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: 65N6Z
Calculation Name: 7BV3-A-Xray547
Preferred Name:
Target Type:
Ligand Name: uridine-5'-diphosphate
Ligand 3-letter code: UDP
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7BV3
Chain ID: A
Base Structure: X-ray
Registration Date: 2025-10-06
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 480 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9117323.421954 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8933358.160198 |
| FMO2-HF: Total energy | -183965.261757 |
| FMO2-MP2: Total energy | -184502.401897 |
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:1:LYS)
Summations of interaction energy for
fragment #1(A:1:LYS)
| 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. |
| -393.091 | -380.162 | 9.82 | -9.871 | -12.879 | -0.115 |
Interaction energy analysis for fragmet #1(A:1:LYS)
| 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 | 3 | GLU | -1 | -0.793 | -0.901 | 2.232 | -158.399 | -154.115 | 7.729 | -5.602 | -6.411 | -0.071 |
| 4 | A | 4 | LEU | 0 | 0.024 | 0.024 | 4.944 | 8.791 | 8.839 | -0.001 | -0.006 | -0.041 | 0.000 |
| 32 | A | 32 | LEU | 0 | -0.015 | 0.018 | 4.580 | -14.471 | -14.373 | -0.001 | -0.007 | -0.090 | 0.000 |
| 33 | A | 33 | SER | 0 | -0.051 | -0.023 | 2.281 | -21.101 | -17.877 | 1.656 | -2.219 | -2.661 | -0.027 |
| 34 | A | 34 | VAL | 0 | 0.019 | 0.014 | 4.282 | 7.882 | 8.008 | -0.001 | -0.049 | -0.076 | 0.000 |
| 65 | A | 65 | ARG | 1 | 0.759 | 0.878 | 4.135 | 52.997 | 53.170 | -0.001 | -0.012 | -0.160 | 0.000 |
| 66 | A | 66 | ILE | 0 | 0.024 | 0.037 | 4.630 | -6.666 | -6.608 | -0.001 | -0.005 | -0.052 | 0.000 |
| 67 | A | 67 | ARG | 1 | 0.786 | 0.885 | 4.218 | 78.555 | 78.710 | -0.001 | -0.006 | -0.148 | 0.000 |
| 104 | A | 104 | LEU | 0 | -0.008 | 0.000 | 3.689 | -3.517 | -3.317 | 0.001 | -0.027 | -0.174 | 0.000 |
| 107 | A | 107 | SER | 0 | -0.089 | -0.043 | 4.002 | 0.153 | 0.290 | -0.001 | -0.019 | -0.117 | 0.000 |
| 108 | A | 108 | SER | 0 | -0.139 | -0.092 | 2.845 | -25.897 | -22.309 | 0.438 | -1.662 | -2.365 | -0.016 |
| 109 | A | 109 | ILE | 0 | 0.046 | 0.026 | 3.761 | 11.298 | 12.136 | 0.003 | -0.257 | -0.584 | -0.001 |
| 5 | A | 5 | VAL | 0 | 0.001 | -0.004 | 8.270 | -2.196 | -2.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | PHE | 0 | 0.012 | 0.001 | 9.980 | 3.990 | 3.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | VAL | 0 | 0.018 | 0.010 | 12.925 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | PRO | 0 | 0.007 | 0.009 | 15.132 | 1.829 | 1.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | GLY | 0 | 0.053 | 0.028 | 18.258 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | PRO | 0 | -0.036 | -0.021 | 21.865 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLY | 0 | 0.007 | 0.003 | 23.718 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ILE | 0 | 0.047 | 0.011 | 22.615 | -0.631 | -0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLY | 0 | 0.021 | 0.044 | 22.864 | -0.564 | -0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | HIS | 1 | 0.834 | 0.917 | 22.154 | 23.795 | 23.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | LEU | 0 | 0.041 | 0.030 | 16.520 | -0.969 | -0.969 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | SER | 0 | 0.013 | -0.019 | 18.292 | -1.210 | -1.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | THR | 0 | -0.007 | -0.021 | 19.412 | -0.749 | -0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ALA | 0 | 0.020 | 0.000 | 16.521 | -0.633 | -0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | LEU | 0 | -0.027 | -0.012 | 13.580 | -2.292 | -2.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | GLN | 0 | -0.012 | -0.010 | 15.479 | -1.928 | -1.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ILE | 0 | 0.021 | 0.013 | 16.340 | -0.357 | -0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ALA | 0 | 0.013 | 0.016 | 11.604 | -1.589 | -1.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ASP | -1 | -0.831 | -0.927 | 12.162 | -40.480 | -40.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | LEU | 0 | -0.041 | -0.015 | 13.865 | -0.981 | -0.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | LEU | 0 | 0.012 | 0.002 | 12.210 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | LEU | 0 | 0.000 | 0.001 | 7.116 | -1.812 | -1.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ARG | 1 | 0.856 | 0.926 | 10.743 | 32.358 | 32.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | ARG | 1 | 0.824 | 0.924 | 13.864 | 33.218 | 33.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ASP | -1 | -0.743 | -0.854 | 9.927 | -53.786 | -53.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | HIS | 0 | 0.017 | -0.002 | 9.527 | -5.768 | -5.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ARG | 1 | 0.826 | 0.893 | 5.938 | 46.385 | 46.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | THR | 0 | 0.009 | -0.012 | 4.963 | -0.979 | -0.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | VAL | 0 | -0.034 | -0.021 | 7.223 | 4.554 | 4.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | LEU | 0 | 0.009 | 0.006 | 10.804 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | SER | 0 | 0.007 | -0.011 | 13.353 | 2.111 | 2.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ILE | 0 | 0.010 | 0.004 | 16.551 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | PRO | 0 | -0.025 | -0.007 | 19.634 | 0.848 | 0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | LEU | 0 | -0.010 | 0.007 | 22.457 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | PRO | 0 | 0.032 | 0.010 | 25.973 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | TRP | 0 | -0.024 | -0.019 | 28.048 | 0.931 | 0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | GLU | -1 | -0.842 | -0.904 | 29.840 | -16.810 | -16.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ALA | 0 | -0.001 | 0.008 | 29.992 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | LYS | 1 | 0.893 | 0.914 | 28.170 | 20.346 | 20.