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: K87M3
Calculation Name: 2NYD-A-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2NYD
Chain ID: A
UniProt ID: P67272
Base Structure: X-ray
Registration Date: 2025-10-04
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 305 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4246116.674213 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4125183.967491 |
| FMO2-HF: Total energy | -120932.706722 |
| FMO2-MP2: Total energy | -121283.827329 |
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:-1:ASP)
Summations of interaction energy for
fragment #1(A:-1:ASP)
| 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. |
| 7.752 | 8.86 | -0.012 | -0.381 | -0.714 | 0 |
Interaction energy analysis for fragmet #1(A:-1:ASP)
| 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 | 1 | MET | 0 | 0.002 | 0.033 | 3.860 | 5.691 | 6.799 | -0.012 | -0.381 | -0.714 | 0.000 |
| 4 | A | 2 | LYS | 1 | 0.866 | 0.923 | 5.863 | -10.633 | -10.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 3 | ILE | 0 | 0.005 | 0.009 | 8.907 | -0.743 | -0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 4 | ALA | 0 | 0.042 | 0.025 | 9.792 | -0.437 | -0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 5 | ASP | -1 | -0.836 | -0.910 | 6.782 | 6.022 | 6.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 6 | LEU | 0 | -0.024 | -0.017 | 9.487 | -0.842 | -0.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 7 | MET | 0 | -0.019 | -0.008 | 11.914 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 8 | THR | 0 | -0.009 | -0.007 | 11.552 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 9 | LEU | 0 | -0.037 | -0.015 | 11.185 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 10 | LEU | 0 | -0.040 | -0.037 | 13.509 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 11 | ASP | -1 | -0.853 | -0.919 | 16.726 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 12 | HIS | 0 | -0.003 | -0.005 | 15.733 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 13 | HIS | 1 | 0.824 | 0.922 | 15.358 | 0.837 | 0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 14 | VAL | 0 | -0.039 | -0.025 | 19.708 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 15 | PRO | 0 | 0.064 | 0.064 | 21.400 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 16 | PHE | 0 | 0.020 | -0.002 | 18.358 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 17 | SER | 0 | -0.052 | -0.024 | 23.511 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 18 | THR | 0 | -0.042 | -0.033 | 25.787 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 19 | ALA | 0 | 0.002 | 0.008 | 27.174 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 20 | GLU | -1 | -0.873 | -0.938 | 28.857 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 21 | SER | 0 | -0.027 | -0.024 | 31.541 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 22 | TRP | 0 | -0.087 | -0.043 | 32.989 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 23 | ASP | -1 | -0.748 | -0.837 | 30.057 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 24 | ASN | 0 | -0.079 | -0.048 | 27.570 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 25 | VAL | 0 | -0.027 | -0.016 | 24.611 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 26 | GLY | 0 | 0.050 | 0.027 | 20.825 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 27 | LEU | 0 | 0.005 | -0.014 | 16.749 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 28 | LEU | 0 | -0.065 | -0.015 | 20.282 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 29 | ILE | 0 | -0.056 | -0.041 | 22.343 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 30 | GLY | 0 | 0.040 | 0.017 | 18.997 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 31 | ASP | -1 | -0.916 | -0.946 | 15.035 | 2.562 | 2.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 32 | GLU | -1 | -0.927 | -0.978 | 12.754 | 2.858 | 2.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 33 | ASP | -1 | -0.853 | -0.914 | 9.728 | 7.428 | 7.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 34 | VAL | 0 | -0.021 | -0.006 | 9.914 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 35 | GLU | -1 | -0.919 | -0.969 | 6.359 | 3.706 | 3.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 36 | VAL | 0 | -0.031 | -0.009 | 9.609 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 37 | THR | 0 | -0.045 | -0.044 | 10.806 | -0.824 | -0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 38 | GLY | 0 | 0.022 | 0.005 | 13.091 | -0.438 | -0.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 39 | VAL | 0 | -0.045 | -0.022 | 14.826 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 40 | LEU | 0 | -0.006 | 0.009 | 17.568 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 41 | THR | 0 | -0.022 | -0.024 | 21.202 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 42 | ALA | 0 | 0.028 | -0.007 | 23.432 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 43 | LEU | 0 | -0.003 | 0.011 | 26.988 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 44 | ASP | -1 | -0.816 | -0.895 | 29.728 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 45 | CYS | 0 | 0.006 | 0.004 | 26.395 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 46 | THR | 0 | 0.072 | 0.024 | 29.159 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 47 | LEU | 0 | 0.008 | -0.015 | 30.228 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 48 | GLU | -1 | -0.951 | -0.967 | 30.765 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 49 | VAL | 0 | 0.016 | 0.014 | 26.354 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 50 | VAL | 0 | 0.002 | -0.004 | 25.949 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 51 | ASN | 0 | -0.009 | -0.001 | 26.084 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 52 | GLU | -1 | -0.671 | -0.789 | 25.614 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 53 | ALA | 0 | 0.014 | 0.009 | 22.039 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 54 | ILE | 0 | -0.029 | -0.016 | 21.944 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 55 | GLU | -1 | -1.030 | -1.010 | 23.179 | -0.571 | -0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 56 | LYS | 1 | 0.846 | 0.920 | 21.295 | 0.775 | 0.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 57 | GLY | 0 | -0.001 | 0.020 | 19.336 | -0.163 | -0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 58 | TYR | 0 | -0.076 | -0.047 | 17.256 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 59 | ASN | 0 | 0.027 | 0.002 | 13.529 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 60 | THR | 0 | 0.020 | 0.008 | 15.496 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 61 | ILE | 0 | -0.014 | -0.003 | 17.932 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 62 | ILE | 0 | 0.016 | 0.005 | 17.625 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 63 | SER | 0 | -0.048 | -0.031 | 21.807 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 64 | HIS | 1 | 0.765 | 0.888 | 25.341 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 65 | HIS | 1 | 0.855 | 0.890 | 27.629 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 66 | PRO | 0 | 0.002 | 0.022 | 28.021 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 67 | LEU | 0 | -0.034 | -0.015 | 28.009 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 68 | ILE | 0 | -0.019 | -0.011 | 27.536 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 69 | PHE | 0 | 0.035 | 0.041 | 29.929 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 70 | LYS | 1 | 0.971 | 0.977 | 32.438 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 71 | GLY | 0 | 0.036 | 0.016 | 32.694 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 72 | VAL | 0 | 0.006 | 0.003 | 31.477 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 73 | THR | 0 | 0.031 | 0.008 | 34.389 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 74 | SER | 0 | -0.075 | -0.038 | 36.492 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 75 | LEU | 0 | 0.089 | 0.052 | 30.232 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 76 | LYS | 1 | 0.968 | 0.986 | 34.295 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 77 | ALA | 0 | 0.022 | 0.010 | 35.566 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 78 | ASN | 0 | -0.029 | -0.031 | 36.571 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 79 | GLY | 0 | 0.052 | 0.035 | 37.236 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 80 | TYR | 0 | 0.106 | 0.035 | 33.702 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 81 | GLY | 0 | 0.006 | 0.018 | 32.856 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 82 | LEU | 0 | -0.058 | -0.034 | 32.599 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 83 | ILE | 0 | 0.017 | 0.016 | 29.331 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 84 | ILE | 0 | 0.026 | 0.016 | 28.101 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 85 | ARG | 1 | 0.864 | 0.925 | 27.584 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 86 | LYS | 1 | 0.889 | 0.950 | 27.894 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 87 | LEU | 0 | 0.038 | 0.021 | 23.766 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 88 | ILE | 0 | 0.031 | 0.017 | 23.483 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 89 | GLN | 0 | -0.101 | -0.064 | 23.552 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 90 | HIS | 0 | -0.086 | -0.042 | 23.428 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 91 | ASP | -1 | -0.894 | -0.935 | 18.232 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 92 | ILE | 0 | -0.062 | -0.022 | 18.624 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 93 | ASN | 0 | 0.004 | -0.011 | 16.060 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 94 | LEU | 0 | -0.036 | -0.034 | 19.552 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 95 | ILE | 0 | 0.010 | 0.002 | 16.443 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 96 | ALA | 0 | 0.007 | 0.013 | 21.131 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 97 | MET | 0 | -0.012 | 0.002 | 20.573 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 98 | HIS | 0 | 0.008 | 0.000 | 24.347 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 99 | THR | 0 | 0.026 | -0.017 | 28.081 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 100 | ASN | 0 | -0.004 | -0.006 | 23.043 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 101 | LEU | 0 | -0.002 | -0.006 | 23.960 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 102 | ASP | -1 | -0.857 | -0.943 | 26.895 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 103 | VAL | 0 | -0.043 | -0.006 | 29.113 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 104 | ASN | 0 | 0.041 | 0.026 | 24.116 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 105 | PRO | 0 | 0.003 | 0.000 | 27.162 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 106 | TYR | 0 | -0.042 | -0.031 | 25.187 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 107 | GLY | 0 | 0.049 | 0.026 | 27.025 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 108 | VAL | 0 | 0.026 | 0.003 | 27.899 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 109 | ASN | 0 | 0.041 | 0.009 | 30.612 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 110 | MET | 0 | 0.025 | 0.037 | 30.125 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 111 | MET | 0 | -0.081 | -0.017 | 25.499 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 112 | LEU | 0 | 0.031 | 0.017 | 31.167 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 113 | ALA | 0 | 0.041 | 0.024 | 34.823 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 114 | LYS | 1 | 0.874 | 0.934 | 31.121 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 115 | VAL | 0 | 0.007 | 0.014 | 32.771 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 116 | MET | 0 | -0.004 | 0.002 | 35.272 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 117 | GLY | 0 | -0.011 | 0.008 | 37.218 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 118 | LEU | 0 | -0.055 | -0.022 | 38.114 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 119 | LYS | 1 | 0.807 | 0.865 | 37.766 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 120 | ASN | 0 | -0.045 | -0.046 | 39.160 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 121 | ILE | 0 | -0.022 | 0.003 | 35.082 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 122 | SER | 0 | -0.031 | -0.012 | 35.551 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 123 | ILE | 0 | 0.004 | 0.017 | 31.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 124 | ILE | 0 | -0.021 | 0.002 | 35.403 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 125 | ASN | 0 | -0.021 | -0.021 | 36.976 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 126 | ASN | 0 | -0.050 | -0.029 | 35.113 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 127 | GLN | 0 | 0.012 | -0.002 | 30.953 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 128 | GLN | 0 | -0.052 | -0.047 | 34.948 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 129 | ASP | -1 | -0.808 | -0.869 | 31.137 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 130 | VAL | 0 | -0.030 | -0.037 | 32.461 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 131 | TYR | 0 | 0.002 | 0.010 | 32.091 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 132 | TYR | 0 | 0.044 | 0.003 | 33.393 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 133 | LYS | 1 | 0.843 | 0.911 | 34.622 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 134 | VAL | 0 | -0.010 | -0.002 | 34.056 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 135 | GLN | -1 | -0.892 | -0.962 | 37.298 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 199 | GLU | 0 | 0.002 | 0.016 | 39.062 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 200 | PHE | 0 | 0.010 | -0.002 | 32.056 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 201 | MET | 0 | 0.026 | 0.024 | 30.030 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 202 | ILE | 0 | -0.084 | -0.026 | 30.036 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 203 | ASP | -1 | -0.777 | -0.917 | 26.716 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 204 | ALA | 0 | 0.020 | 0.013 | 28.692 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 205 | TYR | 0 | -0.013 | -0.009 | 23.275 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 206 | GLN | 0 | -0.017 | -0.008 | 25.987 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 207 | LYS | 1 | 0.936 | 0.993 | 28.035 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 208 | SER | 0 | 0.068 | 0.027 | 29.462 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 209 | ARG | 1 | 0.937 | 0.967 | 23.162 | -0.938 | -0.938 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 210 | ALA | 0 | -0.001 | 0.011 | 28.930 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 211 | GLU | -1 | -0.907 | -0.967 | 31.354 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 212 | GLN | 0 | -0.065 | -0.037 | 28.688 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 213 | LEU | 0 | -0.023 | 0.005 | 28.764 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 214 | ILE | 0 | -0.008 | -0.001 | 31.962 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 215 | LYS | 1 | 0.826 | 0.922 | 35.418 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 216 | GLN | 0 | 0.003 | 0.008 | 33.553 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 217 | TYR | 0 | -0.046 | -0.031 | 36.304 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 218 | HIS | 0 | -0.015 | -0.007 | 39.326 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 219 | PRO | 0 | -0.020 | -0.022 | 40.037 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 220 | TYR | 0 | -0.053 | -0.026 | 42.446 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 221 | GLU | -1 | -0.878 | -0.921 | 44.499 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 222 | THR | 0 | 0.004 | 0.020 | 43.224 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 223 | PRO | 0 | 0.018 | 0.001 | 39.535 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 224 | VAL | 0 | -0.019 | -0.028 | 42.183 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 225 | PHE | 0 | -0.001 | 0.003 | 38.181 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 226 | ASP | -1 | -0.883 | -0.936 | 41.036 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 227 | PHE | 0 | -0.019 | -0.032 | 33.732 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 228 | ILE | 0 | -0.010 | 0.005 | 38.861 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 229 | GLU | -1 | -0.928 | -0.972 | 37.781 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 230 | ILE | 0 | -0.038 | -0.023 | 37.439 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 231 | LYS | 1 | 0.900 | 0.970 | 36.805 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 232 | GLN | 0 | -0.007 | -0.007 | 32.084 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 233 | THR | 0 | -0.012 | -0.014 | 35.347 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 234 | SER | 0 | -0.026 | -0.010 | 31.013 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 235 | LEU | 0 | -0.025 | -0.019 | 27.794 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 236 | TYR | 0 | 0.051 | 0.021 | 24.725 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 237 | GLY | 0 | 0.026 | -0.001 | 30.974 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 238 | LEU | 0 | 0.012 | 0.035 | 33.727 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 239 | GLY | 0 | 0.068 | 0.031 | 34.749 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 240 | VAL | 0 | -0.054 | -0.031 | 34.373 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 241 | MET | 0 | -0.024 | 0.007 | 37.248 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 242 | ALA | 0 | 0.015 | -0.001 | 38.947 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 243 | GLU | -1 | -0.875 | -0.933 | 40.859 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 244 | VAL | 0 | 0.057 | 0.041 | 42.355 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 245 | ASP | -1 | -0.856 | -0.905 | 43.315 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 246 | ASN | 0 | -0.035 | -0.029 | 45.737 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 247 | GLN | 0 | 0.036 | 0.022 | 49.091 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 248 | MET | 0 | -0.006 | 0.019 | 47.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 249 | THR | 0 | -0.030 | -0.040 | 51.667 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 250 | LEU | 0 | 0.023 | 0.016 | 50.140 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 251 | GLU | -1 | -0.925 | -0.959 | 50.727 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 252 | ASP | -1 | -0.848 | -0.911 | 50.912 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 253 | PHE | 0 | -0.003 | -0.016 | 43.172 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 254 | ALA | 0 | 0.022 | 0.011 | 46.297 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 255 | ALA | 0 | -0.003 | -0.004 | 46.674 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 256 | ASP | -1 | -0.845 | -0.905 | 44.192 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 257 | ILE | 0 | 0.002 | -0.012 | 41.767 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 258 | LYS | 1 | 0.901 | 0.968 | 41.760 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 259 | SER | 0 | -0.069 | -0.023 | 42.710 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 260 | LYS | 1 | 0.777 | 0.867 | 38.950 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 261 | LEU | 0 | 0.008 | 0.009 | 36.402 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 262 | ASN | 0 | -0.068 | -0.009 | 36.743 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 263 | ILE | 0 | -0.001 | 0.018 | 40.231 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 264 | PRO | 0 | 0.019 | 0.005 | 41.857 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 265 | SER | 0 | -0.051 | -0.041 | 45.071 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 266 | VAL | 0 | 0.046 | 0.028 | 44.785 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 267 | ARG | 1 | 0.814 | 0.909 | 47.426 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 268 | PHE | 0 | 0.024 | 0.007 | 49.059 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 269 | VAL | 0 | -0.021 | 0.001 | 51.236 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 270 | GLY | 0 | 0.117 | 0.051 | 52.883 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 271 | GLU | -1 | -0.895 | -0.938 | 55.651 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 272 | SER | 0 | 0.046 | 0.026 | 55.893 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 273 | ASN | 0 | -0.019 | -0.026 | 55.731 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 274 | GLN | 0 | 0.008 | 0.022 | 54.744 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 275 | LYS | 1 | 0.850 | 0.924 | 54.284 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 276 | ILE | 0 | 0.002 | 0.013 | 48.011 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 277 | LYS | 1 | 0.770 | 0.870 | 46.581 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 278 | ARG | 1 | 0.876 | 0.935 | 44.395 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 279 | ILE | 0 | -0.006 | -0.002 | 42.642 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 280 | ALA | 0 | 0.034 | 0.016 | 41.687 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 281 | ILE | 0 | -0.046 | -0.022 | 37.847 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 282 | ILE | 0 | 0.013 | 0.016 | 37.087 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 283 | GLY | 0 | 0.007 | 0.008 | 35.632 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 284 | GLY | 0 | 0.026 | 0.026 | 36.468 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 285 | SER | 0 | -0.062 | -0.056 | 37.188 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 286 | GLY | 0 | 0.050 | 0.020 | 39.847 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 287 | ILE | 0 | -0.028 | -0.023 | 41.073 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 288 | GLY | 0 | -0.017 | -0.006 | 44.223 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 289 | TYR | 0 | -0.011 | -0.008 | 39.502 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 290 | GLU | -1 | -0.817 | -0.900 | 44.513 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 291 | TYR | 0 | 0.032 | -0.001 | 46.997 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 292 | GLN | 0 | -0.046 | -0.019 | 44.336 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 293 | ALA | 0 | 0.034 | 0.022 | 44.455 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 294 | VAL | 0 | 0.018 | 0.010 | 45.818 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 295 | GLN | 0 | -0.040 | -0.020 | 48.292 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 296 | GLN | 0 | -0.038 | -0.021 | 42.620 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 297 | GLY | 0 | -0.010 | -0.007 | 46.497 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 298 | ALA | 0 | -0.022 | -0.018 | 45.577 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 299 | ASP | -1 | -0.804 | -0.890 | 47.544 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 300 | VAL | 0 | -0.031 | -0.020 | 46.535 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 301 | PHE | 0 | 0.006 | 0.006 | 41.949 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 302 | VAL | 0 | -0.005 | -0.013 | 41.743 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 303 | THR | 0 | 0.009 | -0.007 | 40.468 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 304 | GLY | 0 | 0.032 | 0.021 | 41.315 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 305 | ASP | -1 | -0.837 | -0.908 | 41.370 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 306 | ILE | 0 | 0.015 | 0.024 | 44.257 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 307 | LYS | 1 | 0.900 | 0.950 | 47.422 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 308 | HIS | 0 | 0.004 | -0.004 | 50.366 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 309 | HIS | 0 | 0.025 | -0.003 | 54.146 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 310 | ASP | -1 | -0.819 | -0.903 | 49.616 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 311 | ALA | 0 | 0.012 | 0.002 | 51.835 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 312 | LEU | 0 | -0.048 | -0.017 | 52.980 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 313 | ASP | -1 | -0.873 | -0.944 | 54.412 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 314 | ALA | 0 | -0.023 | 0.001 | 51.993 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 315 | LYS | 1 | 0.814 | 0.890 | 54.050 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 316 | ILE | 0 | -0.064 | -0.032 | 56.921 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 317 | HIS | 0 | -0.074 | -0.042 | 55.698 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 318 | GLY | 0 | -0.026 | 0.001 | 57.037 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 319 | VAL | 0 | -0.033 | -0.009 | 50.674 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 320 | ASN | 0 | -0.030 | -0.032 | 51.321 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 321 | LEU | 0 | -0.006 | -0.012 | 47.730 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 322 | ILE | 0 | -0.006 | -0.015 | 45.811 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 323 | ASP | -1 | -0.772 | -0.873 | 44.778 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 324 | ILE | 0 | 0.009 | -0.005 | 39.121 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 325 | ASN | 0 | -0.016 | 0.000 | 41.501 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 326 | HIS | 0 | -0.031 | -0.023 | 36.437 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 327 | TYR | 0 | 0.053 | 0.022 | 34.538 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 328 | SER | 0 | 0.019 | -0.019 | 35.839 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 329 | GLU | -1 | -0.795 | -0.897 | 32.577 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 330 | TYR | 0 | -0.077 | -0.053 | 31.665 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 331 | VAL | 0 | 0.006 | 0.007 | 30.499 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 332 | MET | 0 | -0.036 | -0.016 | 25.237 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 333 | LYS | 1 | 0.836 | 0.931 | 25.986 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 334 | GLU | -1 | -0.816 | -0.925 | 24.727 | -0.997 | -0.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 335 | GLY | 0 | -0.014 | 0.008 | 24.740 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 336 | LEU | 0 | 0.026 | -0.007 | 20.800 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 337 | LYS | 1 | 0.884 | 0.960 | 20.492 | 1.281 | 1.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 338 | THR | 0 | -0.031 | -0.031 | 19.840 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 339 | LEU | 0 | -0.060 | -0.031 | 20.358 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 340 | LEU | 0 | 0.021 | 0.017 | 14.895 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 341 | MET | 0 | 0.026 | 0.011 | 15.547 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 342 | ASN | 0 | -0.033 | -0.012 | 15.794 | -0.451 | -0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 343 | TRP | 0 | -0.008 | -0.018 | 15.028 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 344 | PHE | 0 | 0.060 | 0.017 | 11.562 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 345 | ASN | 0 | -0.032 | -0.006 | 11.231 | -0.976 | -0.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 346 | ILE | 0 | -0.095 | -0.041 | 12.950 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 347 | GLU | -1 | -0.904 | -0.967 | 9.184 | -2.334 | -2.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 348 | LYS | 1 | 0.854 | 0.933 | 7.907 | 3.893 | 3.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 349 | ILE | 0 | 0.011 | 0.016 | 7.099 | -2.555 | -2.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 350 | ASN | 0 | -0.078 | -0.048 | 7.707 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 351 | ILE | 0 | 0.028 | 0.020 | 8.430 | -0.337 | -0.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 352 | ASP | -1 | -0.897 | -0.928 | 11.575 | -2.557 | -2.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 353 | VAL | 0 | 0.002 | -0.010 | 15.357 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 354 | GLU | -1 | -0.876 | -0.923 | 17.947 | -1.165 | -1.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 355 | ALA | 0 | 0.023 | 0.027 | 21.742 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 356 | SER | 0 | -0.052 | -0.046 | 24.909 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 357 | THR | 0 | -0.022 | -0.040 | 26.847 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 358 | ILE | 0 | -0.016 | 0.006 | 29.715 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 359 | ASN | 0 | -0.042 | -0.028 | 32.203 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 360 | THR | 0 | -0.006 | -0.020 | 32.007 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 361 | ASP | -1 | -0.817 | -0.908 | 35.177 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 362 | PRO | 0 | -0.058 | -0.023 | 38.413 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 363 | PHE | 0 | -0.068 | -0.030 | 40.914 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 364 | GLN | 0 | -0.026 | -0.012 | 43.060 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 365 | TYR | 0 | -0.066 | -0.049 | 43.267 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 366 | ILE | -1 | -0.944 | -0.960 | 47.691 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |