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: Z9K1N
Calculation Name: 1BIF-A-Xray549
Preferred Name:
Target Type:
Ligand Name: phosphothiophosphoric acid-adenylate ester | phosphate ion
Ligand 3-letter code: AGS | PO4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1BIF
Chain ID: A
UniProt ID: P25114
Base Structure: X-ray
Registration Date: 2025-10-11
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 432 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7976501.739397 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7799938.50763 |
| FMO2-HF: Total energy | -176563.231767 |
| FMO2-MP2: Total energy | -177073.321169 |
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:37:CYS)
Summations of interaction energy for
fragment #1(A:37:CYS)
| 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. |
| -19.297 | -14.269 | 5.924 | -3.965 | -6.988 | 0.011 |
Interaction energy analysis for fragmet #1(A:37:CYS)
| 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 | 39 | THR | 0 | -0.031 | -0.012 | 3.423 | 2.902 | 4.669 | 0.066 | -0.858 | -0.976 | 0.002 |
| 113 | A | 149 | TYR | 0 | -0.059 | -0.062 | 2.889 | -4.192 | -1.750 | 0.371 | -1.253 | -1.560 | -0.013 |
| 114 | A | 150 | LYS | 1 | 0.868 | 0.922 | 2.342 | -16.865 | -16.095 | 5.488 | -1.836 | -4.422 | 0.022 |
| 115 | A | 151 | THR | 0 | 0.009 | 0.003 | 4.343 | -2.326 | -2.332 | 0.000 | -0.014 | 0.020 | 0.000 |
| 195 | A | 231 | ASP | -1 | -0.851 | -0.927 | 5.152 | 4.060 | 4.115 | -0.001 | -0.004 | -0.050 | 0.000 |
| 4 | A | 40 | LEU | 0 | -0.001 | -0.002 | 5.565 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 41 | ILE | 0 | 0.021 | 0.010 | 8.468 | 0.727 | 0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 42 | VAL | 0 | -0.018 | -0.004 | 11.404 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 43 | MET | 0 | -0.030 | 0.009 | 14.237 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 44 | VAL | 0 | 0.011 | 0.003 | 17.588 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 45 | GLY | 0 | 0.084 | 0.045 | 20.238 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 46 | LEU | 0 | 0.029 | 0.025 | 24.067 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 47 | PRO | 0 | -0.021 | -0.017 | 27.002 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 48 | ALA | 0 | 0.005 | -0.003 | 28.981 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 49 | ARG | 1 | 0.891 | 0.970 | 26.328 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 50 | GLY | 0 | 0.039 | 0.029 | 25.752 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 51 | LYS | 1 | 0.850 | 0.937 | 21.491 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 52 | THR | 0 | -0.001 | -0.031 | 21.653 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 53 | TYR | 0 | -0.080 | -0.028 | 23.201 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 54 | ILE | 0 | 0.027 | 0.017 | 19.018 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 55 | SER | 0 | -0.022 | -0.029 | 18.243 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 56 | LYS | 1 | 0.838 | 0.914 | 18.702 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 57 | LYS | 1 | 0.861 | 0.928 | 20.747 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 58 | LEU | 0 | 0.037 | 0.019 | 13.768 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 59 | THR | 0 | 0.011 | -0.015 | 16.282 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 60 | ARG | 1 | 0.754 | 0.889 | 17.327 | 0.795 | 0.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 61 | TYR | 0 | -0.042 | -0.053 | 15.900 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 62 | LEU | 0 | 0.006 | -0.004 | 11.840 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 63 | ASN | 0 | 0.005 | -0.003 | 15.204 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 64 | PHE | 0 | -0.032 | -0.008 | 16.886 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 65 | ILE | 0 | -0.064 | -0.034 | 14.220 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 66 | GLY | 0 | 0.020 | 0.016 | 15.392 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 67 | VAL | 0 | -0.019 | -0.008 | 9.779 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 68 | PRO | 0 | -0.003 | 0.011 | 10.999 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 69 | THR | 0 | 0.004 | -0.015 | 11.508 | -0.653 | -0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 70 | ARG | 1 | 0.822 | 0.914 | 13.609 | 2.147 | 2.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 71 | GLU | -1 | -0.775 | -0.844 | 14.820 | -0.849 | -0.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 72 | PHE | 0 | 0.005 | -0.011 | 13.826 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 73 | ASN | 0 | -0.021 | -0.019 | 18.276 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 74 | VAL | 0 | 0.040 | 0.018 | 19.826 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 75 | GLY | 0 | -0.034 | -0.016 | 22.394 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 76 | GLN | 0 | 0.000 | 0.002 | 24.753 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 77 | TYR | 0 | 0.012 | -0.014 | 20.025 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 78 | ARG | 1 | 0.823 | 0.885 | 25.037 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 79 | ARG | 1 | 0.824 | 0.900 | 27.659 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 80 | ASP | -1 | -0.813 | -0.892 | 27.204 | -0.468 | -0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 81 | MET | 0 | -0.092 | -0.035 | 25.836 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 82 | VAL | 0 | 0.008 | -0.007 | 29.954 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 83 | LYS | 1 | 0.829 | 0.927 | 31.977 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 84 | THR | 0 | -0.024 | -0.020 | 34.678 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 85 | TYR | 0 | -0.096 | -0.079 | 34.279 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 86 | LYS | 1 | 0.959 | 0.986 | 36.082 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 87 | SER | 0 | -0.006 | -0.037 | 37.961 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 88 | PHE | 0 | 0.053 | 0.011 | 35.840 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 89 | GLU | -1 | -0.776 | -0.859 | 35.714 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 90 | PHE | 0 | -0.062 | -0.023 | 30.005 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 91 | PHE | 0 | -0.062 | -0.063 | 28.595 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 92 | LEU | 0 | 0.036 | 0.036 | 31.921 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 93 | PRO | 0 | -0.038 | -0.016 | 31.623 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 94 | ASP | -1 | -0.867 | -0.937 | 32.610 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 95 | ASN | 0 | -0.030 | -0.018 | 34.331 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 96 | GLU | -1 | -0.855 | -0.926 | 32.887 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 97 | GLU | -1 | -0.814 | -0.904 | 32.052 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 98 | GLY | 0 | 0.027 | 0.021 | 32.020 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 99 | LEU | 0 | -0.028 | -0.018 | 28.138 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 100 | LYS | 1 | 0.771 | 0.875 | 27.496 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 101 | ILE | 0 | 0.042 | 0.020 | 27.455 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 102 | ARG | 1 | 0.915 | 0.964 | 26.349 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 103 | LYS | 1 | 0.924 | 0.970 | 22.143 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 104 | GLN | 0 | 0.008 | 0.003 | 22.769 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 105 | CYS | 0 | -0.037 | -0.027 | 23.544 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 106 | ALA | 0 | -0.002 | 0.000 | 19.922 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 107 | LEU | 0 | -0.007 | -0.008 | 18.632 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 108 | ALA | 0 | -0.013 | 0.005 | 19.032 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 109 | ALA | 0 | 0.029 | 0.017 | 18.463 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 110 | LEU | 0 | -0.016 | -0.009 | 13.527 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 111 | ASN | 0 | -0.024 | -0.003 | 14.483 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 112 | ASP | -1 | -0.757 | -0.859 | 15.490 | -1.072 | -1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 113 | VAL | 0 | -0.041 | -0.012 | 10.920 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 114 | ARG | 1 | 0.831 | 0.895 | 10.828 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 115 | LYS | 1 | 0.849 | 0.935 | 11.221 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 116 | PHE | 0 | -0.023 | 0.000 | 12.006 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 117 | LEU | 0 | -0.041 | -0.018 | 7.011 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 118 | SER | 0 | 0.002 | 0.010 | 7.685 | -1.435 | -1.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 119 | GLU | -1 | -0.896 | -0.926 | 9.120 | -1.216 | -1.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 120 | GLU | -1 | -0.866 | -0.918 | 12.470 | -1.706 | -1.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 121 | GLY | 0 | 0.006 | 0.017 | 9.607 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 122 | GLY | 0 | 0.009 | -0.005 | 9.857 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 123 | HIS | 0 | -0.081 | -0.049 | 7.139 | -1.511 | -1.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 124 | VAL | 0 | 0.012 | -0.001 | 6.866 | -1.310 | -1.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 125 | ALA | 0 | 0.012 | 0.015 | 9.331 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 126 | VAL | 0 | 0.003 | 0.003 | 11.358 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 127 | PHE | 0 | 0.018 | -0.004 | 13.981 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 128 | ASP | -1 | -0.772 | -0.875 | 15.663 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 129 | ALA | 0 | 0.009 | -0.011 | 19.261 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 130 | THR | 0 | -0.039 | -0.023 | 21.017 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 131 | ASN | 0 | 0.005 | -0.019 | 18.196 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 132 | THR | 0 | 0.054 | 0.023 | 20.781 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 133 | THR | 0 | 0.022 | 0.006 | 23.095 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 134 | ARG | 1 | 0.857 | 0.894 | 20.802 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 135 | GLU | -1 | -0.800 | -0.874 | 19.928 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 136 | ARG | 1 | 0.817 | 0.914 | 19.078 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 137 | ARG | 1 | 0.857 | 0.922 | 16.588 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 138 | ALA | 0 | 0.043 | 0.028 | 15.199 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 139 | MET | 0 | -0.059 | -0.024 | 15.296 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 140 | ILE | 0 | -0.026 | -0.019 | 12.522 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 141 | PHE | 0 | 0.021 | 0.014 | 10.161 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 142 | ASN | 0 | 0.025 | 0.016 | 10.358 | 0.436 | 0.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 143 | PHE | 0 | -0.013 | -0.010 | 10.781 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 144 | GLY | 0 | 0.034 | 0.018 | 7.931 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 145 | GLU | -1 | -0.909 | -0.953 | 6.961 | 4.423 | 4.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 146 | GLN | 0 | -0.079 | -0.054 | 8.113 | 0.379 | 0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 147 | ASN | 0 | -0.088 | -0.048 | 8.207 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 148 | GLY | 0 | -0.009 | 0.015 | 5.033 | -1.173 | -1.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 152 | PHE | 0 | -0.031 | -0.009 | 8.051 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 153 | PHE | 0 | -0.007 | -0.010 | 10.469 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 154 | VAL | 0 | 0.031 | 0.004 | 14.265 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 155 | GLU | -1 | -0.736 | -0.818 | 16.801 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 156 | SER | 0 | -0.048 | -0.035 | 20.233 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 157 | ILE | 0 | -0.009 | -0.013 | 23.305 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 158 | CYS | 0 | -0.039 | -0.017 | 26.629 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 159 | VAL | 0 | 0.046 | 0.009 | 30.165 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 160 | ASP | -1 | -0.814 | -0.900 | 33.484 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 161 | PRO | 0 | 0.025 | 0.004 | 35.627 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 162 | GLU | -1 | -0.868 | -0.936 | 38.095 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 163 | VAL | 0 | -0.027 | -0.009 | 32.520 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 164 | ILE | 0 | -0.045 | -0.022 | 31.645 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 165 | ALA | 0 | 0.050 | 0.022 | 34.950 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 166 | ALA | 0 | 0.004 | 0.001 | 36.566 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 167 | ASN | 0 | -0.044 | -0.035 | 31.102 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 168 | ILE | 0 | -0.008 | -0.009 | 34.212 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 169 | VAL | 0 | 0.021 | 0.013 | 36.143 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 170 | GLN | 0 | -0.052 | -0.015 | 33.537 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 171 | VAL | 0 | -0.040 | -0.033 | 30.674 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 172 | LYS | 1 | 0.851 | 0.955 | 28.711 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 173 | LEU | 0 | 0.075 | 0.044 | 34.670 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 174 | GLY | 0 | 0.032 | 0.022 | 37.190 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 175 | SER | 0 | -0.091 | -0.045 | 32.543 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 176 | PRO | 0 | 0.032 | -0.020 | 32.229 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 177 | ASP | -1 | -0.772 | -0.842 | 32.069 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 178 | TYR | 0 | -0.021 | -0.036 | 34.517 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 179 | VAL | 0 | 0.024 | 0.033 | 37.919 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 180 | ASN | 0 | -0.068 | -0.047 | 39.806 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 181 | ARG | 1 | 0.729 | 0.852 | 39.260 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 182 | ASP | -1 | -0.819 | -0.917 | 43.746 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 183 | SER | 0 | -0.003 | -0.021 | 43.470 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 184 | ASP | -1 | -0.893 | -0.911 | 43.315 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 185 | GLU | -1 | -0.785 | -0.868 | 42.715 | -0.101 | -0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 186 | ALA | 0 | -0.005 | 0.006 | 39.894 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 187 | THR | 0 | -0.033 | -0.038 | 39.295 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 188 | GLU | -1 | -0.889 | -0.948 | 39.893 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 189 | ASP | -1 | -0.704 | -0.795 | 37.574 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 190 | PHE | 0 | 0.000 | -0.038 | 31.171 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 191 | MET | 0 | 0.004 | 0.003 | 35.481 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 192 | ARG | 1 | 0.956 | 0.985 | 36.798 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 193 | ARG | 1 | 0.771 | 0.882 | 30.512 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 194 | ILE | 0 | -0.049 | -0.033 | 32.288 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 195 | GLU | -1 | -0.868 | -0.933 | 32.763 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 196 | CYS | 0 | -0.139 | -0.056 | 32.777 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 197 | TYR | 0 | -0.025 | -0.021 | 26.647 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 198 | GLU | -1 | -0.890 | -0.943 | 30.032 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 199 | ASN | 0 | 0.006 | -0.001 | 31.740 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 200 | SER | 0 | -0.088 | -0.042 | 28.575 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 201 | TYR | 0 | -0.092 | -0.085 | 24.456 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 202 | GLU | -1 | -0.817 | -0.893 | 24.474 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 203 | SER | 0 | -0.030 | -0.039 | 23.597 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 204 | LEU | 0 | -0.059 | -0.029 | 17.903 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 205 | ASP | -1 | -0.819 | -0.903 | 21.726 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 206 | GLU | -1 | -0.925 | -0.956 | 21.616 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 207 | GLU | -1 | -0.852 | -0.918 | 22.559 | 0.967 | 0.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 208 | GLN | 0 | -0.061 | -0.048 | 22.256 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 209 | ASP | -1 | -0.788 | -0.867 | 18.367 | 0.843 | 0.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 210 | ARG | 1 | 0.862 | 0.928 | 17.675 | -0.902 | -0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 211 | ASP | -1 | -0.840 | -0.917 | 15.103 | 2.090 | 2.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 212 | LEU | 0 | -0.072 | -0.025 | 13.091 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 213 | SER | 0 | -0.023 | -0.016 | 10.255 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 214 | TYR | 0 | -0.049 | -0.040 | 12.284 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 215 | ILE | 0 | -0.026 | -0.005 | 14.756 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 216 | LYS | 1 | 0.806 | 0.903 | 17.419 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 217 | ILE | 0 | 0.008 | 0.002 | 20.105 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 218 | MET | 0 | 0.035 | 0.016 | 23.302 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 219 | ASP | -1 | -0.885 | -0.948 | 27.065 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 220 | VAL | 0 | -0.062 | -0.046 | 28.159 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 221 | GLY | 0 | 0.043 | 0.029 | 25.858 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 222 | GLN | 0 | -0.070 | -0.017 | 26.851 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 223 | SER | 0 | 0.007 | 0.004 | 27.494 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 224 | TYR | 0 | 0.031 | -0.003 | 21.881 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 225 | VAL | 0 | 0.000 | 0.008 | 21.215 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 226 | VAL | 0 | -0.013 | -0.011 | 16.275 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 227 | ASN | 0 | -0.013 | -0.012 | 16.351 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 228 | ARG | 1 | 0.839 | 0.919 | 12.792 | -2.198 | -2.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 229 | VAL | 0 | 0.034 | 0.025 | 11.553 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 230 | ALA | 0 | 0.023 | 0.010 | 7.515 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 232 | HIS | 0 | 0.041 | 0.022 | 8.638 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 233 | ILE | 0 | 0.076 | 0.060 | 6.190 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 234 | GLN | 0 | 0.085 | 0.033 | 6.465 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 235 | SER | 0 | -0.060 | -0.041 | 9.976 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 236 | ARG | 1 | 0.844 | 0.908 | 12.502 | 0.628 | 0.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 237 | ILE | 0 | 0.009 | 0.014 | 9.994 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 238 | VAL | 0 | 0.016 | 0.005 | 13.852 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 239 | TYR | 0 | -0.012 | -0.007 | 15.971 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 240 | TYR | 0 | -0.004 | -0.023 | 17.221 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 241 | LEU | 0 | -0.027 | -0.028 | 15.898 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 242 | MET | 0 | -0.045 | -0.015 | 19.460 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 243 | ASN | 0 | -0.058 | -0.039 | 21.767 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 244 | ILE | 0 | -0.055 | -0.005 | 21.298 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 245 | HIS | 0 | 0.033 | 0.017 | 24.647 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 246 | VAL | 0 | -0.017 | -0.024 | 27.843 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 247 | THR | 0 | 0.022 | 0.022 | 30.547 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 248 | PRO | 0 | -0.038 | -0.023 | 33.689 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 249 | ARG | 1 | 0.835 | 0.926 | 29.641 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 250 | SER | 0 | -0.045 | -0.030 | 35.893 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 251 | ILE | 0 | 0.006 | 0.013 | 30.954 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 252 | TYR | 0 | -0.032 | -0.041 | 35.373 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 253 | LEU | 0 | 0.036 | 0.020 | 32.659 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 254 | CYS | 0 | -0.023 | -0.017 | 37.105 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 255 | ARG | 1 | 0.876 | 0.922 | 38.739 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 256 | HIS | 0 | -0.019 | -0.024 | 40.270 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 257 | GLY | 0 | 0.009 | -0.003 | 42.923 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 258 | GLU | -1 | -0.734 | -0.814 | 45.861 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 259 | SER | 0 | -0.010 | -0.014 | 45.189 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 260 | GLU | -1 | -0.874 | -0.957 | 47.604 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 261 | LEU | 0 | 0.039 | 0.021 | 44.254 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 262 | ASN | 0 | 0.009 | 0.017 | 43.050 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 263 | LEU | 0 | 0.003 | 0.001 | 46.525 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 264 | LYS | 1 | 0.843 | 0.909 | 49.523 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 265 | GLY | 0 | 0.055 | 0.039 | 46.687 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 266 | ARG | 1 | 0.692 | 0.805 | 44.712 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 267 | ILE | 0 | -0.047 | -0.018 | 38.021 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 268 | GLY | 0 | 0.035 | 0.023 | 38.808 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 269 | GLY | 0 | 0.059 | 0.024 | 39.698 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 270 | ASP | -1 | -0.859 | -0.932 | 41.257 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 271 | PRO | 0 | -0.018 | -0.001 | 43.572 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 272 | GLY | 0 | 0.010 | -0.004 | 45.939 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 273 | LEU | 0 | -0.031 | -0.016 | 46.589 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 274 | SER | 0 | 0.001 | -0.012 | 49.402 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 275 | PRO | 0 | -0.043 | -0.046 | 52.063 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 276 | ARG | 1 | 0.890 | 0.929 | 51.851 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 277 | GLY | 0 | 0.063 | 0.041 | 49.362 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 278 | ARG | 1 | 0.894 | 0.940 | 49.990 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 279 | GLU | -1 | -0.896 | -0.949 | 52.409 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 280 | PHE | 0 | 0.035 | 0.034 | 44.691 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 281 | SER | 0 | 0.035 | -0.005 | 48.510 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 282 | LYS | 1 | 0.955 | 0.983 | 49.535 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 283 | HIS | 1 | 0.814 | 0.906 | 51.204 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 284 | LEU | 0 | -0.014 | 0.000 | 44.154 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 285 | ALA | 0 | 0.032 | 0.015 | 48.327 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 286 | GLN | 0 | -0.078 | -0.029 | 50.155 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 287 | PHE | 0 | 0.045 | 0.015 | 44.165 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 288 | ILE | 0 | -0.008 | -0.022 | 43.636 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 289 | SER | 0 | -0.037 | -0.018 | 47.162 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 290 | ASP | -1 | -0.867 | -0.929 | 50.237 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 291 | GLN | 0 | -0.044 | -0.008 | 44.860 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 292 | ASN | 0 | -0.035 | -0.010 | 46.608 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 293 | ILE | 0 | 0.001 | 0.008 | 41.522 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 294 | LYS | 1 | 0.903 | 0.950 | 39.851 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 295 | ASP | -1 | -0.838 | -0.921 | 40.427 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 296 | LEU | 0 | -0.008 | 0.014 | 39.701 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 297 | LYS | 1 | 0.874 | 0.942 | 36.623 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 298 | VAL | 0 | 0.034 | 0.010 | 38.476 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 299 | PHE | 0 | 0.026 | 0.018 | 34.549 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 300 | THR | 0 | 0.019 | -0.003 | 37.376 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 301 | SER | 0 | -0.017 | -0.007 | 36.060 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 302 | GLN | 0 | -0.020 | -0.022 | 36.637 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 303 | MET | 0 | 0.012 | 0.034 | 37.293 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 304 | LYS | 1 | 0.943 | 0.976 | 40.626 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 305 | ARG | 1 | 0.859 | 0.939 | 39.317 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 306 | THR | 0 | -0.042 | -0.007 | 38.902 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 307 | ILE | 0 | 0.044 | 0.037 | 41.759 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 308 | GLN | 0 | 0.010 | -0.010 | 44.017 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 309 | THR | 0 | -0.041 | -0.024 | 44.207 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 310 | ALA | 0 | 0.007 | 0.004 | 43.313 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 311 | GLU | -1 | -0.863 | -0.910 | 45.443 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 312 | ALA | 0 | -0.087 | -0.033 | 48.701 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 313 | LEU | 0 | -0.032 | -0.012 | 44.778 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 314 | SER | 0 | 0.006 | 0.000 | 49.104 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 315 | VAL | 0 | -0.022 | 0.001 | 44.954 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 316 | PRO | 0 | 0.000 | 0.003 | 44.182 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 317 | TYR | 0 | -0.052 | -0.065 | 41.169 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 318 | GLU | -1 | -0.916 | -0.955 | 36.770 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 319 | GLN | 0 | -0.017 | -0.005 | 38.271 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 320 | PHE | 0 | 0.034 | 0.006 | 32.791 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 321 | LYS | 1 | 0.950 | 0.972 | 31.939 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 322 | VAL | 0 | -0.003 | 0.010 | 27.638 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 323 | LEU | 0 | 0.041 | 0.027 | 30.319 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 324 | ASN | 0 | 0.019 | -0.011 | 32.816 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 325 | GLU | -1 | -0.752 | -0.894 | 33.036 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 326 | ILE | 0 | -0.077 | -0.018 | 30.047 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 327 | ASP | -1 | -0.856 | -0.925 | 31.885 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 328 | ALA | 0 | -0.001 | -0.004 | 33.033 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 329 | GLY | 0 | 0.042 | 0.011 | 35.296 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 330 | VAL | 0 | -0.107 | -0.062 | 36.027 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 331 | CYS | 0 | -0.033 | -0.014 | 37.869 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 332 | GLU | -1 | -0.805 | -0.893 | 37.682 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 333 | GLU | -1 | -0.949 | -0.978 | 40.377 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 334 | MET | 0 | -0.021 | 0.018 | 42.450 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 335 | THR | 0 | 0.028 | 0.011 | 43.629 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 336 | TYR | 0 | 0.013 | -0.022 | 39.157 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 337 | GLU | -1 | -0.915 | -0.947 | 43.664 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 338 | GLU | -1 | -0.743 | -0.840 | 45.840 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 339 | ILE | 0 | -0.001 | -0.004 | 39.442 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 340 | GLN | 0 | -0.025 | -0.024 | 41.922 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 341 | ASP | -1 | -0.907 | -0.948 | 43.519 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 342 | HIS | 1 | 0.767 | 0.876 | 43.259 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 343 | TYR | 0 | 0.006 | -0.004 | 38.268 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 344 | PRO | 0 | 0.061 | 0.035 | 38.908 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 345 | LEU | 0 | -0.022 | -0.001 | 34.929 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 346 | GLU | -1 | -0.844 | -0.953 | 34.136 | -0.470 | -0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 347 | PHE | 0 | -0.013 | -0.014 | 34.308 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 348 | ALA | 0 | 0.001 | 0.017 | 36.346 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 349 | LEU | 0 | 0.012 | 0.005 | 30.500 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 350 | ARG | 1 | 0.907 | 0.957 | 31.454 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 351 | ASP | -1 | -0.720 | -0.804 | 32.598 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 352 | GLN | 0 | -0.086 | -0.040 | 31.078 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 353 | ASP | -1 | -0.777 | -0.873 | 25.142 | -1.020 | -1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 354 | LYS | 1 | 0.873 | 0.942 | 28.854 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 355 | TYR | 0 | -0.024 | -0.020 | 21.366 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 356 | ARG | 1 | 0.870 | 0.912 | 20.291 | 1.317 | 1.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 357 | TYR | 0 | -0.037 | -0.009 | 25.396 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 358 | ARG | 1 | 0.830 | 0.897 | 23.977 | 0.848 | 0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 359 | TYR | 0 | 0.027 | 0.013 | 30.299 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 360 | PRO | 0 | 0.034 | 0.006 | 32.555 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 361 | LYS | 1 | 0.898 | 0.930 | 32.191 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 362 | GLY | 0 | 0.075 | 0.073 | 32.292 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 363 | GLU | -1 | -0.818 | -0.876 | 27.894 | -0.576 | -0.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 364 | SER | 0 | -0.024 | -0.009 | 24.943 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 365 | TYR | 0 | 0.012 | -0.014 | 27.033 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 366 | GLU | -1 | -0.839 | -0.918 | 20.334 | -1.377 | -1.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 367 | ASP | -1 | -0.802 | -0.874 | 22.433 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 368 | LEU | 0 | -0.012 | -0.017 | 24.136 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 369 | VAL | 0 | 0.001 | -0.008 | 20.985 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 370 | GLN | 0 | -0.028 | -0.003 | 18.889 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 371 | ARG | 1 | 0.688 | 0.795 | 21.371 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 372 | LEU | 0 | -0.003 | -0.017 | 24.636 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 373 | GLU | -1 | -0.737 | -0.824 | 18.972 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 374 | PRO | 0 | 0.023 | -0.006 | 22.432 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 375 | VAL | 0 | -0.012 | -0.002 | 24.604 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 376 | ILE | 0 | -0.033 | -0.010 | 22.753 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 377 | MET | 0 | -0.008 | 0.007 | 19.438 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 378 | GLU | -1 | -0.745 | -0.834 | 24.152 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 379 | LEU | 0 | -0.023 | -0.022 | 27.794 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 380 | GLU | -1 | -0.763 | -0.831 | 23.887 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 381 | ARG | 1 | 0.851 | 0.903 | 26.473 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 382 | GLN | 0 | -0.087 | -0.043 | 28.061 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 383 | GLU | -1 | -0.887 | -0.942 | 31.756 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 384 | ASN | 0 | -0.018 | -0.015 | 34.567 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 385 | VAL | 0 | -0.010 | 0.004 | 33.320 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 386 | LEU | 0 | -0.013 | 0.000 | 36.804 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 387 | VAL | 0 | -0.014 | -0.006 | 33.498 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 388 | ILE | 0 | 0.012 | 0.014 | 36.821 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 389 | CYS | 0 | -0.025 | -0.026 | 35.068 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 390 | HIS | 0 | 0.033 | -0.007 | 35.906 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 391 | GLN | 0 | 0.007 | 0.013 | 35.935 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 392 | ALA | 0 | 0.014 | 0.000 | 31.785 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 393 | VAL | 0 | 0.029 | 0.021 | 31.049 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 394 | MET | 0 | 0.001 | 0.006 | 31.312 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 395 | ARG | 1 | 0.827 | 0.913 | 31.362 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 396 | CYS | 0 | 0.009 | 0.010 | 27.181 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 397 | LEU | 0 | 0.004 | 0.005 | 27.638 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 398 | LEU | 0 | -0.013 | -0.019 | 29.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 399 | ALA | 0 | 0.001 | -0.007 | 26.965 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 400 | TYR | 0 | -0.046 | -0.013 | 21.775 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 401 | PHE | 0 | 0.035 | 0.000 | 26.139 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 402 | LEU | 0 | -0.071 | -0.039 | 28.532 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 403 | ASP | -1 | -0.919 | -0.962 | 23.786 | -0.936 | -0.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 404 | LYS | 1 | 0.814 | 0.910 | 26.368 | 0.572 | 0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 405 | ALA | 0 | 0.064 | 0.028 | 24.383 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 406 | ALA | 0 | 0.014 | -0.009 | 22.442 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 407 | GLU | -1 | -0.924 | -0.961 | 24.568 | -0.816 | -0.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 408 | GLU | -1 | -0.811 | -0.898 | 27.284 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 409 | LEU | 0 | -0.007 | 0.003 | 25.290 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 410 | PRO | 0 | 0.001 | -0.006 | 28.082 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 411 | TYR | 0 | -0.012 | -0.014 | 31.107 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 412 | LEU | 0 | 0.033 | 0.040 | 30.361 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 413 | LYS | 1 | 0.981 | 0.996 | 34.415 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 414 | CYS | 0 | -0.002 | 0.014 | 35.825 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 415 | PRO | 0 | -0.025 | -0.015 | 38.553 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 416 | LEU | 0 | 0.036 | 0.024 | 42.158 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 417 | HIS | 0 | -0.001 | -0.013 | 44.404 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 418 | THR | 0 | -0.010 | -0.005 | 42.682 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 419 | VAL | 0 | -0.026 | -0.012 | 41.071 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 420 | LEU | 0 | -0.013 | 0.001 | 37.040 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 421 | LYS | 1 | 0.886 | 0.957 | 37.987 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 422 | LEU | 0 | 0.027 | 0.011 | 32.304 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 423 | THR | 0 | -0.016 | -0.021 | 35.636 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 424 | PRO | 0 | 0.001 | -0.026 | 30.312 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 425 | VAL | 0 | 0.003 | -0.004 | 31.337 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 426 | ALA | 0 | 0.074 | 0.035 | 29.549 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 427 | TYR | 0 | -0.047 | -0.057 | 26.375 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 428 | GLY | 0 | 0.053 | 0.046 | 27.674 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 429 | CYS | 0 | -0.053 | 0.006 | 29.490 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 430 | LYS | 1 | 0.906 | 0.984 | 32.050 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 431 | VAL | 0 | 0.037 | 0.001 | 35.659 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 432 | GLU | -1 | -0.896 | -0.943 | 37.439 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 433 | SER | 0 | -0.018 | -0.018 | 40.921 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 434 | ILE | 0 | -0.008 | 0.004 | 42.598 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 435 | PHE | 0 | 0.013 | 0.011 | 45.334 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 436 | LEU | 0 | -0.017 | -0.007 | 46.652 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 437 | ASN | 0 | -0.042 | -0.027 | 49.498 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 438 | VAL | 0 | 0.019 | 0.018 | 51.115 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 439 | ALA | 0 | 0.000 | 0.008 | 50.978 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 440 | ALA | 0 | -0.010 | -0.019 | 48.069 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 441 | VAL | 0 | 0.012 | 0.007 | 47.010 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 442 | ASN | 0 | 0.021 | 0.011 | 44.184 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 443 | THR | 0 | 0.005 | -0.004 | 41.209 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 444 | HIS | 0 | -0.073 | -0.037 | 37.342 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 445 | ARG | 1 | 0.782 | 0.861 | 38.074 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 446 | ASP | -1 | -0.880 | -0.931 | 38.653 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 447 | ARG | 1 | 0.860 | 0.917 | 31.854 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 448 | PRO | 0 | -0.009 | 0.013 | 37.812 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 449 | GLN | 0 | -0.017 | -0.029 | 39.029 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 450 | ASN | 0 | 0.007 | 0.012 | 39.458 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 451 | VAL | 0 | 0.022 | 0.002 | 34.633 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 452 | ASP | -1 | -0.850 | -0.905 | 36.393 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 453 | ILE | 0 | -0.016 | -0.027 | 34.178 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 454 | SER | 0 | -0.094 | -0.050 | 38.132 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 455 | ARG | 1 | 0.819 | 0.917 | 38.695 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 456 | PRO | 0 | 0.025 | 0.014 | 42.918 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 457 | SER | 0 | 0.042 | 0.014 | 45.306 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 458 | GLU | -1 | -0.873 | -0.942 | 46.641 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 459 | GLU | -1 | -0.870 | -0.943 | 44.471 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 460 | ALA | 0 | -0.035 | -0.003 | 42.243 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 461 | LEU | 0 | -0.017 | -0.011 | 42.689 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 462 | VAL | 0 | -0.012 | 0.008 | 44.717 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 463 | THR | 0 | -0.042 | -0.025 | 41.166 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 464 | VAL | 0 | -0.028 | -0.012 | 43.926 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 465 | PRO | 0 | -0.050 | -0.022 | 44.126 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 466 | ALA | 0 | -0.002 | 0.001 | 47.244 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 467 | HIS | 0 | -0.069 | -0.037 | 48.610 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 468 | GLN | -1 | -0.850 | -0.900 | 51.309 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |