 | 19.357 | 24.215 | 24.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 266 | ASN | 0 | -0.071 | -0.037 | 20.335 | 2.295 | 2.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 267 | VAL | 0 | 0.020 | 0.006 | 21.994 | -0.594 | -0.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 268 | PRO | 0 | -0.006 | -0.014 | 23.264 | 0.816 | 0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 269 | PRO | 0 | -0.007 | 0.004 | 26.387 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 270 | ASP | -1 | -0.854 | -0.923 | 29.778 | -18.086 | -18.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 271 | LEU | 0 | 0.036 | 0.016 | 26.604 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 272 | LEU | 0 | 0.001 | 0.015 | 28.008 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 273 | LYS | 1 | 0.815 | 0.894 | 30.135 | 17.006 | 17.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 274 | ASP | -1 | -0.854 | -0.920 | 30.244 | -18.919 | -18.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 275 | LEU | 0 | -0.062 | -0.041 | 24.896 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 276 | LYS | 1 | 0.840 | 0.918 | 27.799 | 18.070 | 18.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 277 | LEU | 0 | -0.053 | -0.015 | 30.289 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 278 | ARG | 1 | 0.806 | 0.883 | 22.201 | 26.285 | 26.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 279 | ASP | -1 | -0.860 | -0.929 | 24.974 | -23.352 | -23.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 280 | ASP | -1 | -0.756 | -0.810 | 20.629 | -29.089 | -29.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 281 | TYR | 0 | -0.011 | -0.014 | 21.784 | -0.709 | -0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 282 | TYR | 0 | 0.017 | 0.014 | 21.305 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 283 | SER | 0 | -0.024 | -0.026 | 25.000 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 284 | MET | 0 | -0.014 | 0.009 | 27.302 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 285 | GLY | 0 | 0.015 | 0.027 | 29.080 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 286 | ILE | 0 | -0.038 | -0.018 | 26.756 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 287 | ASN | 0 | 0.036 | 0.009 | 30.248 | 0.967 | 0.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 288 | SER | 0 | -0.069 | -0.055 | 29.327 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 289 | THR | 0 | 0.000 | 0.005 | 31.470 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 290 | SER | 0 | 0.022 | 0.030 | 33.444 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 291 | PHE | 0 | 0.041 | 0.002 | 35.024 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 292 | TYR | 0 | 0.011 | 0.000 | 35.921 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 293 | SER | 0 | -0.001 | -0.014 | 38.145 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 294 | LEU | 0 | -0.057 | -0.031 | 39.810 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 295 | ASN | 0 | 0.037 | 0.018 | 42.478 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 296 | MET | 0 | -0.006 | 0.009 | 43.948 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 297 | LYS | 1 | 0.880 | 0.938 | 45.872 | 12.745 | 12.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 298 | VAL | 0 | 0.014 | 0.022 | 45.023 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 299 | LYS | 1 | 0.847 | 0.927 | 48.180 | 11.299 | 11.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 300 | PRO | 0 | -0.015 | -0.006 | 50.634 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 301 | LEU | 0 | 0.043 | 0.004 | 45.275 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 302 | ASP | -1 | -0.749 | -0.853 | 49.354 | -11.642 | -11.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 303 | ASN | 0 | -0.016 | -0.006 | 51.331 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 304 | VAL | 0 | 0.053 | 0.026 | 51.910 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 305 | LYS | 1 | 0.895 | 0.953 | 52.544 | 10.309 | 10.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 306 | VAL | 0 | 0.013 | 0.019 | 50.021 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 307 | ARG | 1 | 0.799 | 0.895 | 47.083 | 12.282 | 12.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 308 | LYS | 1 | 0.930 | 0.989 | 48.457 | 11.211 | 11.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 309 | ALA | 0 | 0.002 | -0.005 | 50.533 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 310 | LEU | 0 | 0.017 | 0.005 | 46.363 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 311 | SER | 0 | 0.022 | 0.020 | 46.034 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 312 | PHE | 0 | -0.012 | -0.013 | 46.980 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 313 | ALA | 0 | 0.014 | 0.015 | 49.033 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 314 | ILE | 0 | 0.014 | 0.013 | 42.468 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 315 | ASP | -1 | -0.806 | -0.868 | 45.797 | -13.584 | -13.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 316 | ARG | 1 | 0.800 | 0.869 | 42.065 | 13.628 | 13.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 317 | LYS | 1 | 0.894 | 0.968 | 41.419 | 13.523 | 13.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 318 | THR | 0 | -0.062 | -0.068 | 42.012 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 319 | LEU | 0 | -0.006 | 0.010 | 37.218 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 320 | THR | 0 | 0.020 | -0.011 | 37.215 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 321 | GLU | -1 | -0.862 | -0.933 | 37.254 | -14.841 | -14.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 322 | SER | 0 | -0.083 | -0.054 | 38.882 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 323 | VAL | 0 | -0.086 | -0.025 | 35.873 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 324 | LEU | 0 | -0.014 | 0.003 | 32.526 | -0.390 | -0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 325 | ASN | 0 | 0.014 | 0.013 | 33.105 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 326 | ASP | -1 | -0.639 | -0.805 | 31.417 | -18.859 | -18.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 327 | SER | 0 | -0.113 | -0.055 | 32.431 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 328 | SER | 0 | -0.012 | -0.015 | 33.063 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 329 | ILE | 0 | 0.004 | 0.006 | 35.228 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 330 | PRO | 0 | -0.031 | -0.005 | 38.534 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 331 | THR | 0 | -0.018 | -0.029 | 40.018 | 0.433 | 0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 332 | ARG | 1 | 0.831 | 0.895 | 42.622 | 12.755 | 12.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 333 | ARG | 1 | 0.758 | 0.859 | 41.802 | 14.728 | 14.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 334 | ALA | 0 | 0.012 | 0.005 | 40.318 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 335 | THR | 0 | -0.031 | -0.037 | 38.093 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 336 | PRO | 0 | -0.011 | 0.011 | 34.378 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 337 | ASP | -1 | -0.810 | -0.872 | 37.399 | -14.479 | -14.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 338 | TYR | 0 | -0.004 | -0.016 | 34.577 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 339 | ILE | 0 | -0.016 | -0.010 | 38.951 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 340 | ASP | -1 | -0.871 | -0.932 | 40.812 | -14.337 | -14.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 341 | TYR | 0 | -0.114 | -0.097 | 41.657 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 342 | SER | 0 | 0.026 | 0.028 | 42.004 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 343 | TYR | 0 | -0.063 | -0.060 | 43.858 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 344 | LYS | 1 | 0.892 | 0.951 | 45.883 | 12.609 | 12.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 345 | SER | 0 | 0.061 | 0.041 | 47.176 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 346 | ASN | 0 | -0.028 | -0.029 | 49.276 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 347 | LEU | 0 | 0.014 | 0.024 | 48.389 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 348 | SER | 0 | -0.008 | -0.005 | 49.440 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 349 | LEU | 0 | 0.050 | 0.026 | 44.567 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 350 | PHE | 0 | -0.028 | -0.005 | 46.905 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 351 | ASP | -1 | -0.844 | -0.927 | 49.506 | -11.060 | -11.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 352 | ALA | 0 | 0.055 | 0.025 | 52.699 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 353 | GLU | -1 | -0.801 | -0.878 | 53.767 | -10.640 | -10.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 354 | MET | 0 | -0.033 | -0.017 | 55.443 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 355 | ALA | 0 | -0.022 | 0.000 | 52.487 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 356 | LYS | 1 | 0.860 | 0.906 | 54.439 | 10.838 | 10.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 357 | LYS | 1 | 0.818 | 0.901 | 56.910 | 10.029 | 10.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 358 | LEU | 0 | -0.027 | -0.024 | 54.470 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 359 | LEU | 0 | 0.035 | 0.012 | 53.347 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 360 | ALA | 0 | -0.003 | -0.006 | 56.491 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 361 | ASP | -1 | -0.840 | -0.900 | 60.183 | -9.904 | -9.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 362 | ALA | 0 | -0.081 | -0.042 | 56.493 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 363 | GLY | 0 | -0.001 | 0.004 | 58.549 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 364 | TYR | 0 | -0.021 | -0.006 | 56.255 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 365 | PRO | 0 | 0.018 | 0.007 | 57.686 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 366 | ASN | 0 | -0.021 | -0.024 | 57.941 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 367 | GLY | 0 | 0.085 | 0.056 | 55.250 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 368 | ASN | 0 | -0.030 | -0.012 | 55.876 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 369 | ASN | 0 | -0.017 | -0.028 | 57.727 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 370 | PHE | 0 | 0.011 | 0.012 | 49.118 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 371 | PRO | 0 | -0.012 | 0.005 | 50.712 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 372 | LEU | 0 | -0.030 | -0.022 | 46.920 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 373 | LEU | 0 | -0.005 | 0.013 | 45.284 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 374 | LYS | 1 | 0.878 | 0.915 | 40.574 | 14.474 | 14.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 375 | VAL | 0 | -0.016 | -0.014 | 37.996 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 376 | LYS | 1 | 0.845 | 0.910 | 35.129 | 16.158 | 16.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 377 | TYR | 0 | -0.014 | -0.015 | 31.436 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 378 | ASN | 0 | 0.050 | 0.045 | 26.348 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 379 | THR | 0 | -0.010 | -0.024 | 26.502 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 380 | SER | 0 | 0.063 | 0.027 | 26.030 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 381 | ASP | -1 | -0.763 | -0.854 | 26.198 | -21.256 | -21.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 382 | SER | 0 | -0.007 | 0.010 | 28.074 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 383 | GLN | 0 | 0.034 | -0.001 | 28.859 | 1.190 | 1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 384 | ARG | 1 | 0.873 | 0.948 | 29.378 | 19.935 | 19.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 385 | LYS | 1 | 0.932 | 0.947 | 33.043 | 18.288 | 18.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 386 | ILE | 0 | -0.033 | -0.003 | 32.486 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 387 | ALA | 0 | 0.023 | 0.013 | 35.529 | 0.567 | 0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 388 | GLU | -1 | -0.895 | -0.965 | 36.664 | -16.171 | -16.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 389 | PHE | 0 | -0.007 | -0.003 | 38.806 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 390 | ILE | 0 | -0.019 | -0.010 | 39.365 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 391 | GLN | 0 | -0.033 | -0.017 | 41.493 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 392 | ASN | 0 | -0.044 | -0.021 | 43.150 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 393 | GLN | 0 | 0.023 | 0.012 | 44.307 | 0.674 | 0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 394 | TRP | 0 | 0.005 | -0.018 | 42.772 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 395 | LYS | 1 | 0.847 | 0.928 | 47.431 | 12.297 | 12.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 396 | LYS | 1 | 0.871 | 0.924 | 48.282 | 12.999 | 12.999 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 397 | ASN | 0 | -0.061 | -0.037 | 48.796 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 398 | LEU | 0 | -0.017 | -0.019 | 49.997 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 399 | ASN | 0 | -0.051 | -0.009 | 52.709 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 400 | ILE | 0 | 0.002 | 0.019 | 48.570 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 401 | ASN | 0 | 0.000 | -0.004 | 48.514 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 402 | VAL | 0 | 0.041 | 0.025 | 43.505 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 403 | GLN | 0 | -0.017 | -0.006 | 42.191 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 404 | LEU | 0 | -0.001 | 0.006 | 37.504 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 405 | GLU | -1 | -0.843 | -0.915 | 36.055 | -15.453 | -15.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 406 | ASN | 0 | -0.055 | -0.032 | 29.992 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 407 | GLU | -1 | -0.761 | -0.849 | 30.560 | -17.513 | -17.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 408 | GLU | -1 | -0.739 | -0.872 | 23.529 | -23.686 | -23.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 409 | TRP | 0 | -0.045 | -0.029 | 22.215 | 1.339 | 1.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 410 | SER | 0 | 0.026 | -0.007 | 23.495 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 411 | THR | 0 | -0.063 | -0.020 | 25.789 | 0.820 | 0.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 412 | TYR | 0 | -0.028 | -0.035 | 28.198 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 413 | ILE | 0 | 0.000 | 0.005 | 25.062 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 414 | ASN | 0 | -0.022 | 0.000 | 29.435 | 1.002 | 1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 415 | SER | 0 | -0.002 | -0.042 | 31.675 | 0.722 | 0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 416 | ARG | 1 | 0.766 | 0.875 | 31.665 | 18.698 | 18.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 417 | VAL | 0 | 0.040 | 0.024 | 31.728 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 418 | ASN | 0 | -0.037 | -0.021 | 34.327 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 419 | GLY | 0 | 0.029 | 0.018 | 37.236 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 420 | ASN | 0 | -0.047 | -0.005 | 36.124 | 0.748 | 0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 421 | TYR | 0 | 0.017 | -0.005 | 37.396 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 422 | GLU | -1 | -0.857 | -0.906 | 39.706 | -13.222 | -13.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 423 | ILE | 0 | -0.017 | -0.020 | 40.238 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 424 | ILE | 0 | -0.010 | 0.003 | 33.818 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 425 | ARG | 1 | 0.869 | 0.936 | 28.705 | 19.571 | 19.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 426 | SER | 0 | -0.003 | -0.003 | 33.743 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 427 | GLY | 0 | 0.031 | 0.017 | 33.232 | -0.362 | -0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 428 | TRP | 0 | -0.018 | -0.002 | 31.503 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 429 | SER | 0 | 0.062 | 0.035 | 27.291 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 430 | GLY | 0 | 0.008 | -0.006 | 29.621 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 431 | ASP | -1 | -0.821 | -0.896 | 28.559 | -20.471 | -20.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 432 | TYR | 0 | 0.025 | -0.012 | 29.019 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 433 | ALA | 0 | -0.014 | -0.003 | 31.569 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 434 | ASP | -1 | -0.768 | -0.869 | 33.706 | -15.016 | -15.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 435 | PRO | 0 | -0.016 | -0.002 | 36.452 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 436 | MET | 0 | 0.017 | 0.018 | 38.562 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 437 | THR | 0 | -0.047 | 0.001 | 32.731 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 438 | PHE | 0 | -0.012 | -0.021 | 32.548 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 439 | LEU | 0 | 0.006 | 0.001 | 36.968 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 440 | SER | 0 | 0.062 | 0.015 | 37.620 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 441 | ILE | 0 | -0.014 | 0.007 | 34.661 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 442 | PHE | 0 | -0.053 | -0.010 | 37.979 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 443 | GLN | 0 | 0.016 | 0.026 | 41.325 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 444 | THR | 0 | -0.004 | -0.015 | 42.229 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 445 | GLU | -1 | -0.895 | -0.944 | 41.718 | -14.015 | -14.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 446 | ASN | 0 | -0.032 | -0.013 | 37.955 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 447 | THR | 0 | -0.037 | -0.016 | 37.946 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 448 | SER | 0 | -0.064 | -0.033 | 35.633 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 449 | PHE | 0 | -0.013 | -0.007 | 31.066 | -0.449 | -0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 450 | SER | 0 | -0.026 | -0.030 | 35.257 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 451 | SER | 0 | -0.014 | -0.016 | 38.061 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 452 | TYR | 0 | 0.028 | 0.030 | 39.581 | 0.458 | 0.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 453 | GLY | 0 | 0.022 | -0.002 | 41.881 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 454 | TYR | 0 | -0.092 | -0.068 | 44.448 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 455 | SER | 0 | 0.026 | -0.014 | 45.872 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 456 | ASN | 0 | -0.054 | -0.044 | 48.316 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 457 | SER | 0 | 0.064 | 0.044 | 49.776 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 458 | GLU | -1 | -0.764 | -0.861 | 51.683 | -11.344 | -11.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 459 | TYR | 0 | -0.083 | -0.061 | 42.561 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 460 | ASP | -1 | -0.734 | -0.850 | 46.320 | -13.277 | -13.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 461 | GLU | -1 | -0.914 | -0.968 | 47.950 | -11.541 | -11.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 462 | LEU | 0 | -0.078 | -0.038 | 49.571 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 463 | LEU | 0 | 0.015 | 0.016 | 42.896 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 464 | ILE | 0 | 0.070 | 0.047 | 46.135 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 465 | LYS | 1 | 0.924 | 0.957 | 47.905 | 11.576 | 11.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 466 | SER | 0 | -0.070 | -0.054 | 45.367 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 467 | ASP | -1 | -0.841 | -0.926 | 43.023 | -14.550 | -14.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 468 | ASN | 0 | -0.105 | -0.054 | 45.679 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 469 | GLU | -1 | -0.906 | -0.937 | 48.922 | -11.747 | -11.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 470 | ARG | 1 | 0.856 | 0.904 | 47.164 | 12.815 | 12.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 471 | ASP | -1 | -0.907 | -0.947 | 48.361 | -12.333 | -12.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 472 | ILE | 0 | 0.063 | 0.019 | 44.470 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 473 | PHE | 0 | 0.016 | 0.011 | 47.458 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 474 | LYS | 1 | 0.907 | 0.953 | 49.986 | 11.476 | 11.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 475 | ARG | 1 | 0.823 | 0.889 | 41.066 | 14.650 | 14.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 476 | GLN | 0 | 0.023 | 0.018 | 46.068 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 477 | GLU | -1 | -0.845 | -0.915 | 47.636 | -12.272 | -12.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 478 | ILE | 0 | -0.076 | -0.034 | 48.823 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 479 | LEU | 0 | 0.023 | 0.010 | 43.060 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 480 | LYS | 1 | 0.841 | 0.926 | 46.746 | 12.655 | 12.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 481 | LYS | 1 | 0.843 | 0.928 | 48.418 | 11.384 | 11.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 482 | ALA | 0 | 0.041 | 0.019 | 46.598 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 483 | GLU | -1 | -0.691 | -0.810 | 42.916 | -14.423 | -14.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 484 | ALA | 0 | 0.032 | 0.012 | 46.232 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 485 | ILE | 0 | -0.035 | -0.007 | 49.438 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 486 | ILE | 0 | 0.002 | 0.005 | 43.073 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 487 | ILE | 0 | -0.017 | 0.000 | 44.527 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 488 | GLU | -1 | -0.942 | -0.976 | 47.345 | -11.867 | -11.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 489 | ARG | 1 | 0.720 | 0.851 | 51.104 | 11.782 | 11.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 490 | ASP | -1 | -0.735 | -0.845 | 49.454 | -11.892 | -11.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 491 | PHE | 0 | 0.007 | -0.006 | 47.293 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 492 | PRO | 0 | 0.036 | 0.024 | 44.086 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 493 | ALA | 0 | 0.038 | 0.037 | 40.715 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 494 | VAL | 0 | -0.058 | -0.014 | 42.170 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 495 | PHE | 0 | 0.045 | 0.025 | 39.718 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 496 | LEU | 0 | -0.042 | -0.007 | 37.876 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 497 | ASN | 0 | 0.018 | -0.020 | 35.376 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 498 | ILE | 0 | 0.020 | 0.027 | 34.615 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 499 | THR | 0 | -0.024 | -0.019 | 29.730 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 500 | SER | 0 | 0.032 | 0.003 | 30.672 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 501 | SER | 0 | -0.050 | -0.007 | 25.186 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 502 | SER | 0 | 0.017 | 0.014 | 25.605 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 503 | TYR | 0 | -0.060 | -0.079 | 20.437 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 504 | LEU | 0 | -0.019 | 0.005 | 19.756 | 1.123 | 1.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 505 | PHE | 0 | -0.008 | -0.012 | 14.724 | -1.988 | -1.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 506 | ARG | 1 | 0.825 | 0.879 | 14.753 | 39.255 | 39.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 507 | ASN | 0 | -0.013 | -0.037 | 15.724 | -2.710 | -2.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 508 | ASP | -1 | -0.803 | -0.861 | 17.469 | -35.702 | -35.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 509 | LYS | 1 | 0.777 | 0.889 | 10.842 | 50.206 | 50.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 510 | TRP | 0 | -0.088 | -0.060 | 7.012 | -5.075 | -5.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 511 | LYS | 1 | 0.874 | 0.919 | 14.024 | 39.519 | 39.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 512 | GLY | 0 | 0.010 | -0.008 | 14.810 | -2.427 | -2.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 513 | TRP | 0 | -0.037 | -0.023 | 16.055 | -1.098 | -1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 514 | GLU | -1 | -0.935 | -0.961 | 17.907 | -24.834 | -24.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 515 | PRO | 0 | -0.036 | -0.010 | 21.551 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 516 | ASN | 0 | 0.031 | -0.017 | 22.765 | 1.263 | 1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 517 | ILE | 0 | 0.040 | 0.012 | 25.755 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 518 | SER | 0 | -0.030 | -0.033 | 26.513 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 519 | GLU | -1 | -0.769 | -0.837 | 22.254 | -25.165 | -25.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 520 | ARG | 1 | 0.799 | 0.892 | 21.405 | 20.921 | 20.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 521 | PHE | 0 | -0.001 | 0.005 | 17.708 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 522 | ASN | 0 | 0.054 | 0.049 | 15.741 | -3.202 | -3.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 523 | LEU | 0 | 0.034 | -0.004 | 12.147 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 524 | SER | 0 | -0.063 | -0.046 | 11.240 | -3.425 | -3.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 525 | GLU | -1 | -0.830 | -0.907 | 12.322 | -33.085 | -33.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 526 | ILE | 0 | -0.018 | 0.009 | 10.894 | 0.808 | 0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 527 | LYS | 1 | 0.825 | 0.909 | 11.073 | 37.660 | 37.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 528 | PRO | 0 | 0.025 | 0.019 | 8.952 | 1.142 | 1.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 529 | ILE | -1 | -0.863 | -0.904 | 11.715 | -36.163 | -36.163 | 0.000 | 0.000 | 0.000 | 0.000 |