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: 3JKML
Calculation Name: 2HK2-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2HK2
Chain ID: B
UniProt ID: Q9FD84
Base Structure: X-ray
Registration Date: 2023-09-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptHSide |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 331 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5249886.65803 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5117971.860419 |
| FMO2-HF: Total energy | -131914.797611 |
| FMO2-MP2: Total energy | -132297.596102 |
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(B:1000:HIS)
Summations of interaction energy for
fragment #1(B:1000:HIS)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -18.766 | -14.401 | 10.16 | -5.001 | -9.523 | 0.014 |
Interaction energy analysis for fragmet #1(B:1000:HIS)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | B | 1002 | LEU | 0 | -0.027 | -0.033 | 2.103 | -13.405 | -12.295 | 7.862 | -3.199 | -5.772 | 0.025 |
| 4 | B | 1003 | GLU | -1 | -0.951 | -0.956 | 2.189 | -5.749 | -3.212 | 2.285 | -1.608 | -3.214 | -0.011 |
| 5 | B | 1 | MET | 0 | -0.062 | -0.026 | 3.351 | -0.178 | 0.540 | 0.013 | -0.194 | -0.537 | 0.000 |
| 6 | B | 2 | ILE | 0 | -0.028 | -0.027 | 5.931 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 3 | LYS | 1 | 0.948 | 1.002 | 8.868 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 4 | SER | 0 | -0.026 | -0.022 | 11.441 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 5 | GLY | 0 | 0.057 | 0.033 | 13.663 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 6 | LYS | 1 | 0.883 | 0.932 | 16.670 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 7 | ALA | 0 | 0.009 | 0.029 | 18.877 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 8 | ARG | 1 | 0.812 | 0.878 | 22.686 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 9 | ALA | 0 | 0.005 | 0.019 | 25.767 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 10 | HIS | 1 | 0.916 | 0.955 | 29.044 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 11 | THR | 0 | -0.029 | -0.003 | 32.299 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 12 | ASN | 0 | 0.021 | 0.009 | 34.927 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 13 | ILE | 0 | -0.026 | -0.022 | 38.121 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 14 | ALA | 0 | -0.032 | -0.023 | 41.533 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 15 | LEU | 0 | 0.035 | 0.016 | 43.965 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 16 | ILE | 0 | 0.033 | 0.038 | 47.138 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 17 | LYS | 1 | 0.839 | 0.894 | 45.946 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 18 | TYR | 0 | -0.003 | 0.000 | 40.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 19 | TRP | 0 | 0.027 | -0.003 | 45.306 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 20 | GLY | 0 | 0.078 | 0.049 | 46.373 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 21 | LYS | 1 | 0.756 | 0.874 | 40.950 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 22 | LYS | 1 | 0.977 | 0.989 | 45.077 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 23 | ASP | -1 | -0.879 | -0.944 | 40.884 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 24 | GLU | -1 | -0.744 | -0.866 | 41.623 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 25 | ALA | 0 | -0.024 | -0.003 | 37.489 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 26 | LEU | 0 | 0.010 | 0.000 | 36.086 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 27 | ILE | 0 | -0.081 | -0.025 | 35.714 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 28 | ILE | 0 | 0.059 | 0.039 | 39.137 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 29 | PRO | 0 | -0.041 | 0.003 | 41.709 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 30 | MET | 0 | -0.030 | -0.030 | 44.482 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 31 | ASN | 0 | -0.047 | -0.030 | 47.332 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 32 | ASN | 0 | 0.032 | 0.005 | 45.802 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 33 | SER | 0 | -0.008 | 0.012 | 43.434 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 34 | ILE | 0 | 0.080 | 0.048 | 44.321 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 35 | SER | 0 | -0.046 | -0.023 | 40.409 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 36 | VAL | 0 | 0.043 | 0.039 | 41.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 37 | THR | 0 | -0.024 | -0.032 | 35.230 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 38 | LEU | 0 | -0.035 | -0.008 | 37.309 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 39 | GLU | -1 | -0.900 | -0.964 | 35.263 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 40 | LYS | 1 | 0.816 | 0.891 | 34.424 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 41 | PHE | 0 | -0.029 | -0.018 | 33.753 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 42 | TYR | 0 | 0.020 | 0.012 | 27.068 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 43 | THR | 0 | -0.033 | -0.005 | 25.650 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 44 | GLU | -1 | -0.764 | -0.854 | 22.597 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 45 | THR | 0 | -0.041 | -0.029 | 20.905 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 46 | LYS | 1 | 0.886 | 0.939 | 12.383 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 47 | VAL | 0 | -0.015 | -0.006 | 16.836 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 48 | THR | 0 | -0.005 | -0.012 | 10.318 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 49 | PHE | 0 | -0.002 | -0.010 | 13.509 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 50 | ASN | 0 | 0.054 | 0.005 | 8.865 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 51 | ASP | -1 | -0.857 | -0.914 | 7.387 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 52 | GLN | 0 | -0.061 | -0.033 | 7.361 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 53 | LEU | 0 | -0.096 | -0.025 | 10.705 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 54 | THR | 0 | 0.004 | -0.009 | 13.986 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 55 | GLN | 0 | -0.017 | -0.008 | 17.328 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 56 | ASP | -1 | -0.704 | -0.811 | 18.109 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 57 | GLN | 0 | -0.075 | -0.031 | 15.578 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 58 | PHE | 0 | 0.018 | 0.003 | 19.303 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 59 | TRP | 0 | 0.041 | 0.024 | 16.743 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 60 | LEU | 0 | -0.035 | -0.021 | 21.552 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 61 | ASN | 0 | -0.010 | -0.004 | 24.325 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 62 | GLY | 0 | 0.025 | 0.022 | 21.586 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 63 | GLU | -1 | -0.927 | -0.957 | 22.671 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 64 | LYS | 1 | 0.827 | 0.920 | 19.236 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 65 | VAL | 0 | -0.012 | -0.006 | 23.200 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 66 | SER | 0 | 0.030 | 0.004 | 24.884 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 67 | GLY | 0 | -0.010 | -0.002 | 27.469 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 68 | LYS | 1 | 0.941 | 0.941 | 29.744 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 69 | GLU | -1 | -0.793 | -0.885 | 29.212 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 70 | LEU | 0 | 0.038 | 0.037 | 23.058 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 71 | GLU | -1 | -0.875 | -0.929 | 26.526 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 72 | LYS | 1 | 0.780 | 0.862 | 28.935 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 73 | ILE | 0 | 0.037 | 0.026 | 23.969 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 74 | SER | 0 | -0.024 | -0.012 | 23.248 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 75 | LYS | 1 | 0.863 | 0.917 | 25.032 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 76 | TYR | 0 | -0.018 | -0.029 | 25.779 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 77 | MET | 0 | 0.006 | 0.000 | 20.062 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 78 | ASP | -1 | -0.817 | -0.887 | 22.759 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 79 | ILE | 0 | -0.065 | -0.023 | 24.308 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 80 | VAL | 0 | -0.017 | -0.014 | 21.544 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 81 | ARG | 1 | 0.761 | 0.855 | 18.671 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 82 | ASN | 0 | -0.077 | -0.045 | 21.398 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 83 | ARG | 1 | 0.846 | 0.911 | 24.220 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 84 | ALA | 0 | -0.013 | -0.007 | 19.907 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 85 | GLY | 0 | -0.011 | 0.017 | 20.513 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 86 | ILE | 0 | -0.058 | -0.031 | 13.603 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 87 | ASP | -1 | -0.886 | -0.958 | 15.472 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 88 | TRP | 0 | -0.040 | -0.017 | 9.041 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 89 | TYR | 0 | 0.019 | 0.007 | 14.930 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 90 | ALA | 0 | -0.004 | -0.013 | 14.820 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 91 | GLU | -1 | -0.864 | -0.919 | 13.431 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 92 | ILE | 0 | -0.033 | -0.038 | 16.053 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 93 | GLU | -1 | -0.839 | -0.926 | 15.336 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 94 | SER | 0 | -0.033 | -0.023 | 18.875 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 95 | ASP | -1 | -0.842 | -0.915 | 22.049 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 96 | ASN | 0 | -0.036 | -0.027 | 24.660 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 97 | PHE | 0 | 0.018 | 0.011 | 25.494 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 98 | VAL | 0 | 0.035 | 0.005 | 30.605 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 99 | PRO | 0 | 0.005 | 0.018 | 33.093 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 100 | THR | 0 | -0.006 | -0.039 | 33.025 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 101 | ALA | 0 | -0.006 | 0.005 | 35.927 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 102 | ALA | 0 | -0.002 | 0.010 | 37.620 