FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2026-04-18
All entries: 88827
Number of unique PDB entries: 32070
FMODB ID: 2LLLR
Calculation Name: 3V5N-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3V5N
Chain ID: A
UniProt ID: Q92LX1
Base Structure: X-ray
Registration Date: 2023-09-27
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 | 362 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5687467.005128 |
|---|---|
| FMO2-HF: Nuclear repulsion | 5548129.955583 |
| FMO2-HF: Total energy | -139337.049545 |
| FMO2-MP2: Total energy | -139741.291505 |
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:12:GLN)
Summations of interaction energy for
fragment #1(A:12:GLN)
| 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. |
| -24.462 | -19.008 | 8.942 | -5.674 | -8.721 | 0.029 |
Interaction energy analysis for fragmet #1(A:12:GLN)
| 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 | 14 | ARG | 1 | 0.878 | 0.917 | 3.538 | 0.507 | 3.520 | 0.000 | -1.517 | -1.496 | 0.007 |
| 4 | A | 15 | ILE | 0 | -0.011 | 0.003 | 5.201 | 1.161 | 1.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 16 | ARG | 1 | 0.884 | 0.962 | 6.980 | -2.391 | -2.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 17 | LEU | 0 | 0.004 | 0.000 | 10.364 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 18 | GLY | 0 | 0.012 | -0.005 | 12.852 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 19 | MET | 0 | -0.037 | -0.012 | 16.575 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 20 | VAL | 0 | 0.017 | 0.003 | 19.552 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 21 | GLY | 0 | 0.009 | 0.010 | 23.013 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 22 | GLY | 0 | 0.059 | 0.008 | 24.303 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 23 | GLY | 0 | 0.059 | 0.028 | 25.291 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 24 | SER | 0 | -0.022 | -0.031 | 27.173 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 25 | GLY | 0 | -0.004 | 0.022 | 28.987 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 26 | ALA | 0 | -0.030 | -0.027 | 28.041 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 27 | PHE | 0 | 0.077 | 0.046 | 27.204 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 28 | ILE | 0 | 0.018 | 0.020 | 24.531 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 29 | GLY | 0 | 0.050 | 0.002 | 23.141 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 30 | ALA | 0 | -0.030 | -0.011 | 21.909 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 31 | VAL | 0 | 0.006 | 0.014 | 21.652 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 32 | HIS | 0 | 0.035 | 0.038 | 18.793 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 33 | ARG | 1 | 0.939 | 0.970 | 17.305 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 34 | ILE | 0 | -0.036 | -0.014 | 16.835 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 35 | ALA | 0 | -0.021 | -0.012 | 16.370 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 36 | ALA | 0 | -0.011 | -0.002 | 12.825 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 37 | ARG | 1 | 0.920 | 0.941 | 11.877 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 38 | LEU | 0 | -0.039 | 0.018 | 12.880 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 39 | ASP | -1 | -0.758 | -0.852 | 9.892 | -0.876 | -0.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 40 | ASP | -1 | -0.848 | -0.894 | 8.829 | -1.600 | -1.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 41 | HIS | 0 | 0.049 | 0.045 | 5.841 | -0.688 | -0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 42 | TYR | 0 | -0.059 | -0.061 | 6.645 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 43 | GLU | -1 | -0.903 | -0.953 | 9.082 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 44 | LEU | 0 | -0.035 | -0.006 | 11.298 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 45 | VAL | 0 | 0.011 | 0.000 | 13.283 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 46 | ALA | 0 | 0.011 | 0.000 | 15.990 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 47 | GLY | 0 | -0.013 | -0.017 | 18.776 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 48 | ALA | 0 | 0.018 | 0.035 | 21.500 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 49 | LEU | 0 | -0.031 | -0.023 | 22.535 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 50 | SER | 0 | -0.010 | -0.015 | 26.040 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 51 | SER | 0 | 0.017 | 0.017 | 29.645 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 52 | THR | 0 | 0.033 | 0.017 | 31.866 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 53 | PRO | 0 | 0.065 | 0.016 | 32.060 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 54 | GLU | -1 | -0.899 | -0.927 | 32.191 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 55 | LYS | 1 | 0.855 | 0.902 | 30.443 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 56 | ALA | 0 | -0.039 | 0.004 | 28.154 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 57 | GLU | -1 | -0.784 | -0.883 | 28.130 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 58 | ALA | 0 | -0.026 | -0.005 | 28.921 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 59 | SER | 0 | 0.022 | 0.001 | 26.823 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 60 | GLY | 0 | -0.008 | -0.003 | 24.364 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 61 | ARG | 1 | 0.812 | 0.878 | 24.912 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 62 | GLU | -1 | -0.883 | -0.945 | 26.785 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 63 | LEU | 0 | -0.081 | -0.040 | 21.162 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 64 | GLY | 0 | 0.001 | 0.020 | 21.581 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 65 | LEU | 0 | -0.066 | -0.025 | 18.858 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 66 | ASP | -1 | -0.848 | -0.937 | 20.689 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 67 | PRO | 0 | 0.091 | 0.040 | 22.435 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 68 | SER | 0 | -0.035 | -0.007 | 22.947 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 69 | ARG | 1 | 0.717 | 0.825 | 15.535 | -0.673 | -0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 70 | VAL | 0 | -0.002 | 0.011 | 21.771 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 71 | TYR | 0 | -0.026 | -0.040 | 21.357 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 72 | SER | 0 | 0.058 | 0.010 | 26.290 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 73 | ASP | -1 | -0.851 | -0.926 | 27.880 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 74 | PHE | 0 | 0.009 | 0.000 | 24.981 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 75 | LYS | 1 | 0.947 | 0.971 | 24.850 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 76 | GLU | -1 | -0.948 | -0.970 | 26.350 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 77 | MET | 0 | -0.058 | -0.013 | 19.528 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 78 | ALA | 0 | -0.008 | -0.006 | 21.270 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 79 | ILE | 0 | -0.064 | -0.029 | 21.549 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 80 | ARG | 1 | 0.907 | 0.945 | 22.671 | -0.372 | -0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 81 | GLU | -1 | -0.712 | -0.815 | 17.677 | 0.729 | 0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 82 | ALA | 0 | 0.021 | 0.022 | 17.730 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 83 | LYS | 1 | 0.890 | 0.959 | 18.435 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 84 | LEU | 0 | -0.021 | -0.010 | 17.991 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 85 | LYS | 1 | 0.993 | 1.001 | 15.729 | -1.030 | -1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 86 | ASN | 0 | -0.024 | -0.040 | 13.887 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 87 | GLY | 0 | 0.025 | 0.038 | 14.642 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 88 | ILE | 0 | -0.056 | -0.026 | 13.328 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 89 | GLU | -1 | -0.818 | -0.889 | 6.941 | 5.168 | 5.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 90 | ALA | 0 | 0.011 | -0.006 | 11.492 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 91 | VAL | 0 | -0.009 | 0.015 | 13.206 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 92 | ALA | 0 | 0.036 | 0.026 | 16.432 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 93 | ILE | 0 | -0.060 | -0.041 | 18.072 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 94 | VAL | 0 | 0.021 | -0.012 | 21.622 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 95 | THR | 0 | -0.037 | -0.007 | 24.006 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 96 | PRO | 0 | 0.068 | 0.026 | 27.377 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 97 | ASN | 0 | 0.064 | 0.016 | 29.334 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 98 | HIS | 0 | 0.026 | 0.014 | 30.375 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 99 | VAL | 0 | -0.025 | -0.020 | 28.656 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 100 | HIS | 1 | 0.834 | 0.930 | 26.144 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 101 | TYR | 0 | 0.053 | 0.032 | 26.156 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 102 | ALA | 0 | -0.022 | -0.026 | 27.744 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 103 | ALA | 0 | 0.032 | 0.018 | 24.786 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 104 | ALA | 0 | 0.078 | 0.030 | 22.499 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 105 | LYS | 1 | 0.881 | 0.957 | 22.709 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 106 | GLU | -1 | -0.799 | -0.880 | 24.315 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 107 | PHE | 0 | 0.065 | 0.030 | 19.081 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 108 | LEU | 0 | 0.038 | 0.042 | 19.149 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 109 | LYS | 1 | 0.830 | 0.928 | 20.489 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 