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | THR | 0 | 0.042 | 0.035 | 27.950 | -0.721 | -0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | THR | 0 | -0.027 | -0.012 | 22.718 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | THR | 0 | -0.002 | -0.011 | 22.475 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | GLN | 0 | 0.004 | -0.006 | 15.651 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | PRO | 0 | 0.016 | 0.012 | 14.435 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | GLU | -1 | -0.824 | -0.909 | 13.102 | -36.949 | -36.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | SER | 0 | -0.058 | -0.031 | 15.559 | 1.270 | 1.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | LEU | 0 | -0.059 | -0.031 | 17.848 | 1.076 | 1.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | PHE | 0 | 0.034 | 0.013 | 11.562 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | PRO | 0 | -0.003 | 0.015 | 15.889 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | SER | 0 | 0.052 | 0.026 | 14.046 | -1.050 | -1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | SER | 0 | -0.048 | -0.034 | 16.047 | 1.580 | 1.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | THR | 0 | 0.063 | 0.035 | 14.212 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | THR | 0 | 0.035 | 0.028 | 11.797 | -2.532 | -2.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | THR | 0 | 0.009 | 0.017 | 10.150 | -5.875 | -5.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | THR | 0 | 0.022 | 0.026 | 9.930 | -3.826 | -3.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | THR | 0 | 0.005 | -0.028 | 8.527 | -5.328 | -5.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | SER | 0 | -0.046 | -0.028 | 6.759 | -4.908 | -4.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | PHE | 0 | 0.042 | 0.022 | 6.792 | 1.286 | 1.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ILE | 0 | 0.005 | 0.007 | 8.759 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | SER | 0 | -0.010 | 0.005 | 12.333 | 1.752 | 1.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | LEU | 0 | -0.013 | -0.007 | 14.447 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | PRO | 0 | 0.017 | -0.002 | 17.052 | 1.392 | 1.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | GLN | 0 | 0.019 | 0.009 | 20.164 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | ARG | 1 | 0.880 | 0.932 | 21.815 | 25.525 | 25.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | PRO | 0 | -0.047 | -0.010 | 25.581 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | LEU | 0 | -0.015 | -0.021 | 29.327 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | PRO | 0 | 0.008 | 0.009 | 30.911 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | ASP | -1 | -0.863 | -0.946 | 30.430 | -19.457 | -19.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ASP | -1 | -0.888 | -0.934 | 32.827 | -15.942 | -15.942 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ALA | 0 | -0.021 | 0.007 | 36.082 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | LYS | 1 | 0.762 | 0.863 | 33.907 | 16.933 | 16.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | GLY | 0 | 0.022 | 0.006 | 36.211 | 0.554 | 0.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | PRO | 0 | -0.075 | -0.049 | 35.584 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | PHE | 0 | 0.010 | 0.000 | 34.524 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | GLN | 0 | 0.018 | 0.030 | 31.561 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | PHE | 0 | 0.008 | -0.018 | 27.230 | -0.466 | -0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | GLN | 0 | 0.044 | 0.020 | 27.458 | -0.830 | -0.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ALA | 0 | 0.043 | 0.036 | 27.852 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | VAL | 0 | 0.021 | 0.014 | 24.890 | -0.487 | -0.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | PHE | 0 | 0.023 | -0.012 | 21.047 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | GLU | -1 | -0.761 | -0.846 | 23.284 | -23.862 | -23.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | THR | 0 | -0.086 | -0.056 | 24.856 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | GLN | 0 | 0.007 | 0.005 | 20.239 | -1.551 | -1.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | LYS | 1 | 0.801 | 0.889 | 19.721 | 22.544 | 22.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | GLN | 0 | -0.023 | -0.026 | 19.296 | -1.018 | -1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ASN | 0 | -0.008 | -0.004 | 17.855 | -0.791 | -0.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | VAL | 0 | 0.033 | 0.005 | 14.923 | -2.233 | -2.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LYS | 1 | 0.917 | 0.953 | 14.379 | 26.262 | 26.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | GLU | -1 | -0.871 | -0.930 | 14.811 | -32.097 | -32.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | ALA | 0 | -0.069 | -0.030 | 11.577 | -1.982 | -1.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | VAL | 0 | 0.005 | -0.007 | 10.165 | -4.355 | -4.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | ALA | 0 | 0.028 | 0.017 | 10.255 | -3.743 | -3.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | LYS | 1 | 0.943 | 0.989 | 9.923 | 38.867 | 38.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | SER | 0 | -0.048 | -0.025 | 6.243 | -8.501 | -8.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ASP | -1 | -0.882 | -0.935 | 7.864 | -50.404 | -50.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | LEU | 0 | -0.009 | -0.006 | 5.706 | -5.368 | -5.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ALA | 0 | 0.047 | 0.025 | 7.584 | 6.017 | 6.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | GLY | 0 | 0.020 | 0.003 | 9.586 | 5.031 | 5.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | LEU | 0 | -0.059 | -0.025 | 11.107 | -3.379 | -3.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | VAL | 0 | 0.010 | 0.003 | 13.422 | 2.929 | 2.929 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | LEU | 0 | -0.032 | -0.012 | 15.569 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | ASP | -1 | -0.736 | -0.870 | 18.478 | -25.206 | -25.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | MET | 0 | -0.001 | 0.014 | 21.052 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | PHE | 0 | -0.052 | -0.027 | 24.377 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | CYS | 0 | -0.088 | -0.033 | 19.894 | 0.857 | 0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | VAL | 0 | 0.042 | 0.032 | 21.586 | -0.844 | -0.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | THR | 0 | 0.020 | -0.016 | 23.215 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | MET | 0 | -0.049 | -0.020 | 18.494 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | VAL | 0 | 0.027 | 0.018 | 19.342 | -1.659 | -1.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ASP | -1 | -0.797 | -0.873 | 20.708 | -24.996 | -24.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | VAL | 0 | -0.055 | -0.023 | 16.498 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | ALA | 0 | 0.003 | 0.006 | 16.369 | -1.055 | -1.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | LYS | 1 | 0.880 | 0.934 | 17.324 | 26.611 | 26.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | GLN | 0 | -0.018 | -0.008 | 20.337 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | LEU | 0 | -0.059 | -0.023 | 14.291 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | GLY | 0 | -0.004 | 0.013 | 15.900 | -1.588 | -1.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | VAL | 0 | -0.055 | -0.015 | 12.212 | -1.595 | -1.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | PRO | 0 | 0.022 | 0.019 | 12.719 | 2.504 | 2.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | SER | 0 | -0.003 | -0.010 | 14.832 | -0.792 | -0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | TYR | 0 | 0.043 | 0.015 | 13.686 | 1.925 | 1.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | VAL | 0 | 0.004 | 0.012 | 18.387 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | PHE | 0 | -0.018 | -0.011 | 19.137 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | PHE | 0 | 0.025 | -0.004 | 21.197 | 0.542 | 0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | THR | 0 | 0.000 | -0.027 | 23.600 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | SER | 0 | -0.060 | -0.044 | 26.004 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | SER | 0 | 0.015 | 0.002 | 29.111 | -0.610 | -0.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | ALA | 0 | 0.041 | 0.003 | 30.292 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | GLY | 0 | 0.041 | 0.014 | 31.437 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | TYR | 0 | 0.003 | -0.011 | 31.994 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | LEU | 0 | -0.015 | 0.005 | 27.832 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | SER | 0 | -0.007 | -0.002 | 31.565 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | PHE | 0 | 0.018 | -0.008 | 34.400 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | THR | 0 | -0.056 | -0.034 | 31.924 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | SER | 0 | 0.025 | -0.010 | 31.975 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | HIS | 0 | 0.014 | 0.017 | 34.152 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | LEU | 0 | -0.047 | -0.025 | 37.826 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | GLN | 0 | 0.007 | 0.002 | 34.165 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | ASP | -1 | -0.890 | -0.940 | 37.082 | -16.645 | -16.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | LEU | 0 | -0.018 | -0.020 | 38.395 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | SER | 0 | -0.015 | 0.010 | 39.828 | 0.539 | 0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | ASP | -1 | -0.799 | -0.871 | 36.306 | -17.022 | -17.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | ARG | 1 | 0.844 | 0.922 | 38.473 | 16.013 | 16.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | HIS | 0 | -0.018 | -0.003 | 41.652 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | GLY | 0 | 0.018 | 0.013 | 44.261 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | LYS | 1 | 0.869 | 0.937 | 44.896 | 13.671 | 13.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | GLU | -1 | -0.790 | -0.877 | 43.995 | -14.149 | -14.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | THR | 0 | 0.059 | 0.014 | 40.938 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | GLN | 0 | 0.022 | 0.016 | 43.675 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | GLN | 0 | -0.054 | -0.030 | 46.075 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | LEU | 0 | 0.023 | 0.011 | 44.148 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | MET | 0 | -0.072 | 0.011 | 43.653 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | ARG | 1 | 0.753 | 0.834 | 47.686 | 12.006 | 12.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | SER | 0 | 0.021 | -0.009 | 50.573 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | ASP | -1 | -0.823 | -0.865 | 53.018 | -11.610 | -11.610 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | VAL | 0 | -0.022 | -0.002 | 48.612 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | GLU | -1 | -0.917 | -0.952 | 48.798 | -12.693 | -12.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | ILE | 0 | -0.037 | -0.025 | 43.144 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | ALA | 0 | 0.043 | 0.032 | 45.029 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | VAL | 0 | -0.011 | -0.008 | 38.729 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | PRO | 0 | 0.018 | 0.003 | 36.861 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | GLY | 0 | 0.076 | 0.030 | 37.612 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | PHE | 0 | -0.079 | -0.017 | 37.752 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | THR | 0 | -0.043 | -0.033 | 41.718 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | ASN | 0 | -0.097 | -0.064 | 45.045 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | PRO | 0 | -0.003 | 0.005 | 45.379 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | VAL | 0 | 0.002 | 0.003 | 41.974 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | PRO | 0 | -0.001 | -0.004 | 45.259 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | GLY | 0 | 0.080 | 0.027 | 45.711 | -0.325 | -0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | LYS | 1 | 0.877 | 0.930 | 46.167 | 12.460 | 12.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | VAL | 0 | -0.005 | 0.000 | 42.952 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | ILE | 0 | -0.006 | 0.011 | 41.182 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | PRO | 0 | 0.003 | 0.002 | 37.250 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | GLY | 0 | 0.065 | 0.022 | 39.950 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | VAL | 0 | -0.022 | -0.021 | 36.742 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | TYR | 0 | 0.049 | 0.020 | 35.986 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | PHE | 0 | 0.026 | -0.001 | 40.972 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | ASN | 0 | -0.069 | -0.021 | 41.037 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | LYS | 1 | 0.919 | 0.925 | 40.927 | 13.251 | 13.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | ASN | 0 | 0.024 | 0.016 | 38.452 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | MET | 0 | -0.047 | -0.018 | 34.218 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | ALA | 0 | -0.007 | -0.006 | 36.284 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | GLU | -1 | -0.768 | -0.850 | 36.202 | -17.607 | -17.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | TRP | 0 | 0.015 | 0.003 | 28.402 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | LEU | 0 | -0.018 | -0.009 | 31.986 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | HIS | 0 | 0.034 | 0.019 | 32.594 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | ASP | -1 | -0.759 | -0.871 | 30.438 | -20.689 | -20.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | CYS | 0 | -0.085 | -0.042 | 28.288 | -0.957 | -0.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | ALA | 0 | 0.022 | 0.006 | 28.376 | -0.702 | -0.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | ARG | 1 | 0.667 | 0.766 | 30.062 | 17.812 | 17.812 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | ARG | 1 | 0.824 | 0.886 | 25.300 | 22.146 | 22.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | PHE | 0 | 0.001 | -0.013 | 25.035 | -1.063 | -1.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | ARG | 1 | 0.865 | 0.929 | 25.344 | 18.220 | 18.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | GLU | -1 | -0.905 | -0.937 | 24.346 | -24.394 | -24.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | THR | 0 | -0.090 | -0.034 | 20.804 | -1.146 | -1.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | ASN | 0 | 0.021 | 0.002 | 18.337 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | GLY | 0 | 0.015 | 0.012 | 20.490 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | ILE | 0 | -0.024 | -0.011 | 20.752 | -0.930 | -0.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | LEU | 0 | 0.006 | 0.019 | 17.198 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | VAL | 0 | 0.014 | -0.001 | 21.909 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | ASN | 0 | 0.014 | 0.007 | 24.493 | -0.348 | -0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | THR | 0 | -0.007 | -0.042 | 25.652 | 1.020 | 1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | PHE | 0 | 0.034 | 0.024 | 27.275 | -0.841 | -0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | SER | 0 | 0.005 | -0.017 | 29.574 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | GLU | -1 | -0.756 | -0.846 | 31.476 | -19.590 | -19.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | LEU | 0 | -0.077 | -0.017 | 32.877 | 0.718 | 0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | GLU | -1 | -0.690 | -0.799 | 32.272 | -18.901 | -18.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | SER | 0 | 0.046 | 0.036 | 34.821 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | GLN | 0 | 0.073 | 0.058 | 35.705 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | VAL | 0 | -0.008 | -0.008 | 33.495 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | MET | 0 | -0.031 | -0.016 | 28.039 | -0.484 | -0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | ASP | -1 | -0.884 | -0.926 | 32.312 | -18.255 | -18.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | SER | 0 | 0.001 | -0.004 | 34.738 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | PHE | 0 | -0.011 | -0.024 | 30.011 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | SER | 0 | -0.043 | -0.008 | 30.572 | -0.820 | -0.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | ASP | -1 | -0.901 | -0.947 | 31.631 | -17.760 | -17.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | ALA | 0 | -0.028 | -0.015 | 32.514 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | THR | 0 | -0.025 | -0.027 | 26.971 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | ALA | 0 | -0.031 | -0.011 | 29.763 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | ALA | 0 | -0.051 | -0.024 | 31.484 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | SER | 0 | -0.054 | -0.029 | 29.979 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | GLN | 0 | -0.057 | -0.027 | 30.955 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | PHE | 0 | -0.037 | -0.030 | 28.401 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | PRO | 0 | 0.004 | 0.021 | 24.012 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | ALA | 0 | 0.040 | 0.025 | 23.141 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | VAL | 0 | 0.003 | 0.005 | 23.816 | -1.104 | -1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | TYR | 0 | -0.035 | -0.020 | 21.020 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | ALA | 0 | 0.007 | 0.004 | 24.265 | -0.319 | -0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | VAL | 0 | 0.002 | -0.019 | 20.867 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | GLY | 0 | -0.002 | 0.014 | 23.022 | -0.755 | -0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | PRO | 0 | -0.014 | -0.010 | 25.283 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | ILE | 0 | -0.035 | 0.001 | 20.818 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | LEU | 0 | 0.028 | 0.010 | 23.886 | 0.756 | 0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | SER | 0 | 0.011 | 0.002 | 24.177 | -1.064 | -1.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | LEU | 0 | -0.034 | -0.014 | 25.301 | 0.747 | 0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | ASN | 0 | -0.022 | -0.031 | 25.158 | -0.855 | -0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | LYS | 1 | 0.892 | 0.933 | 27.267 | 19.141 | 19.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | ASN | 0 | -0.049 | -0.015 | 29.141 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | THR | 0 | 0.057 | 0.023 | 31.465 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | SER | 0 | -0.087 | -0.036 | 31.616 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | ALA | 0 | 0.034 | 0.042 | 33.957 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | ALA | 0 | -0.010 | 0.000 | 32.107 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | SER | 0 | -0.026 | -0.024 | 33.363 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | SER | 0 | 0.063 | 0.021 | 35.390 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 258 | GLU | 0 | 0.009 | 0.003 | 35.074 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 259 | SER | 0 | -0.021 | 0.005 | 33.088 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 260 | GLN | 0 | 0.006 | 0.008 | 35.140 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 261 | SER | 0 | 0.031 | 0.017 | 38.373 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 262 | GLY | 0 | 0.019 | -0.012 | 37.052 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 263 | ASP | -1 | -0.830 | -0.937 | 36.614 | -16.488 | -16.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 264 | GLU | -1 | -0.958 | -0.984 | 39.072 | -13.579 | -13.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 265 | ILE | 0 | -0.008 | 0.000 | 40.753 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 266 | LEU | 0 | -0.028 | -0.012 | 36.177 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 267 | LYS | 1 | 0.965 | 0.980 | 40.874 | 13.872 | 13.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 268 | TRP | 0 | -0.022 | 0.005 | 43.669 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 269 | LEU | 0 | 0.028 | 0.003 | 41.309 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 270 | ASP | -1 | -0.895 | -0.946 | 42.479 | -14.410 | -14.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 271 | GLN | 0 | -0.095 | -0.034 | 45.142 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 272 | GLN | 0 | -0.023 | 0.007 | 47.680 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 273 | PRO | 0 | -0.016 | -0.008 | 48.347 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 274 | PRO | 0 | 0.022 | 0.020 | 46.647 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 275 | SER | 0 | -0.058 | -0.046 | 45.463 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 276 | SER | 0 | -0.030 | -0.031 | 46.863 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 277 | VAL | 0 | -0.007 | 0.006 | 45.661 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 278 | VAL | 0 | -0.003 | -0.001 | 45.791 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 279 | PHE | 0 | 0.026 | 0.009 | 37.666 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 280 | LEU | 0 | -0.002 | 0.000 | 43.128 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 281 | CYS | 0 | -0.015 | 0.002 | 36.789 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 282 | PHE | 0 | 0.049 | 0.009 | 39.312 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 283 | GLY | 0 | 0.070 | 0.041 | 34.926 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 284 | SER | 0 | -0.048 | -0.041 | 31.375 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 285 | LYS | 1 | 0.947 | 0.953 | 32.823 | 18.214 | 18.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 286 | GLY | 0 | 0.048 | 0.046 | 36.209 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 287 | SER | 0 | -0.077 | -0.039 | 39.275 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 288 | LEU | 0 | 0.017 | 0.018 | 42.303 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 289 | ASN | 0 | 0.049 | 0.043 | 46.073 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 290 | PRO | 0 | 0.049 | 0.003 | 49.129 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 291 | ASP | -1 | -0.877 | -0.927 | 52.071 | -11.696 | -11.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 292 | GLN | 0 | 0.037 | 0.002 | 48.404 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 293 | ALA | 0 | -0.008 | 0.000 | 49.545 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 294 | ARG | 1 | 0.918 | 0.955 | 50.916 | 11.218 | 11.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 295 | GLU | -1 | -0.827 | -0.903 | 53.517 | -10.860 | -10.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 296 | ILE | 0 | -0.013 | -0.018 | 47.645 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 297 | ALA | 0 | -0.005 | 0.006 | 51.846 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 298 | HIS | 0 | 0.044 | 0.016 | 53.689 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 299 | ALA | 0 | -0.013 | -0.008 | 53.442 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 300 | LEU | 0 | -0.048 | -0.020 | 49.274 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 301 | GLU | -1 | -0.772 | -0.856 | 53.575 | -10.486 | -10.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 302 | ARG | 1 | 0.844 | 0.911 | 56.842 | 10.469 | 10.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 303 | SER | 0 | -0.075 | -0.036 | 54.220 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 304 | GLY | 0 | -0.014 | -0.005 | 56.533 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 305 | HIS | 0 | -0.050 | -0.024 | 51.445 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 306 | ARG | 1 | 0.941 | 0.972 | 49.933 | 11.899 | 11.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 307 | PHE | 0 | 0.001 | -0.007 | 47.689 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 308 | VAL | 0 | 0.013 | 0.013 | 42.158 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 309 | TRP | 0 | -0.019 | -0.017 | 43.993 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 310 | SER | 0 | -0.062 | -0.040 | 40.081 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 311 | LEU | 0 | -0.006 | -0.004 | 42.292 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 312 | ARG | 1 | 0.855 | 0.913 | 36.082 | 16.091 | 16.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 313 | GLN | 0 | 0.054 | 0.030 | 42.586 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 314 | PRO | 0 | -0.012 | -0.013 | 42.390 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 315 | SER | 0 | 0.000 | 0.012 | 40.139 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 316 | PRO | 0 | 0.026 | 0.014 | 42.285 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 317 | LYS | 1 | 0.911 | 0.940 | 43.603 | 13.026 | 13.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 318 | GLY | 0 | 0.087 | 0.036 | 41.062 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 319 | LYS | 1 | 0.862 | 0.918 | 41.006 | 14.216 | 14.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 320 | PHE | 0 | -0.062 | -0.039 | 35.998 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 321 | GLU | -1 | -0.836 | -0.890 | 35.493 | -17.364 | -17.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 322 | LYS | 1 | 0.876 | 0.934 | 33.036 | 17.554 | 17.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 323 | PRO | 0 | -0.012 | 0.007 | 36.130 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 324 | ILE | 0 | 0.018 | 0.016 | 38.175 | -0.496 | -0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 325 | GLU | -1 | -0.868 | -0.939 | 39.667 | -15.119 | -15.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 326 | TYR | 0 | -0.021 | -0.045 | 42.891 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 327 | ASP | -1 | -0.926 | -0.951 | 46.726 | -12.868 | -12.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 328 | ASN | 0 | 0.004 | -0.003 | 48.464 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 329 | ILE | 0 | -0.004 | -0.016 | 48.227 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 330 | GLU | -1 | -0.927 | -0.962 | 51.227 | -11.055 | -11.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 331 | ASP | -1 | -0.898 | -0.945 | 54.914 | -10.609 | -10.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 332 | VAL | 0 | -0.117 | -0.036 | 50.764 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 333 | LEU | 0 | -0.013 | -0.007 | 50.744 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 334 | PRO | 0 | -0.021 | -0.016 | 54.782 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 335 | GLU | -1 | -0.830 | -0.914 | 58.226 | -10.211 | -10.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 336 | GLY | 0 | 0.072 | 0.048 | 60.109 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 337 | PHE | 0 | -0.035 | -0.019 | 52.080 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 338 | LEU | 0 | -0.015 | 0.000 | 51.931 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 339 | ASP | -1 | -0.869 | -0.935 | 55.381 | -10.609 | -10.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 340 | ARG | 1 | 0.692 | 0.792 | 58.431 | 10.354 | 10.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 341 | THR | 0 | -0.051 | -0.043 | 53.955 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 342 | ALA | 0 | 0.053 | 0.046 | 54.036 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 343 | GLU | -1 | -0.912 | -0.952 | 53.761 | -11.555 | -11.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 344 | MET | 0 | -0.112 | -0.025 | 53.567 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 345 | GLY | 0 | 0.054 | -0.002 | 49.774 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 346 | ARG | 1 | 0.773 | 0.891 | 46.234 | 12.373 | 12.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 347 | VAL | 0 | 0.029 | 0.013 | 46.494 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 348 | ILE | 0 | 0.016 | 0.013 | 40.282 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 349 | GLY | 0 | 0.094 | 0.054 | 41.179 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 350 | TRP | 0 | -0.096 | -0.047 | 31.328 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 351 | ALA | 0 | 0.049 | 0.024 | 36.293 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 352 | PRO | 0 | -0.019 | 0.014 | 33.695 | -0.499 | -0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 353 | GLN | 0 | -0.001 | -0.017 | 33.380 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 354 | VAL | 0 | -0.006 | -0.006 | 29.420 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 355 | GLU | -1 | -0.780 | -0.887 | 31.566 | -18.831 | -18.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 356 | ILE | 0 | 0.008 | 0.008 | 34.590 | 0.423 | 0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 357 | LEU | 0 | -0.048 | -0.016 | 34.710 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 358 | GLY | 0 | 0.014 | -0.001 | 35.356 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 359 | HIS | 0 | -0.030 | -0.017 | 36.270 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 360 | PRO | 0 | 0.009 | 0.001 | 39.527 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 361 | ALA | 0 | 0.019 | 0.021 | 42.359 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 362 | THR | 0 | -0.059 | -0.046 | 40.665 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 363 | GLY | 0 | 0.021 | 0.018 | 42.892 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 364 | GLY | 0 | 0.014 | -0.008 | 43.901 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 365 | PHE | 0 | -0.031 | -0.008 | 36.505 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 366 | VAL | 0 | 0.022 | 0.015 | 42.293 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 367 | SER | 0 | 0.027 | 0.016 | 37.986 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 368 | HIS | 0 | -0.021 | -0.021 | 35.164 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 369 | CYS | 0 | 0.010 | 0.008 | 37.518 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 370 | GLY | 0 | 0.040 | 0.025 | 34.287 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 371 | TRP | 0 | -0.015 | -0.001 | 29.224 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 372 | ASN | 0 | 0.039 | 0.011 | 26.815 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 373 | SER | 0 | 0.015 | 0.003 | 30.111 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 374 | THR | 0 | 0.006 | -0.004 | 33.447 | 0.631 | 0.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 375 | LEU | 0 | -0.006 | 0.002 | 28.276 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 376 | GLU | -1 | -0.877 | -0.939 | 30.025 | -19.539 | -19.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 377 | SER | 0 | -0.017 | -0.006 | 32.426 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 378 | LEU | 0 | 0.043 | 0.021 | 34.419 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 379 | TRP | 0 | 0.012 | 0.024 | 27.927 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 380 | TYR | 0 | -0.009 | 0.003 | 31.598 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 381 | GLY | 0 | 0.006 | 0.018 | 36.075 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 382 | VAL | 0 | -0.028 | 0.001 | 38.552 | 0.492 | 0.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 383 | PRO | 0 | -0.005 | -0.006 | 39.981 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 384 | ILE | 0 | 0.021 | 0.014 | 37.739 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 385 | ALA | 0 | -0.014 | -0.004 | 42.269 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 386 | THR | 0 | -0.024 | -0.034 | 41.420 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 387 | TRP | 0 | 0.050 | 0.007 | 42.767 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 388 | PRO | 0 | -0.037 | 0.005 | 41.122 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 389 | MET | 0 | 0.026 | 0.018 | 40.346 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 390 | TYR | 0 | 0.017 | -0.004 | 34.116 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 391 | ALA | 0 | -0.038 | -0.032 | 34.573 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 392 | GLU | -1 | -0.776 | -0.872 | 33.027 | -18.166 | -18.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 393 | GLN | 0 | 0.035 | 0.036 | 35.635 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 394 | HIS | 1 | 0.829 | 0.922 | 38.321 | 14.719 | 14.719 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 395 | PHE | 0 | 0.038 | 0.034 | 36.439 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 396 | ASN | 0 | -0.033 | -0.027 | 34.203 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 397 | ALA | 0 | 0.033 | -0.001 | 38.184 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 398 | PHE | 0 | -0.016 | 0.001 | 41.546 | 0.236 | 0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 399 | GLU | 0 | 0.000 | -0.025 | 35.659 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 400 | MET | 0 | 0.006 | -0.010 | 37.696 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 401 | GLY | 0 | -0.023 | -0.003 | 40.784 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 402 | VAL | 0 | -0.051 | -0.033 | 44.629 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 403 | GLU | -1 | -0.777 | -0.860 | 40.946 | -14.699 | -14.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 404 | LEU | 0 | -0.025 | -0.012 | 37.787 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 405 | GLY | 0 | -0.008 | 0.015 | 42.333 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 406 | LEU | 0 | -0.033 | -0.028 | 38.798 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 407 | ALA | 0 | -0.026 | -0.014 | 41.926 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 408 | VAL | 0 | 0.013 | 0.010 | 43.983 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 409 | GLY | 0 | 0.034 | 0.030 | 45.734 | -0.330 | -0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 410 | ILE | 0 | -0.046 | -0.018 | 46.701 | 0.312 | 0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 411 | SER | 0 | -0.067 | -0.069 | 49.157 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 412 | SER | 0 | -0.022 | 0.001 | 48.090 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 413 | GLU | -1 | -0.897 | -0.951 | 49.797 | -11.817 | -11.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 414 | SER | 0 | -0.013 | -0.013 | 50.776 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 415 | SER | 0 | -0.023 | -0.011 | 46.187 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 416 | ILE | 0 | -0.043 | -0.029 | 44.062 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 417 | GLU | -1 | -0.824 | -0.925 | 45.386 | -13.881 | -13.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 418 | GLU | -1 | -0.856 | -0.917 | 43.984 | -14.145 | -14.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 419 | GLY | 0 | -0.053 | -0.021 | 46.894 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 420 | VAL | 0 | -0.060 | -0.022 | 49.860 | 0.310 | 0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 421 | ILE | 0 | -0.001 | 0.005 | 50.083 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 422 | VAL | 0 | -0.043 | -0.025 | 49.835 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 423 | SER | 0 | 0.008 | -0.009 | 52.829 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 424 | ALA | 0 | 0.053 | 0.015 | 55.080 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 425 | GLU | -1 | -0.862 | -0.922 | 56.033 | -10.702 | -10.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 426 | LYS | 1 | 0.908 | 0.958 | 53.979 | 11.258 | 11.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 427 | ILE | 0 | 0.020 | 0.012 | 50.392 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 428 | GLU | -1 | -0.844 | -0.914 | 52.263 | -10.875 | -10.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 429 | GLU | -1 | -0.915 | -0.936 | 54.736 | -11.390 | -11.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 430 | GLY | 0 | 0.016 | 0.005 | 50.790 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 431 | ILE | 0 | 0.019 | 0.009 | 49.921 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 432 | ARG | 1 | 0.924 | 0.959 | 51.397 | 10.727 | 10.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 433 | LYS | 1 | 0.849 | 0.927 | 51.596 | 11.813 | 11.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 434 | LEU | 0 | -0.023 | -0.003 | 45.222 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 435 | MET | 0 | -0.027 | 0.009 | 48.114 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 436 | GLY | 0 | 0.034 | 0.038 | 51.161 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 437 | GLY | 0 | -0.001 | -0.004 | 53.919 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 438 | GLY | 0 | -0.040 | -0.023 | 54.822 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 439 | GLY | 0 | 0.011 | -0.002 | 54.610 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 440 | GLY | 0 | 0.024 | -0.003 | 54.730 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 441 | GLY | 0 | -0.004 | 0.012 | 51.721 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 442 | GLY | 0 | 0.036 | 0.014 | 50.882 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 443 | GLY | 0 | 0.008 | 0.004 | 51.340 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 444 | GLY | 0 | -0.009 | -0.006 | 50.089 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 445 | GLU | -1 | -0.954 | -0.983 | 49.308 | -12.731 | -12.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 446 | VAL | 0 | 0.032 | 0.021 | 45.380 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 447 | ARG | 1 | 0.821 | 0.903 | 45.169 | 12.970 | 12.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 448 | LYS | 1 | 0.932 | 0.964 | 44.632 | 12.437 | 12.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 449 | LEU | 0 | 0.013 | 0.014 | 43.775 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 450 | VAL | 0 | 0.022 | 0.015 | 39.885 | -0.448 | -0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 451 | LYS | 1 | 0.930 | 0.962 | 39.882 | 14.497 | 14.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 452 | ALA | 0 | -0.023 | -0.013 | 40.174 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 453 | LYS | 1 | 0.868 | 0.906 | 36.583 | 16.309 | 16.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 454 | SER | 0 | -0.032 | -0.011 | 35.825 | -0.585 | -0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 455 | GLU | -1 | -0.883 | -0.938 | 34.762 | -17.597 | -17.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 456 | GLU | -1 | -0.838 | -0.911 | 34.567 | -17.344 | -17.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 457 | SER | 0 | -0.040 | -0.023 | 31.699 | -0.807 | -0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 458 | ARG | 1 | 0.840 | 0.908 | 30.119 | 17.889 | 17.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 459 | LYS | 1 | 0.877 | 0.928 | 29.671 | 16.618 | 16.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 460 | SER | 0 | -0.006 | 0.004 | 28.913 | -0.735 | -0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 461 | VAL | 0 | 0.001 | -0.004 | 24.664 | -0.884 | -0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 462 | MET | 0 | -0.065 | -0.022 | 24.684 | -0.876 | -0.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 463 | GLU | -1 | -0.902 | -0.963 | 25.216 | -24.367 | -24.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 464 | GLY | 0 | -0.032 | -0.013 | 25.956 | 0.870 | 0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 465 | GLY | 0 | 0.014 | 0.026 | 27.596 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 466 | SER | 0 | -0.007 | -0.036 | 26.789 | -1.202 | -1.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 467 | SER | 0 | 0.009 | -0.001 | 24.817 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 468 | PHE | 0 | -0.049 | -0.015 | 22.433 | -1.757 | -1.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 469 | THR | 0 | 0.001 | -0.021 | 21.890 | -1.549 | -1.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 470 | SER | 0 | -0.033 | -0.022 | 22.285 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 471 | LEU | 0 | 0.016 | 0.004 | 17.382 | -0.909 | -0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 472 | ASN | 0 | -0.004 | 0.008 | 17.659 | -2.718 | -2.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 473 | ARG | 1 | 0.986 | 0.998 | 17.442 | 24.533 | 24.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 474 | PHE | 0 | 0.015 | 0.011 | 14.803 | -0.723 | -0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 475 | ILE | 0 | -0.013 | -0.010 | 12.189 | -1.824 | -1.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 476 | ASP | -1 | -0.924 | -0.972 | 13.650 | -37.465 | -37.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 477 | GLU | -1 | -0.892 | -0.932 | 15.291 | -31.558 | -31.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 478 | VAL | 0 | -0.055 | -0.023 | 11.119 | -1.376 | -1.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 479 | MET | 0 | -0.134 | -0.065 | 6.800 | -5.971 | -5.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 480 | LYS | 0 | -0.134 | -0.056 | 10.773 | -14.066 | -14.066 | 0.000 | 0.000 | 0.000 | 0.000 |