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: KV9N3
Calculation Name: 1VR5-A-Xray547
Preferred Name:
Target Type:
Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | acetate ion | 1,2-ethanediol | formic acid | chloride ion
Ligand 3-letter code: EPE | ACT | EDO | FMT | CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1VR5
Chain ID: A
UniProt ID: Q9X0V0
Base Structure: X-ray
Registration Date: 2025-10-05
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 | 536 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -11927909.171784 |
|---|---|
| FMO2-HF: Nuclear repulsion | 11714268.773865 |
| FMO2-HF: Total energy | -213640.397918 |
| FMO2-MP2: Total energy | -214275.12901 |
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:0:HIS)
Summations of interaction energy for
fragment #1(A:0:HIS)
| 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. |
| -104.855 | -94.151 | 6.168 | -5.372 | -11.498 | -0.037 |
Interaction energy analysis for fragmet #1(A:0:HIS)
| 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 | 24 | ARG | 1 | 0.817 | 0.876 | 3.844 | 33.414 | 34.623 | -0.010 | -0.372 | -0.826 | 0.001 |
| 6 | A | 27 | THR | 0 | -0.046 | -0.037 | 2.516 | -8.309 | -6.028 | 1.303 | -1.398 | -2.186 | -0.019 |
| 7 | A | 28 | LEU | 0 | 0.006 | 0.025 | 4.824 | 2.034 | 2.039 | -0.001 | -0.012 | 0.009 | 0.000 |
| 8 | A | 29 | TYR | 0 | -0.030 | -0.024 | 3.412 | -5.992 | -5.221 | 0.023 | -0.285 | -0.510 | -0.002 |
| 172 | A | 193 | GLU | -1 | -0.850 | -0.891 | 2.676 | -62.371 | -59.783 | 0.894 | -1.589 | -1.893 | -0.018 |
| 173 | A | 194 | SER | 0 | -0.017 | -0.019 | 3.683 | -0.166 | -0.064 | -0.001 | -0.022 | -0.079 | 0.000 |
| 180 | A | 201 | VAL | 0 | -0.058 | -0.011 | 2.088 | -3.024 | -2.250 | 1.109 | -0.554 | -1.329 | -0.001 |
| 201 | A | 222 | ARG | 1 | 0.766 | 0.833 | 2.779 | 46.569 | 49.072 | 2.822 | -1.031 | -4.293 | 0.003 |
| 203 | A | 224 | VAL | 0 | -0.066 | -0.026 | 3.324 | -2.952 | -2.481 | 0.029 | -0.109 | -0.391 | -0.001 |
| 4 | A | 25 | ASN | 0 | 0.043 | 0.018 | 5.944 | -1.007 | -1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 26 | LYS | 1 | 0.879 | 0.937 | 5.498 | 33.136 | 33.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 30 | TRP | 0 | 0.020 | -0.002 | 8.530 | 1.707 | 1.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 31 | GLY | 0 | 0.085 | 0.031 | 11.097 | -1.029 | -1.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 32 | GLY | 0 | 0.015 | 0.012 | 13.856 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 33 | ALA | 0 | -0.037 | -0.011 | 16.159 | 0.971 | 0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 34 | LEU | 0 | 0.018 | 0.027 | 12.510 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 35 | TRP | 0 | 0.021 | -0.004 | 16.068 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 36 | SER | 0 | -0.025 | -0.003 | 18.465 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 37 | PRO | 0 | 0.027 | -0.004 | 15.912 | -0.757 | -0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 38 | PRO | 0 | -0.044 | -0.010 | 11.745 | 0.868 | 0.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 39 | SER | 0 | 0.000 | 0.004 | 14.492 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 40 | ASN | 0 | 0.019 | 0.009 | 16.722 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 41 | TRP | 0 | 0.036 | 0.009 | 11.786 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 42 | ASN | 0 | 0.017 | 0.001 | 17.331 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 43 | PRO | 0 | -0.039 | -0.012 | 20.744 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 44 | PHE | 0 | 0.034 | 0.001 | 22.703 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 45 | THR | 0 | -0.013 | -0.002 | 23.160 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 46 | PRO | 0 | 0.009 | -0.001 | 21.933 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 47 | TRP | 0 | -0.041 | -0.018 | 22.304 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 48 | ASN | 0 | -0.013 | -0.014 | 22.694 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 49 | ALA | 0 | -0.052 | -0.001 | 18.550 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 50 | VAL | 0 | 0.006 | 0.004 | 12.550 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 51 | ALA | 0 | 0.026 | 0.028 | 15.901 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 52 | GLY | 0 | 0.032 | 0.013 | 14.664 | -1.081 | -1.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 53 | THR | 0 | -0.005 | -0.026 | 16.000 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 54 | ILE | 0 | -0.010 | -0.004 | 16.890 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 55 | GLY | 0 | 0.008 | -0.008 | 18.863 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 56 | LEU | 0 | -0.039 | -0.017 | 11.967 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 57 | VAL | 0 | -0.020 | 0.015 | 13.641 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 58 | TYR | 0 | 0.036 | 0.011 | 16.309 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 59 | GLU | -1 | -0.705 | -0.817 | 20.097 | -13.886 | -13.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 60 | PRO | 0 | 0.032 | 0.040 | 22.594 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 61 | LEU | 0 | 0.040 | 0.005 | 26.153 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 62 | PHE | 0 | -0.016 | -0.020 | 29.147 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 63 | LEU | 0 | -0.001 | 0.018 | 23.938 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 64 | TYR | 0 | -0.025 | -0.049 | 27.804 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 65 | ASP | -1 | -0.773 | -0.862 | 28.418 | -10.525 | -10.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 66 | PRO | 0 | 0.016 | -0.005 | 28.501 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 67 | LEU | 0 | -0.005 | -0.006 | 27.835 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 68 | ASN | 0 | -0.088 | -0.063 | 30.952 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 69 | ASP | -1 | -0.834 | -0.877 | 34.032 | -7.889 | -7.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 70 | LYS | 1 | 0.831 | 0.912 | 29.927 | 10.205 | 10.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 71 | PHE | 0 | 0.020 | 0.001 | 32.071 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 72 | GLU | -1 | -0.798 | -0.887 | 27.556 | -10.899 | -10.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 73 | PRO | 0 | -0.018 | -0.002 | 29.607 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 74 | TRP | 0 | 0.017 | 0.004 | 21.110 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 75 | LEU | 0 | 0.011 | 0.014 | 24.295 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 76 | ALA | 0 | -0.021 | -0.004 | 27.797 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 77 | GLU | -1 | -0.856 | -0.906 | 30.979 | -9.019 | -9.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 78 | LYS | 1 | 0.836 | 0.889 | 33.365 | 7.546 | 7.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 79 | GLY | 0 | 0.035 | 0.011 | 36.291 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 80 | GLU | -1 | -0.887 | -0.919 | 37.776 | -7.310 | -7.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 81 | TRP | 0 | 0.028 | 0.006 | 41.179 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 82 | VAL | 0 | -0.025 | -0.006 | 44.052 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 83 | SER | 0 | -0.031 | -0.050 | 46.720 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 84 | ASN | 0 | 0.026 | 0.008 | 47.527 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 85 | ASN | 0 | 0.008 | 0.007 | 47.033 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 86 | GLU | -1 | -0.815 | -0.856 | 45.243 | -6.424 | -6.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 87 | TYR | 0 | 0.042 | 0.021 | 36.807 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 88 | VAL | 0 | -0.013 | -0.006 | 40.625 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 89 | LEU | 0 | -0.006 | -0.002 | 33.375 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 90 | THR | 0 | 0.004 | 0.005 | 36.057 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 91 | LEU | 0 | 0.012 | 0.015 | 30.336 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 92 | ARG | 1 | 0.884 | 0.949 | 28.200 | 10.605 | 10.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 93 | LYS | 1 | 0.955 | 0.971 | 31.148 | 8.457 | 8.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 94 | GLY | 0 | 0.028 | 0.014 | 28.370 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 95 | LEU | 0 | -0.002 | 0.025 | 25.638 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 96 | ARG | 1 | 0.854 | 0.910 | 22.968 | 11.796 | 11.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 97 | TRP | 0 | 0.000 | -0.006 | 21.363 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 98 | GLN | 0 | -0.046 | -0.045 | 14.946 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 99 | ASP | -1 | -0.779 | -0.867 | 17.513 | -13.414 | -13.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 100 | GLY | 0 | -0.009 | 0.002 | 19.785 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 101 | VAL | 0 | -0.050 | -0.014 | 22.070 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 102 | PRO | 0 | -0.047 | -0.038 | 24.760 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 103 | LEU | 0 | 0.005 | 0.029 | 24.167 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 104 | THR | 0 | -0.005 | -0.025 | 27.285 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 105 | ALA | 0 | 0.073 | 0.019 | 31.012 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 106 | ASP | -1 | -0.816 | -0.874 | 33.045 | -8.327 | -8.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 107 | ASP | -1 | -0.734 | -0.861 | 28.306 | -10.377 | -10.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 108 | VAL | 0 | -0.005 | 0.018 | 30.066 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 109 | VAL | 0 | 0.024 | 0.006 | 31.760 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 110 | PHE | 0 | 0.003 | 0.006 | 29.058 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 111 | THR | 0 | 0.020 | -0.004 | 29.065 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 112 | PHE | 0 | 0.037 | 0.028 | 31.117 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 113 | GLU | -1 | -0.833 | -0.921 | 34.530 | -7.431 | -7.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 114 | ILE | 0 | -0.048 | -0.010 | 30.412 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 115 | ALA | 0 | 0.006 | 0.003 | 33.459 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 116 | LYS | 1 | 0.806 | 0.910 | 35.151 | 7.492 | 7.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 117 | LYS | 1 | 0.841 | 0.932 | 35.669 | 8.346 | 8.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 118 | TYR | 0 | -0.061 | -0.068 | 32.849 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 119 | THR | 0 | 0.039 | 0.010 | 35.768 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 120 | GLY | 0 | 0.040 | 0.033 | 34.659 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 121 | ILE | 0 | -0.039 | -0.010 | 30.742 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 122 | SER | 0 | 0.017 | 0.005 | 29.526 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 123 | TYR | 0 | -0.025 | -0.036 | 29.261 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 124 | SER | 0 | -0.008 | -0.016 | 33.872 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 125 | PRO | 0 | -0.001 | -0.005 | 36.607 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 126 | VAL | 0 | 0.051 | 0.026 | 36.366 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 127 | TRP | 0 | -0.038 | -0.029 | 37.133 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 128 | ASN | 0 | -0.045 | -0.008 | 41.368 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 129 | TRP | 0 | -0.016 | -0.012 | 38.343 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 130 | LEU | 0 | -0.031 | -0.011 | 38.697 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 131 | GLY | 0 | 0.010 | 0.006 | 42.580 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 132 | ARG | 1 | 0.805 | 0.870 | 43.235 | 6.417 | 6.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 133 | ILE | 0 | 0.028 | 0.019 | 37.272 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 134 | GLU | -1 | -0.814 | -0.887 | 41.549 | -6.428 | -6.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 135 | ARG | 1 | 0.739 | 0.836 | 36.013 | 7.977 | 7.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 136 | VAL | 0 | -0.032 | -0.014 | 41.248 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 137 | ASP | -1 | -0.776 | -0.875 | 39.475 | -7.618 | -7.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 138 | GLU | -1 | -0.899 | -0.960 | 36.642 | -8.070 | -8.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 139 | ARG | 1 | 0.716 | 0.813 | 34.583 | 8.309 | 8.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 140 | THR | 0 | -0.026 | -0.016 | 35.726 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 141 | LEU | 0 | -0.013 | -0.005 | 35.373 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 142 | LYS | 1 | 0.839 | 0.914 | 39.274 | 6.542 | 6.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 143 | PHE | 0 | -0.004 | 0.009 | 35.398 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 144 | VAL | 0 | -0.005 | -0.004 | 41.466 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 145 | PHE | 0 | 0.005 | -0.007 | 39.917 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 146 | SER | 0 | -0.023 | -0.006 | 45.565 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 147 | ASP | -1 | -0.792 | -0.859 | 46.378 | -6.441 | -6.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 148 | PRO | 0 | 0.003 | -0.014 | 45.208 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 149 | ARG | 1 | 0.847 | 0.928 | 42.184 | 7.066 | 7.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 150 | TYR | 0 | -0.046 | -0.036 | 41.456 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 151 | GLN | 0 | -0.007 | 0.024 | 39.995 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 152 | GLU | -1 | -0.783 | -0.885 | 38.105 | -7.813 | -7.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 153 | TRP | 0 | -0.025 | -0.014 | 36.630 | -0.303 | -0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 154 | LYS | 1 | 0.885 | 0.941 | 35.751 | 7.523 | 7.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 155 | GLN | 0 | 0.046 | 0.018 | 31.778 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 156 | MET | 0 | 0.021 | 0.021 | 31.949 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 157 | LEU | 0 | -0.040 | -0.001 | 31.431 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 158 | ILE | 0 | -0.009 | -0.015 | 28.468 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 159 | ASN | 0 | -0.044 | -0.022 | 27.208 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 160 | THR | 0 | -0.004 | -0.002 | 27.629 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 161 | PRO | 0 | -0.056 | -0.012 | 23.620 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 162 | ILE | 0 | 0.006 | -0.007 | 25.469 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 163 | VAL | 0 | -0.002 | -0.006 | 24.232 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 164 | PRO | 0 | -0.010 | 0.002 | 22.297 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 165 | LYS | 1 | 0.976 | 0.983 | 25.562 | 8.709 | 8.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 166 | HIS | 1 | 0.769 | 0.869 | 23.613 | 11.573 | 11.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 167 | ILE | 0 | -0.045 | -0.009 | 22.343 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 168 | TRP | 0 | -0.011 | -0.019 | 22.029 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 169 | GLU | -1 | -0.909 | -0.970 | 27.756 | -8.982 | -8.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 170 | ASN | 0 | -0.073 | -0.044 | 29.605 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 171 | LYS | 1 | 0.901 | 0.999 | 24.925 | 11.141 | 11.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 172 | THR | 0 | -0.004 | -0.009 | 31.116 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 173 | GLU | -1 | -0.792 | -0.910 | 31.790 | -8.443 | -8.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 174 | GLU | -1 | -0.822 | -0.910 | 31.457 | -9.128 | -9.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 175 | GLU | -1 | -0.869 | -0.903 | 28.704 | -9.639 | -9.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 176 | VAL | 0 | -0.064 | -0.028 | 27.172 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 177 | LEU | 0 | -0.001 | -0.006 | 26.672 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 178 | GLN | 0 | -0.056 | -0.042 | 27.066 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 179 | ALA | 0 | -0.058 | -0.005 | 23.112 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 180 | ALA | 0 | 0.058 | 0.017 | 19.051 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 181 | ASN | 0 | -0.083 | -0.070 | 18.795 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 182 | GLU | -1 | -0.873 | -0.942 | 15.075 | -16.866 | -16.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 183 | ASN | 0 | -0.075 | -0.038 | 12.504 | -0.752 | -0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 184 | PRO | 0 | -0.003 | 0.025 | 13.078 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 185 | VAL | 0 | 0.009 | -0.001 | 15.489 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 186 | GLY | 0 | 0.043 | 0.027 | 16.931 | 0.864 | 0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 187 | SER | 0 | -0.066 | -0.081 | 18.558 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 188 | GLY | 0 | -0.017 | 0.021 | 17.869 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 189 | PRO | 0 | 0.010 | 0.005 | 15.350 | -0.627 | -0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 190 | TYR | 0 | -0.026 | -0.037 | 9.528 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 191 | TYR | 0 | 0.040 | 0.036 | 9.015 | 1.244 | 1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 192 | VAL | 0 | 0.028 | 0.008 | 8.690 | -2.122 | -2.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 195 | TRP | 0 | 0.010 | 0.007 | 6.356 | -1.361 | -1.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 196 | ALA | 0 | 0.001 | 0.010 | 8.556 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 197 | ASP | -1 | -0.857 | -0.934 | 10.819 | -17.328 | -17.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 198 | ASP | -1 | -0.835 | -0.893 | 10.655 | -25.115 | -25.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 199 | ARG | 1 | 0.819 | 0.883 | 5.728 | 32.112 | 32.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 200 | CYS | 0 | 0.037 | 0.036 | 8.489 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 202 | PHE | 0 | 0.053 | 0.022 | 5.500 | 1.591 | 1.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 203 | LYS | 1 | 0.828 | 0.898 | 5.867 | 24.976 | 24.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 204 | LYS | 1 | 0.821 | 0.909 | 7.528 | 23.631 | 23.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 205 | ASN | 0 | -0.035 | -0.032 | 10.954 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 206 | GLY | 0 | 0.010 | -0.002 | 13.851 | 0.841 | 0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 207 | ASN | 0 | -0.006 | -0.001 | 15.634 | 1.074 | 1.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 208 | TRP | 0 | -0.060 | -0.006 | 17.281 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 209 | TRP | 0 | 0.000 | -0.029 | 19.095 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 210 | GLY | 0 | 0.061 | 0.030 | 21.876 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 211 | ILE | 0 | 0.000 | 0.001 | 16.857 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 212 | ARG | 1 | 0.734 | 0.857 | 21.135 | 13.042 | 13.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 213 | GLU | -1 | -0.886 | -0.955 | 24.668 | -10.640 | -10.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 214 | LEU | 0 | -0.092 | -0.044 | 24.088 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 215 | GLY | 0 | 0.005 | 0.027 | 23.986 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 216 | TYR | 0 | -0.035 | -0.019 | 20.486 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 217 | ASP | -1 | -0.785 | -0.890 | 15.836 | -18.519 | -18.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 218 | PRO | 0 | -0.015 | -0.009 | 13.327 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 219 | LYS | 1 | 0.858 | 0.932 | 12.936 | 15.652 | 15.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 220 | PRO | 0 | -0.005 | 0.009 | 8.372 | -1.335 | -1.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 221 | GLU | -1 | -0.827 | -0.893 | 6.175 | -27.112 | -27.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 223 | ILE | 0 | 0.036 | 0.026 | 5.923 | 0.880 | 0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 225 | GLU | -1 | -0.785 | -0.909 | 5.978 | -17.725 | -17.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 226 | LEU | 0 | -0.055 | -0.040 | 7.877 | -1.241 | -1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 227 | ARG | 1 | 0.852 | 0.929 | 10.873 | 17.816 | 17.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 228 | VAL | 0 | -0.032 | -0.022 | 13.776 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 229 | LEU | 0 | -0.006 | -0.007 | 15.895 | 0.832 | 0.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 230 | SER | 0 | 0.026 | 0.015 | 19.190 | 0.783 | 0.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 231 | ASN | 0 | 0.081 | 0.034 | 19.990 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 232 | ASN | 0 | 0.002 | -0.002 | 21.641 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 233 | VAL | 0 | 0.019 | 0.008 | 16.405 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 234 | ALA | 0 | 0.022 | 0.025 | 16.769 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 235 | VAL | 0 | 0.032 | 0.007 | 17.628 | -0.537 | -0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 236 | GLY | 0 | 0.011 | 0.009 | 19.284 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 237 | MET | 0 | -0.027 | -0.024 | 11.269 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 238 | LEU | 0 | -0.020 | 0.005 | 14.887 | -0.754 | -0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 239 | MET | 0 | -0.023 | -0.016 | 16.761 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 240 | LYS | 1 | 0.810 | 0.896 | 15.197 | 19.550 | 19.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 241 | GLY | 0 | 0.019 | 0.023 | 13.900 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 242 | GLU | -1 | -0.903 | -0.942 | 10.534 | -23.581 | -23.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 243 | LEU | 0 | -0.055 | -0.020 | 10.296 | -1.876 | -1.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 244 | ASP | -1 | -0.735 | -0.838 | 9.732 | -26.340 | -26.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 245 | TRP | 0 | -0.034 | -0.018 | 12.923 | 1.119 | 1.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 246 | SER | 0 | 0.003 | -0.023 | 14.346 | -0.805 | -0.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 247 | ASN | 0 | 0.017 | -0.003 | 17.119 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 248 | PHE | 0 | 0.007 | 0.002 | 15.295 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 249 | PHE | 0 | 0.018 | 0.015 | 20.520 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 250 | LEU | 0 | -0.042 | -0.033 | 19.820 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 251 | PRO | 0 | 0.020 | 0.006 | 24.407 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 252 | GLY | 0 | 0.008 | 0.005 | 26.979 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 253 | VAL | 0 | -0.005 | 0.000 | 24.305 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 254 | PRO | 0 | 0.012 | -0.001 | 27.047 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 255 | VAL | 0 | -0.048 | -0.020 | 30.219 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 256 | LEU | 0 | 0.016 | -0.002 | 23.963 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 257 | LYS | 1 | 0.828 | 0.910 | 26.196 | 11.300 | 11.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 258 | LYS | 1 | 0.923 | 0.967 | 27.468 | 9.012 | 9.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 259 | ALA | 0 | -0.055 | -0.022 | 28.852 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 260 | TYR | 0 | -0.032 | -0.025 | 24.200 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 261 | GLY | 0 | 0.007 | 0.029 | 24.830 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 262 | ILE | 0 | -0.019 | -0.021 | 19.113 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 263 | VAL | 0 | -0.001 | 0.017 | 20.332 | 0.740 | 0.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 264 | THR | 0 | 0.002 | -0.004 | 22.598 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 265 | TRP | 0 | -0.002 | 0.006 | 24.817 | -0.217 | -0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 266 | TYR | 0 | -0.001 | 0.021 | 26.621 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 267 | GLU | 0 | -0.008 | -0.039 | 29.063 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 268 | ASN | 0 | -0.028 | -0.024 | 30.660 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 269 | ALA | 0 | 0.059 | 0.036 | 32.536 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 270 | PRO | 0 | 0.034 | 0.020 | 32.696 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 271 | TYR | 0 | -0.014 | -0.009 | 28.447 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 272 | MET | 0 | -0.026 | -0.001 | 25.411 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 273 | LEU | 0 | 0.065 | 0.040 | 26.092 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 274 | PRO | 0 | 0.000 | 0.006 | 28.923 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 275 | ALA | 0 | 0.011 | -0.003 | 27.392 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 276 | ASN | 0 | 0.041 | 0.007 | 29.171 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 277 | THR | 0 | -0.010 | -0.007 | 32.341 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 278 | ALA | 0 | 0.007 | 0.029 | 34.073 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 279 | GLY | 0 | 0.041 | 0.003 | 35.991 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 280 | ILE | 0 | -0.046 | -0.015 | 38.940 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 281 | TYR | 0 | 0.011 | -0.002 | 37.974 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 282 | ILE | 0 | -0.009 | -0.018 | 42.642 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 283 | ASN | 0 | 0.008 | 0.000 | 46.173 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 284 | VAL | 0 | -0.026 | -0.012 | 47.956 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 285 | ASN | 0 | -0.005 | 0.001 | 49.765 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 286 | LYS | 1 | 0.833 | 0.917 | 50.607 | 6.162 | 6.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 287 | TYR | 0 | 0.016 | 0.018 | 53.144 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 288 | PRO | 0 | -0.018 | -0.024 | 54.452 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 289 | LEU | 0 | 0.011 | 0.000 | 49.003 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 290 | SER | 0 | 0.039 | 0.036 | 52.470 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 291 | ILE | 0 | -0.043 | -0.012 | 54.617 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 292 | PRO | 0 | 0.057 | 0.022 | 54.158 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 293 | GLU | -1 | -0.847 | -0.932 | 54.396 | -5.442 | -5.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 294 | PHE | 0 | 0.015 | 0.002 | 52.546 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 295 | ARG | 1 | 0.787 | 0.878 | 49.729 | 5.895 | 5.895 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 296 | ARG | 1 | 0.795 | 0.867 | 50.977 | 5.754 | 5.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 297 | ALA | 0 | -0.018 | -0.005 | 52.761 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 298 | MET | 0 | -0.023 | -0.021 | 49.003 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 299 | ALA | 0 | 0.012 | 0.008 | 48.229 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 300 | TYR | 0 | -0.001 | 0.002 | 49.097 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 301 | ALA | 0 | 0.004 | 0.010 | 50.634 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 302 | ILE | 0 | 0.019 | 0.005 | 44.189 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 303 | ASN | 0 | -0.024 | -0.015 | 45.594 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 304 | PRO | 0 | 0.053 | 0.026 | 41.577 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 305 | GLU | -1 | -0.823 | -0.927 | 40.808 | -7.806 | -7.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 306 | LYS | 1 | 0.752 | 0.902 | 41.139 | 6.832 | 6.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 307 | ILE | 0 | -0.018 | -0.010 | 36.990 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 308 | VAL | 0 | -0.009 | -0.002 | 36.591 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 309 | THR | 0 | -0.036 | -0.035 | 36.249 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 310 | ARG | 1 | 0.786 | 0.862 | 36.681 | 7.082 | 7.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 311 | ALA | 0 | -0.020 | -0.002 | 34.416 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 312 | TYR | 0 | -0.020 | -0.049 | 30.491 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 313 | GLU | -1 | -0.844 | -0.900 | 30.896 | -10.225 | -10.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 314 | ASN | 0 | -0.023 | -0.028 | 33.938 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 315 | MET | 0 | -0.083 | -0.024 | 28.447 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 316 | VAL | 0 | -0.006 | 0.005 | 30.745 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 317 | THR | 0 | -0.003 | -0.010 | 33.487 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 318 | ALA | 0 | 0.035 | 0.019 | 37.064 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 319 | ALA | 0 | -0.019 | -0.003 | 39.222 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 320 | ASN | 0 | -0.012 | -0.014 | 40.580 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 321 | PRO | 0 | 0.022 | 0.003 | 43.403 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 322 | ALA | 0 | 0.040 | 0.028 | 45.348 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 323 | GLY | 0 | 0.016 | 0.008 | 41.207 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 324 | ILE | 0 | -0.031 | 0.010 | 39.561 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 325 | LEU | 0 | 0.052 | 0.036 | 33.748 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 326 | PRO | 0 | -0.006 | -0.001 | 35.497 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 327 | LEU | 0 | 0.034 | 0.012 | 32.251 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 328 | PRO | 0 | 0.029 | 0.023 | 35.215 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 329 | GLY | 0 | 0.037 | 0.019 | 36.950 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 330 | TYR | 0 | -0.076 | -0.043 | 35.060 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 331 | MET | 0 | -0.032 | -0.021 | 39.715 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 332 | LYS | 1 | 0.871 | 0.953 | 40.567 | 7.727 | 7.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 333 | TYR | 0 | -0.015 | -0.049 | 41.400 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 334 | TYR | 0 | -0.001 | 0.005 | 44.189 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 335 | PRO | 0 | -0.005 | 0.005 | 45.961 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 336 | LYS | 1 | 0.815 | 0.875 | 49.522 | 6.083 | 6.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 337 | GLU | -1 | -0.883 | -0.944 | 50.692 | -5.483 | -5.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 338 | VAL | 0 | -0.030 | 0.000 | 51.368 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 339 | VAL | 0 | -0.005 | -0.010 | 47.516 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 340 | ASP | -1 | -0.826 | -0.892 | 50.829 | -5.937 | -5.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 341 | LYS | 1 | 0.854 | 0.936 | 53.626 | 5.336 | 5.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 342 | TYR | 0 | -0.006 | -0.020 | 53.512 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 343 | GLY | 0 | 0.064 | 0.056 | 50.781 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 344 | PHE | 0 | -0.030 | -0.001 | 45.467 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 345 | LYS | 1 | 0.909 | 0.949 | 48.902 | 5.683 | 5.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 346 | TYR | 0 | 0.022 | 0.017 | 48.182 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 347 | ASP | -1 | -0.905 | -0.971 | 50.081 | -5.529 | -5.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 348 | PRO | 0 | 0.051 | 0.014 | 52.624 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 349 | GLU | -1 | -0.800 | -0.876 | 54.882 | -5.326 | -5.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 350 | MET | 0 | -0.017 | 0.002 | 56.334 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 351 | ALA | 0 | 0.007 | -0.001 | 54.133 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 352 | LYS | 1 | 0.828 | 0.895 | 56.182 | 5.446 | 5.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 353 | LYS | 1 | 0.853 | 0.916 | 59.108 | 5.058 | 5.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 354 | ILE | 0 | 0.008 | 0.002 | 56.837 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 355 | LEU | 0 | -0.002 | 0.003 | 55.949 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 356 | ASP | -1 | -0.814 | -0.905 | 60.154 | -4.939 | -4.939 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 357 | GLU | -1 | -0.893 | -0.933 | 63.484 | -4.831 | -4.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 358 | LEU | 0 | -0.028 | -0.012 | 58.919 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 359 | GLY | 0 | -0.012 | -0.001 | 63.262 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 360 | PHE | 0 | -0.006 | 0.008 | 58.924 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 361 | LYS | 1 | 0.909 | 0.969 | 61.781 | 4.695 | 4.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 362 | ASP | -1 | -0.800 | -0.864 | 61.986 | -4.981 | -4.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 363 | VAL | 0 | -0.054 | -0.032 | 63.620 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 364 | ASN | 0 | -0.050 | -0.042 | 63.388 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 365 | LYS | 1 | 0.714 | 0.841 | 65.120 | 4.856 | 4.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 366 | ASP | -1 | -0.868 | -0.930 | 60.195 | -5.255 | -5.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 367 | GLY | 0 | -0.024 | -0.001 | 59.632 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 368 | PHE | 0 | -0.087 | -0.050 | 53.878 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 369 | ARG | 1 | 0.732 | 0.825 | 58.198 | 5.327 | 5.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 370 | GLU | -1 | -0.766 | -0.870 | 59.148 | -5.120 | -5.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 371 | ASP | -1 | -0.818 | -0.928 | 60.757 | -5.026 | -5.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 372 | PRO | 0 | -0.019 | -0.016 | 62.046 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 373 | ASN | 0 | -0.102 | -0.043 | 64.434 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 374 | GLY | 0 | -0.003 | 0.009 | 65.743 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 375 | LYS | 1 | 0.930 | 0.965 | 60.389 | 5.171 | 5.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 376 | PRO | 0 | 0.030 | 0.010 | 60.027 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 377 | PHE | 0 | -0.054 | -0.029 | 54.271 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 378 | LYS | 1 | 0.871 | 0.918 | 50.042 | 6.143 | 6.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 379 | LEU | 0 | -0.042 | -0.002 | 49.207 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 380 | THR | 0 | -0.037 | -0.047 | 44.923 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 381 | ILE | 0 | 0.001 | -0.001 | 41.643 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 382 | GLU | 0 | -0.065 | -0.073 | 39.371 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 383 | CYS | 0 | -0.017 | -0.001 | 34.846 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 384 | PRO | 0 | 0.026 | 0.016 | 31.407 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 385 | TYR | 0 | 0.007 | 0.008 | 31.629 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 386 | GLY | 0 | 0.020 | 0.000 | 30.156 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 387 | TRP | 0 | 0.005 | 0.014 | 27.921 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 388 | THR | 0 | 0.005 | -0.017 | 29.946 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 389 | ASP | -1 | -0.779 | -0.866 | 30.017 | -9.731 | -9.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 390 | TRP | 0 | 0.001 | 0.008 | 31.757 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 391 | MET | 0 | -0.007 | 0.005 | 34.075 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 392 | VAL | 0 | -0.016 | -0.001 | 35.523 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 393 | SER | 0 | -0.007 | -0.024 | 35.500 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 394 | ILE | 0 | -0.015 | -0.014 | 38.116 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 395 | GLN | 0 | 0.005 | 0.023 | 38.926 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 396 | SER | 0 | -0.014 | 0.008 | 41.009 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 397 | ILE | 0 | 0.054 | 0.018 | 40.926 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 398 | ALA | 0 | 0.012 | 0.004 | 44.270 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 399 | GLU | -1 | -0.789 | -0.861 | 44.584 | -6.856 | -6.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 400 | ASP | -1 | -0.808 | -0.901 | 46.291 | -6.518 | -6.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 401 | LEU | 0 | 0.016 | 0.006 | 47.290 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 402 | VAL | 0 | 0.017 | 0.021 | 50.248 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 403 | LYS | 1 | 0.756 | 0.881 | 49.514 | 6.394 | 6.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 404 | VAL | 0 | -0.052 | -0.026 | 52.932 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 405 | GLY | 0 | 0.047 | 0.031 | 55.173 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 406 | ILE | 0 | -0.003 | -0.002 | 52.207 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 407 | ASN | 0 | 0.072 | 0.038 | 52.485 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 408 | VAL | 0 | -0.019 | -0.005 | 46.616 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 409 | GLU | -1 | -0.892 | -0.946 | 46.778 | -6.647 | -6.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 410 | PRO | 0 | -0.006 | 0.014 | 41.624 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 411 | LYS | 1 | 0.819 | 0.895 | 41.466 | 6.904 | 6.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 412 | TYR | 0 | 0.022 | -0.020 | 36.434 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 413 | PRO | 0 | 0.011 | 0.013 | 36.806 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 414 | ASP | -1 | -0.840 | -0.925 | 33.178 | -9.110 | -9.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 415 | TYR | 0 | 0.000 | -0.008 | 30.047 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 416 | SER | 0 | 0.017 | 0.013 | 32.157 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 417 | LYS | 1 | 0.846 | 0.907 | 33.757 | 7.606 | 7.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 418 | TYR | 0 | 0.023 | -0.007 | 33.576 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 419 | ALA | 0 | 0.008 | 0.004 | 33.221 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 420 | ASP | -1 | -0.780 | -0.868 | 35.363 | -7.379 | -7.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 421 | ASP | -1 | -0.748 | -0.823 | 38.568 | -7.310 | -7.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 422 | LEU | 0 | -0.027 | -0.013 | 35.119 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 423 | TYR | 0 | 0.002 | -0.014 | 31.892 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 424 | GLY | 0 | 0.040 | 0.029 | 38.969 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 425 | GLY | 0 | 0.031 | 0.027 | 42.097 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 426 | LYS | 1 | 0.706 | 0.862 | 42.001 | 7.390 | 7.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 427 | PHE | 0 | -0.007 | -0.005 | 41.967 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 428 | ASP | -1 | -0.773 | -0.838 | 44.701 | -6.193 | -6.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 429 | LEU | 0 | -0.010 | -0.013 | 44.497 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 430 | ILE | 0 | 0.000 | 0.004 | 38.154 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 431 | LEU | 0 | -0.017 | 0.013 | 35.543 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 432 | ASN | 0 | -0.035 | -0.023 | 33.569 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 433 | ASN | 0 | 0.024 | -0.021 | 30.078 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 434 | PHE | 0 | 0.004 | 0.006 | 30.488 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 435 | THR | 0 | 0.004 | 0.020 | 31.721 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 436 | THR | 0 | -0.042 | -0.031 | 34.194 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 437 | GLY | 0 | 0.029 | 0.005 | 31.091 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 438 | VAL | 0 | -0.014 | -0.001 | 29.478 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 439 | SER | 0 | -0.030 | -0.020 | 30.305 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 440 | ALA | 0 | 0.049 | 0.017 | 32.165 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 441 | THR | 0 | -0.050 | -0.046 | 34.124 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 442 | ILE | 0 | 0.042 | 0.040 | 37.332 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 443 | TRP | 0 | 0.018 | 0.001 | 37.987 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 444 | SER | 0 | -0.015 | -0.007 | 35.724 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 445 | TYR | 0 | 0.000 | 0.003 | 37.345 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 446 | PHE | 0 | 0.037 | 0.003 | 38.309 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 447 | ASN | 0 | 0.035 | 0.018 | 38.925 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 448 | GLY | 0 | 0.051 | 0.021 | 37.823 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 449 | VAL | 0 | -0.073 | -0.022 | 38.685 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 450 | PHE | 0 | 0.011 | -0.027 | 41.656 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 451 | TYR | 0 | -0.078 | -0.029 | 41.035 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 452 | PRO | 0 | 0.082 | 0.033 | 43.282 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 453 | ASP | -1 | -0.805 | -0.891 | 43.656 | -6.788 | -6.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 454 | ALA | 0 | -0.065 | -0.020 | 43.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 455 | VAL | 0 | -0.065 | -0.038 | 44.607 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 456 | GLU | -1 | -0.911 | -0.953 | 48.315 | -5.897 | -5.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 457 | SER | 0 | -0.071 | -0.026 | 43.525 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 458 | GLU | -1 | -0.944 | -0.973 | 44.468 | -6.816 | -6.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 459 | TYR | 0 | -0.083 | -0.060 | 39.327 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 460 | SER | 0 | -0.028 | -0.024 | 40.281 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 461 | TYR | 0 | 0.021 | -0.014 | 34.676 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 462 | SER | 0 | -0.032 | -0.011 | 35.098 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 463 | GLY | 0 | 0.034 | 0.007 | 37.141 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 464 | ASN | 0 | -0.068 | -0.011 | 39.357 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 465 | PHE | 0 | 0.032 | 0.009 | 36.231 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 466 | GLY | 0 | -0.024 | -0.004 | 42.005 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 467 | LYS | 1 | 0.834 | 0.918 | 44.580 | 6.994 | 6.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 468 | TYR | 0 | -0.033 | -0.059 | 47.202 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 469 | ALA | 0 | 0.069 | 0.036 | 48.820 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 470 | ASN | 0 | -0.002 | -0.011 | 51.498 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 471 | PRO | 0 | 0.098 | 0.040 | 52.162 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 472 | GLU | -1 | -0.857 | -0.898 | 53.804 | -5.574 | -5.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 473 | VAL | 0 | -0.007 | -0.013 | 48.181 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 474 | GLU | -1 | -0.901 | -0.942 | 48.834 | -6.266 | -6.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 475 | THR | 0 | -0.010 | -0.022 | 49.448 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 476 | LEU | 0 | -0.031 | -0.016 | 49.932 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 477 | LEU | 0 | -0.010 | -0.008 | 43.774 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 478 | ASP | -1 | -0.812 | -0.888 | 45.879 | -6.590 | -6.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 479 | GLU | -1 | -0.916 | -0.966 | 48.146 | -5.838 | -5.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 480 | LEU | 0 | -0.069 | -0.021 | 43.536 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 481 | ASN | 0 | -0.004 | -0.023 | 42.136 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 482 | ARG | 1 | 0.795 | 0.857 | 44.503 | 6.288 | 6.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 483 | SER | 0 | 0.019 | 0.023 | 46.727 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 484 | ASN | 0 | -0.040 | -0.032 | 43.666 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 485 | ASP | -1 | -0.846 | -0.914 | 46.105 | -6.169 | -6.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 486 | ASP | -1 | -0.802 | -0.892 | 44.711 | -7.029 | -7.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 487 | ALA | 0 | -0.027 | -0.010 | 47.434 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 488 | LYS | 1 | 0.905 | 0.945 | 50.693 | 5.850 | 5.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 489 | ILE | 0 | -0.036 | -0.015 | 43.987 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 490 | LYS | 1 | 0.824 | 0.918 | 47.647 | 6.451 | 6.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 491 | GLU | -1 | -0.949 | -0.971 | 48.908 | -5.684 | -5.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 492 | VAL | 0 | -0.016 | -0.005 | 48.348 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 493 | VAL | 0 | 0.034 | 0.013 | 44.838 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 494 | ALA | 0 | -0.015 | 0.001 | 47.576 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 495 | LYS | 1 | 0.889 | 0.931 | 50.668 | 5.648 | 5.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 496 | LEU | 0 | 0.014 | 0.012 | 45.776 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 497 | SER | 0 | -0.012 | -0.027 | 47.383 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 498 | GLU | -1 | -0.861 | -0.925 | 48.803 | -5.501 | -5.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 499 | ILE | 0 | -0.007 | 0.001 | 51.194 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 500 | LEU | 0 | -0.019 | 0.005 | 44.429 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 501 | LEU | 0 | -0.012 | -0.016 | 48.433 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 502 | LYS | 1 | 0.823 | 0.928 | 50.629 | 5.553 | 5.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 503 | ASP | -1 | -0.789 | -0.860 | 51.780 | -5.724 | -5.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 504 | LEU | 0 | -0.035 | -0.002 | 47.652 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 505 | PRO | 0 | 0.032 | 0.014 | 46.344 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 506 | PHE | 0 | 0.003 | -0.008 | 38.558 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 507 | ILE | 0 | -0.016 | 0.002 | 43.765 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 508 | PRO | 0 | -0.013 | 0.004 | 40.838 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 509 | LEU | 0 | -0.037 | -0.021 | 39.937 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 510 | TRP | 0 | 0.007 | -0.013 | 33.282 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 511 | TYR | 0 | -0.012 | -0.002 | 34.116 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 512 | ASN | 0 | 0.039 | 0.015 | 30.050 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 513 | GLY | 0 | 0.042 | 0.016 | 28.418 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 514 | ALA | 0 | -0.025 | -0.013 | 25.415 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 515 | TRP | 0 | -0.031 | -0.025 | 22.832 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 516 | PHE | 0 | 0.038 | 0.014 | 18.721 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 517 | GLN | 0 | -0.001 | 0.004 | 20.188 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 518 | ALA | 0 | 0.026 | 0.016 | 17.098 | -0.781 | -0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 519 | SER | 0 | -0.004 | -0.004 | 15.061 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 520 | GLU | -1 | -0.843 | -0.899 | 15.662 | -15.398 | -15.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 521 | ALA | 0 | -0.036 | -0.004 | 13.963 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 522 | VAL | 0 | -0.055 | -0.018 | 9.379 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 523 | TRP | 0 | 0.005 | -0.001 | 8.316 | 0.892 | 0.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 524 | THR | 0 | -0.035 | -0.047 | 13.639 | 1.008 | 1.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 525 | ASN | 0 | 0.013 | 0.009 | 17.299 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 526 | TRP | 0 | 0.008 | 0.007 | 14.126 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 527 | PRO | 0 | -0.035 | 0.011 | 19.874 | 0.520 | 0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 528 | THR | 0 | -0.035 | -0.038 | 22.869 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 529 | GLU | -1 | -0.847 | -0.928 | 25.898 | -9.381 | -9.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 530 | LYS | 0 | -0.030 | -0.001 | 28.615 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 531 | ASN | 0 | -0.031 | -0.012 | 23.996 | 0.354 | 0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 532 | PRO | 0 | 0.025 | 0.026 | 25.507 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 533 | TYR | 0 | -0.061 | -0.048 | 19.728 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 534 | ALA | 0 | -0.030 | -0.017 | 21.905 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 535 | VAL | 0 | 0.049 | 0.026 | 23.849 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 536 | PRO | 0 | 0.008 | 0.029 | 19.758 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 537 | ILE | 0 | -0.042 | -0.027 | 19.841 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 538 | GLY | 0 | 0.053 | 0.020 | 16.626 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 539 | TRP | 0 | -0.042 | -0.021 | 17.458 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 540 | ASN | 0 | 0.059 | 0.012 | 20.035 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 541 | GLY | 0 | 0.004 | 0.005 | 21.462 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 542 | TRP | 0 | -0.001 | -0.007 | 21.876 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 543 | TRP | 0 | -0.037 | 0.000 | 14.290 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 544 | GLN | 0 | 0.054 | 0.012 | 20.916 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 545 | LEU | 0 | -0.011 | 0.008 | 24.354 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 546 | THR | 0 | -0.007 | -0.025 | 24.062 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 547 | GLY | 0 | 0.087 | 0.066 | 20.613 | -0.315 | -0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 548 | ILE | 0 | -0.059 | -0.033 | 16.867 | -0.808 | -0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 549 | LYS | 1 | 0.849 | 0.905 | 18.398 | 11.055 | 11.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 550 | THR | 0 | -0.018 | -0.015 | 17.043 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 551 | LEU | 0 | -0.004 | -0.003 | 12.789 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 552 | PHE | 0 | -0.017 | -0.007 | 15.190 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 553 | GLY | 0 | 0.016 | 0.022 | 17.929 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 554 | ILE | 0 | -0.028 | 0.010 | 13.030 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 555 | GLU | -1 | -0.915 | -0.975 | 14.953 | -15.459 | -15.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 556 | ALA | 0 | -0.034 | -0.020 | 11.397 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 557 | LYS | 0 | -0.026 | -0.013 | 13.302 | -3.193 | -3.193 | 0.000 | 0.000 | 0.000 | 0.000 |