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: Z797N
Calculation Name: 1EBD-A-Xray547
Preferred Name:
Target Type:
Ligand Name: flavin-adenine dinucleotide
Ligand 3-letter code: FAD
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1EBD
Chain ID: A
UniProt ID: P11959
Base Structure: X-ray
Registration Date: 2025-09-02
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 | 454 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7399580.641505 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7233154.642432 |
| FMO2-HF: Total energy | -166425.999073 |
| FMO2-MP2: Total energy | -166915.25165 |
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:7:ALA)
Summations of interaction energy for
fragment #1(A:7:ALA)
| 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. |
| -172.642 | -165.678 | 5.249 | -5.91 | -6.302 | -0.049 |
Interaction energy analysis for fragmet #1(A:7:ALA)
| 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 | 9 | GLU | -1 | -0.896 | -0.943 | 3.176 | -58.607 | -56.401 | 0.065 | -1.071 | -1.200 | -0.006 |
| 119 | A | 126 | THR | 0 | 0.004 | -0.003 | 4.443 | -5.175 | -5.107 | -0.001 | -0.006 | -0.061 | 0.000 |
| 129 | A | 136 | GLN | 0 | 0.000 | 0.009 | 3.047 | -16.499 | -15.410 | 0.136 | -0.525 | -0.700 | -0.005 |
| 130 | A | 137 | THR | 0 | -0.036 | -0.018 | 2.248 | 4.516 | 5.250 | 1.671 | -1.110 | -1.295 | -0.003 |
| 131 | A | 138 | TYR | 0 | 0.009 | -0.012 | 2.364 | -21.709 | -19.665 | 3.341 | -2.868 | -2.517 | -0.033 |
| 132 | A | 139 | THR | 0 | 0.014 | 0.006 | 3.356 | 0.114 | 0.959 | 0.038 | -0.326 | -0.556 | -0.002 |
| 133 | A | 140 | PHE | 0 | -0.014 | -0.004 | 4.565 | 0.230 | 0.208 | -0.001 | -0.004 | 0.027 | 0.000 |
| 4 | A | 10 | THR | 0 | -0.027 | -0.017 | 5.543 | 4.256 | 4.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 11 | GLU | -1 | -0.817 | -0.886 | 8.663 | -18.540 | -18.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 12 | THR | 0 | -0.002 | -0.020 | 11.991 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 13 | LEU | 0 | 0.019 | 0.021 | 8.368 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 14 | VAL | 0 | -0.026 | -0.013 | 11.982 | 1.200 | 1.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 15 | VAL | 0 | 0.014 | 0.007 | 13.208 | -0.759 | -0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 16 | GLY | 0 | 0.041 | 0.031 | 15.794 | 0.975 | 0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 17 | ALA | 0 | 0.010 | -0.018 | 19.080 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 18 | GLY | 0 | 0.011 | 0.001 | 21.230 | 0.627 | 0.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 19 | PRO | 0 | -0.043 | -0.050 | 24.184 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 20 | GLY | 0 | 0.077 | 0.053 | 24.769 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 21 | GLY | 0 | 0.078 | 0.028 | 20.779 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 22 | TYR | 0 | -0.001 | -0.007 | 20.736 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 23 | VAL | 0 | -0.047 | -0.017 | 22.423 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 24 | ALA | 0 | 0.078 | 0.058 | 20.959 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 25 | ALA | 0 | 0.022 | 0.009 | 18.450 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 26 | ILE | 0 | -0.066 | -0.028 | 19.690 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 27 | ARG | 1 | 0.841 | 0.921 | 22.850 | 11.160 | 11.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 28 | ALA | 0 | 0.077 | 0.028 | 18.428 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 29 | ALA | 0 | -0.017 | -0.004 | 19.718 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 30 | GLN | 0 | -0.098 | -0.056 | 20.557 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 31 | LEU | 0 | -0.028 | -0.002 | 22.494 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 32 | GLY | 0 | -0.011 | 0.005 | 21.272 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 33 | GLN | 0 | 0.017 | 0.012 | 16.700 | -1.453 | -1.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 34 | LYS | 1 | 0.773 | 0.862 | 13.539 | 17.967 | 17.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 35 | VAL | 0 | -0.021 | -0.006 | 13.079 | -1.429 | -1.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 36 | THR | 0 | 0.033 | 0.025 | 10.085 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 37 | ILE | 0 | -0.047 | -0.022 | 12.842 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 38 | VAL | 0 | 0.015 | 0.013 | 11.266 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 39 | GLU | -1 | -0.824 | -0.908 | 14.362 | -13.715 | -13.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 40 | LYS | 1 | 0.948 | 0.978 | 17.194 | 14.709 | 14.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 41 | GLY | 0 | -0.020 | -0.006 | 18.336 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 42 | ASN | 0 | -0.042 | -0.035 | 21.409 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 43 | LEU | 0 | 0.073 | 0.033 | 20.051 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 44 | GLY | 0 | 0.029 | 0.012 | 23.576 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 45 | GLY | 0 | 0.029 | 0.016 | 25.037 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 46 | VAL | 0 | 0.047 | 0.011 | 25.776 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 47 | CYS | 0 | -0.070 | -0.006 | 28.919 | 0.636 | 0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 48 | LEU | 0 | 0.028 | 0.004 | 28.783 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 49 | ASN | 0 | -0.027 | -0.028 | 27.067 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 50 | VAL | 0 | -0.017 | -0.006 | 29.737 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 51 | GLY | 0 | 0.077 | 0.035 | 32.461 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 53 | ILE | 0 | 0.024 | 0.025 | 34.297 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 54 | PRO | 0 | -0.014 | -0.006 | 34.246 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 55 | SER | 0 | 0.023 | -0.008 | 37.339 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 56 | LYS | 1 | 0.858 | 0.924 | 39.033 | 8.054 | 8.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 57 | ALA | 0 | -0.010 | 0.010 | 40.385 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 58 | LEU | 0 | 0.024 | 0.011 | 41.685 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 59 | ILE | 0 | 0.031 | 0.011 | 42.882 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 60 | SER | 0 | 0.001 | 0.026 | 45.154 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 61 | ALA | 0 | -0.008 | -0.011 | 46.223 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 62 | SER | 0 | -0.034 | -0.021 | 47.764 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 63 | HIS | 0 | 0.049 | 0.014 | 49.692 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 64 | ARG | 1 | 0.943 | 0.971 | 50.440 | 6.418 | 6.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 65 | TYR | 0 | -0.024 | -0.002 | 52.272 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 66 | GLU | 0 | -0.019 | -0.029 | 53.710 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 67 | GLN | 0 | 0.003 | -0.004 | 55.600 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 68 | ALA | 0 | -0.022 | 0.006 | 56.932 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 69 | LYS | 1 | 0.898 | 0.945 | 57.285 | 5.659 | 5.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 70 | HIS | 1 | 0.777 | 0.869 | 59.083 | 5.295 | 5.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 71 | SER | 0 | 0.075 | 0.030 | 61.042 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 72 | GLU | -1 | -0.829 | -0.890 | 63.383 | -4.946 | -4.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 73 | GLU | -1 | -0.917 | -0.964 | 65.666 | -4.768 | -4.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 74 | MET | 0 | -0.023 | -0.007 | 62.391 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 75 | GLY | 0 | -0.011 | 0.000 | 67.510 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 76 | ILE | 0 | -0.033 | -0.015 | 63.500 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 77 | LYS | 1 | 0.892 | 0.945 | 66.279 | 4.570 | 4.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 78 | ALA | 0 | -0.007 | 0.006 | 62.307 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 79 | GLU | -1 | -0.887 | -0.948 | 64.185 | -4.804 | -4.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 80 | ASN | 0 | -0.071 | -0.032 | 61.365 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 81 | VAL | 0 | 0.019 | 0.013 | 57.198 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 82 | THR | 0 | 0.006 | 0.007 | 55.420 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 83 | ILE | 0 | -0.006 | -0.018 | 49.963 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 84 | ASP | -1 | -0.847 | -0.915 | 49.173 | -6.526 | -6.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 85 | PHE | 0 | 0.006 | -0.017 | 44.257 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 86 | ALA | 0 | 0.063 | 0.044 | 44.693 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 87 | LYS | 1 | 0.852 | 0.920 | 44.135 | 6.926 | 6.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 88 | VAL | 0 | -0.004 | -0.004 | 44.095 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 89 | GLN | 0 | 0.025 | 0.007 | 40.266 | -0.339 | -0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 90 | GLU | -1 | -0.861 | -0.912 | 39.967 | -7.503 | -7.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 91 | TRP | 0 | -0.072 | -0.019 | 40.153 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 92 | LYS | 1 | 0.885 | 0.945 | 37.273 | 8.139 | 8.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 93 | ALA | 0 | 0.002 | 0.002 | 36.090 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 94 | SER | 0 | -0.071 | -0.049 | 35.540 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 95 | VAL | 0 | 0.008 | 0.002 | 36.580 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 96 | VAL | 0 | 0.029 | 0.013 | 31.964 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 97 | LYS | 1 | 0.952 | 0.985 | 29.138 | 10.110 | 10.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 98 | LYS | 1 | 0.955 | 0.989 | 31.865 | 8.298 | 8.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 99 | LEU | 0 | -0.008 | -0.004 | 32.261 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 100 | THR | 0 | -0.044 | -0.042 | 27.732 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 101 | GLY | 0 | 0.020 | 0.011 | 27.372 | -0.465 | -0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 102 | GLY | 0 | 0.008 | 0.009 | 28.453 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 103 | VAL | 0 | -0.013 | -0.011 | 24.167 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 104 | GLU | -1 | -0.836 | -0.904 | 22.899 | -13.941 | -13.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 105 | GLY | 0 | 0.017 | 0.017 | 24.097 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 106 | LEU | 0 | -0.008 | -0.009 | 25.953 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 107 | LEU | 0 | 0.011 | 0.009 | 20.002 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 108 | LYS | 1 | 0.861 | 0.909 | 21.364 | 13.377 | 13.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 109 | GLY | 0 | -0.023 | -0.003 | 22.636 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 110 | ASN | 0 | -0.037 | -0.030 | 22.808 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 111 | LYS | 1 | 0.888 | 0.944 | 18.549 | 15.345 | 15.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 112 | VAL | 0 | 0.026 | 0.018 | 16.454 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 113 | GLU | -1 | -0.915 | -0.951 | 10.315 | -28.423 | -28.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 114 | ILE | 0 | -0.028 | -0.019 | 14.415 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 115 | VAL | 0 | 0.009 | 0.009 | 10.222 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 116 | LYS | 1 | 0.781 | 0.888 | 13.445 | 17.306 | 17.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 117 | GLY | 0 | 0.085 | 0.027 | 13.224 | -1.020 | -1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 118 | GLU | -1 | -0.911 | -0.956 | 14.012 | -16.027 | -16.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 119 | ALA | 0 | 0.002 | -0.002 | 11.651 | -1.190 | -1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 120 | TYR | 0 | -0.064 | -0.034 | 11.528 | 1.113 | 1.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 121 | PHE | 0 | -0.023 | -0.012 | 10.850 | -2.560 | -2.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 122 | VAL | 0 | -0.021 | -0.022 | 7.358 | 0.959 | 0.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 123 | ASP | -1 | -0.827 | -0.916 | 8.722 | -26.507 | -26.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 124 | ALA | 0 | 0.034 | 0.019 | 11.166 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 125 | ASN | 0 | -0.069 | -0.030 | 7.955 | 2.526 | 2.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 127 | VAL | 0 | -0.012 | 0.006 | 6.433 | 3.307 | 3.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 128 | ARG | 1 | 0.873 | 0.952 | 6.374 | 16.718 | 16.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 129 | VAL | 0 | 0.002 | -0.008 | 7.679 | 3.616 | 3.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 130 | VAL | 0 | -0.001 | 0.003 | 9.130 | -2.017 | -2.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 131 | ASN | 0 | 0.010 | -0.015 | 11.928 | 2.216 | 2.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 132 | GLY | 0 | -0.009 | 0.015 | 14.196 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 133 | ASP | -1 | -0.909 | -0.955 | 15.756 | -18.957 | -18.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 134 | SER | 0 | -0.061 | -0.019 | 11.313 | -1.605 | -1.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 135 | ALA | 0 | 0.025 | -0.009 | 9.018 | 1.071 | 1.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 141 | LYS | 1 | 0.927 | 0.977 | 8.205 | 20.515 | 20.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 142 | ASN | 0 | 0.005 | -0.016 | 11.396 | 1.731 | 1.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 143 | ALA | 0 | 0.007 | 0.011 | 12.102 | -1.311 | -1.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 144 | ILE | 0 | -0.001 | 0.000 | 13.933 | 1.226 | 1.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 145 | ILE | 0 | 0.003 | 0.006 | 16.421 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 146 | ALA | 0 | 0.008 | -0.006 | 18.239 | 0.883 | 0.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 147 | THR | 0 | -0.003 | -0.021 | 18.768 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 148 | GLY | 0 | 0.005 | 0.020 | 21.351 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 149 | SER | 0 | 0.006 | -0.022 | 25.185 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 150 | ARG | 1 | 0.812 | 0.903 | 25.435 | 11.619 | 11.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 151 | PRO | 0 | 0.029 | 0.016 | 29.421 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 152 | ILE | 0 | -0.017 | -0.012 | 32.322 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 153 | GLU | -1 | -0.865 | -0.924 | 33.360 | -9.095 | -9.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 154 | LEU | 0 | 0.011 | 0.005 | 35.471 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 155 | PRO | 0 | 0.025 | 0.007 | 38.054 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 156 | ASN | 0 | -0.033 | -0.043 | 39.794 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 157 | PHE | 0 | -0.011 | 0.012 | 41.011 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 158 | LYS | 1 | 0.951 | 0.974 | 37.237 | 7.861 | 7.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 159 | PHE | 0 | -0.019 | -0.019 | 33.829 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 160 | SER | 0 | -0.062 | -0.063 | 36.941 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 161 | ASN | 0 | -0.008 | -0.004 | 38.838 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 162 | ARG | 1 | 0.822 | 0.918 | 40.624 | 6.795 | 6.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 163 | ILE | 0 | -0.025 | 0.001 | 40.215 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 164 | LEU | 0 | 0.023 | 0.013 | 38.821 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 165 | ASP | -1 | -0.720 | -0.851 | 33.831 | -9.065 | -9.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 166 | SER | 0 | 0.007 | -0.021 | 34.727 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 167 | THR | 0 | -0.086 | -0.060 | 31.976 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 168 | GLY | 0 | 0.025 | 0.005 | 35.066 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 169 | ALA | 0 | 0.031 | 0.021 | 37.616 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 170 | LEU | 0 | -0.057 | -0.017 | 35.890 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 171 | ASN | 0 | -0.037 | -0.015 | 34.297 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 172 | LEU | 0 | 0.052 | 0.051 | 38.720 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 173 | GLY | 0 | 0.029 | 0.008 | 42.116 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 174 | GLU | -1 | -0.961 | -0.985 | 43.710 | -6.433 | -6.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 175 | VAL | 0 | -0.016 | -0.005 | 46.859 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 176 | PRO | 0 | 0.009 | 0.026 | 47.217 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 177 | LYS | 1 | 0.926 | 0.946 | 49.926 | 5.962 | 5.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 178 | SER | 0 | -0.045 | -0.016 | 51.859 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 179 | LEU | 0 | 0.011 | 0.002 | 45.228 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 180 | VAL | 0 | 0.027 | 0.020 | 48.210 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 181 | VAL | 0 | -0.018 | -0.013 | 44.401 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 182 | ILE | 0 | 0.011 | 0.008 | 43.560 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 183 | GLY | 0 | 0.054 | 0.027 | 43.099 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 184 | GLY | 0 | -0.017 | -0.023 | 44.254 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 185 | GLY | 0 | 0.049 | 0.017 | 41.959 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 186 | TYR | 0 | 0.026 | -0.004 | 35.883 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 187 | ILE | 0 | 0.012 | 0.009 | 36.326 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 188 | GLY | 0 | 0.059 | 0.038 | 40.845 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 189 | ILE | 0 | -0.008 | -0.006 | 43.653 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 190 | GLU | -1 | -0.778 | -0.863 | 41.453 | -7.470 | -7.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 191 | LEU | 0 | -0.003 | -0.010 | 39.664 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 192 | GLY | 0 | 0.032 | 0.019 | 44.348 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 193 | THR | 0 | -0.048 | -0.046 | 47.637 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 194 | ALA | 0 | -0.005 | -0.004 | 45.888 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 195 | TYR | 0 | 0.002 | -0.026 | 42.871 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 196 | ALA | 0 | -0.010 | 0.000 | 48.928 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 197 | ASN | 0 | -0.047 | -0.021 | 50.774 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 198 | PHE | 0 | -0.015 | -0.016 | 46.832 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 199 | GLY | 0 | -0.009 | -0.002 | 52.269 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 200 | THR | 0 | -0.057 | -0.023 | 49.899 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 201 | LYS | 1 | 0.837 | 0.920 | 52.976 | 5.719 | 5.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 202 | VAL | 0 | 0.025 | 0.011 | 49.450 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 203 | THR | 0 | 0.020 | 0.009 | 51.320 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 204 | ILE | 0 | -0.033 | -0.019 | 47.815 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 205 | LEU | 0 | 0.023 | 0.017 | 48.674 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 206 | GLU | -1 | -0.824 | -0.914 | 45.585 | -7.063 | -7.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 207 | GLY | 0 | 0.044 | 0.038 | 47.362 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 208 | ALA | 0 | -0.007 | -0.004 | 47.651 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 209 | GLY | 0 | 0.063 | 0.016 | 49.522 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 210 | GLU | -1 | -0.878 | -0.932 | 51.081 | -5.741 | -5.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 211 | ILE | 0 | 0.005 | 0.000 | 48.628 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 212 | LEU | 0 | -0.044 | -0.028 | 45.388 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 213 | SER | 0 | 0.005 | 0.005 | 45.159 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 214 | GLY | 0 | 0.019 | 0.015 | 44.239 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 215 | PHE | 0 | 0.017 | 0.008 | 43.758 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 216 | GLU | -1 | -0.777 | -0.870 | 47.791 | -5.808 | -5.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 217 | LYS | 1 | 0.959 | 0.962 | 51.437 | 6.007 | 6.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 218 | GLN | 0 | -0.029 | -0.019 | 53.699 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 219 | MET | 0 | 0.026 | 0.020 | 49.371 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 220 | ALA | 0 | 0.062 | 0.035 | 51.170 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 221 | ALA | 0 | -0.015 | -0.002 | 52.713 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 222 | ILE | 0 | 0.011 | 0.009 | 55.807 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 223 | ILE | 0 | 0.030 | 0.013 | 49.933 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 224 | LYS | 1 | 0.833 | 0.897 | 53.973 | 5.783 | 5.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 225 | LYS | 1 | 0.829 | 0.912 | 55.769 | 5.173 | 5.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 226 | ARG | 1 | 0.736 | 0.819 | 55.405 | 5.688 | 5.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 227 | LEU | 0 | 0.026 | 0.002 | 51.563 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 228 | LYS | 1 | 0.957 | 0.979 | 55.524 | 5.564 | 5.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 229 | LYS | 1 | 0.906 | 0.966 | 58.582 | 5.222 | 5.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 230 | LYS | 1 | 0.761 | 0.885 | 53.141 | 5.907 | 5.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 231 | GLY | 0 | -0.017 | -0.003 | 57.342 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 232 | VAL | 0 | -0.056 | -0.019 | 52.457 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 233 | GLU | -1 | -0.936 | -0.958 | 55.270 | -5.415 | -5.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 234 | VAL | 0 | -0.053 | -0.048 | 51.989 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 235 | VAL | 0 | -0.009 | 0.007 | 53.190 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 236 | THR | 0 | -0.049 | -0.018 | 51.648 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 237 | ASN | 0 | -0.059 | -0.033 | 52.067 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 238 | ALA | 0 | -0.023 | -0.010 | 51.209 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 239 | LEU | 0 | 0.009 | 0.004 | 48.199 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 240 | ALA | 0 | 0.002 | -0.014 | 46.824 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 241 | LYS | 1 | 0.804 | 0.889 | 47.735 | 5.787 | 5.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 242 | GLY | 0 | 0.017 | 0.003 | 46.451 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 243 | ALA | 0 | -0.041 | -0.022 | 45.626 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 244 | GLU | -1 | -0.929 | -0.946 | 46.912 | -6.269 | -6.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 245 | GLU | -1 | -0.848 | -0.906 | 43.073 | -7.361 | -7.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 246 | ARG | 1 | 0.821 | 0.900 | 47.348 | 6.040 | 6.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 247 | GLU | -1 | -0.911 | -0.962 | 47.245 | -6.759 | -6.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 248 | ASP | -1 | -0.882 | -0.937 | 48.592 | -6.120 | -6.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 249 | GLY | 0 | -0.041 | -0.029 | 49.488 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 250 | VAL | 0 | -0.052 | -0.023 | 46.111 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 251 | THR | 0 | 0.037 | 0.006 | 49.438 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 252 | VAL | 0 | -0.033 | -0.018 | 48.370 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 253 | THR | 0 | 0.023 | 0.014 | 50.651 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 254 | TYR | 0 | -0.009 | -0.017 | 50.738 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 255 | GLU | -1 | -0.873 | -0.924 | 52.568 | -5.619 | -5.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 256 | ALA | 0 | 0.011 | 0.004 | 53.907 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 257 | ASN | 0 | -0.048 | -0.037 | 56.247 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 258 | GLY | 0 | 0.042 | 0.036 | 57.948 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 259 | GLU | -1 | -0.899 | -0.934 | 59.382 | -5.115 | -5.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 260 | THR | 0 | -0.031 | -0.031 | 55.762 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 261 | LYS | 1 | 0.920 | 0.969 | 56.554 | 5.518 | 5.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 262 | THR | 0 | 0.031 | 0.008 | 55.059 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 263 | ILE | 0 | -0.041 | -0.017 | 53.291 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 264 | ASP | -1 | -0.808 | -0.859 | 53.123 | -5.905 | -5.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 265 | ALA | 0 | -0.048 | -0.029 | 50.244 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 266 | ASP | -1 | -0.749 | -0.860 | 49.430 | -6.148 | -6.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 267 | TYR | 0 | 0.013 | 0.005 | 43.707 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 268 | VAL | 0 | 0.016 | 0.010 | 44.148 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 269 | LEU | 0 | -0.012 | 0.002 | 40.100 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 270 | VAL | 0 | 0.000 | 0.002 | 39.093 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 271 | THR | 0 | -0.063 | -0.045 | 38.856 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 272 | VAL | 0 | 0.007 | 0.000 | 38.628 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 273 | GLY | 0 | 0.013 | 0.013 | 37.077 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 274 | ARG | 1 | 0.799 | 0.881 | 29.820 | 9.770 | 9.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 275 | ARG | 1 | 0.917 | 0.985 | 29.471 | 9.964 | 9.964 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 276 | PRO | 0 | 0.038 | 0.008 | 26.446 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 277 | ASN | 0 | -0.067 | -0.033 | 22.525 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 278 | THR | 0 | -0.008 | -0.019 | 21.569 | -0.528 | -0.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 279 | ASP | -1 | -0.801 | -0.887 | 21.710 | -12.417 | -12.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 280 | GLU | -1 | -0.875 | -0.921 | 19.461 | -15.719 | -15.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 281 | LEU | 0 | 0.017 | -0.001 | 15.812 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 282 | GLY | 0 | 0.075 | 0.054 | 15.184 | -1.273 | -1.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 283 | LEU | 0 | -0.045 | -0.025 | 16.271 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 284 | GLU | -1 | -0.844 | -0.937 | 18.406 | -14.369 | -14.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 285 | GLN | 0 | -0.050 | -0.028 | 16.980 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 286 | ILE | 0 | -0.060 | -0.021 | 13.641 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 287 | GLY | 0 | 0.014 | 0.021 | 16.833 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 288 | ILE | 0 | -0.025 | -0.020 | 17.892 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 289 | LYS | 1 | 0.863 | 0.919 | 21.392 | 10.729 | 10.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 290 | MET | 0 | -0.012 | -0.006 | 23.032 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 291 | THR | 0 | -0.027 | -0.026 | 26.352 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 292 | ASN | 0 | 0.007 | -0.016 | 30.092 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 293 | ARG | 1 | 0.913 | 0.961 | 31.796 | 9.192 | 9.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 294 | GLY | 0 | 0.046 | 0.032 | 27.901 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 295 | LEU | 0 | -0.027 | 0.004 | 26.441 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 296 | ILE | 0 | 0.031 | 0.015 | 21.048 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 297 | GLU | -1 | -0.862 | -0.927 | 25.338 | -9.870 | -9.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 298 | VAL | 0 | -0.048 | -0.026 | 24.032 | -0.516 | -0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 299 | ASP | -1 | -0.743 | -0.846 | 26.152 | -11.060 | -11.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 300 | GLN | 0 | 0.001 | -0.004 | 28.122 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 301 | GLN | 0 | 0.017 | -0.004 | 25.588 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 302 | CYS | 0 | -0.023 | -0.008 | 24.430 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 303 | ARG | 1 | 0.820 | 0.915 | 21.066 | 11.973 | 11.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 304 | THR | 0 | -0.017 | -0.022 | 19.639 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 305 | SER | 0 | -0.018 | -0.022 | 22.066 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 306 | VAL | 0 | 0.018 | 0.031 | 15.823 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 307 | PRO | 0 | 0.026 | -0.005 | 18.752 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 308 | ASN | 0 | 0.006 | 0.003 | 12.840 | 1.299 | 1.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 309 | ILE | 0 | -0.016 | 0.000 | 13.871 | -0.881 | -0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 310 | PHE | 0 | 0.022 | 0.020 | 16.841 | 0.881 | 0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 311 | ALA | 0 | -0.022 | -0.006 | 19.007 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 312 | ILE | 0 | -0.003 | 0.019 | 21.686 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 313 | GLY | 0 | 0.025 | -0.009 | 24.226 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 314 | ASP | -1 | -0.898 | -0.927 | 27.045 | -10.387 | -10.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 315 | ILE | 0 | -0.049 | -0.011 | 21.736 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 316 | VAL | 0 | 0.013 | 0.020 | 25.075 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 317 | PRO | 0 | -0.019 | -0.014 | 27.661 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 318 | GLY | 0 | 0.090 | 0.063 | 31.439 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 319 | PRO | 0 | -0.006 | -0.004 | 33.707 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 320 | ALA | 0 | 0.029 | 0.007 | 31.852 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 321 | LEU | 0 | 0.003 | 0.002 | 32.543 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 322 | ALA | 0 | 0.000 | -0.017 | 30.658 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 323 | HIS | 0 | 0.049 | 0.012 | 30.581 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 324 | LYS | 1 | 0.806 | 0.914 | 29.184 | 10.111 | 10.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 325 | ALA | 0 | 0.019 | 0.002 | 26.799 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 326 | SER | 0 | -0.046 | -0.021 | 26.725 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 327 | TYR | 0 | 0.049 | 0.036 | 27.847 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 328 | GLU | -1 | -0.747 | -0.875 | 26.503 | -10.718 | -10.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 329 | GLY | 0 | 0.000 | -0.017 | 23.704 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 330 | LYS | 1 | 0.802 | 0.905 | 23.794 | 10.878 | 10.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 331 | VAL | 0 | 0.060 | 0.035 | 25.370 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 332 | ALA | 0 | 0.032 | 0.020 | 21.440 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 333 | ALA | 0 | -0.020 | -0.015 | 21.008 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 334 | GLU | -1 | -0.850 | -0.931 | 22.061 | -11.293 | -11.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 335 | ALA | 0 | -0.001 | 0.007 | 23.565 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 336 | ILE | 0 | -0.073 | -0.025 | 17.361 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 337 | ALA | 0 | -0.072 | -0.032 | 20.301 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 338 | GLY | 0 | -0.024 | -0.003 | 22.262 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 339 | HIS | 0 | -0.012 | 0.006 | 24.683 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 340 | PRO | 0 | -0.015 | -0.001 | 27.324 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 341 | SER | 0 | -0.031 | -0.032 | 27.445 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 342 | ALA | 0 | 0.025 | 0.011 | 29.586 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 343 | VAL | 0 | -0.044 | -0.036 | 29.198 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 344 | ASP | -1 | -0.888 | -0.932 | 31.930 | -8.623 | -8.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 345 | TYR | 0 | -0.052 | -0.028 | 33.131 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 346 | VAL | 0 | 0.032 | 0.026 | 37.120 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 347 | ALA | 0 | 0.006 | -0.008 | 40.173 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 348 | ILE | 0 | -0.055 | -0.018 | 34.383 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 349 | PRO | 0 | -0.010 | 0.004 | 38.845 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 350 | ALA | 0 | -0.026 | -0.012 | 39.736 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 351 | VAL | 0 | -0.007 | -0.018 | 41.284 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 352 | VAL | 0 | -0.062 | -0.029 | 41.988 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 353 | PHE | 0 | 0.002 | 0.003 | 41.857 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 354 | SER | 0 | -0.030 | -0.042 | 45.936 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 355 | ASP | -1 | -0.787 | -0.869 | 48.714 | -5.806 | -5.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 356 | PRO | 0 | 0.032 | 0.013 | 52.048 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 357 | GLU | -1 | -0.813 | -0.854 | 47.657 | -6.689 | -6.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 358 | CYS | 0 | -0.008 | -0.008 | 47.765 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 359 | ALA | 0 | 0.011 | 0.005 | 45.769 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 360 | SER | 0 | -0.033 | -0.020 | 45.142 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 361 | VAL | 0 | 0.030 | 0.016 | 42.708 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 362 | GLY | 0 | 0.067 | 0.048 | 43.632 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 363 | TYR | 0 | -0.078 | -0.046 | 45.144 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 364 | PHE | 0 | -0.020 | -0.023 | 45.072 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 365 | GLU | -1 | -0.771 | -0.875 | 49.512 | -5.506 | -5.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 366 | GLN | 0 | -0.063 | -0.033 | 48.762 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 367 | GLN | 0 | 0.083 | 0.033 | 44.615 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 368 | ALA | 0 | 0.053 | 0.042 | 49.124 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 369 | LYS | 1 | 0.874 | 0.921 | 50.888 | 5.547 | 5.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 370 | ASP | -1 | -0.967 | -0.982 | 50.256 | -5.967 | -5.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 371 | GLU | -1 | -0.948 | -0.958 | 45.052 | -6.926 | -6.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 372 | GLY | 0 | -0.035 | -0.017 | 49.549 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 373 | ILE | 0 | -0.041 | -0.016 | 48.376 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 374 | ASP | -1 | -0.855 | -0.921 | 53.021 | -5.567 | -5.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 375 | VAL | 0 | 0.004 | -0.016 | 53.358 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 376 | ILE | 0 | -0.046 | -0.012 | 56.617 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 377 | ALA | 0 | -0.017 | -0.020 | 56.867 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 378 | ALA | 0 | 0.060 | 0.063 | 57.965 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 379 | LYS | 1 | 0.828 | 0.897 | 57.659 | 5.302 | 5.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 380 | PHE | 0 | 0.095 | 0.054 | 59.138 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 381 | PRO | 0 | -0.050 | -0.022 | 59.465 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 382 | PHE | 0 | 0.069 | 0.010 | 54.545 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 383 | ALA | 0 | -0.023 | -0.029 | 60.606 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 384 | ALA | 0 | -0.028 | 0.009 | 63.844 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 385 | ASN | 0 | 0.066 | 0.030 | 61.065 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 386 | GLY | 0 | 0.047 | 0.020 | 63.667 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 387 | ARG | 1 | 0.918 | 0.970 | 57.569 | 5.420 | 5.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 388 | ALA | 0 | 0.031 | 0.006 | 60.012 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 389 | LEU | 0 | -0.004 | -0.007 | 61.032 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 390 | ALA | 0 | -0.046 | -0.014 | 63.010 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 391 | LEU | 0 | -0.068 | -0.033 | 57.155 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 392 | ASN | 0 | -0.083 | -0.030 | 60.896 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 393 | ASP | -1 | -0.800 | -0.863 | 57.124 | -5.587 | -5.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 394 | THR | 0 | 0.017 | 0.000 | 60.259 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 395 | ASP | -1 | -0.859 | -0.916 | 58.916 | -5.204 | -5.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 396 | GLY | 0 | 0.038 | 0.002 | 57.061 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 397 | PHE | 0 | -0.079 | -0.052 | 54.941 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 398 | LEU | 0 | 0.060 | 0.048 | 53.858 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 399 | LYS | 1 | 0.753 | 0.847 | 54.034 | 5.806 | 5.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 400 | LEU | 0 | 0.061 | 0.033 | 52.875 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 401 | VAL | 0 | -0.046 | -0.020 | 51.406 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 402 | VAL | 0 | 0.021 | 0.010 | 52.693 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 403 | ARG | 1 | 0.883 | 0.925 | 49.698 | 6.131 | 6.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 404 | LYS | 1 | 0.919 | 0.954 | 54.943 | 5.132 | 5.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 405 | GLU | -1 | -0.957 | -0.987 | 57.127 | -5.110 | -5.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 406 | ASP | -1 | -0.840 | -0.907 | 54.269 | -5.823 | -5.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 407 | GLY | 0 | 0.032 | 0.032 | 57.426 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 408 | VAL | 0 | -0.040 | -0.015 | 50.776 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 409 | ILE | 0 | -0.028 | -0.014 | 50.860 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 410 | ILE | 0 | 0.004 | -0.005 | 48.707 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 411 | GLY | 0 | 0.015 | -0.007 | 47.775 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 412 | ALA | 0 | -0.002 | 0.021 | 48.522 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 413 | GLN | 0 | -0.056 | -0.047 | 48.519 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 414 | ILE | 0 | 0.003 | 0.009 | 49.882 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 415 | ILE | 0 | -0.051 | -0.016 | 50.506 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 416 | GLY | 0 | 0.048 | 0.019 | 52.592 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 417 | PRO | 0 | -0.018 | -0.017 | 52.405 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 418 | ASN | 0 | 0.035 | 0.014 | 49.871 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 419 | ALA | 0 | 0.043 | 0.032 | 49.231 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 420 | SER | 0 | -0.086 | -0.083 | 44.413 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 421 | ASP | -1 | -0.921 | -0.950 | 45.228 | -6.854 | -6.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 422 | MET | 0 | -0.051 | -0.034 | 47.394 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 423 | ILE | 0 | -0.047 | -0.014 | 44.627 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 424 | ALA | 0 | -0.012 | -0.005 | 44.936 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 425 | GLU | -1 | -0.845 | -0.895 | 45.871 | -5.961 | -5.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 426 | LEU | 0 | 0.035 | 0.008 | 48.830 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 427 | GLY | 0 | -0.009 | -0.007 | 44.583 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 428 | LEU | 0 | -0.021 | -0.003 | 44.344 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 429 | ALA | 0 | 0.036 | 0.013 | 45.813 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 430 | ILE | 0 | -0.052 | -0.015 | 45.239 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 431 | GLU | -1 | -1.005 | -1.008 | 41.386 | -7.346 | -7.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 432 | ALA | 0 | 0.022 | 0.003 | 44.372 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 433 | GLY | 0 | -0.049 | -0.014 | 46.914 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 434 | MET | 0 | -0.033 | -0.009 | 48.990 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 435 | THR | 0 | -0.003 | -0.029 | 52.065 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 436 | ALA | 0 | -0.003 | -0.018 | 55.378 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 437 | GLU | -1 | -0.895 | -0.946 | 57.473 | -5.019 | -5.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 438 | ASP | -1 | -0.822 | -0.884 | 55.330 | -5.632 | -5.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 439 | ILE | 0 | -0.066 | -0.024 | 52.688 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 440 | ALA | 0 | 0.023 | 0.013 | 56.849 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 441 | LEU | 0 | -0.017 | -0.008 | 60.563 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 442 | THR | 0 | -0.077 | -0.030 | 55.780 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 443 | ILE | 0 | 0.010 | 0.002 | 59.053 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 444 | HIS | 1 | 0.768 | 0.863 | 55.168 | 5.515 | 5.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 445 | ALA | 0 | -0.016 | -0.006 | 58.132 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 446 | HIS | 0 | -0.046 | -0.014 | 59.944 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 447 | PRO | 0 | -0.052 | -0.007 | 62.768 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 448 | THR | 0 | -0.082 | -0.094 | 57.387 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 449 | LEU | 0 | 0.023 | 0.003 | 54.850 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 450 | GLY | 0 | 0.059 | 0.025 | 54.883 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 451 | GLU | -1 | -0.750 | -0.872 | 55.610 | -5.080 | -5.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 452 | ILE | 0 | -0.038 | -0.014 | 57.254 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 453 | ALA | 0 | -0.002 | -0.004 | 54.535 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 454 | MET | 0 | 0.012 | 0.024 | 56.536 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 455 | GLU | -1 | -0.865 | -0.942 | 59.484 | -4.868 | -4.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 456 | ALA | 0 | -0.089 | -0.053 | 57.897 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 457 | ALA | 0 | -0.016 | -0.008 | 57.725 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 458 | GLU | -1 | -0.882 | -0.943 | 59.562 | -4.923 | -4.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 459 | VAL | 0 | -0.125 | -0.063 | 62.439 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 460 | ALA | 0 | -0.104 | -0.056 | 59.501 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 461 | LEU | -1 | -0.946 | -0.949 | 61.328 | -4.869 | -4.869 | 0.000 | 0.000 | 0.000 | 0.000 |