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: LQ8Z9
Calculation Name: 2C0H-A-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2C0H
Chain ID: A
UniProt ID: Q8WPJ2
Base Structure: X-ray
Registration Date: 2025-10-03
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 | 353 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -6025448.882789 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5885442.311972 |
| FMO2-HF: Total energy | -140006.570817 |
| FMO2-MP2: Total energy | -140412.882796 |
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:15:ALA)
Summations of interaction energy for
fragment #1(A:15: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. |
| 9.689 | 11.037 | -0.006 | -0.683 | -0.659 | 0 |
Interaction energy analysis for fragmet #1(A:15: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 | 17 | VAL | 0 | 0.037 | 0.025 | 3.809 | -6.183 | -4.835 | -0.006 | -0.683 | -0.659 | 0.000 |
| 4 | A | 18 | ARG | 1 | 0.920 | 0.981 | 5.461 | 42.041 | 42.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 19 | LEU | 0 | 0.019 | 0.020 | 8.345 | 1.969 | 1.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 20 | SER | 0 | -0.054 | -0.021 | 11.032 | -1.428 | -1.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 21 | VAL | 0 | 0.037 | 0.009 | 13.083 | 1.339 | 1.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 22 | SER | 0 | -0.012 | -0.003 | 16.085 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 23 | GLY | 0 | -0.006 | -0.003 | 18.585 | 0.742 | 0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 24 | THR | 0 | 0.020 | 0.001 | 21.846 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 25 | ASN | 0 | 0.006 | 0.013 | 21.018 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 26 | LEU | 0 | 0.018 | 0.008 | 17.243 | -0.668 | -0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 27 | ASN | 0 | 0.035 | 0.006 | 15.130 | 1.457 | 1.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 28 | TYR | 0 | 0.017 | -0.034 | 10.027 | -1.914 | -1.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 29 | ASN | 0 | -0.043 | -0.025 | 9.682 | -1.229 | -1.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 30 | GLY | 0 | -0.009 | -0.003 | 10.995 | 0.874 | 0.874 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 31 | HIS | 0 | -0.012 | 0.006 | 13.689 | 2.482 | 2.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 32 | HIS | 0 | -0.003 | 0.009 | 16.515 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 33 | ILE | 0 | -0.053 | -0.019 | 16.407 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 34 | PHE | 0 | 0.004 | 0.016 | 19.415 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 35 | LEU | 0 | -0.032 | -0.009 | 17.389 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 36 | SER | 0 | 0.044 | 0.017 | 21.376 | 0.855 | 0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 37 | GLY | 0 | 0.054 | 0.002 | 23.339 | -0.475 | -0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 38 | ALA | 0 | -0.004 | 0.007 | 25.149 | 0.495 | 0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 39 | ASN | 0 | -0.011 | -0.012 | 25.451 | -0.737 | -0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 40 | GLN | 0 | -0.034 | -0.007 | 26.160 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 41 | ALA | 0 | 0.049 | 0.014 | 27.904 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 42 | TRP | 0 | -0.005 | -0.013 | 27.832 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 43 | VAL | 0 | -0.068 | -0.033 | 28.781 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 44 | ASN | 0 | -0.037 | -0.037 | 31.030 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 45 | TYR | 0 | 0.054 | 0.028 | 31.665 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 46 | ALA | 0 | 0.016 | 0.012 | 30.420 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 47 | ARG | 1 | 0.877 | 0.959 | 31.073 | 9.042 | 9.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 48 | ASP | -1 | -0.700 | -0.840 | 27.047 | -10.670 | -10.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 49 | PHE | 0 | -0.044 | -0.041 | 22.622 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 50 | GLY | 0 | 0.032 | 0.020 | 25.590 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 51 | HIS | 0 | -0.047 | -0.033 | 26.541 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 52 | ASN | 0 | -0.029 | -0.011 | 27.867 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 53 | GLN | 0 | -0.040 | -0.011 | 28.409 | 0.686 | 0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 54 | TYR | 0 | 0.083 | 0.042 | 23.000 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 55 | SER | 0 | -0.107 | -0.074 | 26.762 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 56 | LYS | 1 | 0.881 | 0.938 | 28.570 | 10.033 | 10.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 57 | GLY | 0 | 0.106 | 0.060 | 29.465 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 58 | LYS | 1 | 0.928 | 0.964 | 25.785 | 11.171 | 11.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 59 | SER | 0 | -0.020 | -0.004 | 27.417 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 60 | THR | 0 | 0.065 | 0.049 | 30.103 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 61 | PHE | 0 | 0.008 | 0.022 | 24.562 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 62 | GLU | -1 | -0.862 | -0.914 | 23.840 | -13.372 | -13.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 63 | SER | 0 | -0.019 | -0.031 | 25.877 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 64 | THR | 0 | 0.019 | 0.001 | 26.354 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 65 | LEU | 0 | 0.000 | -0.003 | 20.964 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 66 | SER | 0 | -0.014 | 0.001 | 24.382 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 67 | ASP | -1 | -0.821 | -0.898 | 26.643 | -10.048 | -10.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 68 | MET | 0 | -0.019 | -0.004 | 23.775 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 69 | GLN | 0 | 0.059 | 0.055 | 21.165 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 70 | SER | 0 | -0.055 | -0.025 | 24.605 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 71 | HIS | 0 | -0.036 | -0.029 | 27.994 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 72 | GLY | 0 | 0.008 | 0.004 | 24.961 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 73 | GLY | 0 | 0.015 | 0.015 | 24.442 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 74 | ASN | 0 | -0.028 | -0.022 | 19.126 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 75 | SER | 0 | 0.001 | -0.011 | 18.795 | -0.887 | -0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 76 | VAL | 0 | 0.013 | 0.001 | 20.277 | 0.793 | 0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 77 | ARG | 1 | 0.736 | 0.863 | 21.130 | 11.118 | 11.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 78 | VAL | 0 | -0.007 | -0.015 | 21.790 | 0.610 | 0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 79 | TRP | 0 | 0.001 | -0.017 | 23.931 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 80 | LEU | 0 | -0.048 | -0.019 | 21.592 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 81 | HIS | 1 | 0.842 | 0.916 | 23.878 | 12.757 | 12.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 82 | ILE | 0 | 0.009 | 0.019 | 28.060 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 83 | GLU | -1 | -0.699 | -0.853 | 30.599 | -8.627 | -8.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 84 | GLY | 0 | -0.009 | 0.011 | 31.349 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 85 | GLU | -1 | -0.851 | -0.931 | 32.389 | -9.344 | -9.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 86 | SER | 0 | -0.081 | -0.077 | 30.691 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 87 | THR | 0 | 0.082 | 0.075 | 26.891 | -0.276 | -0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 88 | PRO | 0 | -0.067 | -0.040 | 26.571 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 89 | GLU | -1 | -0.814 | -0.914 | 28.303 | -10.087 | -10.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 90 | PHE | 0 | -0.001 | -0.010 | 30.962 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 91 | ASP | -1 | -0.760 | -0.883 | 33.547 | -8.621 | -8.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 92 | ASN | 0 | -0.015 | -0.025 | 36.383 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 93 | ASN | 0 | -0.052 | -0.005 | 38.370 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 94 | GLY | 0 | -0.018 | -0.005 | 36.100 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 95 | TYR | 0 | -0.003 | -0.008 | 32.752 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 96 | VAL | 0 | -0.042 | -0.020 | 27.474 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 97 | THR | 0 | -0.041 | -0.034 | 30.088 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 98 | GLY | 0 | 0.044 | 0.023 | 26.588 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 99 | ILE | 0 | -0.036 | -0.022 | 21.630 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 100 | ASP | -1 | -0.710 | -0.831 | 26.202 | -11.952 | -11.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 101 | ASN | 0 | -0.029 | -0.027 | 24.952 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 102 | THR | 0 | -0.014 | -0.013 | 24.251 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 103 | LEU | 0 | 0.035 | 0.023 | 22.017 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 104 | ILE | 0 | 0.015 | -0.002 | 16.994 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 105 | SER | 0 | 0.003 | 0.003 | 18.484 | -0.769 | -0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 106 | ASP | -1 | -0.821 | -0.910 | 20.448 | -12.614 | -12.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 107 | MET | 0 | -0.017 | -0.012 | 18.409 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 108 | ARG | 1 | 0.832 | 0.903 | 12.209 | 21.870 | 21.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 109 | ALA | 0 | -0.001 | 0.003 | 17.061 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 110 | TYR | 0 | 0.000 | 0.006 | 19.784 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 111 | LEU | 0 | 0.018 | 0.010 | 13.924 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 112 | HIS | 0 | -0.059 | -0.047 | 13.222 | 0.581 | 0.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 113 | ALA | 0 | -0.048 | -0.019 | 16.633 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 114 | ALA | 0 | 0.041 | 0.007 | 17.053 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 115 | GLN | 0 | -0.021 | -0.015 | 11.639 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 116 | ARG | 1 | 0.922 | 0.969 | 15.469 | 15.392 | 15.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 117 | HIS | 1 | 0.788 | 0.867 | 18.476 | 14.248 | 14.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 118 | ASN | 0 | -0.018 | -0.009 | 15.821 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 119 | ILE | 0 | -0.012 | 0.006 | 17.218 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 120 | LEU | 0 | -0.031 | -0.017 | 12.723 | -0.885 | -0.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 121 | ILE | 0 | -0.029 | -0.015 | 15.968 | 1.244 | 1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 122 | PHE | 0 | 0.023 | 0.002 | 16.665 | -1.208 | -1.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 123 | PHE | 0 | 0.031 | 0.011 | 16.954 | 0.954 | 0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 124 | THR | 0 | -0.010 | -0.003 | 20.752 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 125 | LEU | 0 | -0.067 | -0.020 | 21.191 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 126 | TRP | 0 | 0.012 | -0.019 | 24.912 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 127 | ASN | 0 | 0.026 | 0.006 | 28.672 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 128 | GLY | 0 | 0.026 | 0.025 | 31.733 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 129 | ALA | 0 | 0.015 | 0.015 | 34.450 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 130 | VAL | 0 | -0.041 | -0.017 | 36.320 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 131 | LYS | 1 | 0.970 | 1.008 | 37.364 | 7.356 | 7.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 132 | GLN | 0 | -0.035 | -0.026 | 37.571 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 133 | SER | 0 | -0.014 | -0.013 | 40.732 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 134 | THR | 0 | -0.025 | -0.032 | 35.822 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 135 | HIS | 1 | 0.843 | 0.928 | 36.629 | 8.486 | 8.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 136 | TYR | 0 | 0.024 | 0.005 | 37.593 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 137 | ARG | 1 | 0.858 | 0.933 | 34.241 | 8.842 | 8.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 138 | LEU | 0 | 0.034 | 0.024 | 31.234 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 139 | ASN | 0 | 0.023 | 0.029 | 33.868 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 140 | GLY | 0 | -0.006 | -0.010 | 35.877 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 141 | LEU | 0 | -0.015 | -0.007 | 28.992 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 142 | MET | 0 | 0.005 | 0.028 | 31.664 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 143 | VAL | 0 | 0.028 | 0.011 | 33.556 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 144 | ASP | -1 | -0.816 | -0.897 | 35.313 | -8.670 | -8.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 145 | THR | 0 | 0.041 | 0.007 | 31.823 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 146 | ARG | 1 | 0.860 | 0.919 | 30.920 | 8.312 | 8.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 147 | LYS | 1 | 0.837 | 0.943 | 31.473 | 8.259 | 8.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 148 | LEU | 0 | 0.002 | 0.024 | 27.543 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 149 | GLN | 0 | -0.063 | -0.045 | 24.522 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 150 | SER | 0 | -0.026 | -0.017 | 26.479 | -0.313 | -0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 151 | TYR | 0 | 0.071 | 0.022 | 23.469 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 152 | ILE | 0 | -0.025 | -0.015 | 22.000 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 153 | ASP | -1 | -0.845 | -0.921 | 21.960 | -13.584 | -13.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 154 | HIS | 0 | -0.004 | -0.002 | 22.643 | -0.760 | -0.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 155 | ALA | 0 | -0.026 | -0.014 | 23.084 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 156 | LEU | 0 | -0.057 | -0.018 | 19.694 | -0.683 | -0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 157 | LYS | 1 | 0.877 | 0.945 | 17.637 | 14.219 | 14.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 158 | PRO | 0 | -0.004 | -0.008 | 16.663 | -1.423 | -1.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 159 | MET | 0 | -0.017 | 0.004 | 16.822 | -0.819 | -0.819 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 160 | ALA | 0 | 0.037 | 0.015 | 14.564 | -0.907 | -0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 161 | ASN | 0 | 0.012 | 0.007 | 12.397 | -3.652 | -3.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 162 | ALA | 0 | -0.011 | 0.002 | 11.850 | -2.042 | -2.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 163 | LEU | 0 | -0.009 | -0.006 | 12.506 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 164 | LYS | 1 | 0.905 | 0.968 | 7.928 | 29.227 | 29.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 165 | ASN | 0 | -0.048 | -0.036 | 5.966 | -6.944 | -6.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 166 | GLU | -1 | -0.824 | -0.889 | 6.994 | -27.229 | -27.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 167 | LYS | 1 | 0.820 | 0.892 | 7.438 | 29.604 | 29.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 168 | ALA | 0 | 0.057 | 0.027 | 9.258 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 169 | LEU | 0 | -0.026 | -0.003 | 11.132 | 1.920 | 1.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 170 | GLY | 0 | 0.004 | 0.007 | 11.794 | -1.746 | -1.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 171 | GLY | 0 | -0.022 | -0.025 | 14.342 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 172 | TRP | 0 | 0.001 | -0.005 | 14.296 | 1.113 | 1.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 173 | ASP | -1 | -0.732 | -0.860 | 18.808 | -12.453 | -12.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 174 | ILE | 0 | -0.021 | -0.016 | 21.015 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 175 | MET | 0 | -0.041 | -0.029 | 24.211 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 176 | ASN | 0 | 0.083 | 0.053 | 27.775 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 177 | GLU | -1 | -0.803 | -0.900 | 29.743 | -9.045 | -9.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 178 | PRO | 0 | 0.009 | 0.000 | 30.635 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 179 | GLU | -1 | -0.757 | -0.843 | 33.182 | -9.502 | -9.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 180 | GLY | 0 | 0.071 | 0.035 | 36.169 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 181 | GLU | -1 | -0.900 | -0.965 | 36.867 | -8.416 | -8.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 182 | ILE | 0 | -0.030 | -0.003 | 36.418 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 183 | LYS | 1 | 0.926 | 0.972 | 39.134 | 7.607 | 7.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 184 | PRO | 0 | 0.001 | 0.016 | 42.127 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 185 | GLY | 0 | 0.004 | -0.008 | 43.788 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 186 | GLU | -1 | -0.945 | -0.971 | 43.447 | -7.121 | -7.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 187 | SER | 0 | -0.019 | -0.018 | 44.370 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 188 | SER | 0 | -0.045 | -0.036 | 40.746 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 189 | SER | 0 | 0.007 | -0.001 | 43.738 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 190 | GLU | -1 | -0.806 | -0.871 | 36.775 | -8.660 | -8.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 191 | PRO | 0 | 0.061 | 0.024 | 39.044 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 192 | CYS | 0 | -0.023 | 0.001 | 34.550 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 193 | PHE | 0 | -0.008 | -0.030 | 33.833 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 194 | ASP | -1 | -0.803 | -0.875 | 38.304 | -7.054 | -7.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 195 | THR | 0 | 0.025 | -0.010 | 39.465 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 196 | ARG | 1 | 0.860 | 0.929 | 41.948 | 6.989 | 6.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 197 | HIS | 0 | 0.005 | 0.018 | 38.506 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 198 | LEU | 0 | -0.001 | 0.005 | 38.687 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 199 | SER | 0 | 0.000 | 0.000 | 42.953 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 200 | GLY | 0 | -0.034 | -0.016 | 46.730 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 201 | SER | 0 | -0.092 | -0.066 | 42.334 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 202 | GLY | 0 | 0.027 | 0.008 | 43.263 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 203 | ALA | 0 | -0.010 | 0.000 | 40.101 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 204 | GLY | 0 | 0.011 | 0.011 | 40.446 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 205 | TRP | 0 | -0.036 | -0.014 | 36.985 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 206 | ALA | 0 | -0.031 | -0.007 | 40.139 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 207 | GLY | 0 | -0.024 | -0.023 | 42.221 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 208 | HIS | 0 | -0.050 | -0.025 | 42.121 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 209 | LEU | 0 | -0.057 | -0.020 | 39.326 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 210 | TYR | 0 | -0.019 | -0.032 | 36.606 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 211 | SER | 0 | 0.009 | -0.021 | 38.448 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 212 | ALA | 0 | 0.060 | 0.017 | 36.082 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 213 | GLN | 0 | -0.039 | -0.015 | 33.921 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 214 | GLU | -1 | -0.829 | -0.897 | 33.524 | -8.606 | -8.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 215 | ILE | 0 | 0.059 | 0.023 | 31.763 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 216 | GLY | 0 | 0.053 | 0.022 | 30.090 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 217 | ARG | 1 | 0.837 | 0.912 | 28.761 | 8.849 | 8.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 218 | PHE | 0 | -0.002 | -0.009 | 28.182 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 219 | VAL | 0 | 0.024 | 0.022 | 25.090 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 220 | ASN | 0 | -0.010 | -0.006 | 24.357 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 221 | TRP | 0 | -0.043 | -0.051 | 23.534 | -0.553 | -0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 222 | GLN | 0 | -0.010 | -0.012 | 22.648 | -0.683 | -0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 223 | ALA | 0 | 0.022 | 0.010 | 20.021 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 224 | ALA | 0 | -0.013 | -0.009 | 18.621 | -0.922 | -0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 225 | ALA | 0 | -0.021 | -0.006 | 18.319 | -0.796 | -0.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 226 | ILE | 0 | 0.015 | 0.003 | 14.923 | -0.734 | -0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 227 | LYS | 1 | 0.880 | 0.936 | 14.064 | 16.210 | 16.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 228 | GLU | -1 | -0.880 | -0.921 | 13.943 | -16.564 | -16.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 229 | VAL | 0 | -0.057 | -0.022 | 13.167 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 230 | ASP | -1 | -0.899 | -0.975 | 9.162 | -33.373 | -33.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 231 | PRO | 0 | -0.002 | -0.002 | 9.146 | 0.813 | 0.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 232 | GLY | 0 | -0.025 | 0.004 | 8.675 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 233 | ALA | 0 | -0.017 | 0.011 | 9.649 | 0.833 | 0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 234 | MET | 0 | -0.040 | -0.016 | 12.559 | 2.046 | 2.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 235 | VAL | 0 | 0.007 | -0.001 | 15.407 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 236 | THR | 0 | -0.027 | -0.031 | 18.570 | 0.537 | 0.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 237 | VAL | 0 | 0.027 | -0.002 | 22.181 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 238 | GLY | 0 | -0.003 | 0.017 | 25.829 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 239 | SER | 0 | -0.032 | -0.032 | 28.011 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 240 | TRP | 0 | 0.022 | -0.007 | 31.195 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 241 | ASN | 0 | -0.029 | -0.033 | 34.501 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 242 | MET | 0 | 0.059 | 0.030 | 32.434 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 243 | LYS | 1 | 0.898 | 0.960 | 35.364 | 7.516 | 7.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 244 | ALA | 0 | 0.029 | 0.014 | 34.403 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 245 | ASP | -1 | -0.876 | -0.938 | 29.487 | -11.201 | -11.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 246 | THR | 0 | -0.040 | -0.040 | 31.661 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 247 | ASP | -1 | -0.851 | -0.920 | 33.419 | -9.241 | -9.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 248 | ALA | 0 | -0.018 | -0.004 | 36.107 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 249 | MET | 0 | -0.069 | -0.039 | 38.107 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 250 | GLY | 0 | 0.006 | 0.024 | 41.220 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 251 | PHE | 0 | -0.060 | -0.038 | 38.337 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 252 | HIS | 0 | -0.005 | 0.004 | 36.862 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 253 | ASN | 0 | -0.027 | -0.005 | 29.372 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 254 | LEU | 0 | 0.044 | -0.004 | 32.381 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 255 | TYR | 0 | -0.032 | -0.062 | 27.116 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 256 | SER | 0 | -0.010 | 0.010 | 26.817 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 257 | ASP | -1 | -0.826 | -0.918 | 24.075 | -13.087 | -13.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 258 | HIS | 0 | -0.052 | -0.026 | 26.605 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 259 | CYS | 0 | 0.009 | 0.027 | 30.068 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 260 | LEU | 0 | 0.002 | 0.004 | 25.033 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 261 | VAL | 0 | -0.033 | -0.014 | 25.761 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 262 | LYS | 1 | 0.846 | 0.917 | 28.294 | 8.845 | 8.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 263 | ALA | 0 | -0.011 | 0.008 | 30.838 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 264 | GLY | 0 | 0.005 | -0.001 | 28.707 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 265 | GLY | 0 | 0.001 | 0.020 | 28.833 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 266 | LYS | 1 | 0.904 | 0.956 | 23.304 | 11.744 | 11.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 267 | GLN | 0 | 0.069 | 0.023 | 23.173 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 268 | SER | 0 | 0.013 | 0.010 | 18.258 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 269 | GLY | 0 | -0.008 | 0.007 | 19.461 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 270 | THR | 0 | -0.010 | -0.004 | 20.380 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 271 | LEU | 0 | 0.021 | 0.027 | 20.229 | -0.788 | -0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 272 | SER | 0 | -0.071 | -0.042 | 15.839 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 273 | PHE | 0 | 0.026 | -0.001 | 17.828 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 274 | TYR | 0 | 0.037 | 0.036 | 21.492 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 275 | GLN | 0 | -0.020 | -0.024 | 24.266 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 276 | VAL | 0 | 0.013 | 0.028 | 26.572 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 277 | HIS | 1 | 0.780 | 0.882 | 28.807 | 10.207 | 10.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 278 | THR | 0 | -0.053 | -0.042 | 32.502 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 279 | TYR | 0 | -0.011 | -0.024 | 33.960 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 280 | ASP | -1 | -0.922 | -0.950 | 38.646 | -7.372 | -7.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 281 | TRP | 0 | 0.043 | 0.003 | 42.215 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 282 | GLN | 0 | -0.033 | -0.017 | 45.382 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 283 | ASN | 0 | -0.011 | 0.001 | 46.023 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 284 | HIS | 0 | 0.020 | 0.009 | 45.796 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 285 | PHE | 0 | 0.048 | 0.018 | 38.447 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 286 | GLY | 0 | 0.040 | 0.032 | 42.445 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 287 | ASN | 0 | 0.017 | -0.012 | 41.779 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 288 | GLU | -1 | -0.834 | -0.914 | 38.861 | -7.910 | -7.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 289 | SER | 0 | 0.025 | 0.026 | 37.398 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 290 | PRO | 0 | 0.033 | 0.011 | 32.932 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 291 | PHE | 0 | 0.012 | -0.004 | 33.011 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 292 | LYS | 1 | 0.865 | 0.940 | 37.232 | 7.779 | 7.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 293 | HIS | 0 | -0.019 | 0.004 | 37.339 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 294 | SER | 0 | 0.024 | 0.009 | 34.442 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 295 | PHE | 0 | 0.052 | 0.032 | 27.124 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 296 | SER | 0 | -0.015 | -0.013 | 32.067 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 297 | ASN | 0 | -0.031 | -0.020 | 33.485 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 298 | PHE | 0 | 0.021 | 0.003 | 32.685 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 299 | ARG | 1 | 0.866 | 0.930 | 32.917 | 9.043 | 9.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 300 | LEU | 0 | 0.029 | 0.036 | 28.007 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 301 | LYS | 1 | 0.928 | 0.949 | 26.282 | 10.894 | 10.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 302 | LYS | 1 | 0.821 | 0.913 | 21.720 | 13.391 | 13.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 303 | PRO | 0 | 0.005 | 0.012 | 19.928 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 304 | MET | 0 | -0.031 | -0.005 | 23.265 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 305 | VAL | 0 | -0.018 | 0.002 | 22.226 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 306 | ILE | 0 | 0.020 | 0.006 | 25.512 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 307 | GLY | 0 | -0.010 | -0.011 | 26.744 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 308 | GLU | -1 | -0.792 | -0.879 | 27.574 | -10.289 | -10.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 309 | PHE | 0 | 0.034 | 0.019 | 29.736 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 310 | ASN | 0 | 0.010 | -0.009 | 33.538 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 311 | GLN | 0 | 0.101 | 0.073 | 36.105 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 312 | GLU | -1 | -0.816 | -0.926 | 38.816 | -8.057 | -8.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 313 | HIS | 1 | 0.818 | 0.919 | 39.384 | 7.996 | 7.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 314 | GLY | 0 | 0.122 | 0.045 | 39.655 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 315 | ALA | 0 | -0.050 | -0.024 | 40.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 316 | GLY | 0 | -0.007 | 0.005 | 43.917 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 317 | MET | 0 | -0.079 | -0.022 | 37.480 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 318 | SER | 0 | 0.009 | -0.008 | 38.910 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 319 | SER | 0 | 0.038 | -0.021 | 34.941 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 320 | GLU | -1 | -0.756 | -0.835 | 34.525 | -8.668 | -8.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 321 | SER | 0 | -0.009 | -0.002 | 34.846 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 322 | MET | 0 | -0.053 | 0.000 | 34.623 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 323 | PHE | 0 | 0.006 | 0.008 | 27.603 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 324 | GLU | -1 | -0.754 | -0.840 | 30.966 | -9.945 | -9.945 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 325 | TRP | 0 | -0.042 | -0.006 | 32.892 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 326 | ALA | 0 | -0.006 | -0.023 | 29.267 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 327 | TYR | 0 | -0.045 | -0.037 | 25.211 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 328 | THR | 0 | -0.022 | -0.028 | 28.983 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 329 | LYS | 1 | 0.876 | 0.953 | 31.640 | 9.041 | 9.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 330 | GLY | 0 | 0.019 | 0.003 | 28.626 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 331 | TYR | 0 | -0.032 | -0.019 | 27.319 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 332 | SER | 0 | 0.022 | 0.000 | 21.721 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 333 | GLY | 0 | 0.013 | -0.003 | 22.397 | -0.759 | -0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 334 | ALA | 0 | -0.048 | -0.012 | 24.356 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 335 | TRP | 0 | -0.059 | -0.030 | 20.532 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 336 | THR | 0 | 0.015 | -0.013 | 27.262 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 337 | TRP | 0 | -0.051 | -0.029 | 29.820 | -0.554 | -0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 338 | SER | 0 | 0.070 | 0.034 | 31.267 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 339 | ARG | 1 | 0.829 | 0.947 | 29.725 | 9.956 | 9.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 340 | THR | 0 | -0.078 | -0.057 | 31.780 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 341 | ASP | -1 | -0.827 | -0.868 | 34.684 | -8.501 | -8.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 342 | VAL | 0 | -0.040 | -0.021 | 36.199 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 343 | SER | 0 | -0.002 | 0.011 | 38.401 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 344 | TRP | 0 | 0.009 | -0.020 | 28.480 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 345 | ASN | 0 | 0.035 | 0.001 | 34.303 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 346 | ASN | 0 | -0.061 | -0.030 | 36.266 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 347 | GLN | 0 | 0.041 | 0.024 | 31.756 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 348 | LEU | 0 | -0.006 | 0.003 | 29.961 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 349 | ARG | 1 | 0.815 | 0.869 | 31.822 | 8.143 | 8.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 350 | GLY | 0 | -0.002 | -0.011 | 32.841 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 351 | MET | 0 | -0.034 | 0.001 | 27.665 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 352 | GLN | 0 | -0.024 | -0.009 | 28.887 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 353 | HIS | 0 | -0.081 | -0.043 | 31.038 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 354 | LEU | 0 | 0.009 | 0.002 | 27.440 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 355 | LYS | 1 | 0.851 | 0.942 | 26.594 | 10.597 | 10.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 356 | SER | 0 | -0.012 | -0.020 | 25.784 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 357 | ARG | 1 | 0.722 | 0.827 | 27.285 | 10.324 | 10.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 358 | THR | 0 | 0.012 | -0.021 | 23.879 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 359 | ASP | -1 | -0.780 | -0.852 | 25.592 | -11.073 | -11.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 360 | HIS | 0 | -0.030 | -0.023 | 26.820 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 361 | GLY | 0 | 0.035 | 0.037 | 22.650 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 362 | GLN | 0 | -0.045 | -0.028 | 18.874 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 363 | VAL | 0 | 0.015 | 0.021 | 20.848 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 364 | GLN | 0 | -0.071 | -0.043 | 21.064 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 365 | PHE | 0 | -0.006 | 0.001 | 14.823 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 366 | GLY | 0 | -0.020 | -0.003 | 15.292 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 367 | LEU | -1 | -0.805 | -0.863 | 9.958 | -30.842 | -30.842 | 0.000 | 0.000 | 0.000 | 0.000 |