110 | ARG | 1 | 0.790 | 0.868 | 20.557 | -0.414 | -0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 111 | GLY | 0 | 0.039 | 0.029 | 16.904 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 112 | ILE | 0 | -0.029 | -0.004 | 14.949 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 113 | HIS | 0 | 0.055 | 0.041 | 10.147 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 114 | VAL | 0 | -0.013 | -0.007 | 14.955 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 115 | ILE | 0 | 0.001 | 0.010 | 12.664 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 116 | CYS | 0 | -0.026 | -0.021 | 17.297 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 117 | ASP | -1 | -0.691 | -0.839 | 21.061 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 118 | LYS | 1 | 0.821 | 0.947 | 23.414 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 119 | PRO | 0 | 0.037 | 0.012 | 26.458 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 120 | LEU | 0 | 0.022 | 0.002 | 25.519 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 121 | THR | 0 | -0.047 | -0.046 | 27.964 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 122 | SER | 0 | 0.055 | 0.037 | 30.753 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 123 | THR | 0 | 0.047 | 0.007 | 34.200 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 124 | LEU | 0 | 0.084 | 0.039 | 34.483 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 125 | ALA | 0 | 0.013 | 0.001 | 35.062 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 126 | ASP | -1 | -0.833 | -0.906 | 32.301 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 127 | ALA | 0 | -0.006 | 0.004 | 30.666 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 128 | LYS | 1 | 0.961 | 0.973 | 30.299 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 129 | LYS | 1 | 0.840 | 0.916 | 31.134 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 130 | LEU | 0 | 0.002 | -0.001 | 24.712 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 131 | LYS | 1 | 0.832 | 0.911 | 25.885 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 132 | LYS | 1 | 0.866 | 0.933 | 26.195 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 133 | ALA | 0 | -0.034 | -0.032 | 25.645 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 134 | ALA | 0 | -0.034 | -0.041 | 22.423 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 135 | ASP | -1 | -0.864 | -0.922 | 21.815 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 136 | GLU | -1 | -0.899 | -0.925 | 22.868 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 137 | SER | 0 | -0.068 | -0.046 | 19.519 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 138 | ASP | -1 | -0.837 | -0.920 | 16.198 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 139 | ALA | 0 | -0.081 | -0.025 | 15.002 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 140 | LEU | 0 | -0.003 | -0.006 | 11.317 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 141 | PHE | 0 | 0.007 | -0.020 | 15.620 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 142 | VAL | 0 | -0.015 | 0.001 | 14.543 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 143 | LEU | 0 | -0.019 | 0.007 | 17.930 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 144 | THR | 0 | 0.005 | -0.023 | 18.404 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 145 | HIS | 0 | 0.030 | 0.012 | 21.006 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 146 | ASN | 0 | 0.019 | -0.001 | 21.204 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 147 | TYR | 0 | 0.067 | 0.034 | 22.280 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 148 | THR | 0 | -0.045 | -0.012 | 22.112 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 149 | GLY | 0 | 0.003 | -0.015 | 19.799 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 150 | TYR | 0 | -0.016 | -0.005 | 19.988 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 151 | PRO | 0 | 0.030 | 0.015 | 20.479 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 152 | MET | 0 | 0.000 | 0.015 | 22.265 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 153 | VAL | 0 | 0.002 | 0.008 | 24.649 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 154 | ARG | 1 | 0.836 | 0.897 | 16.370 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 155 | GLN | 0 | 0.013 | -0.005 | 23.462 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 156 | ALA | 0 | -0.014 | 0.000 | 25.403 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 157 | ARG | 1 | 0.818 | 0.896 | 23.493 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 158 | GLU | -1 | -0.797 | -0.870 | 23.333 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 159 | MET | 0 | 0.012 | 0.015 | 26.162 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 160 | ILE | 0 | -0.069 | -0.032 | 29.556 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 161 | GLU | -1 | -0.863 | -0.914 | 25.641 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 162 | ASN | 0 | -0.066 | -0.028 | 27.297 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 163 | GLY | 0 | 0.004 | 0.011 | 30.802 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 164 | ASP | -1 | -0.837 | -0.931 | 31.869 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 165 | ILE | 0 | -0.041 | -0.026 | 34.632 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 166 | GLY | 0 | -0.048 | -0.031 | 36.797 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 167 | ALA | 0 | 0.044 | 0.037 | 36.930 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 168 | VAL | 0 | 0.036 | 0.011 | 34.953 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 169 | ARG | 1 | 0.911 | 0.952 | 38.333 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 170 | LEU | 0 | -0.034 | -0.022 | 40.277 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 171 | VAL | 0 | 0.025 | 0.021 | 34.949 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 172 | GLN | 0 | 0.029 | 0.008 | 37.919 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 173 | MET | 0 | -0.064 | -0.020 | 34.660 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 174 | GLU | -1 | -0.825 | -0.909 | 36.431 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 175 | TYR | 0 | -0.024 | -0.040 | 31.326 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 176 | PRO | 0 | 0.005 | 0.035 | 36.625 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 177 | GLN | 0 | 0.008 | -0.020 | 34.208 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 178 | ASP | -1 | -0.840 | -0.897 | 39.096 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 179 | TRP | 0 | 0.018 | 0.010 | 36.683 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 180 | LEU | 0 | -0.078 | -0.028 | 40.013 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 181 | THR | 0 | 0.034 | -0.006 | 43.368 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 182 | GLU | -1 | -0.930 | -0.954 | 46.280 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 183 | ASN | 0 | -0.033 | -0.017 | 43.897 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 204 | GLY | 0 | -0.053 | -0.045 | 36.411 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 205 | GLY | 0 | 0.059 | 0.048 | 37.338 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 206 | SER | 0 | -0.019 | -0.024 | 37.591 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 207 | THR | 0 | -0.018 | -0.041 | 36.908 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 208 | GLY | 0 | -0.030 | -0.036 | 35.028 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 209 | ASP | -1 | -0.975 | -0.975 | 32.996 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 210 | ILE | 0 | -0.002 | 0.001 | 32.238 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 211 | GLY | 0 | 0.060 | 0.016 | 33.481 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 212 | THR | 0 | -0.052 | -0.031 | 31.083 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 213 | HIS | 0 | -0.028 | -0.006 | 26.212 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 214 | ALA | 0 | 0.051 | 0.034 | 30.212 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 215 | TYR | 0 | -0.006 | -0.004 | 31.919 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 216 | ASN | 0 | -0.033 | -0.027 | 25.662 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 217 | LEU | 0 | 0.000 | -0.004 | 27.551 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 218 | GLY | 0 | 0.050 | 0.014 | 29.097 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 219 | CYS | 0 | -0.062 | -0.015 | 29.814 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 220 | PHE | 0 | -0.018 | 0.005 | 21.649 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 221 | VAL | 0 | 0.010 | 0.000 | 27.197 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 222 | SER | 0 | -0.020 | -0.031 | 28.863 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 223 | GLY | 0 | 0.043 | 0.028 | 29.458 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 224 | LEU | 0 | -0.062 | -0.023 | 30.416 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 225 | GLU | -1 | -0.824 | -0.895 | 32.433 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 226 | LEU | 0 | -0.039 | -0.022 | 34.357 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 227 | GLU | -1 | -0.871 | -0.901 | 36.795 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 228 | GLU | -1 | -0.828 | -0.920 | 39.713 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 229 | LEU | 0 | -0.043 | -0.028 | 39.277 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 230 | ALA | 0 | 0.013 | 0.001 | 42.855 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 231 | ALA | 0 | -0.043 | -0.036 | 43.427 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 232 | ASP | -1 | -0.896 | -0.942 | 45.404 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 233 | LEU | 0 | -0.049 | -0.041 | 42.404 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 234 | ASP | -1 | -0.766 | -0.868 | 46.304 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 235 | SER | 0 | -0.053 | -0.025 | 46.355 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 236 | PHE | 0 | -0.037 | -0.022 | 47.724 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 237 | VAL | 0 | -0.037 | -0.010 | 47.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 238 | GLY | 0 | 0.037 | 0.014 | 49.376 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 239 | GLY | 0 | -0.035 | -0.020 | 50.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 240 | ARG | 1 | 0.754 | 0.879 | 43.814 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 241 | GLN | 0 | -0.012 | -0.017 | 46.252 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 242 | LEU | 0 | -0.040 | -0.012 | 40.293 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 243 | ASP | -1 | -0.742 | -0.848 | 41.454 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 244 | ASP | -1 | -0.727 | -0.847 | 42.018 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 245 | ASN | 0 | 0.013 | 0.003 | 43.123 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 246 | ALA | 0 | 0.026 | 0.020 | 41.270 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 247 | HIS | 0 | 0.013 | 0.018 | 42.855 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 248 | VAL | 0 | 0.020 | -0.006 | 40.795 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 249 | LEU | 0 | 0.012 | 0.017 | 42.772 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 250 | MET | 0 | -0.023 | 0.001 | 37.086 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 251 | ARG | 1 | 0.829 | 0.908 | 41.863 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 252 | PHE | 0 | 0.028 | 0.001 | 35.245 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 253 | ARG | 1 | 0.857 | 0.901 | 35.845 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 254 | GLU | -1 | -0.961 | -0.982 | 38.781 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 255 | LYS | 1 | 0.874 | 0.941 | 32.530 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 256 | ASP | -1 | -0.846 | -0.927 | 36.349 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 257 | GLY | 0 | 0.030 | 0.031 | 39.405 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 258 | THR | 0 | -0.066 | -0.030 | 41.381 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 259 | ARG | 1 | 0.865 | 0.919 | 41.395 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 260 | ALA | 0 | -0.010 | -0.007 | 39.199 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 261 | LYS | 1 | 0.895 | 0.943 | 41.267 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 262 | GLY | 0 | 0.055 | 0.018 | 40.109 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 263 | MET | 0 | -0.062 | -0.021 | 40.897 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 264 | LEU | 0 | -0.025 | -0.011 | 35.875 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 265 | TRP | 0 | -0.002 | 0.001 | 39.759 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 266 | CYS | 0 | -0.049 | -0.019 | 37.693 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 267 | SER | 0 | 0.029 | 0.003 | 39.500 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 268 | GLN | 0 | 0.026 | 0.002 | 37.025 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 269 | VAL | 0 | -0.035 | 0.001 | 41.278 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 270 | ALA | 0 | 0.034 | 0.011 | 42.975 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 271 | PRO | 0 | 0.015 | -0.018 | 43.474 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 272 | GLY | 0 | -0.034 | -0.003 | 43.550 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 273 | HIS | 0 | -0.051 | -0.021 | 39.418 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 274 | GLU | -1 | -0.892 | -0.934 | 36.050 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 275 | ASN | 0 | -0.012 | -0.038 | 30.567 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 276 | GLY | 0 | 0.009 | 0.018 | 33.689 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 277 | LEU | 0 | -0.038 | 0.002 | 29.633 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 278 | MET | 0 | -0.045 | -0.024 | 33.716 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 279 | VAL | 0 | -0.023 | -0.008 | 31.073 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 280 | ARG | 1 | 0.854 | 0.916 | 34.343 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 281 | VAL | 0 | 0.007 | 0.015 | 33.480 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 282 | TYR | 0 | -0.043 | -0.060 | 36.746 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 283 | GLY | 0 | 0.079 | 0.048 | 39.124 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 284 | THR | 0 | -0.087 | -0.050 | 39.974 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 285 | LYS | 1 | 0.878 | 0.943 | 37.484 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 286 | GLY | 0 | 0.053 | 0.036 | 39.497 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 287 | GLY | 0 | -0.034 | -0.012 | 38.188 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 288 | LEU | 0 | 0.005 | 0.002 | 31.835 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 289 | GLU | -1 | -0.854 | -0.905 | 35.307 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 290 | TRP | 0 | 0.000 | 0.007 | 27.418 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 291 | THR | 0 | 0.082 | 0.030 | 32.720 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 292 | GLN | 0 | 0.020 | 0.011 | 28.906 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 293 | LYS | 1 | 0.876 | 0.908 | 29.974 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 294 | ASP | -1 | -0.867 | -0.907 | 31.763 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 295 | PRO | 0 | -0.002 | 0.018 | 26.699 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 296 | ASN | 0 | -0.030 | -0.031 | 26.140 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 297 | TYR | 0 | 0.024 | 0.010 | 28.285 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 298 | LEU | 0 | 0.004 | 0.007 | 28.858 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 299 | TRP | 0 | -0.014 | -0.006 | 31.825 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 300 | TYR | 0 | 0.037 | 0.005 | 34.086 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 301 | THR | 0 | -0.026 | 0.002 | 36.125 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 302 | PRO | 0 | 0.043 | 0.042 | 38.484 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 303 | PHE | 0 | 0.006 | -0.018 | 40.433 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 304 | GLY | 0 | -0.022 | -0.009 | 43.860 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 305 | GLU | -1 | -0.858 | -0.907 | 41.564 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 306 | PRO | 0 | -0.008 | -0.013 | 42.995 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 307 | LYS | 1 | 0.873 | 0.929 | 39.540 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 308 | ARG | 1 | 0.841 | 0.888 | 36.183 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 309 | LEU | 0 | -0.016 | -0.002 | 34.425 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 310 | LEU | 0 | -0.004 | 0.007 | 30.660 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 311 | THR | 0 | 0.036 | 0.001 | 29.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 312 | ARG | 1 | 0.822 | 0.876 | 21.947 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 313 | ALA | 0 | -0.027 | -0.008 | 23.204 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 314 | GLY | 0 | 0.008 | 0.013 | 24.969 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 315 | ALA | 0 | 0.016 | -0.003 | 27.943 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 316 | GLY | 0 | -0.026 | -0.016 | 30.054 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 317 | ALA | 0 | -0.030 | 0.010 | 24.993 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 318 | SER | 0 | -0.046 | -0.050 | 24.358 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 319 | PRO | 0 | 0.043 | 0.003 | 20.875 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 320 | ALA | 0 | -0.014 | -0.007 | 19.674 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 321 | ALA | 0 | -0.029 | -0.007 | 19.619 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 322 | ALA | 0 | 0.053 | 0.033 | 19.716 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 323 | ARG | 1 | 0.802 | 0.893 | 12.385 | 0.741 | 0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 324 | VAL | 0 | -0.072 | -0.034 | 14.746 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 325 | SER | 0 | -0.046 | -0.034 | 16.723 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 326 | ARG | 1 | 0.766 | 0.853 | 13.970 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 327 | ILE | 0 | -0.029 | -0.007 | 17.659 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 328 | PRO | 0 | 0.054 | 0.036 | 20.958 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 329 | SER | 0 | 0.075 | 0.052 | 24.220 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 330 | GLY | 0 | -0.009 | -0.003 | 27.018 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 331 | HIS | 0 | -0.067 | -0.047 | 24.886 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 332 | PRO | 0 | -0.018 | -0.010 | 24.798 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 333 | GLU | -1 | -0.736 | -0.846 | 19.300 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 334 | GLY | 0 | 0.036 | -0.001 | 22.923 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 335 | TYR | 0 | 0.014 | 0.008 | 22.869 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 336 | LEU | 0 | 0.010 | -0.001 | 20.474 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 337 | GLU | -1 | -0.807 | -0.900 | 18.442 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 338 | GLY | 0 | 0.012 | 0.017 | 18.238 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 339 | PHE | 0 | -0.031 | -0.042 | 18.877 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 340 | ALA | 0 | -0.004 | -0.005 | 14.779 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 341 | ASN | 0 | -0.013 | 0.011 | 14.344 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 342 | ILE | 0 | -0.028 | -0.005 | 14.466 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 343 | TYR | 0 | 0.001 | -0.031 | 12.764 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 344 | SER | 0 | 0.001 | -0.027 | 10.137 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 345 | GLU | -1 | -0.762 | -0.805 | 9.465 | -0.889 | -0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 346 | ALA | 0 | 0.028 | 0.006 | 10.518 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 347 | ALA | 0 | 0.004 | 0.007 | 6.984 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 348 | ARG | 1 | 0.904 | 0.927 | 6.064 | 1.402 | 1.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 349 | ALA | 0 | -0.017 | -0.002 | 7.111 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 350 | ILE | 0 | 0.017 | 0.001 | 7.000 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 351 | TYR | 0 | -0.062 | -0.038 | 2.984 | -3.980 | -0.164 | 1.111 | -1.488 | -3.439 | -0.010 |
| 321 | A | 352 | ALA | 0 | -0.022 | -0.009 | 4.540 | -0.268 | -0.148 | -0.001 | -0.011 | -0.107 | 0.000 |
| 322 | A | 353 | LYS | 1 | 0.803 | 0.901 | 6.572 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 354 | ARG | 1 | 0.748 | 0.858 | 1.872 | -20.670 | -22.165 | 7.832 | -2.658 | -3.679 | 0.032 |
| 324 | A | 355 | ASN | 0 | -0.062 | -0.041 | 6.046 | -0.507 | -0.507 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 356 | GLY | 0 | 0.033 | 0.016 | 7.604 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 357 | GLY | 0 | 0.004 | 0.007 | 8.474 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 358 | LYS | 1 | 0.922 | 0.954 | 9.947 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 359 | ALA | 0 | 0.033 | 0.021 | 9.848 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 360 | ASP | -1 | -0.801 | -0.891 | 9.793 | -0.932 | -0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 361 | PRO | 0 | 0.027 | 0.001 | 11.567 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 362 | SER | 0 | -0.072 | -0.044 | 14.153 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 363 | VAL | 0 | -0.106 | -0.041 | 10.539 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 364 | ILE | 0 | 0.014 | 0.008 | 13.865 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 365 | TYR | 0 | -0.020 | -0.025 | 13.574 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 366 | PRO | 0 | -0.015 | 0.012 | 17.496 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 367 | THR | 0 | 0.044 | -0.003 | 19.695 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 368 | ILE | 0 | 0.045 | 0.019 | 21.506 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 369 | ASP | -1 | -0.796 | -0.907 | 23.997 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 370 | ASP | -1 | -0.799 | -0.845 | 23.360 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 371 | GLY | 0 | 0.009 | 0.000 | 25.497 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 372 | MET | 0 | -0.046 | -0.023 | 27.164 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 373 | ARG | 1 | 0.880 | 0.917 | 26.133 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 374 | GLY | 0 | -0.002 | 0.003 | 29.811 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 375 | MET | 0 | -0.002 | 0.000 | 30.887 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 376 | THR | 0 | -0.061 | -0.024 | 33.354 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 377 | PHE | 0 | 0.037 | 0.007 | 34.323 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 378 | VAL | 0 | 0.052 | 0.020 | 34.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 379 | ASP | -1 | -0.873 | -0.915 | 37.236 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 380 | ALA | 0 | 0.005 | 0.004 | 39.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 381 | CYS | 0 | -0.035 | -0.011 | 39.140 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 382 | VAL | 0 | 0.037 | 0.018 | 41.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 383 | ARG | 1 | 0.848 | 0.899 | 41.219 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 384 | SER | 0 | -0.038 | -0.041 | 44.719 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 385 | SER | 0 | 0.051 | 0.042 | 45.961 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 386 | GLU | -1 | -0.882 | -0.939 | 47.682 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 387 | ARG | 1 | 0.813 | 0.915 | 48.293 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 388 | ASN | 0 | -0.046 | -0.038 | 51.214 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 389 | GLY | 0 | 0.063 | 0.055 | 48.917 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 390 | ALA | 0 | -0.075 | -0.027 | 49.605 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 391 | TRP | 0 | 0.031 | 0.017 | 44.509 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 392 | ILE | 0 | -0.059 | -0.017 | 42.697 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 393 | LYS | 1 | 0.846 | 0.914 | 39.515 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |