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: 2MQ3R
Calculation Name: 4LIH-B-Xray547
Preferred Name:
Target Type:
Ligand Name: 2-(n-morpholino)-ethanesulfonic acid | 1,2-ethanediol
Ligand 3-letter code: MES | EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4LIH
Chain ID: B
UniProt ID: B4E926
Base Structure: X-ray
Registration Date: 2025-10-05
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 | 493 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9079546.546349 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8896091.869364 |
| FMO2-HF: Total energy | -183454.676986 |
| FMO2-MP2: Total energy | -183992.510087 |
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:4:LEU)
Summations of interaction energy for
fragment #1(A:4:LEU)
| 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. |
| -205.687 | -195.416 | 16.7 | -10.337 | -16.635 | -0.082 |
Interaction energy analysis for fragmet #1(A:4:LEU)
| 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 | 6 | LEU | 0 | 0.059 | 0.031 | 3.289 | -3.305 | -1.229 | 0.034 | -1.039 | -1.071 | -0.002 |
| 5 | A | 8 | ASP | -1 | -0.823 | -0.888 | 2.129 | -74.904 | -72.951 | 8.249 | -5.089 | -5.114 | -0.047 |
| 6 | A | 9 | TRP | 0 | 0.039 | 0.005 | 2.786 | -4.333 | 0.658 | 4.145 | -2.471 | -6.665 | -0.033 |
| 7 | A | 10 | GLN | 0 | 0.021 | 0.013 | 4.360 | 4.152 | 4.229 | 0.000 | -0.017 | -0.060 | 0.000 |
| 9 | A | 12 | LYS | 1 | 0.781 | 0.870 | 2.172 | 45.254 | 44.620 | 4.125 | -0.909 | -2.582 | 0.006 |
| 96 | A | 99 | ASP | -1 | -0.787 | -0.882 | 3.216 | -51.217 | -49.640 | 0.148 | -0.758 | -0.966 | -0.006 |
| 333 | A | 336 | PRO | 0 | -0.045 | -0.043 | 4.338 | 0.737 | 0.968 | -0.001 | -0.054 | -0.177 | 0.000 |
| 4 | A | 7 | ALA | 0 | 0.020 | 0.015 | 6.055 | 2.308 | 2.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 11 | HIS | 0 | 0.005 | 0.010 | 6.224 | 2.585 | 2.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 13 | ALA | 0 | 0.014 | 0.008 | 6.065 | 2.052 | 2.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 14 | ALA | 0 | -0.036 | -0.019 | 8.948 | 1.852 | 1.852 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 15 | SER | 0 | -0.072 | -0.033 | 9.094 | 1.797 | 1.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 16 | LEU | 0 | -0.029 | -0.005 | 9.232 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 17 | GLU | -1 | -0.943 | -0.973 | 11.583 | -14.504 | -14.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 18 | ILE | 0 | -0.046 | -0.020 | 13.845 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 19 | GLU | -1 | -0.790 | -0.857 | 16.160 | -11.546 | -11.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 20 | GLY | 0 | 0.052 | 0.023 | 19.135 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 21 | ARG | 1 | 0.762 | 0.851 | 21.780 | 11.764 | 11.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 22 | ALA | 0 | 0.037 | 0.016 | 23.640 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 23 | PHE | 0 | -0.010 | -0.002 | 23.802 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 24 | ILE | 0 | 0.009 | 0.003 | 25.997 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 25 | ASP | -1 | -0.799 | -0.902 | 29.713 | -8.444 | -8.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 26 | GLY | 0 | 0.020 | 0.010 | 29.045 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 27 | ALA | 0 | -0.037 | 0.000 | 27.974 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 28 | SER | 0 | 0.014 | 0.005 | 23.883 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 29 | ARG | 1 | 0.809 | 0.912 | 26.060 | 9.152 | 9.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 30 | ASP | -1 | -0.847 | -0.928 | 28.005 | -10.234 | -10.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 31 | ALA | 0 | 0.002 | 0.008 | 29.590 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 32 | HIS | 0 | -0.018 | -0.027 | 31.745 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 33 | GLY | 0 | -0.057 | -0.033 | 35.489 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 34 | GLY | 0 | -0.007 | 0.004 | 32.650 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 35 | ARG | 1 | 0.764 | 0.883 | 32.189 | 8.767 | 8.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 36 | THR | 0 | 0.007 | -0.007 | 27.313 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 37 | PHE | 0 | -0.021 | -0.006 | 23.848 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 38 | ASP | -1 | -0.825 | -0.904 | 24.534 | -11.223 | -11.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 39 | CYS | 0 | -0.036 | 0.002 | 19.188 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 40 | VAL | 0 | -0.024 | -0.022 | 20.633 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 41 | SER | 0 | 0.018 | -0.005 | 15.638 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 42 | PRO | 0 | -0.024 | -0.001 | 17.379 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 43 | ILE | 0 | -0.027 | -0.012 | 12.738 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 44 | ASP | -1 | -0.822 | -0.924 | 16.957 | -16.440 | -16.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 45 | GLY | 0 | 0.030 | 0.036 | 19.086 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 46 | ARG | 1 | 0.840 | 0.924 | 16.328 | 14.955 | 14.955 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 47 | VAL | 0 | -0.028 | -0.011 | 19.191 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 48 | LEU | 0 | -0.023 | -0.008 | 14.674 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 49 | ALA | 0 | 0.043 | 0.013 | 18.031 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 50 | LYS | 1 | 0.828 | 0.909 | 20.420 | 10.981 | 10.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 51 | VAL | 0 | 0.008 | -0.004 | 21.605 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 52 | ALA | 0 | 0.002 | -0.001 | 24.329 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 53 | ASP | -1 | -0.847 | -0.926 | 27.390 | -9.615 | -9.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 54 | CYS | 0 | -0.045 | -0.021 | 29.100 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 55 | GLY | 0 | -0.025 | -0.033 | 31.883 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 56 | GLU | -1 | -0.842 | -0.910 | 35.467 | -7.417 | -7.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 57 | ALA | 0 | -0.006 | 0.000 | 37.599 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 58 | ASP | -1 | -0.754 | -0.870 | 32.458 | -8.689 | -8.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 59 | VAL | 0 | 0.007 | 0.003 | 34.069 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 60 | ASN | 0 | -0.009 | -0.013 | 35.300 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 61 | ALA | 0 | -0.031 | -0.006 | 35.016 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 62 | ALA | 0 | 0.010 | 0.000 | 32.286 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 63 | VAL | 0 | 0.001 | 0.000 | 33.984 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 64 | ALA | 0 | 0.008 | 0.009 | 36.842 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 65 | ALA | 0 | -0.044 | -0.017 | 34.623 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 66 | ALA | 0 | 0.020 | 0.012 | 34.327 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 67 | ARG | 1 | 0.788 | 0.864 | 35.838 | 7.275 | 7.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 68 | ARG | 1 | 0.829 | 0.897 | 35.037 | 8.207 | 8.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 69 | ALA | 0 | -0.047 | -0.027 | 35.418 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 70 | PHE | 0 | -0.034 | -0.005 | 37.444 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 71 | ASP | -1 | -0.860 | -0.945 | 38.825 | -6.994 | -6.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 72 | ALA | 0 | -0.069 | -0.030 | 39.966 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 73 | GLY | 0 | 0.005 | 0.005 | 40.202 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 74 | VAL | 0 | -0.053 | -0.030 | 35.484 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 75 | TRP | 0 | -0.006 | -0.009 | 28.954 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 76 | ALA | 0 | 0.040 | 0.017 | 35.084 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 77 | GLY | 0 | -0.008 | 0.003 | 37.578 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 78 | LEU | 0 | -0.057 | -0.010 | 33.241 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 79 | ASN | 0 | 0.013 | -0.007 | 36.644 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 80 | PRO | 0 | 0.058 | 0.018 | 34.665 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 81 | ARG | 1 | 0.947 | 0.965 | 32.572 | 8.313 | 8.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 82 | ALA | 0 | -0.021 | 0.004 | 31.391 | -0.256 | -0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 83 | ARG | 1 | 0.894 | 0.955 | 30.494 | 8.483 | 8.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 84 | LYS | 1 | 0.851 | 0.917 | 27.857 | 9.442 | 9.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 85 | ALA | 0 | -0.014 | -0.006 | 26.786 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 86 | VAL | 0 | 0.021 | 0.019 | 25.611 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 87 | LEU | 0 | 0.011 | 0.006 | 24.504 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 88 | LEU | 0 | 0.011 | 0.001 | 22.453 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 89 | ARG | 1 | 0.784 | 0.878 | 17.955 | 13.730 | 13.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 90 | TRP | 0 | -0.007 | -0.010 | 19.992 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 91 | ALA | 0 | 0.002 | 0.004 | 18.359 | -0.695 | -0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 92 | ALA | 0 | 0.007 | 0.001 | 16.574 | -1.027 | -1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 93 | LEU | 0 | 0.008 | 0.010 | 15.309 | -1.129 | -1.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 94 | MET | 0 | -0.011 | -0.003 | 14.677 | -1.015 | -1.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 95 | ARG | 1 | 0.757 | 0.842 | 12.007 | 16.599 | 16.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 96 | GLU | -1 | -0.822 | -0.887 | 10.691 | -18.109 | -18.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 97 | HIS | 1 | 0.832 | 0.920 | 10.406 | 17.219 | 17.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 98 | LEU | 0 | 0.053 | 0.044 | 6.841 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 100 | GLU | -1 | -0.841 | -0.885 | 5.996 | -20.054 | -20.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 101 | LEU | 0 | -0.012 | -0.013 | 8.562 | 0.864 | 0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 102 | SER | 0 | 0.011 | -0.022 | 7.154 | 1.283 | 1.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 103 | LEU | 0 | -0.002 | 0.007 | 5.558 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 104 | LEU | 0 | -0.013 | -0.007 | 7.956 | 1.502 | 1.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 105 | GLU | -1 | -0.721 | -0.856 | 11.601 | -16.472 | -16.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 106 | THR | 0 | -0.057 | -0.034 | 9.322 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 107 | LEU | 0 | -0.036 | -0.014 | 10.070 | 0.863 | 0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 108 | ASP | -1 | -0.796 | -0.904 | 12.888 | -14.044 | -14.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 109 | ALA | 0 | 0.019 | 0.003 | 15.585 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 110 | GLY | 0 | 0.014 | 0.011 | 15.410 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 111 | LYS | 1 | 0.805 | 0.901 | 14.099 | 17.711 | 17.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 112 | PRO | 0 | 0.059 | 0.023 | 11.422 | -1.411 | -1.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 113 | ILE | 0 | -0.007 | 0.013 | 5.393 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 114 | GLY | 0 | 0.016 | 0.028 | 7.638 | -2.445 | -2.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 115 | ASP | -1 | -0.821 | -0.902 | 8.776 | -21.043 | -21.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 116 | THR | 0 | -0.023 | -0.027 | 9.772 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 117 | THR | 0 | -0.058 | -0.056 | 5.191 | 0.590 | 0.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 118 | THR | 0 | -0.071 | -0.052 | 8.469 | 1.419 | 1.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 119 | VAL | 0 | 0.000 | 0.004 | 11.118 | 1.881 | 1.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 120 | ASP | -1 | -0.832 | -0.913 | 13.603 | -18.006 | -18.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 121 | VAL | 0 | 0.026 | 0.010 | 11.147 | 1.377 | 1.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 122 | PRO | 0 | -0.023 | -0.008 | 11.311 | 1.337 | 1.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 123 | GLY | 0 | 0.046 | 0.021 | 13.939 | 1.150 | 1.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 124 | ALA | 0 | -0.022 | -0.012 | 16.533 | 1.082 | 1.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 125 | ALA | 0 | 0.025 | 0.006 | 15.817 | 0.880 | 0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 126 | TYR | 0 | 0.025 | 0.021 | 17.688 | 0.921 | 0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 127 | CYS | 0 | -0.095 | -0.033 | 19.607 | 1.006 | 1.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 128 | VAL | 0 | 0.006 | -0.005 | 21.017 | 0.727 | 0.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 129 | GLU | -1 | -0.770 | -0.860 | 18.353 | -15.260 | -15.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 130 | TRP | 0 | 0.022 | 0.016 | 22.832 | 0.684 | 0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 131 | PHE | 0 | 0.000 | -0.024 | 25.380 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 132 | ALA | 0 | -0.012 | 0.001 | 25.568 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 133 | GLU | -1 | -0.977 | -0.998 | 25.151 | -11.404 | -11.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 134 | ALA | 0 | 0.005 | 0.009 | 28.445 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 135 | ILE | 0 | -0.049 | -0.006 | 29.922 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 136 | ASP | -1 | -0.828 | -0.912 | 33.009 | -8.993 | -8.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 137 | LYS | 1 | 0.793 | 0.888 | 31.373 | 9.620 | 9.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 138 | VAL | 0 | -0.005 | 0.005 | 35.510 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 139 | GLY | 0 | 0.010 | -0.003 | 38.069 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 140 | GLY | 0 | -0.026 | -0.002 | 41.030 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 141 | GLU | -1 | -0.951 | -0.971 | 44.400 | -6.634 | -6.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 142 | VAL | 0 | -0.020 | -0.020 | 47.542 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 143 | ALA | 0 | -0.001 | 0.000 | 50.959 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 144 | PRO | 0 | -0.019 | -0.011 | 53.032 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 145 | ALA | 0 | -0.005 | -0.001 | 55.966 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 146 | ASP | -1 | -0.851 | -0.926 | 58.675 | -4.987 | -4.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 147 | HIS | 0 | -0.019 | -0.022 | 61.290 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 148 | HIS | 0 | -0.038 | -0.009 | 62.598 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 149 | LEU | 0 | -0.002 | -0.006 | 59.043 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 150 | VAL | 0 | 0.006 | 0.010 | 54.364 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 151 | GLY | 0 | 0.009 | 0.008 | 55.143 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 152 | LEU | 0 | -0.016 | -0.008 | 49.932 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 153 | VAL | 0 | 0.029 | 0.023 | 46.852 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 154 | THR | 0 | -0.018 | -0.016 | 45.002 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 155 | ARG | 1 | 0.942 | 0.964 | 39.654 | 7.670 | 7.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 156 | GLU | -1 | -0.811 | -0.878 | 41.338 | -6.783 | -6.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 157 | PRO | 0 | -0.025 | -0.010 | 37.115 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 158 | VAL | 0 | -0.024 | -0.018 | 37.605 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 159 | GLY | 0 | 0.040 | 0.030 | 38.456 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 160 | VAL | 0 | -0.045 | -0.027 | 35.962 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 161 | VAL | 0 | -0.012 | -0.015 | 32.438 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 162 | ALA | 0 | 0.010 | 0.004 | 32.759 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 163 | ALA | 0 | 0.001 | -0.005 | 28.338 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 164 | VAL | 0 | -0.025 | -0.013 | 28.937 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 165 | VAL | 0 | 0.014 | 0.007 | 23.916 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 166 | PRO | 0 | -0.014 | -0.006 | 24.043 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 167 | TRP | 0 | 0.048 | -0.002 | 21.668 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 168 | ASN | 0 | -0.032 | -0.013 | 20.247 | -0.526 | -0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 169 | PHE | 0 | 0.029 | 0.008 | 18.511 | -0.690 | -0.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 170 | PRO | 0 | -0.009 | 0.020 | 17.567 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 171 | ILE | 0 | 0.001 | -0.012 | 14.824 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 172 | LEU | 0 | -0.001 | 0.009 | 18.065 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 173 | MET | 0 | 0.001 | -0.008 | 19.602 | 0.636 | 0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 174 | ALA | 0 | -0.024 | -0.008 | 21.303 | 0.654 | 0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 175 | ALA | 0 | 0.018 | 0.018 | 20.602 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 176 | TRP | 0 | 0.013 | -0.028 | 21.734 | 0.697 | 0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 177 | LYS | 1 | 0.780 | 0.899 | 25.238 | 10.912 | 10.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 178 | PHE | 0 | 0.046 | 0.001 | 20.844 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 179 | GLY | 0 | 0.024 | 0.024 | 25.494 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 180 | PRO | 0 | -0.022 | -0.012 | 26.119 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 181 | ALA | 0 | -0.002 | 0.005 | 29.630 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 182 | LEU | 0 | 0.036 | 0.020 | 26.657 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 183 | ALA | 0 | 0.043 | 0.022 | 28.945 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 184 | ALA | 0 | -0.007 | -0.014 | 30.656 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 185 | GLY | 0 | -0.035 | -0.005 | 33.172 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 186 | ASN | 0 | -0.060 | -0.051 | 33.688 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 187 | SER | 0 | -0.022 | -0.005 | 33.143 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 188 | VAL | 0 | -0.023 | -0.016 | 28.526 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 189 | VAL | 0 | -0.022 | -0.005 | 30.181 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 190 | LEU | 0 | 0.003 | 0.003 | 23.404 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 191 | LYS | 1 | 0.800 | 0.884 | 27.456 | 10.276 | 10.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 192 | PRO | 0 | 0.012 | 0.010 | 22.998 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 193 | SER | 0 | 0.025 | 0.021 | 23.614 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 194 | GLU | -1 | -0.885 | -0.955 | 23.840 | -10.959 | -10.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 195 | LYS | 1 | 0.829 | 0.899 | 22.890 | 10.934 | 10.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 196 | SER | 0 | 0.019 | 0.012 | 19.160 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 197 | PRO | 0 | -0.043 | -0.007 | 20.303 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 198 | LEU | 0 | 0.043 | 0.015 | 15.755 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 199 | THR | 0 | -0.023 | -0.030 | 13.810 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 200 | ALA | 0 | 0.006 | 0.004 | 16.402 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 201 | ILE | 0 | -0.012 | -0.006 | 19.639 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 202 | ARG | 1 | 0.821 | 0.884 | 13.878 | 17.164 | 17.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 203 | VAL | 0 | 0.024 | -0.004 | 16.805 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 204 | ALA | 0 | 0.012 | 0.007 | 18.705 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 205 | GLN | 0 | -0.001 | 0.009 | 18.829 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 206 | LEU | 0 | -0.002 | 0.000 | 15.039 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 207 | ALA | 0 | 0.004 | 0.010 | 19.676 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 208 | PHE | 0 | -0.030 | -0.017 | 23.044 | 0.480 | 0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 209 | GLU | -1 | -0.931 | -0.968 | 18.658 | -14.478 | -14.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 210 | ALA | 0 | -0.037 | -0.019 | 21.939 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 211 | GLY | 0 | -0.016 | 0.003 | 23.447 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 212 | ILE | 0 | -0.025 | -0.018 | 25.848 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 213 | PRO | 0 | -0.019 | -0.011 | 28.189 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 214 | ALA | 0 | 0.039 | 0.012 | 30.805 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 215 | GLY | 0 | 0.022 | 0.003 | 31.337 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 216 | VAL | 0 | -0.019 | 0.012 | 30.636 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 217 | PHE | 0 | 0.028 | 0.010 | 23.062 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 218 | ASN | 0 | -0.042 | -0.026 | 27.981 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 219 | VAL | 0 | -0.016 | -0.005 | 23.168 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 220 | VAL | 0 | 0.017 | -0.003 | 26.394 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 221 | PRO | 0 | 0.028 | 0.012 | 24.436 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 222 | GLY | 0 | 0.121 | 0.058 | 26.549 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 223 | ALA | 0 | 0.019 | 0.028 | 28.363 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 224 | GLY | 0 | 0.003 | -0.008 | 30.454 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 225 | GLU | -1 | -0.820 | -0.896 | 32.976 | -7.651 | -7.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 226 | PRO | 0 | 0.048 | 0.016 | 31.668 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 227 | GLY | 0 | 0.039 | 0.022 | 33.006 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 228 | LYS | 1 | 0.834 | 0.914 | 33.589 | 7.649 | 7.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 229 | LEU | 0 | -0.026 | -0.011 | 37.053 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 230 | LEU | 0 | 0.016 | 0.004 | 32.379 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 231 | ALA | 0 | -0.006 | -0.007 | 36.674 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 232 | LEU | 0 | -0.024 | -0.010 | 38.414 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 233 | HIS | 0 | 0.040 | 0.024 | 39.208 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 234 | ARG | 1 | 0.817 | 0.903 | 41.366 | 6.702 | 6.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 235 | ASP | -1 | -0.787 | -0.880 | 41.669 | -7.070 | -7.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 236 | VAL | 0 | 0.000 | 0.017 | 37.103 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 237 | ASP | -1 | -0.734 | -0.827 | 39.273 | -7.250 | -7.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 238 | CYS | 0 | -0.089 | -0.039 | 36.838 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 239 | ILE | 0 | 0.004 | 0.012 | 34.313 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 240 | ALA | 0 | -0.024 | -0.010 | 31.830 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 241 | PHE | 0 | 0.000 | 0.001 | 31.325 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 242 | THR | 0 | 0.040 | 0.010 | 26.871 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 243 | GLY | 0 | 0.039 | 0.014 | 28.912 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 244 | SER | 0 | 0.053 | 0.030 | 30.132 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 245 | THR | 0 | 0.062 | -0.002 | 32.927 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 246 | ALA | 0 | -0.044 | -0.018 | 36.483 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 247 | VAL | 0 | 0.019 | 0.009 | 33.749 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 248 | GLY | 0 | 0.065 | 0.028 | 35.951 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 249 | LYS | 1 | 0.893 | 0.944 | 36.822 | 7.680 | 7.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 250 | LEU | 0 | 0.012 | 0.018 | 38.723 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 251 | ILE | 0 | 0.006 | 0.010 | 35.075 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 252 | MET | 0 | 0.011 | 0.006 | 38.556 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 253 | GLN | 0 | -0.028 | -0.021 | 41.308 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 254 | TYR | 0 | 0.022 | -0.003 | 38.616 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 255 | ALA | 0 | 0.038 | 0.041 | 40.635 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 256 | ALA | 0 | -0.030 | -0.021 | 42.535 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 257 | GLN | 0 | -0.039 | -0.030 | 45.696 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 258 | SER | 0 | -0.087 | -0.045 | 43.618 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 259 | ASN | 0 | -0.015 | -0.026 | 42.880 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 260 | LEU | 0 | -0.021 | 0.005 | 45.727 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 261 | LYS | 1 | 0.788 | 0.910 | 39.145 | 7.412 | 7.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 262 | ARG | 1 | 0.798 | 0.859 | 39.692 | 7.010 | 7.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 263 | ALA | 0 | 0.036 | 0.022 | 38.490 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 264 | TRP | 0 | -0.028 | -0.007 | 35.215 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 265 | LEU | 0 | -0.031 | -0.002 | 34.457 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 266 | GLU | -1 | -0.857 | -0.926 | 29.908 | -9.746 | -9.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 267 | LEU | 0 | -0.081 | -0.045 | 31.679 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 268 | GLY | 0 | 0.116 | 0.053 | 31.424 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 269 | GLY | 0 | -0.016 | -0.019 | 32.158 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 270 | LYS | 1 | 0.808 | 0.911 | 32.794 | 9.168 | 9.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 271 | SER | 0 | 0.042 | 0.023 | 31.072 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 272 | PRO | 0 | -0.071 | -0.005 | 33.031 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 273 | ASN | 0 | 0.048 | 0.006 | 30.174 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 274 | ILE | 0 | -0.008 | 0.004 | 33.505 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 275 | VAL | 0 | -0.002 | -0.008 | 33.150 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 276 | LEU | 0 | 0.015 | 0.004 | 36.211 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 277 | PRO | 0 | 0.034 | 0.001 | 38.310 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 278 | ASP | -1 | -0.807 | -0.880 | 39.991 | -7.936 | -7.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 279 | CYS | 0 | -0.028 | 0.016 | 33.520 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 280 | PRO | 0 | -0.034 | -0.015 | 32.974 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 281 | ASP | -1 | -0.841 | -0.926 | 28.784 | -11.050 | -11.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 282 | LEU | 0 | 0.050 | 0.008 | 30.935 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 283 | ASP | -1 | -0.835 | -0.895 | 27.834 | -10.606 | -10.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 284 | ARG | 1 | 0.875 | 0.938 | 24.941 | 11.098 | 11.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 285 | ALA | 0 | 0.015 | 0.024 | 26.477 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 286 | ALA | 0 | 0.013 | 0.011 | 28.526 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 287 | GLN | 0 | 0.020 | -0.006 | 21.526 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 288 | THR | 0 | -0.037 | -0.036 | 23.698 | -0.514 | -0.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 289 | ALA | 0 | -0.049 | -0.022 | 25.076 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 290 | ALA | 0 | 0.018 | 0.011 | 24.076 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 291 | GLY | 0 | 0.054 | 0.024 | 21.540 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 292 | ALA | 0 | -0.028 | -0.020 | 22.379 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 293 | ILE | 0 | -0.085 | -0.036 | 24.865 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 294 | PHE | 0 | -0.034 | -0.021 | 21.782 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 295 | TYR | 0 | 0.088 | 0.044 | 15.469 | -0.759 | -0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 296 | ASN | 0 | 0.009 | 0.008 | 17.699 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 297 | MET | 0 | 0.030 | 0.025 | 17.491 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 298 | GLY | 0 | 0.042 | 0.017 | 20.721 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 299 | GLU | -1 | -0.910 | -0.955 | 21.327 | -13.169 | -13.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 300 | MET | 0 | -0.037 | -0.013 | 22.463 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 301 | CYS | 0 | -0.024 | 0.007 | 25.169 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 302 | THR | 0 | -0.001 | -0.010 | 25.750 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 303 | ALA | 0 | 0.060 | 0.056 | 26.531 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 304 | GLY | 0 | -0.003 | 0.012 | 27.579 | 0.485 | 0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 305 | SER | 0 | -0.052 | -0.047 | 29.802 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 306 | ARG | 1 | 0.820 | 0.907 | 31.274 | 8.682 | 8.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 307 | LEU | 0 | 0.038 | 0.030 | 31.658 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 308 | LEU | 0 | -0.035 | -0.009 | 33.986 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 309 | VAL | 0 | 0.008 | -0.009 | 36.157 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 310 | HIS | 0 | 0.012 | 0.005 | 38.081 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 311 | ARG | 1 | 0.820 | 0.848 | 40.827 | 6.797 | 6.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 312 | ASP | -1 | -0.899 | -0.949 | 42.867 | -7.069 | -7.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 313 | ILE | 0 | -0.056 | -0.025 | 36.831 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 314 | LYS | 1 | 0.832 | 0.927 | 37.829 | 7.627 | 7.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 315 | ASP | -1 | -0.881 | -0.942 | 37.035 | -8.102 | -8.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 316 | ALA | 0 | 0.054 | 0.017 | 36.126 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 317 | PHE | 0 | 0.000 | 0.000 | 30.935 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 318 | ILE | 0 | 0.001 | -0.007 | 32.265 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 319 | GLU | -1 | -0.953 | -0.968 | 32.075 | -9.540 | -9.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 320 | LYS | 1 | 0.853 | 0.908 | 29.662 | 9.640 | 9.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 321 | LEU | 0 | -0.004 | 0.008 | 27.950 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 322 | VAL | 0 | 0.000 | -0.002 | 27.358 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 323 | ALA | 0 | -0.037 | -0.022 | 26.858 | -0.460 | -0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 324 | ALA | 0 | 0.002 | 0.011 | 23.678 | -0.620 | -0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 325 | ALA | 0 | 0.045 | 0.013 | 22.616 | -0.714 | -0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 326 | ARG | 1 | 0.831 | 0.907 | 22.789 | 12.345 | 12.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 327 | ALA | 0 | -0.021 | 0.000 | 18.215 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 328 | TYR | 0 | -0.014 | -0.009 | 17.655 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 329 | VAL | 0 | 0.010 | 0.000 | 18.933 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 330 | PRO | 0 | -0.024 | -0.009 | 18.001 | -0.919 | -0.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 331 | GLY | 0 | 0.016 | 0.012 | 15.490 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 332 | ASN | 0 | 0.037 | 0.013 | 11.867 | -0.744 | -0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 333 | PRO | 0 | 0.054 | 0.041 | 11.593 | -1.859 | -1.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 334 | LEU | 0 | 0.011 | -0.001 | 7.692 | -2.132 | -2.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 335 | ASP | -1 | -0.849 | -0.913 | 6.548 | -37.135 | -37.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 337 | SER | 0 | -0.096 | -0.057 | 6.860 | 2.349 | 2.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 338 | VAL | 0 | -0.033 | -0.001 | 10.085 | 2.640 | 2.640 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 339 | SER | 0 | 0.019 | 0.007 | 12.222 | -0.692 | -0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 340 | MET | 0 | -0.058 | -0.009 | 14.895 | 1.222 | 1.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 341 | GLY | 0 | 0.044 | 0.008 | 15.367 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 342 | ALA | 0 | -0.052 | -0.019 | 16.041 | 0.829 | 0.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 343 | ILE | 0 | -0.029 | -0.015 | 18.631 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 344 | VAL | 0 | 0.012 | -0.003 | 20.975 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 345 | ASP | -1 | -0.790 | -0.897 | 22.077 | -11.151 | -11.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 346 | GLY | 0 | 0.054 | 0.018 | 24.769 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 347 | ILE | 0 | -0.061 | -0.026 | 27.701 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 348 | GLN | 0 | -0.017 | -0.007 | 25.979 | 0.573 | 0.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 349 | LEU | 0 | -0.011 | 0.000 | 25.352 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 350 | GLU | -1 | -0.867 | -0.948 | 27.815 | -9.730 | -9.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 351 | ARG | 1 | 0.883 | 0.960 | 31.050 | 9.617 | 9.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 352 | VAL | 0 | -0.008 | -0.002 | 27.247 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 353 | LEU | 0 | 0.012 | 0.001 | 29.265 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 354 | GLY | 0 | 0.018 | 0.012 | 32.033 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 355 | TYR | 0 | -0.110 | -0.089 | 33.090 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 356 | ILE | 0 | -0.007 | 0.005 | 29.309 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 357 | GLU | -1 | -0.843 | -0.913 | 33.979 | -8.502 | -8.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 358 | ALA | 0 | -0.029 | -0.015 | 37.073 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 359 | GLY | 0 | 0.032 | 0.012 | 36.884 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 360 | ARG | 1 | 0.773 | 0.866 | 33.537 | 9.187 | 9.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 361 | GLY | 0 | -0.033 | -0.001 | 39.407 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 362 | GLU | -1 | -0.835 | -0.911 | 39.904 | -7.685 | -7.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 363 | GLY | 0 | -0.018 | -0.019 | 39.974 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 364 | ARG | 1 | 0.822 | 0.915 | 37.354 | 8.414 | 8.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 365 | LEU | 0 | 0.000 | 0.001 | 32.965 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 366 | VAL | 0 | -0.094 | -0.045 | 32.930 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 367 | THR | 0 | -0.009 | -0.017 | 28.533 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 368 | GLY | 0 | 0.051 | 0.046 | 28.626 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 369 | GLY | 0 | 0.050 | 0.011 | 29.046 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 370 | ALA | 0 | -0.014 | -0.007 | 28.726 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 371 | ARG | 1 | 0.928 | 0.967 | 26.615 | 10.703 | 10.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 372 | VAL | 0 | -0.023 | -0.022 | 22.602 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 373 | ASN | 0 | 0.019 | 0.007 | 19.541 | 0.292 | 0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 374 | ALA | 0 | 0.005 | 0.028 | 22.492 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 375 | GLU | -1 | -0.898 | -0.960 | 22.759 | -12.907 | -12.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 376 | THR | 0 | -0.044 | -0.041 | 19.062 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 377 | GLY | 0 | -0.017 | 0.002 | 20.889 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 378 | GLY | 0 | -0.002 | 0.015 | 20.206 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 379 | PHE | 0 | -0.083 | -0.045 | 20.968 | 0.845 | 0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 380 | TYR | 0 | -0.011 | -0.013 | 16.889 | -0.761 | -0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 381 | VAL | 0 | -0.003 | -0.019 | 22.457 | 0.670 | 0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 382 | GLU | -1 | -0.871 | -0.924 | 23.519 | -12.072 | -12.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 383 | PRO | 0 | -0.008 | 0.017 | 22.800 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 384 | THR | 0 | -0.029 | -0.023 | 25.081 | 0.420 | 0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 385 | VAL | 0 | -0.022 | -0.011 | 28.865 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 386 | PHE | 0 | 0.053 | 0.020 | 31.579 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 387 | GLU | -1 | -0.813 | -0.880 | 35.367 | -8.101 | -8.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 388 | VAL | 0 | -0.018 | -0.012 | 37.751 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 389 | LYS | 1 | 0.969 | 0.989 | 40.553 | 6.806 | 6.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 390 | PRO | 0 | 0.015 | -0.010 | 41.596 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 391 | ASP | -1 | -0.932 | -0.968 | 42.517 | -7.047 | -7.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 392 | ALA | 0 | -0.010 | 0.018 | 40.721 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 393 | LYS | 1 | 0.923 | 0.959 | 39.267 | 7.871 | 7.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 394 | ILE | 0 | -0.042 | -0.021 | 35.424 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 395 | ALA | 0 | 0.005 | 0.020 | 35.842 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 396 | ARG | 1 | 0.852 | 0.905 | 38.096 | 7.451 | 7.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 397 | GLU | -1 | -0.839 | -0.918 | 37.114 | -8.066 | -8.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 398 | GLU | -1 | -0.832 | -0.918 | 31.314 | -10.033 | -10.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 399 | ILE | 0 | -0.041 | -0.019 | 29.924 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 400 | PHE | 0 | -0.068 | -0.041 | 25.280 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 401 | GLY | 0 | 0.116 | 0.056 | 25.308 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 402 | PRO | 0 | -0.001 | 0.035 | 23.471 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 403 | VAL | 0 | -0.004 | -0.016 | 25.595 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 404 | LEU | 0 | -0.024 | -0.008 | 29.340 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 405 | SER | 0 | -0.011 | 0.001 | 31.158 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 406 | VAL | 0 | -0.011 | -0.014 | 33.495 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 407 | ILE | 0 | -0.008 | -0.006 | 35.969 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 408 | VAL | 0 | -0.024 | -0.008 | 39.338 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 409 | PHE | 0 | -0.031 | -0.016 | 39.229 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 410 | ASP | -1 | -0.744 | -0.836 | 43.959 | -6.845 | -6.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 411 | ASP | -1 | -0.860 | -0.923 | 46.623 | -6.584 | -6.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 412 | VAL | 0 | 0.049 | 0.006 | 42.982 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 413 | ASP | -1 | -0.807 | -0.887 | 44.658 | -6.711 | -6.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 414 | GLU | -1 | -0.928 | -0.974 | 45.558 | -6.893 | -6.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 415 | ALA | 0 | 0.015 | 0.018 | 40.988 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 416 | VAL | 0 | 0.010 | -0.007 | 41.963 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 417 | ARG | 1 | 0.869 | 0.944 | 43.600 | 6.559 | 6.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 418 | ILE | 0 | 0.038 | 0.016 | 41.038 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 419 | ALA | 0 | -0.001 | 0.007 | 39.349 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 420 | ASN | 0 | -0.021 | -0.021 | 40.167 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 421 | ASP | -1 | -0.956 | -0.962 | 42.701 | -7.014 | -7.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 422 | THR | 0 | 0.026 | 0.006 | 38.668 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 423 | GLU | -1 | -0.859 | -0.917 | 41.476 | -7.210 | -7.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 424 | TYR | 0 | -0.059 | -0.021 | 35.070 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 425 | GLY | 0 | 0.047 | -0.003 | 36.784 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 426 | LEU | 0 | -0.015 | 0.006 | 29.719 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 427 | ALA | 0 | -0.003 | 0.000 | 30.971 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 428 | ALA | 0 | 0.017 | 0.003 | 32.952 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 429 | ALA | 0 | -0.012 | 0.010 | 31.618 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 430 | VAL | 0 | -0.009 | 0.001 | 33.752 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 431 | TRP | 0 | 0.005 | 0.007 | 27.482 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 432 | THR | 0 | -0.033 | -0.046 | 34.975 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 433 | SER | 0 | -0.021 | -0.012 | 37.193 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 434 | ASN | 0 | 0.012 | 0.022 | 38.713 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 435 | LEU | 0 | 0.055 | 0.023 | 41.334 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 436 | THR | 0 | 0.007 | 0.000 | 42.367 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 437 | THR | 0 | 0.016 | 0.001 | 41.785 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 438 | ALA | 0 | 0.030 | 0.021 | 38.411 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 439 | HIS | 0 | -0.056 | -0.019 | 39.632 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 440 | ASP | -1 | -0.894 | -0.938 | 41.919 | -6.878 | -6.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 441 | VAL | 0 | 0.044 | 0.006 | 39.618 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 442 | SER | 0 | -0.028 | -0.039 | 38.016 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 443 | ARG | 1 | 0.908 | 0.966 | 39.645 | 7.062 | 7.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 444 | ARG | 1 | 0.750 | 0.858 | 42.785 | 6.947 | 6.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 445 | LEU | 0 | 0.011 | 0.022 | 37.248 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 446 | ARG | 1 | 0.887 | 0.946 | 40.409 | 7.170 | 7.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 447 | ALA | 0 | 0.001 | -0.009 | 35.814 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 448 | GLY | 0 | -0.022 | -0.009 | 35.480 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 449 | THR | 0 | -0.035 | -0.016 | 29.923 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 450 | VAL | 0 | -0.016 | -0.004 | 33.361 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 451 | TRP | 0 | 0.018 | 0.026 | 27.122 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 452 | VAL | 0 | 0.036 | -0.003 | 31.956 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 453 | ASN | 0 | -0.027 | -0.021 | 31.798 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 454 | CYS | 0 | -0.019 | -0.006 | 27.114 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 455 | TYR | 0 | -0.004 | -0.053 | 26.136 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 456 | ASP | -1 | -0.907 | -0.951 | 22.383 | -14.042 | -14.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 457 | GLU | -1 | -0.947 | -0.970 | 23.034 | -13.427 | -13.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 458 | GLY | 0 | 0.025 | 0.022 | 21.114 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 459 | GLY | 0 | 0.048 | 0.007 | 20.822 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 460 | ASP | -1 | -0.885 | -0.920 | 21.795 | -11.400 | -11.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 461 | MET | 0 | 0.057 | 0.051 | 22.691 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 462 | ASN | 0 | -0.031 | -0.043 | 26.082 | 0.708 | 0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 463 | PHE | 0 | -0.014 | -0.004 | 27.948 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 464 | PRO | 0 | -0.072 | -0.026 | 29.555 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 465 | PHE | 0 | 0.065 | 0.030 | 26.948 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 466 | GLY | 0 | 0.102 | 0.024 | 30.625 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 467 | GLY | 0 | -0.045 | -0.018 | 32.806 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 468 | TYR | 0 | -0.007 | 0.016 | 35.859 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 469 | LYS | 1 | 0.833 | 0.914 | 38.760 | 7.535 | 7.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 470 | GLN | 0 | 0.016 | 0.019 | 39.940 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 471 | SER | 0 | 0.018 | -0.007 | 34.835 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 472 | GLY | 0 | -0.026 | -0.006 | 34.745 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 473 | ASN | 0 | -0.065 | -0.046 | 36.661 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 474 | GLY | 0 | 0.062 | 0.030 | 36.469 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 475 | ARG | 1 | 0.809 | 0.912 | 33.006 | 8.821 | 8.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 476 | ASP | -1 | -0.703 | -0.820 | 27.931 | -10.386 | -10.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 477 | LYS | 1 | 0.915 | 0.947 | 24.671 | 12.110 | 12.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 478 | SER | 0 | -0.011 | 0.004 | 28.508 | 0.629 | 0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 479 | LEU | 0 | 0.054 | 0.003 | 30.975 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 480 | HIS | 1 | 0.842 | 0.898 | 33.556 | 8.546 | 8.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 481 | ALA | 0 | 0.000 | 0.026 | 30.661 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 482 | LEU | 0 | 0.030 | 0.003 | 31.563 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 483 | GLU | -1 | -0.928 | -0.933 | 34.274 | -7.866 | -7.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 484 | LYS | 1 | 0.783 | 0.902 | 31.225 | 9.759 | 9.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 485 | TYR | 0 | 0.024 | -0.002 | 31.289 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 486 | THR | 0 | 0.017 | 0.002 | 36.222 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 487 | GLU | -1 | -0.777 | -0.840 | 39.297 | -7.049 | -7.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 488 | LEU | 0 | -0.029 | -0.023 | 43.069 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 489 | LYS | 1 | 0.833 | 0.905 | 45.406 | 6.647 | 6.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 490 | SER | 0 | 0.013 | 0.010 | 48.195 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 491 | THR | 0 | -0.027 | -0.019 | 50.874 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 492 | LEU | 0 | 0.002 | -0.001 | 53.293 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 493 | ILE | 0 | 0.014 | 0.010 | 53.847 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 494 | ARG | 1 | 0.806 | 0.867 | 58.026 | 4.776 | 4.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 495 | LEU | 0 | -0.030 | -0.020 | 59.791 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 496 | ARG | 0 | 0.101 | 0.099 | 63.458 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |