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: 5Y6NZ
Calculation Name: 5Y7P-A-Xray547
Preferred Name:
Target Type:
Ligand Name: glycocholic acid | cholic acid | cysteinesulfonic acid | phosphate ion | glycerol | di(hydroxyethyl)ether | 1,2-ethanediol
Ligand 3-letter code: GCH | CHD | OCS | PO4 | GOL | PEG | EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5Y7P
Chain ID: A
UniProt ID: J7H3P9
Base Structure: X-ray
Registration Date: 2025-10-04
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 | 326 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -5021941.759687 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4893716.847521 |
| FMO2-HF: Total energy | -128224.912166 |
| FMO2-MP2: Total energy | -128604.315162 |
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:3:THR)
Summations of interaction energy for
fragment #1(A:3:THR)
| 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. |
| -224.171 | -205.944 | 17.958 | -14.952 | -21.231 | -0.094 |
Interaction energy analysis for fragmet #1(A:3:THR)
| 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 | 5 | ILE | 0 | -0.003 | -0.001 | 2.678 | 0.976 | 3.159 | 0.235 | -0.851 | -1.567 | -0.004 |
| 4 | A | 6 | THR | 0 | 0.062 | 0.031 | 5.117 | 1.584 | 1.591 | -0.001 | -0.002 | -0.004 | 0.000 |
| 14 | A | 16 | ARG | 1 | 0.745 | 0.840 | 4.056 | 45.101 | 45.420 | -0.001 | -0.083 | -0.235 | 0.000 |
| 15 | A | 17 | ASN | 0 | 0.062 | 0.055 | 1.870 | 12.110 | 13.572 | 2.480 | -1.737 | -2.205 | -0.007 |
| 16 | A | 18 | LEU | 0 | -0.058 | -0.018 | 2.478 | -25.166 | -23.270 | 1.424 | -1.765 | -1.554 | -0.023 |
| 17 | A | 19 | ASP | -1 | -0.867 | -0.926 | 2.097 | -95.796 | -92.737 | 3.874 | -3.645 | -3.288 | -0.047 |
| 18 | A | 20 | LEU | 0 | -0.012 | -0.008 | 5.340 | 1.997 | 2.023 | -0.001 | 0.001 | -0.025 | 0.000 |
| 76 | A | 78 | LEU | 0 | -0.043 | -0.023 | 3.148 | -6.211 | -5.706 | 0.109 | -0.194 | -0.420 | -0.002 |
| 166 | A | 168 | ILE | 0 | -0.022 | -0.021 | 3.564 | -3.337 | -3.099 | 0.009 | -0.045 | -0.202 | 0.000 |
| 167 | A | 169 | LEU | 0 | 0.032 | 0.015 | 3.620 | 4.724 | 4.968 | 0.001 | -0.064 | -0.182 | 0.000 |
| 168 | A | 170 | THR | 0 | 0.004 | -0.010 | 2.275 | -18.880 | -16.129 | 4.328 | -2.913 | -4.166 | -0.018 |
| 169 | A | 171 | ASN | 0 | -0.001 | -0.004 | 3.503 | -3.522 | -3.421 | 0.005 | 0.061 | -0.166 | 0.000 |
| 222 | A | 224 | ARG | 1 | 0.871 | 0.931 | 2.213 | 46.579 | 48.831 | 3.452 | -2.078 | -3.627 | 0.021 |
| 223 | A | 225 | PHE | 0 | 0.011 | 0.013 | 3.612 | -4.081 | -3.447 | 0.013 | -0.256 | -0.391 | -0.002 |
| 224 | A | 226 | VAL | 0 | 0.018 | 0.016 | 5.172 | 0.852 | 0.880 | -0.001 | -0.001 | -0.026 | 0.000 |
| 226 | A | 228 | ALA | 0 | 0.036 | 0.032 | 2.506 | 0.971 | 1.310 | 0.473 | -0.220 | -0.591 | -0.001 |
| 227 | A | 229 | THR | 0 | -0.023 | -0.034 | 4.628 | 2.794 | 2.819 | -0.001 | -0.009 | -0.015 | 0.000 |
| 250 | A | 252 | LEU | 0 | -0.016 | 0.003 | 3.872 | -4.290 | -4.029 | 0.002 | -0.054 | -0.209 | 0.000 |
| 253 | A | 255 | VAL | 0 | -0.095 | -0.049 | 2.287 | -1.875 | -0.912 | 1.553 | -0.617 | -1.899 | -0.007 |
| 254 | A | 256 | GLU | -1 | -0.935 | -0.951 | 3.438 | -41.972 | -41.134 | 0.006 | -0.479 | -0.365 | -0.004 |
| 255 | A | 257 | GLN | 0 | -0.064 | -0.034 | 4.523 | 8.502 | 8.598 | -0.001 | -0.001 | -0.094 | 0.000 |
| 5 | A | 7 | LEU | 0 | -0.029 | -0.018 | 8.556 | -1.052 | -1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 8 | ASN | 0 | 0.035 | 0.022 | 11.256 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | GLY | 0 | -0.037 | -0.024 | 15.085 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | ASN | 0 | -0.091 | -0.057 | 17.630 | 1.242 | 1.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | SER | 0 | -0.021 | -0.018 | 18.279 | 0.673 | 0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | ASN | 0 | -0.056 | -0.040 | 15.715 | -0.472 | -0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | TYR | 0 | 0.002 | -0.028 | 11.882 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | PHE | 0 | 0.008 | 0.002 | 9.564 | -1.340 | -1.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | GLY | 0 | 0.040 | 0.026 | 8.045 | 2.332 | 2.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | ASP | -1 | -0.769 | -0.879 | 9.010 | -20.520 | -20.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | PHE | 0 | -0.081 | -0.046 | 12.323 | 2.216 | 2.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | SER | 0 | -0.030 | -0.022 | 12.332 | -1.307 | -1.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | TYR | 0 | 0.015 | -0.024 | 12.273 | 2.001 | 2.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | GLY | 0 | -0.033 | -0.001 | 15.590 | 1.159 | 1.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | GLU | -1 | -0.799 | -0.875 | 11.888 | -22.845 | -22.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | GLU | -1 | -0.809 | -0.920 | 15.324 | -14.603 | -14.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | VAL | 0 | 0.006 | 0.005 | 15.926 | -1.137 | -1.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | ILE | 0 | 0.003 | 0.000 | 17.278 | 1.223 | 1.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | ILE | 0 | 0.004 | 0.014 | 18.957 | -0.698 | -0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | THR | 0 | -0.009 | -0.020 | 20.885 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | PRO | 0 | 0.000 | 0.007 | 23.324 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | ALA | 0 | 0.050 | 0.014 | 26.669 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 34 | GLU | -1 | -0.885 | -0.940 | 28.450 | -9.287 | -9.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 35 | TYR | 0 | -0.094 | -0.052 | 24.934 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | GLU | -1 | -0.915 | -0.968 | 27.939 | -9.875 | -9.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | PHE | 0 | 0.035 | 0.025 | 22.063 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | LYS | 1 | 0.914 | 0.956 | 26.686 | 10.836 | 10.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | PHE | 0 | 0.032 | 0.013 | 23.235 | -0.502 | -0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | ARG | 1 | 0.774 | 0.869 | 24.767 | 12.830 | 12.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | LYS | 1 | 0.887 | 0.939 | 27.765 | 10.435 | 10.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | GLU | -1 | -0.737 | -0.832 | 28.249 | -10.108 | -10.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | LYS | 1 | 0.908 | 0.953 | 30.220 | 9.457 | 9.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | ALA | 0 | -0.005 | 0.000 | 29.837 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 45 | ILE | 0 | -0.033 | -0.011 | 26.847 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | LYS | 1 | 0.914 | 0.946 | 29.170 | 8.657 | 8.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | ASN | 0 | -0.018 | -0.003 | 30.761 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | HIS | 1 | 0.766 | 0.873 | 25.448 | 12.157 | 12.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | LYS | 1 | 0.842 | 0.936 | 24.192 | 12.521 | 12.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | SER | 0 | -0.042 | -0.032 | 24.489 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | LEU | 0 | 0.006 | -0.014 | 18.809 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | ILE | 0 | 0.010 | 0.004 | 17.473 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | GLY | 0 | 0.033 | 0.007 | 14.681 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | VAL | 0 | -0.006 | 0.011 | 11.321 | 1.271 | 1.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | GLY | 0 | 0.031 | 0.013 | 12.968 | -0.961 | -0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | ILE | 0 | 0.000 | 0.015 | 14.345 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | VAL | 0 | 0.011 | 0.010 | 17.511 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | ALA | 0 | -0.008 | 0.000 | 21.042 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | ASN | 0 | -0.055 | -0.040 | 22.724 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | ASP | -1 | -0.817 | -0.894 | 26.036 | -11.107 | -11.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | TYR | 0 | 0.028 | 0.037 | 20.202 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | PRO | 0 | 0.025 | 0.018 | 19.497 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | LEU | 0 | -0.034 | -0.012 | 16.561 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | TYR | 0 | -0.046 | -0.020 | 14.054 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | PHE | 0 | -0.014 | -0.013 | 9.122 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | ASP | -1 | -0.781 | -0.844 | 8.651 | -37.292 | -37.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | ALA | 0 | 0.017 | 0.018 | 10.745 | 1.333 | 1.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | ILE | 0 | 0.013 | 0.008 | 13.959 | -0.991 | -0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | ASN | 0 | 0.022 | 0.003 | 16.563 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | GLU | -1 | -0.774 | -0.854 | 20.329 | -12.088 | -12.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | ASP | -1 | -0.869 | -0.924 | 22.749 | -12.111 | -12.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | GLY | 0 | -0.036 | -0.016 | 19.039 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | LEU | 0 | -0.058 | -0.010 | 17.058 | -0.815 | -0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | GLY | 0 | 0.028 | 0.000 | 14.045 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | MET | 0 | -0.043 | -0.009 | 12.400 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | ALA | 0 | 0.013 | 0.006 | 7.336 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | GLY | 0 | 0.031 | 0.024 | 8.973 | 0.591 | 0.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | ASN | 0 | 0.040 | 0.014 | 6.167 | 6.271 | 6.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | PHE | 0 | -0.001 | -0.004 | 7.798 | -2.487 | -2.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 81 | PRO | 0 | 0.048 | 0.035 | 10.594 | 2.123 | 2.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 82 | GLY | 0 | 0.010 | 0.005 | 13.514 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | ASN | 0 | -0.050 | -0.020 | 13.155 | 1.968 | 1.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 84 | ALA | 0 | -0.026 | -0.004 | 14.471 | 0.768 | 0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 85 | TYR | 0 | -0.048 | -0.026 | 16.430 | 0.635 | 0.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 86 | TYR | 0 | -0.009 | -0.023 | 14.995 | -0.616 | -0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | SER | 0 | 0.047 | 0.031 | 21.384 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | ASP | -1 | -0.864 | -0.932 | 25.149 | -11.935 | -11.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | ALA | 0 | -0.049 | -0.016 | 27.658 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | LEU | 0 | -0.035 | -0.027 | 28.757 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | GLU | -1 | -0.920 | -0.965 | 29.271 | -9.820 | -9.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | ASN | 0 | -0.049 | -0.027 | 31.768 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | ASP | -1 | -0.902 | -0.940 | 33.638 | -8.720 | -8.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | LYS | 1 | 0.844 | 0.906 | 26.449 | 11.295 | 11.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | ASP | -1 | -0.878 | -0.919 | 26.776 | -10.866 | -10.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | ASN | 0 | -0.031 | -0.036 | 26.279 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | ILE | 0 | 0.005 | 0.011 | 21.338 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | THR | 0 | 0.022 | -0.002 | 21.114 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | PRO | 0 | 0.006 | -0.012 | 16.115 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | PHE | 0 | -0.017 | -0.003 | 16.041 | -0.934 | -0.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | GLU | -1 | -0.773 | -0.874 | 17.542 | -13.110 | -13.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | PHE | 0 | -0.005 | -0.002 | 15.619 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | ILE | 0 | 0.037 | 0.012 | 12.190 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | PRO | 0 | 0.016 | -0.005 | 16.705 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | TRP | 0 | -0.007 | 0.006 | 20.244 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | ILE | 0 | 0.012 | 0.011 | 18.032 | 0.556 | 0.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | LEU | 0 | -0.005 | 0.008 | 15.391 | 0.592 | 0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | GLY | 0 | 0.039 | 0.028 | 19.836 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | GLN | 0 | -0.093 | -0.061 | 23.125 | 1.190 | 1.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | CYS | 0 | -0.033 | 0.007 | 21.398 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | SER | 0 | -0.057 | -0.066 | 22.643 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | ASP | -1 | -0.820 | -0.898 | 20.689 | -13.612 | -13.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | VAL | 0 | 0.013 | -0.023 | 16.442 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | ASN | 0 | -0.058 | -0.020 | 19.426 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | GLU | -1 | -0.818 | -0.896 | 22.745 | -12.017 | -12.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | ALA | 0 | -0.003 | -0.010 | 18.525 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | ARG | 1 | 0.794 | 0.868 | 19.482 | 14.443 | 14.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | ASN | 0 | 0.030 | 0.009 | 20.996 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | LEU | 0 | -0.021 | 0.002 | 22.743 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | VAL | 0 | -0.019 | -0.015 | 17.984 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | GLU | -1 | -0.936 | -0.977 | 21.194 | -12.426 | -12.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | LYS | 1 | 0.859 | 0.925 | 23.709 | 10.971 | 10.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | ILE | 0 | -0.002 | 0.025 | 21.010 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | ASN | 0 | -0.052 | -0.043 | 24.560 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | LEU | 0 | -0.007 | 0.003 | 17.774 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 126 | ILE | 0 | -0.002 | 0.002 | 21.961 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 127 | ASN | 0 | -0.044 | -0.046 | 22.169 | -1.215 | -1.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 128 | LEU | 0 | -0.038 | -0.022 | 22.756 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 129 | SER | 0 | 0.045 | 0.020 | 21.136 | -0.824 | -0.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 130 | PHE | 0 | -0.004 | 0.018 | 20.280 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 131 | SER | 0 | -0.027 | -0.024 | 22.182 | 0.751 | 0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 132 | GLU | -1 | -0.867 | -0.943 | 23.153 | -11.861 | -11.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 133 | GLN | 0 | -0.035 | -0.004 | 22.143 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 134 | LEU | 0 | -0.055 | -0.023 | 17.875 | -0.620 | -0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 135 | PRO | 0 | 0.055 | 0.018 | 18.851 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 136 | LEU | 0 | -0.016 | 0.000 | 17.327 | -1.053 | -1.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 137 | ALA | 0 | 0.032 | 0.022 | 13.238 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 138 | GLY | 0 | -0.006 | 0.004 | 13.915 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 139 | LEU | 0 | -0.008 | -0.003 | 9.526 | -2.404 | -2.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 140 | HIS | 1 | 0.746 | 0.852 | 6.308 | 34.747 | 34.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 141 | TRP | 0 | 0.044 | 0.013 | 9.162 | -2.976 | -2.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 142 | LEU | 0 | -0.032 | -0.001 | 6.599 | 0.917 | 0.917 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 143 | ILE | 0 | 0.012 | -0.006 | 9.524 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 144 | ALA | 0 | 0.000 | -0.010 | 11.504 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 145 | ASP | -1 | -0.719 | -0.854 | 13.604 | -16.010 | -16.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 146 | ARG | 1 | 0.820 | 0.873 | 15.351 | 13.337 | 13.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 147 | GLU | -1 | -0.929 | -0.926 | 17.607 | -13.277 | -13.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 148 | LYS | 1 | 0.801 | 0.876 | 15.379 | 14.042 | 14.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 149 | SER | 0 | 0.024 | 0.002 | 11.471 | -1.328 | -1.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 150 | ILE | 0 | -0.003 | 0.006 | 13.540 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 151 | VAL | 0 | -0.039 | -0.014 | 9.443 | -1.856 | -1.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 152 | VAL | 0 | 0.008 | 0.008 | 12.127 | 1.839 | 1.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 153 | GLU | -1 | -0.767 | -0.875 | 11.206 | -25.009 | -25.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 154 | VAL | 0 | 0.026 | 0.020 | 14.512 | 1.103 | 1.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 155 | THR | 0 | 0.029 | 0.021 | 16.377 | -0.185 | -0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 156 | LYS | 1 | 0.994 | 0.981 | 18.934 | 14.071 | 14.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 157 | SER | 0 | -0.037 | -0.004 | 21.688 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 158 | GLY | 0 | 0.028 | 0.016 | 22.493 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 159 | VAL | 0 | 0.017 | 0.001 | 19.391 | -0.766 | -0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 160 | HIS | 1 | 0.823 | 0.929 | 17.111 | 15.599 | 15.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 161 | ILE | 0 | 0.049 | 0.021 | 16.551 | -1.052 | -1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 162 | TYR | 0 | -0.028 | -0.014 | 13.845 | 1.244 | 1.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 163 | ASP | -1 | -0.770 | -0.853 | 14.726 | -16.434 | -16.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 164 | ASN | 0 | -0.047 | -0.040 | 8.129 | 0.718 | 0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 165 | PRO | 0 | -0.001 | -0.003 | 12.612 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 166 | ILE | 0 | 0.018 | 0.012 | 8.457 | 0.589 | 0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 167 | GLY | 0 | 0.029 | 0.041 | 9.150 | -0.991 | -0.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 172 | ASN | 0 | 0.020 | 0.005 | 6.737 | 0.688 | 0.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 173 | PRO | 0 | -0.006 | -0.006 | 9.667 | -1.373 | -1.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 174 | GLU | -1 | -0.839 | -0.940 | 10.940 | -18.466 | -18.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 175 | PHE | 0 | 0.023 | -0.006 | 8.777 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 176 | ASN | 0 | 0.019 | -0.001 | 11.783 | -0.326 | -0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 177 | TYR | 0 | -0.034 | -0.012 | 13.881 | 0.850 | 0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 178 | GLN | 0 | 0.001 | 0.003 | 8.054 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 179 | MET | 0 | 0.011 | 0.004 | 10.735 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 180 | TYR | 0 | -0.034 | -0.005 | 12.408 | 0.932 | 0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 181 | ASN | 0 | -0.005 | -0.021 | 11.897 | 1.818 | 1.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 182 | LEU | 0 | 0.019 | 0.009 | 9.622 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 183 | ASN | 0 | -0.034 | -0.009 | 13.497 | 0.851 | 0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 184 | LYS | 1 | 0.900 | 0.957 | 16.160 | 16.505 | 16.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 185 | TYR | 0 | -0.004 | -0.008 | 13.435 | 0.281 | 0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 186 | ARG | 1 | 0.940 | 0.970 | 16.041 | 12.854 | 12.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 187 | ASN | 0 | -0.032 | -0.015 | 18.268 | 0.643 | 0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 188 | LEU | 0 | -0.033 | 0.020 | 14.017 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 189 | SER | 0 | -0.004 | -0.013 | 17.711 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 190 | ILE | 0 | 0.032 | 0.015 | 16.380 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 191 | SER | 0 | -0.064 | -0.038 | 18.771 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 192 | THR | 0 | -0.001 | -0.006 | 22.454 | -0.355 | -0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 193 | PRO | 0 | 0.026 | 0.023 | 23.031 | 0.301 | 0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 194 | GLN | 0 | 0.007 | 0.005 | 25.750 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 195 | ASN | 0 | 0.002 | -0.015 | 28.769 | -0.406 | -0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 196 | THR | 0 | 0.015 | 0.004 | 28.150 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 197 | PHE | 0 | -0.055 | -0.003 | 29.571 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 198 | SER | 0 | 0.029 | -0.012 | 31.279 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 199 | ASP | -1 | -0.875 | -0.927 | 34.983 | -7.831 | -7.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 200 | SER | 0 | -0.064 | -0.022 | 37.129 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 201 | VAL | 0 | -0.037 | -0.023 | 35.085 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 202 | ASP | -1 | -0.873 | -0.933 | 36.021 | -8.166 | -8.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 203 | LEU | 0 | -0.049 | -0.021 | 30.779 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 204 | LYS | 1 | 0.855 | 0.925 | 32.725 | 8.111 | 8.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 205 | VAL | 0 | -0.011 | -0.007 | 27.107 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 206 | ASP | -1 | -0.924 | -0.960 | 28.422 | -10.101 | -10.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 207 | GLY | 0 | 0.015 | 0.017 | 25.988 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 208 | THR | 0 | -0.021 | -0.016 | 23.003 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 209 | GLY | 0 | 0.042 | 0.009 | 19.883 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 210 | PHE | 0 | 0.046 | 0.009 | 19.631 | -0.510 | -0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 211 | GLY | 0 | -0.017 | 0.005 | 20.506 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 212 | GLY | 0 | 0.045 | 0.028 | 16.516 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 213 | ILE | 0 | -0.029 | -0.011 | 16.420 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 214 | GLY | 0 | 0.029 | 0.009 | 17.421 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 215 | LEU | 0 | -0.031 | -0.016 | 10.436 | -0.560 | -0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 216 | PRO | 0 | -0.047 | -0.001 | 9.960 | 0.497 | 0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 217 | GLY | 0 | 0.052 | 0.017 | 10.231 | -1.760 | -1.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 218 | ASP | -1 | -0.774 | -0.843 | 10.092 | -25.326 | -25.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 219 | VAL | 0 | 0.056 | 0.025 | 6.505 | -2.264 | -2.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 220 | SER | 0 | -0.010 | 0.004 | 6.816 | -3.134 | -3.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 221 | PRO | 0 | 0.022 | -0.006 | 5.733 | -2.489 | -2.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 222 | GLU | -1 | -0.852 | -0.907 | 6.151 | -23.928 | -23.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 223 | SER | 0 | -0.048 | -0.047 | 7.902 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 227 | ARG | 1 | 0.807 | 0.887 | 6.359 | 31.996 | 31.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 230 | PHE | 0 | -0.019 | -0.012 | 7.614 | 1.766 | 1.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 231 | SER | 0 | 0.008 | -0.014 | 7.548 | 2.435 | 2.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 232 | LYS | 1 | 0.834 | 0.917 | 7.002 | 28.520 | 28.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 233 | LEU | 0 | -0.051 | -0.022 | 9.067 | 1.741 | 1.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 234 | ASN | 0 | -0.081 | -0.046 | 12.179 | 2.312 | 2.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 235 | SER | 0 | -0.038 | -0.008 | 11.735 | 0.872 | 0.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 236 | SER | 0 | -0.034 | -0.027 | 13.771 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 237 | LYS | 1 | 0.929 | 0.965 | 16.378 | 15.343 | 15.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 238 | GLY | 0 | 0.053 | 0.039 | 18.044 | 0.376 | 0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 239 | MET | 0 | -0.037 | -0.025 | 19.557 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 240 | THR | 0 | -0.003 | -0.002 | 21.535 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 241 | VAL | 0 | 0.066 | 0.023 | 18.620 | -0.527 | -0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 242 | GLU | -1 | -0.927 | -0.951 | 18.032 | -14.700 | -14.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 243 | GLU | -1 | -0.865 | -0.917 | 18.131 | -14.337 | -14.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 244 | ASP | -1 | -0.756 | -0.851 | 15.328 | -17.202 | -17.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 245 | ILE | 0 | 0.016 | 0.008 | 13.727 | -1.686 | -1.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 246 | THR | 0 | -0.047 | -0.034 | 13.231 | -1.611 | -1.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 247 | GLN | 0 | -0.042 | -0.024 | 12.619 | -1.747 | -1.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 248 | PHE | 0 | -0.002 | -0.002 | 7.603 | -1.509 | -1.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 249 | PHE | 0 | 0.003 | -0.008 | 8.537 | -3.543 | -3.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 250 | HIS | 0 | -0.015 | 0.003 | 9.460 | -2.420 | -2.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 251 | ILE | 0 | -0.027 | -0.010 | 5.814 | -1.390 | -1.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 253 | GLY | 0 | 0.049 | 0.030 | 5.343 | -4.527 | -4.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 254 | THR | 0 | -0.091 | -0.052 | 6.543 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 258 | ILE | 0 | 0.028 | 0.014 | 7.866 | 0.787 | 0.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 259 | LYS | 1 | 0.856 | 0.923 | 11.657 | 20.805 | 20.805 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 260 | GLY | 0 | 0.011 | 0.010 | 14.082 | 1.177 | 1.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 261 | VAL | 0 | -0.050 | -0.017 | 10.945 | 0.882 | 0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 262 | ASN | 0 | -0.062 | -0.031 | 8.649 | 2.294 | 2.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 263 | LYS | 1 | 0.859 | 0.939 | 12.534 | 15.532 | 15.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 264 | THR | 0 | 0.007 | -0.008 | 12.568 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 265 | GLU | -1 | -0.929 | -0.967 | 15.170 | -14.655 | -14.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 266 | SER | 0 | -0.035 | -0.017 | 16.709 | 1.034 | 1.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 267 | GLY | 0 | 0.001 | 0.006 | 18.653 | 0.709 | 0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 268 | LYS | 1 | 0.777 | 0.899 | 15.933 | 19.025 | 19.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 269 | GLU | -1 | -0.839 | -0.922 | 14.358 | -18.611 | -18.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 270 | GLU | -1 | -0.862 | -0.935 | 6.868 | -36.889 | -36.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 271 | TYR | 0 | -0.049 | -0.037 | 9.234 | 1.100 | 1.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 272 | THR | 0 | 0.015 | -0.006 | 5.055 | -1.662 | -1.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 273 | VAL | 0 | -0.033 | -0.009 | 7.067 | 4.145 | 4.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 274 | TYR | 0 | -0.030 | -0.050 | 7.706 | 3.467 | 3.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 275 | SER | 0 | 0.008 | -0.006 | 6.332 | -5.976 | -5.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 276 | ASN | 0 | -0.067 | -0.047 | 7.434 | 1.757 | 1.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 277 | CYS | 0 | -0.006 | 0.007 | 8.800 | -2.425 | -2.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 278 | TYR | 0 | -0.001 | -0.032 | 10.576 | 3.058 | 3.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 279 | ASP | -1 | -0.783 | -0.869 | 13.652 | -16.539 | -16.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 280 | LEU | 0 | -0.001 | -0.004 | 13.846 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 281 | ASP | -1 | -0.768 | -0.852 | 17.352 | -14.137 | -14.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 282 | ASN | 0 | -0.049 | -0.045 | 20.267 | 1.331 | 1.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 283 | LYS | 1 | 0.836 | 0.937 | 19.341 | 14.152 | 14.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 284 | THR | 0 | -0.011 | -0.002 | 18.742 | 0.571 | 0.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 285 | LEU | 0 | -0.046 | 0.000 | 12.784 | -1.143 | -1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 286 | TYR | 0 | 0.045 | 0.012 | 14.590 | 1.436 | 1.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 287 | TYR | 0 | -0.011 | -0.024 | 11.844 | -2.212 | -2.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 288 | THR | 0 | 0.040 | 0.033 | 11.179 | 1.549 | 1.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 289 | THR | 0 | 0.002 | -0.018 | 11.151 | -2.100 | -2.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 290 | TYR | 0 | 0.041 | 0.026 | 10.826 | 1.050 | 1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 291 | GLU | -1 | -0.903 | -0.959 | 12.764 | -19.846 | -19.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 292 | ASN | 0 | -0.032 | -0.022 | 15.350 | 1.822 | 1.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 293 | ARG | 1 | 1.012 | 0.995 | 14.122 | 18.832 | 18.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 294 | GLN | 0 | -0.037 | -0.013 | 16.205 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 295 | ILE | 0 | 0.012 | 0.006 | 14.838 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 296 | VAL | 0 | -0.030 | -0.002 | 16.407 | 1.323 | 1.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 297 | ALA | 0 | -0.001 | -0.005 | 16.838 | -1.177 | -1.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 298 | VAL | 0 | -0.020 | -0.012 | 18.709 | 0.838 | 0.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 299 | THR | 0 | 0.006 | -0.004 | 19.405 | -0.741 | -0.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 300 | LEU | 0 | -0.046 | -0.012 | 21.128 | 0.298 | 0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 301 | ASN | 0 | 0.003 | 0.003 | 22.857 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 302 | LYS | 1 | 0.836 | 0.895 | 26.665 | 11.514 | 11.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 303 | ASP | -1 | -0.887 | -0.936 | 28.646 | -10.310 | -10.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 304 | LYS | 1 | 0.901 | 0.929 | 30.037 | 9.170 | 9.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 305 | ASP | -1 | -0.870 | -0.924 | 32.269 | -9.078 | -9.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 306 | GLY | 0 | -0.014 | 0.005 | 30.974 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 307 | ASN | 0 | 0.007 | -0.017 | 30.402 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 308 | ARG | 1 | 0.806 | 0.882 | 29.047 | 10.510 | 10.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 309 | LEU | 0 | 0.027 | 0.014 | 22.547 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 310 | VAL | 0 | -0.016 | -0.002 | 24.312 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 311 | THR | 0 | -0.041 | -0.019 | 21.320 | -0.397 | -0.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 312 | TYR | 0 | 0.015 | 0.003 | 20.233 | 0.771 | 0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 313 | PRO | 0 | 0.009 | 0.000 | 19.162 | -1.058 | -1.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 314 | PHE | 0 | -0.017 | -0.003 | 11.788 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 315 | GLU | -1 | -0.833 | -0.904 | 17.667 | -13.594 | -13.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 316 | ARG | 1 | 0.825 | 0.905 | 14.951 | 18.078 | 18.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 317 | LYS | 1 | 0.899 | 0.936 | 18.639 | 13.350 | 13.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 318 | GLN | 0 | 0.062 | 0.040 | 17.414 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 319 | ILE | 0 | -0.037 | -0.009 | 20.964 | 0.943 | 0.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 320 | ILE | 0 | -0.025 | -0.010 | 23.028 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 321 | ASN | 0 | 0.016 | 0.003 | 25.060 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 322 | LYS | 1 | 0.940 | 0.967 | 27.635 | 10.851 | 10.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 323 | LEU | 0 | 0.031 | 0.018 | 30.675 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 324 | ASN | 0 | -0.044 | -0.020 | 33.212 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 325 | LEU | 0 | 0.014 | 0.011 | 34.595 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 326 | GLU | -1 | -0.947 | -0.975 | 33.694 | -9.307 | -9.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 327 | ARG | 1 | 0.854 | 0.913 | 37.331 | 7.946 | 7.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 328 | HIS | -1 | -0.896 | -0.924 | 37.283 | -7.967 | -7.967 | 0.000 | 0.000 | 0.000 | 0.000 |