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: LRYG9
Calculation Name: 1AB4-A-Xray549
Preferred Name: DNA gyrase subunit A
Target Type: SINGLE PROTEIN
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1AB4
Chain ID: A
ChEMBL ID: CHEMBL1858
UniProt ID: P0AES4
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 | 493 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8878852.863091 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8685625.481416 |
| FMO2-HF: Total energy | -193227.381675 |
| FMO2-MP2: Total energy | -193794.162637 |
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:30:VAL)
Summations of interaction energy for
fragment #1(A:30:VAL)
| 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. |
| -29.411 | -24.99 | 0.084 | -1.82 | -2.686 | -0.005 |
Interaction energy analysis for fragmet #1(A:30:VAL)
| 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 | 32 | ARG | 1 | 0.882 | 0.941 | 3.317 | 40.665 | 43.904 | -0.012 | -1.495 | -1.732 | -0.003 |
| 4 | A | 33 | ALA | 0 | -0.028 | 0.008 | 3.666 | 5.647 | 6.111 | 0.001 | -0.124 | -0.341 | -0.001 |
| 149 | A | 178 | MET | 0 | -0.063 | -0.039 | 2.844 | -0.067 | 0.567 | 0.096 | -0.192 | -0.539 | -0.001 |
| 308 | A | 337 | LEU | 0 | -0.050 | -0.015 | 4.582 | -1.799 | -1.715 | -0.001 | -0.009 | -0.074 | 0.000 |
| 5 | A | 34 | LEU | 0 | 0.040 | 0.019 | 4.890 | 6.216 | 6.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 35 | PRO | 0 | -0.002 | 0.015 | 7.189 | -1.451 | -1.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 36 | ASP | -1 | -0.793 | -0.894 | 9.956 | -25.872 | -25.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 37 | VAL | 0 | -0.020 | -0.036 | 11.326 | 1.603 | 1.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 38 | ARG | 1 | 0.848 | 0.935 | 12.267 | 22.085 | 22.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 39 | ASP | -1 | -0.683 | -0.837 | 14.505 | -20.197 | -20.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 40 | GLY | 0 | 0.010 | 0.003 | 14.705 | 0.824 | 0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 41 | LEU | 0 | -0.076 | -0.023 | 13.964 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 42 | LYS | 1 | 0.836 | 0.908 | 8.286 | 28.810 | 28.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 43 | PRO | 0 | 0.017 | -0.010 | 7.122 | 1.837 | 1.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 44 | VAL | 0 | -0.007 | 0.004 | 10.450 | 1.502 | 1.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 45 | HIS | 0 | 0.077 | 0.025 | 12.312 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 46 | ARG | 1 | 0.808 | 0.927 | 10.428 | 25.129 | 25.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 47 | ARG | 1 | 0.948 | 0.967 | 9.820 | 25.780 | 25.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 48 | VAL | 0 | -0.011 | -0.003 | 15.979 | 1.105 | 1.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 49 | LEU | 0 | 0.027 | 0.003 | 18.701 | 0.922 | 0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 50 | TYR | 0 | 0.063 | 0.025 | 18.326 | 0.852 | 0.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 51 | ALA | 0 | 0.024 | 0.009 | 20.026 | 0.714 | 0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 52 | MET | 0 | -0.085 | -0.034 | 21.876 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 53 | ASN | 0 | 0.030 | 0.007 | 23.365 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 54 | VAL | 0 | 0.018 | 0.015 | 22.667 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 55 | LEU | 0 | -0.065 | -0.029 | 25.489 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 56 | GLY | 0 | 0.031 | 0.020 | 27.903 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 57 | ASN | 0 | -0.098 | -0.064 | 27.349 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 58 | ASP | -1 | -0.790 | -0.899 | 29.157 | -10.417 | -10.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 59 | TRP | 0 | 0.038 | 0.018 | 30.973 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 60 | ASN | 0 | -0.016 | -0.005 | 32.528 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 61 | LYS | 1 | 0.836 | 0.911 | 33.641 | 9.574 | 9.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 62 | ALA | 0 | 0.004 | 0.005 | 35.607 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 63 | TYR | 0 | -0.054 | -0.041 | 31.771 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 64 | LYS | 1 | 0.904 | 0.978 | 29.594 | 10.311 | 10.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 65 | LYS | 1 | 0.828 | 0.898 | 30.752 | 8.864 | 8.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 66 | SER | 0 | 0.015 | -0.001 | 26.092 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 67 | ALA | 0 | -0.002 | -0.015 | 26.019 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 68 | ARG | 1 | 0.803 | 0.895 | 26.700 | 10.878 | 10.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 69 | VAL | 0 | 0.048 | 0.029 | 22.723 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 70 | VAL | 0 | 0.000 | -0.001 | 21.313 | -0.477 | -0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 71 | GLY | 0 | 0.022 | 0.007 | 21.904 | -0.523 | -0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 72 | ASP | -1 | -0.798 | -0.883 | 23.590 | -12.455 | -12.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 73 | VAL | 0 | -0.002 | 0.001 | 17.599 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 74 | ILE | 0 | -0.057 | -0.027 | 18.626 | -0.729 | -0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 75 | GLY | 0 | 0.011 | 0.009 | 19.517 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 76 | LYS | 1 | 0.892 | 0.975 | 19.893 | 13.076 | 13.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 77 | TYR | 0 | 0.024 | -0.004 | 15.868 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 78 | HIS | 0 | -0.045 | -0.040 | 10.630 | -2.391 | -2.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 79 | PRO | 0 | 0.050 | 0.056 | 14.630 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 80 | HIS | 0 | -0.051 | -0.041 | 11.545 | -1.667 | -1.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 81 | GLY | 0 | 0.029 | 0.019 | 15.214 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 82 | ASP | -1 | -0.844 | -0.938 | 18.096 | -14.127 | -14.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 83 | SER | 0 | 0.008 | 0.001 | 19.978 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 84 | ALA | 0 | 0.074 | 0.042 | 15.037 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 85 | VAL | 0 | -0.016 | 0.003 | 16.208 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 86 | TYR | 0 | 0.003 | -0.006 | 18.011 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 87 | ASP | -1 | -0.873 | -0.943 | 18.131 | -15.101 | -15.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 88 | THR | 0 | -0.097 | -0.059 | 15.580 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 89 | ILE | 0 | -0.004 | -0.008 | 17.743 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 90 | VAL | 0 | -0.010 | 0.000 | 21.218 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 91 | ARG | 1 | 0.872 | 0.939 | 17.080 | 16.924 | 16.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 92 | MET | 0 | -0.022 | -0.015 | 18.860 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 93 | ALA | 0 | 0.045 | 0.033 | 21.527 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 94 | GLN | 0 | -0.007 | -0.006 | 23.427 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 95 | PRO | 0 | 0.036 | 0.002 | 25.262 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 96 | PHE | 0 | 0.007 | 0.013 | 25.268 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 97 | SER | 0 | -0.039 | -0.033 | 21.448 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 98 | LEU | 0 | -0.037 | 0.001 | 19.321 | -0.771 | -0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 99 | ARG | 1 | 0.761 | 0.863 | 23.108 | 11.509 | 11.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 100 | TYR | 0 | -0.003 | -0.022 | 24.624 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 101 | MET | 0 | -0.032 | 0.008 | 24.370 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 102 | LEU | 0 | 0.016 | -0.001 | 19.902 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 103 | VAL | 0 | -0.042 | -0.027 | 22.988 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 104 | ASP | -1 | -0.774 | -0.846 | 25.659 | -9.718 | -9.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 105 | GLY | 0 | 0.037 | -0.005 | 28.942 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 106 | GLN | 0 | -0.025 | -0.005 | 29.704 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 107 | GLY | 0 | 0.023 | -0.009 | 32.745 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 108 | ASN | 0 | -0.010 | -0.006 | 31.329 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 109 | PHE | 0 | 0.044 | 0.012 | 25.966 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 110 | GLY | 0 | 0.051 | 0.033 | 26.690 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 111 | SER | 0 | -0.068 | -0.078 | 28.520 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 112 | ILE | 0 | 0.055 | 0.021 | 27.915 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 113 | ASP | -1 | -0.779 | -0.870 | 29.091 | -9.593 | -9.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 114 | GLY | 0 | -0.032 | -0.018 | 26.812 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 115 | ASP | -1 | -0.873 | -0.880 | 27.749 | -9.846 | -9.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 116 | SER | 0 | -0.023 | -0.017 | 26.650 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 117 | ALA | 0 | 0.000 | 0.005 | 26.225 | 0.394 | 0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 118 | ALA | 0 | 0.002 | 0.001 | 27.967 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 119 | ALA | 0 | 0.020 | 0.009 | 28.661 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 120 | MET | 0 | 0.053 | 0.034 | 25.393 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 121 | ARG | 1 | 0.941 | 0.965 | 28.253 | 9.506 | 9.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 122 | TYR | 0 | -0.040 | -0.020 | 31.593 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 123 | THR | 0 | 0.016 | 0.014 | 28.402 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 124 | GLU | -1 | -0.798 | -0.877 | 31.003 | -9.016 | -9.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 125 | ILE | 0 | -0.004 | -0.007 | 25.275 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 126 | ARG | 1 | 0.822 | 0.913 | 28.953 | 9.552 | 9.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 127 | LEU | 0 | 0.016 | 0.007 | 23.993 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 128 | ALA | 0 | 0.021 | 0.018 | 26.750 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 129 | LYS | 1 | 0.903 | 0.940 | 28.258 | 9.792 | 9.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 130 | ILE | 0 | 0.062 | 0.034 | 25.936 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 131 | ALA | 0 | -0.024 | -0.009 | 23.932 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 132 | HIS | 0 | 0.009 | 0.004 | 24.400 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 133 | GLU | -1 | -0.802 | -0.910 | 26.444 | -10.681 | -10.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 134 | LEU | 0 | -0.039 | -0.020 | 19.845 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 135 | MET | 0 | -0.038 | -0.025 | 21.163 | -0.671 | -0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 136 | ALA | 0 | 0.029 | 0.028 | 23.313 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 137 | ASP | -1 | -0.772 | -0.888 | 25.337 | -10.931 | -10.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 138 | LEU | 0 | -0.056 | 0.004 | 19.988 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 139 | GLU | -1 | -0.903 | -0.960 | 23.339 | -11.385 | -11.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 140 | LYS | 1 | 0.779 | 0.908 | 26.036 | 10.238 | 10.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 141 | GLU | -1 | -0.764 | -0.868 | 23.725 | -10.893 | -10.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 142 | THR | 0 | -0.046 | -0.039 | 22.988 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 143 | VAL | 0 | -0.029 | -0.010 | 17.570 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 144 | ASP | -1 | -0.807 | -0.877 | 15.553 | -15.602 | -15.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 145 | PHE | 0 | 0.015 | -0.007 | 15.980 | -0.742 | -0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 146 | VAL | 0 | -0.032 | -0.002 | 10.657 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 147 | ASP | -1 | -0.821 | -0.900 | 13.798 | -15.702 | -15.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 148 | ASN | 0 | -0.053 | -0.052 | 13.095 | -1.693 | -1.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 149 | TYR | 0 | -0.108 | -0.076 | 13.728 | -0.837 | -0.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 150 | ASP | -1 | -0.832 | -0.880 | 14.680 | -14.991 | -14.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 151 | GLY | 0 | 0.000 | 0.013 | 17.289 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 152 | THR | 0 | -0.090 | -0.062 | 18.568 | 0.715 | 0.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 153 | GLU | -1 | -0.872 | -0.940 | 18.941 | -12.937 | -12.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 154 | LYS | 1 | 0.867 | 0.916 | 17.302 | 14.950 | 14.950 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 155 | ILE | 0 | -0.063 | -0.034 | 13.505 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 156 | PRO | 0 | 0.003 | 0.024 | 15.072 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 157 | ASP | -1 | -0.897 | -0.955 | 10.999 | -24.896 | -24.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 158 | VAL | 0 | -0.070 | -0.053 | 11.997 | -1.886 | -1.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 159 | MET | 0 | -0.013 | -0.006 | 14.723 | 1.008 | 1.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 160 | PRO | 0 | 0.038 | 0.040 | 18.180 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 161 | THR | 0 | -0.030 | -0.012 | 19.753 | 0.922 | 0.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 162 | LYS | 1 | 0.865 | 0.922 | 22.329 | 11.025 | 11.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 163 | ILE | 0 | 0.035 | 0.021 | 23.641 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 164 | PRO | 0 | 0.074 | 0.052 | 21.888 | -0.838 | -0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 165 | ASN | 0 | -0.035 | -0.039 | 18.081 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 166 | LEU | 0 | 0.010 | 0.011 | 14.105 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 167 | LEU | 0 | -0.006 | 0.007 | 17.596 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 168 | VAL | 0 | 0.012 | 0.016 | 20.434 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 169 | ASN | 0 | 0.033 | -0.018 | 20.012 | 0.870 | 0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 170 | GLY | 0 | 0.019 | 0.041 | 18.284 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 171 | SER | 0 | -0.037 | -0.038 | 12.890 | -1.562 | -1.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 172 | SER | 0 | 0.024 | 0.011 | 13.538 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 173 | GLY | 0 | -0.022 | -0.018 | 9.566 | -1.460 | -1.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 174 | ILE | 0 | 0.016 | 0.008 | 10.064 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 175 | ALA | 0 | 0.009 | 0.019 | 5.209 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 176 | VAL | 0 | 0.024 | 0.000 | 4.863 | 2.088 | 2.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 177 | GLY | 0 | 0.031 | 0.034 | 6.342 | -4.735 | -4.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 179 | ALA | 0 | -0.011 | -0.009 | 6.209 | -1.057 | -1.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 180 | THR | 0 | -0.019 | -0.029 | 9.604 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 181 | ASN | 0 | -0.089 | -0.053 | 11.508 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 182 | ILE | 0 | 0.031 | 0.037 | 13.973 | 0.866 | 0.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 183 | PRO | 0 | 0.012 | 0.014 | 17.076 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 184 | PRO | 0 | -0.006 | -0.003 | 20.516 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 185 | HIS | 0 | 0.001 | 0.016 | 21.285 | 0.612 | 0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 186 | ASN | 0 | 0.043 | 0.020 | 25.202 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 187 | LEU | 0 | 0.005 | -0.004 | 26.588 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 188 | THR | 0 | 0.010 | -0.004 | 28.475 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 189 | GLU | -1 | -0.813 | -0.861 | 29.487 | -10.264 | -10.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 190 | VAL | 0 | 0.002 | -0.014 | 23.942 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 191 | ILE | 0 | -0.006 | 0.007 | 27.352 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 192 | ASN | 0 | 0.047 | 0.035 | 29.237 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 193 | GLY | 0 | 0.058 | 0.029 | 28.664 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 194 | CYS | 0 | -0.120 | -0.072 | 25.765 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 195 | LEU | 0 | -0.010 | 0.002 | 27.976 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 196 | ALA | 0 | 0.049 | 0.031 | 31.308 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 197 | TYR | 0 | -0.086 | -0.060 | 25.854 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 198 | ILE | 0 | -0.072 | -0.042 | 28.389 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 199 | ASP | -1 | -0.829 | -0.899 | 30.796 | -8.831 | -8.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 200 | ASP | -1 | -0.923 | -0.980 | 33.077 | -8.991 | -8.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 201 | GLU | -1 | -0.856 | -0.906 | 27.388 | -11.327 | -11.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 202 | ASP | -1 | -0.939 | -0.987 | 29.234 | -10.183 | -10.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 203 | ILE | 0 | -0.018 | 0.030 | 29.239 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 204 | SER | 0 | 0.010 | -0.002 | 29.762 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 205 | ILE | 0 | -0.008 | -0.032 | 25.078 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 206 | GLU | -1 | -0.966 | -0.978 | 28.627 | -8.989 | -8.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 207 | GLY | 0 | 0.073 | 0.033 | 32.022 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 208 | LEU | 0 | -0.009 | -0.007 | 25.803 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 209 | MET | 0 | -0.068 | -0.039 | 28.692 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 210 | GLU | -1 | -0.972 | -0.964 | 30.681 | -8.502 | -8.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 211 | HIS | 0 | -0.004 | 0.007 | 30.997 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 212 | ILE | 0 | -0.058 | -0.025 | 25.879 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 213 | PRO | 0 | 0.051 | 0.034 | 28.982 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 214 | GLY | 0 | 0.005 | -0.018 | 27.542 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 215 | PRO | 0 | -0.033 | -0.003 | 24.125 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 216 | ASP | -1 | -0.731 | -0.847 | 25.902 | -10.051 | -10.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 217 | PHE | 0 | 0.000 | -0.011 | 22.765 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 218 | PRO | 0 | -0.019 | 0.001 | 24.573 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 219 | THR | 0 | -0.012 | -0.014 | 27.557 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 220 | ALA | 0 | -0.040 | -0.011 | 27.946 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 221 | ALA | 0 | 0.078 | 0.067 | 29.922 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 222 | ILE | 0 | 0.007 | 0.019 | 32.406 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 223 | ILE | 0 | -0.026 | -0.011 | 27.030 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 224 | ASN | 0 | -0.004 | -0.003 | 31.386 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 225 | GLY | 0 | -0.017 | -0.002 | 30.270 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 226 | ARG | 1 | 0.911 | 0.936 | 29.571 | 8.666 | 8.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 227 | ARG | 1 | 0.974 | 0.975 | 29.332 | 10.115 | 10.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 228 | GLY | 0 | -0.048 | -0.021 | 26.773 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 229 | ILE | 0 | -0.020 | -0.006 | 25.171 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 230 | GLU | -1 | -0.841 | -0.924 | 25.594 | -10.235 | -10.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 231 | GLU | -1 | -0.853 | -0.909 | 24.958 | -11.502 | -11.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 232 | ALA | 0 | -0.014 | 0.003 | 21.355 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 233 | TYR | 0 | 0.010 | -0.040 | 21.456 | -0.626 | -0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 234 | ARG | 1 | 0.903 | 0.947 | 23.484 | 11.349 | 11.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 235 | THR | 0 | -0.069 | -0.051 | 21.459 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 236 | GLY | 0 | 0.046 | 0.038 | 17.864 | -0.727 | -0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 237 | ARG | 1 | 0.813 | 0.884 | 13.096 | 19.099 | 19.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 238 | GLY | 0 | 0.053 | 0.034 | 19.628 | 0.696 | 0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 239 | LYS | 1 | 0.879 | 0.955 | 22.227 | 12.245 | 12.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 240 | VAL | 0 | 0.040 | 0.032 | 24.081 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 241 | TYR | 0 | -0.008 | -0.023 | 26.187 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 242 | ILE | 0 | 0.030 | 0.019 | 24.788 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 243 | ARG | 1 | 0.936 | 0.963 | 29.276 | 8.704 | 8.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 244 | ALA | 0 | 0.018 | 0.012 | 32.479 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 245 | ARG | 1 | 0.880 | 0.950 | 34.312 | 8.392 | 8.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 246 | ALA | 0 | -0.019 | -0.020 | 37.571 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 247 | GLU | -1 | -0.897 | -0.933 | 40.392 | -7.060 | -7.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 248 | VAL | 0 | -0.009 | -0.023 | 44.210 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 249 | GLU | -1 | -0.886 | -0.934 | 47.490 | -6.461 | -6.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 250 | VAL | 0 | -0.067 | -0.046 | 50.163 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 251 | ASP | -1 | -0.793 | -0.856 | 53.543 | -5.565 | -5.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 252 | ALA | 0 | -0.003 | -0.007 | 57.274 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 253 | LYS | 1 | 0.951 | 0.955 | 57.135 | 5.020 | 5.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 254 | THR | 0 | -0.027 | -0.025 | 57.011 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 255 | GLY | 0 | -0.005 | 0.010 | 53.175 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 256 | ARG | 1 | 0.735 | 0.806 | 52.405 | 5.585 | 5.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 257 | GLU | -1 | -0.789 | -0.862 | 51.453 | -5.860 | -5.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 258 | THR | 0 | 0.001 | 0.004 | 46.293 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 259 | ILE | 0 | -0.022 | -0.010 | 41.946 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 260 | ILE | 0 | 0.004 | 0.007 | 42.198 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 261 | VAL | 0 | -0.047 | -0.032 | 36.147 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 262 | HIS | 0 | 0.049 | 0.024 | 38.857 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 263 | GLU | -1 | -0.842 | -0.924 | 34.080 | -8.924 | -8.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 264 | ILE | 0 | -0.001 | -0.008 | 30.383 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 265 | PRO | 0 | 0.015 | -0.007 | 27.906 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 266 | TYR | 0 | 0.015 | 0.004 | 20.332 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 267 | GLN | 0 | -0.046 | -0.037 | 18.040 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 268 | VAL | 0 | -0.050 | -0.007 | 23.332 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 269 | ASN | 0 | -0.031 | -0.015 | 26.258 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 270 | LYS | 1 | 0.799 | 0.867 | 27.861 | 9.256 | 9.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 271 | ALA | 0 | 0.050 | 0.034 | 31.562 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 272 | ARG | 1 | 1.013 | 0.989 | 24.188 | 12.003 | 12.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 273 | LEU | 0 | -0.019 | 0.002 | 31.018 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 274 | ILE | 0 | 0.008 | -0.003 | 32.630 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 275 | GLU | -1 | -0.932 | -0.978 | 32.666 | -9.497 | -9.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 276 | LYS | 1 | 0.857 | 0.936 | 29.853 | 10.425 | 10.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 277 | ILE | 0 | 0.007 | -0.006 | 34.195 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 278 | ALA | 0 | -0.008 | -0.002 | 37.515 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 279 | GLU | -1 | -1.011 | -1.014 | 34.235 | -8.970 | -8.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 280 | LEU | 0 | 0.045 | 0.021 | 35.061 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 281 | VAL | 0 | -0.010 | 0.000 | 39.069 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 282 | LYS | 1 | 0.896 | 0.954 | 39.535 | 8.091 | 8.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 283 | GLU | -1 | -0.883 | -0.931 | 38.694 | -8.008 | -8.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 284 | LYS | 1 | 0.872 | 0.934 | 42.864 | 6.571 | 6.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 285 | ARG | 1 | 0.856 | 0.935 | 38.563 | 7.782 | 7.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 286 | VAL | 0 | 0.050 | 0.040 | 39.395 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 287 | GLU | -1 | -0.849 | -0.930 | 42.135 | -7.089 | -7.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 288 | GLY | 0 | -0.052 | -0.019 | 45.587 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 289 | ILE | 0 | 0.005 | 0.001 | 42.053 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 290 | SER | 0 | -0.007 | 0.011 | 46.436 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 291 | ALA | 0 | -0.034 | -0.027 | 46.821 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 292 | LEU | 0 | -0.031 | 0.004 | 38.964 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 293 | ARG | 1 | 0.809 | 0.879 | 42.861 | 6.868 | 6.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 294 | ASP | -1 | -0.756 | -0.836 | 37.295 | -8.563 | -8.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 295 | GLU | -1 | -0.831 | -0.904 | 40.586 | -6.787 | -6.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 296 | SER | 0 | -0.057 | -0.059 | 37.206 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 297 | ASP | -1 | -0.794 | -0.861 | 38.975 | -7.715 | -7.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 298 | LYS | 1 | 0.846 | 0.899 | 36.154 | 8.359 | 8.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 299 | ASP | -1 | -0.884 | -0.930 | 38.754 | -7.587 | -7.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 300 | GLY | 0 | -0.061 | -0.035 | 38.176 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 301 | MET | 0 | -0.069 | -0.024 | 32.504 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 302 | ARG | 1 | 0.917 | 0.940 | 38.040 | 7.753 | 7.753 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 303 | ILE | 0 | -0.012 | 0.009 | 34.945 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 304 | VAL | 0 | 0.026 | 0.019 | 39.631 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 305 | ILE | 0 | 0.050 | 0.006 | 40.289 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 306 | GLU | -1 | -0.854 | -0.915 | 42.827 | -7.178 | -7.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 307 | VAL | 0 | 0.010 | 0.007 | 45.854 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 308 | LYS | 1 | 0.815 | 0.921 | 46.593 | 6.631 | 6.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 309 | ARG | 1 | 0.839 | 0.895 | 48.668 | 6.488 | 6.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 310 | ASP | -1 | -0.914 | -0.953 | 54.042 | -5.524 | -5.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 311 | ALA | 0 | 0.024 | 0.019 | 55.038 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 312 | VAL | 0 | -0.080 | -0.047 | 49.649 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 313 | GLY | 0 | 0.114 | 0.053 | 50.589 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 314 | GLU | -1 | -0.856 | -0.953 | 46.017 | -6.910 | -6.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 315 | VAL | 0 | -0.048 | -0.016 | 45.101 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 316 | VAL | 0 | -0.076 | -0.010 | 43.914 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 317 | LEU | 0 | 0.122 | 0.072 | 39.726 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 318 | ASN | 0 | -0.063 | -0.039 | 40.174 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 319 | ASN | 0 | -0.014 | -0.017 | 39.698 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 320 | LEU | 0 | 0.010 | 0.024 | 37.981 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 321 | TYR | 0 | -0.050 | -0.034 | 35.370 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 322 | SER | 0 | -0.106 | -0.054 | 34.621 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 323 | GLN | 0 | 0.006 | -0.004 | 34.605 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 324 | THR | 0 | -0.025 | -0.035 | 33.597 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 325 | GLN | 0 | 0.011 | 0.003 | 26.335 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 326 | LEU | 0 | 0.029 | 0.017 | 30.586 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 327 | GLN | 0 | 0.031 | 0.008 | 30.760 | 0.234 | 0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 328 | VAL | 0 | -0.002 | 0.008 | 24.973 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 329 | SER | 0 | -0.061 | -0.026 | 24.361 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 330 | PHE | 0 | 0.032 | 0.013 | 18.948 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 331 | GLY | 0 | -0.002 | -0.010 | 20.070 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 332 | ILE | 0 | 0.015 | 0.017 | 18.585 | -1.040 | -1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 333 | ASN | 0 | -0.002 | -0.009 | 12.236 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 334 | MET | 0 | 0.002 | 0.013 | 14.215 | -1.484 | -1.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 335 | VAL | 0 | -0.027 | -0.007 | 8.753 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 336 | ALA | 0 | 0.010 | 0.011 | 9.690 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 338 | HIS | 0 | 0.073 | 0.023 | 8.719 | 2.083 | 2.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 339 | HIS | 0 | 0.026 | 0.009 | 10.547 | -1.298 | -1.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 340 | GLY | 0 | 0.055 | 0.036 | 8.002 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 341 | GLN | 0 | -0.038 | -0.031 | 6.560 | -5.949 | -5.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 342 | PRO | 0 | -0.020 | -0.015 | 4.941 | 0.951 | 0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 343 | LYS | 1 | 0.896 | 0.952 | 7.751 | 20.887 | 20.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 344 | ILE | 0 | -0.040 | -0.011 | 11.386 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 345 | MET | 0 | -0.072 | -0.024 | 12.574 | 0.941 | 0.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 346 | ASN | 0 | 0.036 | 0.015 | 16.557 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 347 | LEU | 0 | 0.046 | -0.003 | 19.891 | -0.530 | -0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 348 | LYS | 1 | 0.867 | 0.934 | 22.205 | 10.988 | 10.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 349 | ASP | -1 | -0.831 | -0.901 | 18.127 | -15.985 | -15.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 350 | ILE | 0 | -0.017 | -0.017 | 16.694 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 351 | ILE | 0 | 0.028 | 0.021 | 19.062 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 352 | ALA | 0 | 0.034 | 0.030 | 21.491 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 353 | ALA | 0 | -0.081 | -0.043 | 16.757 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 354 | PHE | 0 | 0.002 | -0.004 | 18.842 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 355 | VAL | 0 | 0.046 | 0.023 | 20.600 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 356 | ARG | 1 | 0.933 | 0.959 | 18.227 | 15.338 | 15.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 357 | HIS | 0 | -0.035 | -0.020 | 18.552 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 358 | ARG | 1 | 0.812 | 0.889 | 20.743 | 12.612 | 12.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 359 | ARG | 1 | 0.959 | 0.973 | 24.432 | 11.829 | 11.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 360 | GLU | -1 | -0.928 | -0.935 | 19.230 | -15.117 | -15.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 361 | VAL | 0 | 0.011 | 0.002 | 21.674 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 362 | VAL | 0 | -0.009 | -0.001 | 24.113 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 363 | THR | 0 | 0.001 | 0.009 | 26.351 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 364 | ARG | 1 | 0.753 | 0.849 | 18.880 | 14.716 | 14.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 365 | ARG | 1 | 0.858 | 0.911 | 26.290 | 10.594 | 10.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 366 | THR | 0 | -0.047 | -0.033 | 28.408 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 367 | ILE | 0 | 0.040 | 0.017 | 28.246 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 368 | PHE | 0 | -0.020 | 0.006 | 28.268 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 369 | GLU | -1 | -0.852 | -0.953 | 30.351 | -9.095 | -9.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 370 | LEU | 0 | 0.016 | 0.022 | 33.455 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 371 | ARG | 1 | 0.827 | 0.886 | 28.559 | 10.253 | 10.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 372 | LYS | 1 | 0.911 | 0.958 | 33.226 | 9.255 | 9.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 373 | ALA | 0 | 0.000 | 0.004 | 35.226 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 374 | ARG | 1 | 0.848 | 0.919 | 37.502 | 8.171 | 8.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 375 | ASP | -1 | -0.853 | -0.924 | 35.335 | -8.343 | -8.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 376 | ARG | 1 | 0.732 | 0.826 | 38.872 | 7.497 | 7.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 377 | ALA | 0 | 0.058 | 0.021 | 40.649 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 378 | HIS | 0 | 0.031 | 0.022 | 42.144 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 379 | ILE | 0 | -0.023 | -0.014 | 41.401 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 380 | LEU | 0 | -0.026 | -0.012 | 44.352 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 381 | GLU | -1 | -0.777 | -0.836 | 46.678 | -6.376 | -6.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 382 | ALA | 0 | -0.002 | 0.005 | 47.728 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 383 | LEU | 0 | -0.039 | -0.018 | 46.346 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 384 | ALA | 0 | 0.019 | 0.011 | 50.303 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 385 | VAL | 0 | -0.025 | -0.020 | 52.510 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 386 | ALA | 0 | 0.008 | 0.002 | 53.097 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 387 | LEU | 0 | -0.042 | -0.035 | 52.875 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 388 | ALA | 0 | -0.018 | 0.003 | 56.228 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 389 | ASN | 0 | -0.081 | -0.046 | 57.442 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 390 | ILE | 0 | 0.080 | 0.041 | 57.843 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 391 | ASP | -1 | -0.926 | -0.952 | 59.691 | -4.967 | -4.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 392 | PRO | 0 | 0.019 | 0.003 | 61.113 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 393 | ILE | 0 | 0.014 | 0.028 | 55.107 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 394 | ILE | 0 | -0.021 | -0.025 | 57.756 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 395 | GLU | -1 | -1.012 | -1.009 | 59.863 | -4.790 | -4.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 396 | LEU | 0 | -0.006 | 0.008 | 56.115 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 397 | ILE | 0 | -0.005 | -0.018 | 54.633 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 398 | ARG | 1 | 0.848 | 0.939 | 57.850 | 4.886 | 4.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 399 | HIS | 0 | -0.059 | -0.032 | 60.926 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 400 | ALA | 0 | -0.001 | 0.018 | 57.040 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 401 | PRO | 0 | -0.042 | -0.009 | 58.264 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 402 | THR | 0 | -0.050 | -0.054 | 53.113 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 403 | PRO | 0 | 0.041 | -0.003 | 50.258 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 404 | ALA | 0 | 0.021 | 0.021 | 49.975 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 405 | GLU | -1 | -0.803 | -0.870 | 51.116 | -5.518 | -5.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 406 | ALA | 0 | 0.026 | 0.013 | 53.503 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 407 | LYS | 1 | 0.865 | 0.931 | 44.190 | 6.864 | 6.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 408 | THR | 0 | -0.001 | -0.019 | 51.236 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 409 | ALA | 0 | -0.021 | -0.023 | 52.779 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 410 | LEU | 0 | -0.038 | -0.016 | 51.791 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 411 | VAL | 0 | 0.011 | 0.007 | 49.033 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 412 | ALA | 0 | -0.061 | -0.010 | 52.387 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 413 | ASN | 0 | -0.042 | -0.025 | 55.464 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 414 | PRO | 0 | -0.004 | 0.009 | 55.666 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 415 | TRP | 0 | -0.009 | -0.006 | 54.881 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 416 | GLN | 0 | -0.008 | -0.012 | 57.563 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 417 | LEU | 0 | 0.008 | 0.009 | 55.521 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 418 | GLY | 0 | 0.044 | 0.030 | 58.910 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 419 | ASN | 0 | -0.010 | -0.025 | 58.180 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 420 | VAL | 0 | 0.027 | 0.001 | 55.125 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 421 | ALA | 0 | -0.016 | -0.001 | 56.230 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 422 | ALA | 0 | -0.010 | -0.018 | 57.578 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 423 | MET | 0 | -0.061 | -0.017 | 52.419 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 424 | LEU | 0 | -0.004 | 0.003 | 52.292 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 425 | GLU | -1 | -0.823 | -0.902 | 47.558 | -6.408 | -6.408 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 426 | ARG | 1 | 0.754 | 0.823 | 46.895 | 6.370 | 6.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 427 | ALA | 0 | -0.003 | 0.014 | 50.811 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 428 | GLY | 0 | -0.051 | -0.033 | 51.731 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 429 | ASP | -1 | -0.943 | -0.987 | 46.830 | -6.719 | -6.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 430 | ASP | -1 | -0.857 | -0.884 | 47.966 | -6.577 | -6.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 431 | ALA | 0 | 0.033 | 0.012 | 43.233 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 432 | ALA | 0 | -0.001 | -0.004 | 42.640 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 433 | ARG | 1 | 0.870 | 0.948 | 43.055 | 6.911 | 6.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 434 | PRO | 0 | -0.015 | -0.009 | 38.473 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 435 | GLU | -1 | -0.883 | -0.932 | 36.566 | -8.303 | -8.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 436 | TRP | 0 | -0.101 | -0.057 | 35.765 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 437 | LEU | 0 | -0.067 | -0.022 | 38.019 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 438 | GLU | -1 | -0.880 | -0.947 | 41.708 | -6.742 | -6.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 439 | PRO | 0 | -0.013 | -0.020 | 44.138 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 440 | GLU | -1 | -0.851 | -0.925 | 47.314 | -6.143 | -6.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 441 | PHE | 0 | -0.032 | -0.012 | 45.877 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 442 | GLY | 0 | 0.051 | 0.031 | 48.109 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 443 | VAL | 0 | -0.032 | -0.030 | 49.384 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 444 | ARG | 1 | 0.810 | 0.931 | 52.174 | 5.921 | 5.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 445 | ASP | -1 | -0.881 | -0.951 | 54.579 | -5.425 | -5.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 446 | GLY | 0 | -0.032 | -0.019 | 58.076 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 447 | LEU | 0 | -0.025 | -0.013 | 57.717 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 448 | TYR | 0 | -0.034 | -0.051 | 48.235 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 449 | TYR | 0 | 0.019 | 0.015 | 51.458 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 450 | LEU | 0 | 0.007 | 0.008 | 49.415 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 451 | THR | 0 | 0.046 | 0.021 | 43.840 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 452 | GLU | -1 | -0.893 | -0.962 | 44.814 | -6.681 | -6.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 453 | GLN | 0 | -0.024 | -0.017 | 38.688 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 454 | GLN | 0 | 0.023 | -0.010 | 43.608 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 455 | ALA | 0 | 0.038 | 0.024 | 46.300 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 456 | GLN | 0 | -0.045 | -0.022 | 43.604 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 457 | ALA | 0 | 0.015 | 0.003 | 44.446 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 458 | ILE | 0 | -0.001 | -0.001 | 46.127 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 459 | LEU | 0 | -0.036 | -0.017 | 48.975 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 460 | ASP | -1 | -0.907 | -0.933 | 44.550 | -6.859 | -6.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 461 | LEU | 0 | -0.032 | -0.008 | 47.808 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 462 | ARG | 1 | 0.928 | 0.963 | 45.483 | 6.750 | 6.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 463 | LEU | 0 | 0.090 | 0.028 | 51.357 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 464 | GLN | 0 | 0.006 | 0.005 | 50.479 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 465 | LYS | 1 | 0.816 | 0.886 | 47.961 | 6.459 | 6.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 466 | LEU | 0 | 0.064 | 0.049 | 52.921 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 467 | THR | 0 | -0.081 | -0.042 | 55.680 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 468 | GLY | 0 | 0.053 | 0.014 | 56.535 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 469 | LEU | 0 | -0.014 | -0.007 | 53.665 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 470 | GLU | -1 | -0.828 | -0.900 | 50.527 | -6.359 | -6.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 471 | HIS | 0 | -0.011 | 0.001 | 51.883 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 472 | GLU | -1 | -0.838 | -0.916 | 52.961 | -5.676 | -5.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 473 | LYS | 1 | 0.852 | 0.911 | 48.936 | 6.174 | 6.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 474 | LEU | 0 | -0.011 | 0.000 | 47.380 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 475 | LEU | 0 | 0.023 | 0.009 | 48.975 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 476 | ASP | -1 | -0.890 | -0.922 | 50.250 | -6.012 | -6.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 477 | GLU | -1 | -0.758 | -0.834 | 42.537 | -7.329 | -7.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 478 | TYR | 0 | -0.058 | -0.051 | 45.434 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 479 | LYS | 1 | 0.828 | 0.889 | 46.881 | 5.974 | 5.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 480 | GLU | -1 | -0.907 | -0.950 | 44.834 | -6.940 | -6.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 481 | LEU | 0 | -0.041 | -0.034 | 41.200 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 482 | LEU | 0 | -0.007 | 0.006 | 42.901 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 483 | ASP | -1 | -0.903 | -0.946 | 44.662 | -6.706 | -6.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 484 | GLN | 0 | -0.050 | -0.031 | 39.853 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 485 | ILE | 0 | -0.014 | -0.009 | 39.407 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 486 | ALA | 0 | 0.031 | 0.026 | 40.389 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 487 | GLU | -1 | -0.839 | -0.910 | 39.797 | -7.882 | -7.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 488 | LEU | 0 | -0.025 | -0.012 | 34.644 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 489 | LEU | 0 | 0.016 | 0.006 | 36.519 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 490 | ARG | 1 | 0.813 | 0.889 | 38.697 | 7.351 | 7.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 491 | ILE | 0 | -0.064 | -0.031 | 33.765 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 492 | LEU | 0 | -0.031 | -0.023 | 31.736 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 493 | GLY | 0 | -0.016 | 0.015 | 34.896 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 494 | SER | 0 | -0.072 | -0.035 | 37.397 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 495 | ALA | 0 | 0.060 | 0.013 | 32.876 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 496 | ASP | -1 | -0.852 | -0.914 | 33.622 | -8.495 | -8.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 497 | ARG | 1 | 0.868 | 0.924 | 35.781 | 8.202 | 8.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 498 | LEU | 0 | -0.006 | 0.000 | 29.010 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 499 | MET | 0 | -0.009 | -0.008 | 28.864 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 500 | GLU | -1 | -0.848 | -0.920 | 32.323 | -8.675 | -8.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 501 | VAL | 0 | 0.000 | 0.005 | 31.907 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 502 | ILE | 0 | -0.046 | -0.025 | 27.574 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 503 | ARG | 1 | 0.764 | 0.864 | 30.735 | 8.553 | 8.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 504 | GLU | -1 | -0.821 | -0.898 | 33.117 | -8.404 | -8.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 505 | GLU | -1 | -0.784 | -0.858 | 28.947 | -10.922 | -10.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 506 | LEU | 0 | -0.032 | -0.022 | 27.044 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 507 | GLU | -1 | -0.882 | -0.951 | 30.985 | -8.627 | -8.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 508 | LEU | 0 | 0.006 | 0.020 | 34.055 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 509 | VAL | 0 | -0.032 | -0.027 | 28.859 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 510 | ARG | 1 | 0.880 | 0.935 | 32.060 | 8.993 | 8.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 511 | GLU | -1 | -0.975 | -0.975 | 33.270 | -8.033 | -8.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 512 | GLN | 0 | -0.040 | -0.026 | 33.679 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 513 | PHE | 0 | -0.054 | -0.034 | 30.620 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 514 | GLY | 0 | 0.011 | 0.032 | 32.011 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 515 | ASP | -1 | -0.826 | -0.883 | 32.066 | -9.842 | -9.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 516 | LYS | 1 | 0.927 | 0.953 | 34.402 | 8.282 | 8.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 517 | ARG | 1 | 0.728 | 0.802 | 29.193 | 10.134 | 10.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 518 | ARG | 1 | 0.824 | 0.913 | 29.984 | 10.660 | 10.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 519 | THR | 0 | -0.030 | -0.018 | 29.413 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 520 | GLU | -1 | -0.882 | -0.943 | 31.982 | -8.421 | -8.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 521 | ILE | 0 | -0.020 | -0.023 | 29.946 | -0.345 | -0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 522 | THR | -1 | -0.810 | -0.881 | 33.789 | -8.731 | -8.731 | 0.000 | 0.000 | 0.000 | 0.000 |