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 103 | GLY | 0 | 0.000 | 0.002 | 39.330 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 104 | LEU | 0 | -0.029 | -0.005 | 37.718 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 105 | ALA | 0 | -0.035 | -0.015 | 36.610 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 106 | SER | 0 | 0.094 | 0.040 | 31.312 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 107 | SER | 0 | -0.048 | -0.006 | 31.900 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 108 | ALA | 0 | -0.001 | -0.014 | 32.086 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 109 | SER | 0 | 0.089 | 0.030 | 30.100 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 110 | ALA | 0 | -0.008 | -0.015 | 27.762 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 111 | TYR | 0 | 0.016 | -0.008 | 26.983 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 112 | ALA | 0 | 0.021 | 0.027 | 28.007 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 113 | ALA | 0 | 0.010 | 0.012 | 24.899 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 114 | LEU | 0 | -0.001 | -0.008 | 21.869 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 115 | ALA | 0 | 0.026 | 0.020 | 23.175 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 116 | ALA | 0 | 0.012 | -0.002 | 24.336 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 117 | ALA | 0 | -0.016 | -0.004 | 19.651 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 118 | CYS | 0 | -0.031 | -0.020 | 19.438 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 119 | ASN | 0 | 0.041 | 0.024 | 20.083 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 120 | GLN | 0 | -0.018 | 0.003 | 18.032 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 121 | ALA | 0 | -0.032 | -0.019 | 15.848 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 122 | LEU | 0 | -0.081 | -0.042 | 15.381 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 123 | ASP | -1 | -0.890 | -0.920 | 17.399 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 124 | MET | 0 | -0.058 | -0.027 | 19.230 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 125 | GLN | 0 | -0.088 | -0.039 | 21.127 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 126 | LEU | 0 | -0.063 | -0.025 | 24.425 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 127 | SER | 0 | 0.016 | -0.007 | 27.384 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 128 | ASP | -1 | -0.806 | -0.907 | 30.524 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 129 | LYS | 1 | 0.846 | 0.910 | 32.551 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 130 | ASP | -1 | -0.831 | -0.903 | 30.266 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 131 | LEU | 0 | 0.036 | 0.024 | 26.790 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 132 | SER | 0 | -0.025 | -0.032 | 30.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 133 | ARG | 1 | 0.743 | 0.859 | 32.597 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 134 | LEU | 0 | 0.013 | 0.005 | 25.478 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 135 | ALA | 0 | 0.026 | 0.036 | 30.136 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 136 | ARG | 1 | 0.750 | 0.870 | 31.054 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 137 | ILE | 0 | -0.059 | -0.015 | 30.802 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 138 | GLY | 0 | 0.002 | 0.001 | 31.142 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 139 | SER | 0 | -0.084 | -0.052 | 32.123 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 140 | GLY | 0 | 0.069 | 0.033 | 34.650 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 141 | SER | 0 | -0.029 | -0.022 | 36.854 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 142 | ALA | 0 | 0.015 | 0.018 | 32.016 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 143 | SER | 0 | -0.015 | 0.002 | 33.477 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 144 | ARG | 1 | 0.898 | 0.925 | 35.261 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 145 | SER | 0 | -0.028 | -0.016 | 32.557 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 146 | ILE | 0 | -0.043 | 0.001 | 30.728 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 147 | TYR | 0 | -0.019 | -0.024 | 32.702 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 148 | GLY | 0 | 0.049 | 0.044 | 35.605 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 149 | GLY | 0 | 0.010 | -0.013 | 36.917 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 150 | PHE | 0 | 0.009 | 0.004 | 40.660 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 151 | ALA | 0 | 0.011 | 0.024 | 39.399 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 152 | GLU | -1 | -0.739 | -0.861 | 41.406 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 153 | TRP | 0 | -0.101 | -0.040 | 40.044 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 154 | GLU | -1 | -0.902 | -0.955 | 41.932 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 155 | LYS | 1 | 0.924 | 0.950 | 42.228 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 156 | GLY | 0 | 0.047 | 0.035 | 42.874 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 157 | TYR | 0 | -0.056 | -0.046 | 43.004 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 158 | SER | 0 | 0.006 | -0.001 | 40.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 159 | ASP | -1 | -0.713 | -0.851 | 33.702 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 160 | GLU | -1 | -0.844 | -0.913 | 34.914 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 161 | THR | 0 | 0.036 | -0.005 | 37.083 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 162 | SER | 0 | -0.038 | -0.003 | 38.892 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 163 | TYR | 0 | 0.035 | 0.011 | 36.671 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 164 | ALA | 0 | -0.011 | -0.001 | 37.324 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 165 | VAL | 0 | 0.012 | 0.018 | 37.866 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 166 | PRO | 0 | 0.017 | 0.018 | 38.682 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 167 | LEU | 0 | -0.047 | -0.041 | 40.748 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 168 | GLU | -1 | -0.893 | -0.949 | 43.893 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 169 | SER | 0 | -0.004 | -0.035 | 45.133 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 170 | ASN | 0 | -0.008 | 0.003 | 46.828 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 171 | HIS | 0 | 0.042 | 0.013 | 42.520 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 172 | PHE | 0 | -0.039 | -0.011 | 45.983 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 173 | GLU | -1 | -0.814 | -0.906 | 42.353 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 174 | ASP | -1 | -0.885 | -0.939 | 42.946 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 175 | ASP | -1 | -0.907 | -0.952 | 45.254 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 176 | LEU | 0 | -0.060 | -0.006 | 46.532 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 177 | ALA | 0 | -0.014 | -0.016 | 44.732 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 178 | MET | 0 | -0.025 | -0.011 | 42.773 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 179 | ILE | 0 | -0.016 | 0.000 | 44.438 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 180 | PHE | 0 | -0.020 | -0.030 | 40.750 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 181 | VAL | 0 | 0.043 | 0.018 | 45.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 182 | VAL | 0 | -0.060 | -0.043 | 42.550 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 183 | ILE | 0 | -0.004 | -0.006 | 45.524 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 184 | ASN | 0 | -0.021 | -0.006 | 46.446 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 185 | GLN | 0 | 0.000 | 0.000 | 47.082 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 186 | HIS | 0 | 0.029 | 0.012 | 48.021 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 187 | SER | 0 | -0.027 | -0.007 | 49.111 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 188 | LYS | 1 | 0.975 | 0.985 | 41.695 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 189 | LYS | 1 | 0.991 | 0.998 | 40.875 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 190 | VAL | 0 | 0.057 | 0.032 | 45.309 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 191 | PRO | 0 | -0.014 | -0.016 | 41.304 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 192 | SER | 0 | 0.060 | 0.029 | 40.308 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 193 | ARG | 1 | 0.900 | 0.969 | 36.521 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 194 | TYR | 0 | 0.044 | 0.009 | 42.152 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 195 | GLY | 0 | 0.029 | 0.007 | 44.918 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 196 | MET | 0 | -0.004 | 0.011 | 43.055 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 197 | SER | 0 | -0.046 | -0.030 | 45.691 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 198 | LEU | 0 | -0.033 | -0.005 | 47.709 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 199 | THR | 0 | 0.004 | -0.023 | 50.425 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 200 | ARG | 1 | 0.907 | 0.968 | 48.453 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 201 | ASN | 0 | -0.110 | -0.066 | 48.360 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 202 | THR | 0 | -0.013 | 0.006 | 52.590 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 203 | SER | 0 | -0.099 | -0.043 | 55.033 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 204 | ARG | 1 | 0.896 | 0.933 | 56.812 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 205 | PHE | 0 | -0.010 | 0.000 | 58.648 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 206 | TYR | 0 | 0.024 | -0.020 | 50.284 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 207 | GLN | 0 | -0.070 | -0.049 | 56.431 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 208 | TYR | 0 | 0.056 | 0.031 | 58.919 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 209 | TRP | 0 | -0.051 | -0.032 | 49.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 210 | LEU | 0 | -0.061 | -0.035 | 52.818 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 211 | ASP | -1 | -0.848 | -0.917 | 55.990 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 212 | HIS | 0 | -0.044 | -0.025 | 57.895 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 213 | ILE | 0 | -0.022 | 0.008 | 50.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 214 | ASP | -1 | -0.918 | -0.973 | 53.471 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 215 | GLU | -1 | -0.874 | -0.933 | 55.112 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 216 | ASP | -1 | -0.748 | -0.828 | 53.788 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 217 | LEU | 0 | -0.087 | -0.052 | 48.869 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 218 | ALA | 0 | -0.018 | -0.008 | 52.413 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 219 | GLU | -1 | -0.748 | -0.844 | 54.812 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 220 | ALA | 0 | -0.006 | -0.006 | 50.928 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 221 | LYS | 1 | 0.830 | 0.893 | 48.300 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 222 | ALA | 0 | 0.000 | 0.009 | 51.683 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 223 | ALA | 0 | 0.013 | 0.016 | 54.135 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 224 | ILE | 0 | -0.040 | -0.024 | 47.796 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 225 | GLN | 0 | -0.120 | -0.069 | 49.371 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 226 | ASP | -1 | -0.949 | -0.968 | 52.700 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 227 | LYS | 1 | 0.804 | 0.937 | 49.248 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 228 | ASP | -1 | -0.861 | -0.923 | 53.686 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 229 | PHE | 0 | -0.046 | -0.056 | 50.754 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 230 | LYS | 1 | 0.873 | 0.930 | 54.849 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 231 | ARG | 1 | 0.871 | 0.917 | 57.499 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 232 | LEU | 0 | -0.014 | -0.005 | 49.582 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 233 | GLY | 0 | -0.008 | -0.026 | 53.266 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 234 | GLU | -1 | -0.837 | -0.921 | 54.302 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 235 | VAL | 0 | 0.002 | 0.016 | 54.240 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 236 | ILE | 0 | -0.073 | -0.034 | 50.121 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 237 | GLU | -1 | -0.747 | -0.831 | 52.413 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 238 | GLU | -1 | -0.890 | -0.931 | 54.470 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 239 | ASN | 0 | 0.028 | 0.002 | 50.911 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 240 | GLY | 0 | -0.007 | -0.014 | 51.253 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 241 | LEU | 0 | -0.014 | -0.010 | 52.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 242 | ARG | 1 | 0.832 | 0.884 | 55.250 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 243 | MET | 0 | -0.042 | -0.012 | 48.717 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 244 | HIS | 0 | -0.022 | -0.021 | 49.100 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 245 | ALA | 0 | -0.008 | 0.019 | 53.586 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 246 | THR | 0 | -0.036 | -0.037 | 53.421 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 247 | ASN | 0 | 0.032 | 0.038 | 50.665 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 248 | LEU | 0 | 0.054 | 0.032 | 54.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 249 | GLY | 0 | 0.019 | 0.010 | 57.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 250 | SER | 0 | -0.030 | -0.011 | 53.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 251 | THR | 0 | -0.018 | 0.001 | 55.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 252 | PRO | 0 | -0.007 | -0.014 | 54.465 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 253 | PRO | 0 | 0.020 | -0.001 | 55.345 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 254 | PHE | 0 | -0.059 | -0.025 | 49.617 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 255 | THR | 0 | 0.029 | 0.013 | 53.290 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 256 | TYR | 0 | -0.082 | -0.038 | 45.786 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 257 | LEU | 0 | -0.011 | 0.012 | 50.001 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 258 | VAL | 0 | -0.018 | -0.019 | 51.466 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 259 | GLN | 0 | -0.043 | -0.040 | 53.936 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 260 | GLU | -1 | -0.769 | -0.885 | 51.594 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 261 | SER | 0 | -0.025 | -0.036 | 51.033 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 262 | TYR | 0 | -0.003 | -0.022 | 53.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 263 | ASP | -1 | -0.802 | -0.883 | 56.231 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 264 | VAL | 0 | -0.017 | -0.003 | 51.459 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 265 | MET | 0 | -0.077 | -0.040 | 53.739 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 266 | ALA | 0 | 0.001 | 0.011 | 56.471 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 267 | LEU | 0 | 0.041 | 0.023 | 55.884 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 268 | VAL | 0 | -0.002 | 0.001 | 53.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 269 | HIS | 0 | -0.034 | -0.017 | 56.984 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 270 | GLU | -1 | -0.878 | -0.940 | 60.488 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 271 | CYS | 0 | -0.069 | -0.039 | 57.483 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 272 | ARG | 1 | 0.780 | 0.860 | 56.433 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 273 | GLU | -1 | -0.880 | -0.923 | 60.777 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 274 | ALA | 0 | -0.124 | -0.055 | 61.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 275 | GLY | 0 | -0.012 | -0.004 | 62.704 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 276 | TYR | 0 | -0.064 | -0.043 | 57.188 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 277 | PRO | 0 | -0.006 | -0.003 | 56.679 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 278 | CYS | 0 | -0.041 | -0.013 | 53.320 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 279 | TYR | 0 | -0.022 | 0.000 | 52.815 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 280 | PHE | 0 | 0.029 | 0.012 | 51.283 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 281 | THR | 0 | 0.041 | 0.013 | 47.114 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 282 | MET | 0 | 0.035 | 0.026 | 47.837 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 283 | ASP | -1 | -0.793 | -0.881 | 43.779 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 284 | ALA | 0 | -0.013 | -0.001 | 43.224 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 285 | GLY | 0 | -0.088 | -0.094 | 44.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 286 | PRO | 0 | 0.040 | 0.046 | 45.828 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 287 | ASN | 0 | 0.022 | 0.029 | 42.962 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 288 | VAL | 0 | 0.012 | 0.019 | 46.877 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 289 | LYS | 1 | 0.800 | 0.893 | 43.061 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 290 | ILE | 0 | 0.038 | 0.005 | 47.187 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 291 | LEU | 0 | 0.000 | 0.021 | 46.989 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 292 | VAL | 0 | 0.008 | -0.004 | 48.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 293 | GLU | -1 | -0.722 | -0.866 | 49.518 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 294 | LYS | 1 | 0.880 | 0.923 | 43.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 295 | LYS | 1 | 0.808 | 0.913 | 49.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 296 | ASN | 0 | 0.025 | 0.015 | 52.586 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 297 | LYS | 1 | 0.861 | 0.926 | 44.211 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 298 | GLN | 0 | -0.042 | -0.044 | 49.774 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 299 | GLN | 0 | 0.054 | 0.033 | 51.755 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 300 | ILE | 0 | 0.003 | -0.002 | 52.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 301 | ILE | 0 | -0.002 | -0.010 | 47.553 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 302 | ASP | -1 | -0.860 | -0.923 | 51.713 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 303 | LYS | 1 | 0.859 | 0.924 | 54.778 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 304 | LEU | 0 | -0.015 | -0.003 | 50.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 305 | LEU | 0 | 0.035 | 0.018 | 50.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 306 | THR | 0 | -0.156 | -0.072 | 54.014 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 307 | GLN | 0 | -0.042 | -0.020 | 56.060 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 308 | PHE | 0 | -0.024 | -0.010 | 51.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 309 | ASP | -1 | -0.816 | -0.901 | 49.207 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 310 | ASN | 0 | -0.031 | -0.042 | 46.924 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 311 | ASN | 0 | -0.082 | -0.049 | 44.529 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 312 | GLN | 0 | -0.011 | -0.006 | 44.324 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 313 | ILE | 0 | -0.022 | 0.008 | 46.239 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 314 | ILE | 0 | -0.020 | -0.002 | 39.835 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 315 | ASP | -1 | -0.792 | -0.878 | 42.640 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 316 | SER | 0 | -0.038 | -0.020 | 39.166 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 317 | ASP | -1 | -0.791 | -0.884 | 40.409 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 318 | ILE | 0 | 0.005 | 0.007 | 40.036 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 319 | ILE | 0 | 0.005 | 0.011 | 33.374 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 320 | ALA | 0 | 0.079 | 0.030 | 37.715 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 321 | THR | 0 | -0.007 | 0.001 | 33.446 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 322 | GLY | 0 | -0.019 | -0.018 | 33.061 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 323 | ILE | 0 | -0.079 | -0.033 | 27.142 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 324 | GLU | -1 | -0.800 | -0.871 | 26.501 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 325 | ILE | 0 | 0.003 | -0.006 | 19.482 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 326 | ILE | 0 | -0.068 | -0.038 | 19.204 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 327 | GLU | -1 | -0.932 | -0.965 | 17.198 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |