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: 3Z88L
Calculation Name: 5D9B-A-Xray547
Preferred Name:
Target Type:
Ligand Name: (4s)-2-methyl-2,4-pentanediol
Ligand 3-letter code: MPD
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5D9B
Chain ID: A
UniProt ID: Q95YI4
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 | 307 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4625570.470772 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4508936.404519 |
| FMO2-HF: Total energy | -116634.066254 |
| FMO2-MP2: Total energy | -116981.01018 |
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:2:GLY)
Summations of interaction energy for
fragment #1(A:2:GLY)
| 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. |
| -107.985 | -107.325 | -0.003 | -0.267 | -0.39 | 0 |
Interaction energy analysis for fragmet #1(A:2:GLY)
| 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 | 4 | VAL | 0 | -0.004 | 0.012 | 3.838 | -0.601 | 0.112 | -0.002 | -0.258 | -0.454 | 0.000 |
| 295 | A | 296 | LEU | 0 | -0.017 | -0.018 | 4.988 | -9.742 | -9.795 | -0.001 | -0.009 | 0.064 | 0.000 |
| 4 | A | 5 | VAL | 0 | -0.012 | -0.005 | 6.672 | 3.240 | 3.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 6 | GLU | -1 | -0.855 | -0.914 | 9.590 | -20.841 | -20.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | LYS | 1 | 0.875 | 0.935 | 12.889 | 17.072 | 17.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | ILE | 0 | -0.001 | 0.002 | 16.366 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | ALA | 0 | 0.006 | 0.002 | 19.235 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | GLU | -1 | -0.931 | -0.984 | 21.740 | -14.014 | -14.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | LEU | 0 | -0.007 | 0.008 | 21.709 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | GLY | 0 | -0.008 | 0.021 | 24.305 | 0.390 | 0.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | LYS | 1 | 0.811 | 0.893 | 23.590 | 11.760 | 11.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | TYR | 0 | 0.001 | -0.001 | 24.340 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | THR | 0 | -0.024 | -0.034 | 26.548 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | VAL | 0 | -0.012 | -0.034 | 26.697 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | GLY | 0 | 0.028 | 0.035 | 24.780 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | GLU | -1 | -0.818 | -0.922 | 24.200 | -13.229 | -13.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | GLY | 0 | 0.035 | 0.015 | 25.335 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | PRO | 0 | -0.073 | -0.027 | 20.983 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | HIS | 0 | -0.017 | -0.014 | 23.666 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | TRP | 0 | 0.007 | 0.004 | 22.085 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | ASP | -1 | -0.774 | -0.876 | 24.213 | -10.735 | -10.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | HIS | 0 | 0.039 | 0.025 | 21.448 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | GLU | -1 | -0.920 | -0.948 | 25.899 | -9.989 | -9.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | THR | 0 | -0.068 | -0.072 | 29.290 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | GLN | 0 | -0.074 | -0.030 | 23.146 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | THR | 0 | -0.043 | -0.034 | 25.352 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | LEU | 0 | -0.011 | 0.004 | 21.135 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | TYR | 0 | -0.014 | -0.020 | 24.715 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | PHE | 0 | 0.005 | 0.005 | 24.762 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | VAL | 0 | 0.005 | -0.003 | 26.883 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | ASP | -1 | -0.762 | -0.883 | 27.595 | -11.143 | -11.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | THR | 0 | 0.034 | 0.004 | 29.168 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | VAL | 0 | -0.077 | -0.033 | 31.629 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | GLU | -1 | -0.863 | -0.912 | 32.098 | -9.031 | -9.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | LYS | 1 | 0.825 | 0.916 | 34.382 | 8.096 | 8.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | THR | 0 | 0.000 | -0.004 | 32.904 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | PHE | 0 | 0.022 | 0.014 | 31.772 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | HIS | 0 | 0.010 | 0.016 | 28.231 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | LYS | 1 | 0.868 | 0.927 | 28.219 | 9.999 | 9.999 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | TYR | 0 | 0.026 | 0.000 | 20.707 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | VAL | 0 | 0.009 | 0.009 | 25.388 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | PRO | 0 | 0.045 | 0.028 | 21.135 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | SER | 0 | -0.015 | -0.010 | 23.081 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | GLN | 0 | -0.015 | -0.018 | 24.547 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | LYS | 1 | 0.943 | 0.984 | 22.984 | 14.064 | 14.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | LYS | 1 | 0.888 | 0.956 | 26.267 | 10.703 | 10.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | TYR | 0 | 0.025 | -0.004 | 27.237 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | THR | 0 | -0.073 | -0.054 | 28.940 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | PHE | 0 | 0.014 | 0.014 | 31.041 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | CYS | 0 | -0.023 | 0.001 | 33.292 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | LYS | 1 | 0.938 | 0.980 | 35.632 | 7.824 | 7.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | VAL | 0 | -0.005 | -0.003 | 37.471 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | ASP | -1 | -0.863 | -0.928 | 39.771 | -7.405 | -7.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | LYS | 1 | 0.834 | 0.921 | 40.684 | 7.510 | 7.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | LEU | 0 | 0.033 | 0.010 | 36.020 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | VAL | 0 | -0.007 | 0.011 | 32.523 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | SER | 0 | -0.034 | -0.031 | 30.908 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | PHE | 0 | 0.042 | 0.023 | 29.469 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | ILE | 0 | 0.002 | -0.006 | 29.407 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | ILE | 0 | -0.012 | 0.007 | 29.591 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | PRO | 0 | -0.011 | 0.000 | 30.381 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | LEU | 0 | -0.003 | 0.000 | 33.474 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | ALA | 0 | -0.004 | -0.008 | 36.299 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | GLY | 0 | -0.018 | -0.018 | 37.165 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | SER | 0 | -0.034 | -0.006 | 38.658 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | PRO | 0 | 0.017 | -0.004 | 37.606 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | GLY | 0 | 0.020 | 0.021 | 37.340 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | ARG | 1 | 0.799 | 0.884 | 38.491 | 7.589 | 7.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | PHE | 0 | 0.011 | 0.002 | 32.518 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | VAL | 0 | -0.005 | 0.007 | 35.284 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | VAL | 0 | 0.003 | -0.006 | 34.309 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | SER | 0 | 0.009 | -0.003 | 33.705 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | LEU | 0 | 0.020 | -0.003 | 36.345 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | GLU | -1 | -0.873 | -0.935 | 38.173 | -7.184 | -7.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | ARG | 1 | 0.852 | 0.926 | 38.358 | 7.101 | 7.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | GLU | -1 | -0.940 | -0.957 | 40.793 | -7.061 | -7.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ILE | 0 | 0.024 | 0.019 | 37.631 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | ALA | 0 | 0.002 | -0.013 | 39.202 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | ILE | 0 | -0.001 | 0.001 | 39.121 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | LEU | 0 | 0.009 | 0.015 | 35.766 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | THR | 0 | 0.012 | -0.003 | 39.077 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | TRP | 0 | -0.014 | -0.026 | 32.846 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | ASP | -1 | -0.734 | -0.830 | 38.474 | -8.332 | -8.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | GLY | 0 | 0.023 | 0.016 | 35.021 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | VAL | 0 | -0.087 | -0.037 | 34.400 | -0.387 | -0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | SER | 0 | 0.004 | -0.020 | 36.716 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ALA | 0 | -0.008 | -0.004 | 38.008 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | ALA | 0 | -0.023 | -0.029 | 39.079 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | PRO | 0 | 0.015 | 0.012 | 40.443 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | THR | 0 | -0.037 | -0.014 | 41.591 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | SER | 0 | -0.032 | -0.023 | 43.477 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | ILE | 0 | 0.018 | 0.014 | 41.074 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | GLU | -1 | -0.818 | -0.878 | 43.689 | -6.905 | -6.905 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | ALA | 0 | 0.015 | 0.009 | 43.883 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | ILE | 0 | -0.051 | -0.014 | 40.802 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | VAL | 0 | 0.017 | -0.002 | 42.558 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | ASN | 0 | 0.008 | 0.006 | 43.057 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | VAL | 0 | 0.026 | 0.009 | 39.456 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | GLU | -1 | -0.731 | -0.805 | 40.696 | -7.808 | -7.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | PRO | 0 | -0.009 | 0.002 | 44.339 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | HIS | 0 | 0.022 | -0.001 | 47.412 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | ILE | 0 | -0.003 | 0.014 | 43.349 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | LYS | 1 | 0.879 | 0.915 | 44.237 | 6.249 | 6.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | ASN | 0 | 0.054 | 0.040 | 42.954 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ASN | 0 | -0.011 | 0.004 | 39.918 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | ARG | 1 | 0.837 | 0.898 | 31.297 | 9.704 | 9.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | LEU | 0 | 0.007 | -0.001 | 34.928 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ASN | 0 | 0.010 | 0.007 | 28.420 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ASP | -1 | -0.786 | -0.866 | 25.580 | -12.018 | -12.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | GLY | 0 | -0.023 | -0.025 | 28.704 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | LYS | 1 | 0.850 | 0.934 | 22.947 | 13.060 | 13.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | ALA | 0 | 0.008 | 0.009 | 29.260 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | ASP | -1 | -0.684 | -0.818 | 28.995 | -9.909 | -9.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | PRO | 0 | 0.010 | -0.018 | 27.853 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | LEU | 0 | -0.010 | 0.011 | 30.285 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | GLY | 0 | -0.039 | -0.025 | 33.213 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | ASN | 0 | -0.054 | -0.028 | 34.218 | 0.429 | 0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | LEU | 0 | -0.007 | 0.008 | 32.836 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | TRP | 0 | -0.008 | -0.025 | 31.673 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | THR | 0 | -0.006 | -0.022 | 31.925 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | GLY | 0 | 0.040 | 0.018 | 32.773 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | THR | 0 | -0.078 | -0.057 | 34.104 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | MET | 0 | -0.008 | 0.005 | 32.004 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | ALA | 0 | 0.037 | 0.032 | 36.088 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | ILE | 0 | -0.055 | -0.042 | 36.500 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | ASP | -1 | -0.915 | -0.961 | 36.937 | -7.919 | -7.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | ALA | 0 | -0.034 | -0.011 | 34.524 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | GLY | 0 | 0.034 | 0.014 | 33.891 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | LEU | 0 | -0.044 | -0.014 | 27.510 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | PRO | 0 | 0.022 | 0.002 | 30.373 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | ILE | 0 | -0.048 | -0.028 | 31.532 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | GLY | 0 | 0.027 | 0.018 | 35.012 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | PRO | 0 | -0.042 | -0.006 | 37.180 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | VAL | 0 | -0.012 | -0.005 | 36.581 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | THR | 0 | -0.040 | -0.048 | 38.344 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | GLY | 0 | 0.031 | 0.035 | 36.575 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | SER | 0 | -0.040 | -0.030 | 37.641 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | LEU | 0 | -0.024 | -0.001 | 32.482 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | TYR | 0 | -0.064 | -0.076 | 35.864 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | HIS | 0 | 0.018 | 0.022 | 35.723 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | LEU | 0 | -0.002 | 0.007 | 37.506 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | GLY | 0 | 0.023 | 0.012 | 38.942 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | ALA | 0 | 0.059 | 0.014 | 41.539 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | ASP | -1 | -0.897 | -0.944 | 43.070 | -6.502 | -6.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | LYS | 1 | 0.866 | 0.922 | 44.139 | 7.353 | 7.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | LYS | 1 | 0.861 | 0.943 | 45.165 | 6.623 | 6.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | VAL | 0 | 0.024 | 0.003 | 41.183 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | LYS | 1 | 0.863 | 0.946 | 41.193 | 7.807 | 7.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | MET | 0 | 0.009 | 0.005 | 40.021 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | HIS | 1 | 0.794 | 0.879 | 36.557 | 8.486 | 8.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | GLU | -1 | -0.732 | -0.824 | 34.355 | -8.758 | -8.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | SER | 0 | -0.011 | -0.006 | 37.357 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | ASN | 0 | -0.015 | -0.011 | 37.354 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | ILE | 0 | -0.024 | 0.003 | 32.616 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | ALA | 0 | -0.019 | -0.012 | 32.720 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | ILE | 0 | 0.022 | -0.006 | 28.913 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | ALA | 0 | 0.000 | 0.009 | 29.914 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | ASN | 0 | -0.011 | -0.040 | 25.821 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | GLY | 0 | 0.016 | 0.021 | 23.798 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | LEU | 0 | -0.038 | -0.001 | 24.742 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | ALA | 0 | -0.019 | -0.007 | 22.676 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | TRP | 0 | 0.048 | 0.006 | 24.760 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | SER | 0 | -0.012 | -0.014 | 24.683 | -0.462 | -0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | ASN | 0 | 0.013 | -0.006 | 20.888 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | ASP | -1 | -0.850 | -0.903 | 25.426 | -10.959 | -10.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | LEU | 0 | -0.041 | -0.032 | 28.705 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | LYS | 1 | 0.924 | 0.978 | 30.077 | 10.013 | 10.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | LYS | 1 | 0.846 | 0.929 | 27.549 | 10.993 | 10.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | MET | 0 | -0.057 | -0.008 | 28.356 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | TYR | 0 | 0.008 | -0.012 | 24.105 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | TYR | 0 | 0.014 | -0.001 | 26.141 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | ILE | 0 | 0.037 | 0.026 | 21.759 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | ASP | -1 | -0.720 | -0.840 | 26.375 | -9.503 | -9.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | SER | 0 | 0.012 | -0.018 | 25.330 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | GLY | 0 | 0.024 | 0.010 | 27.130 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | LYS | 1 | 0.779 | 0.877 | 29.352 | 9.603 | 9.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | ARG | 1 | 0.794 | 0.891 | 22.858 | 12.391 | 12.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | ARG | 1 | 0.831 | 0.885 | 24.085 | 9.992 | 9.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | VAL | 0 | 0.002 | 0.018 | 20.729 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | ASP | -1 | -0.823 | -0.885 | 24.088 | -10.478 | -10.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | GLU | -1 | -0.849 | -0.946 | 26.443 | -11.728 | -11.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | TYR | 0 | -0.058 | -0.064 | 28.093 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | ASP | -1 | -0.823 | -0.883 | 30.775 | -9.877 | -9.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | TYR | 0 | -0.061 | -0.064 | 32.057 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | ASP | -1 | -0.797 | -0.875 | 33.982 | -8.106 | -8.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | ALA | 0 | 0.032 | -0.004 | 35.211 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | SER | 0 | -0.062 | -0.023 | 36.898 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | THR | 0 | -0.072 | -0.051 | 40.679 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | LEU | 0 | -0.014 | 0.005 | 36.716 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | SER | 0 | -0.058 | -0.043 | 38.579 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | ILE | 0 | -0.003 | 0.004 | 33.346 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | SER | 0 | -0.037 | -0.017 | 35.397 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | ASN | 0 | -0.044 | -0.047 | 34.681 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | GLN | 0 | 0.009 | 0.021 | 32.316 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | ARG | 1 | 0.899 | 0.945 | 30.268 | 9.334 | 9.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | PRO | 0 | 0.029 | 0.034 | 27.379 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | LEU | 0 | -0.019 | -0.002 | 21.954 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | PHE | 0 | -0.005 | -0.014 | 17.609 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | THR | 0 | 0.022 | -0.029 | 22.609 | 0.263 | 0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | PHE | 0 | -0.009 | -0.015 | 19.253 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | GLU | -1 | -0.882 | -0.940 | 21.754 | -11.273 | -11.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | LYS | 1 | 0.830 | 0.919 | 23.492 | 11.174 | 11.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | HIS | 1 | 0.797 | 0.880 | 18.154 | 14.494 | 14.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | GLU | -1 | -0.912 | -0.941 | 18.409 | -15.521 | -15.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 207 | VAL | 0 | -0.024 | 0.005 | 17.011 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 208 | PRO | 0 | 0.004 | 0.005 | 17.754 | 0.790 | 0.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 209 | GLY | 0 | 0.057 | 0.026 | 20.314 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 210 | TYR | 0 | 0.012 | -0.007 | 22.097 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 211 | PRO | 0 | -0.027 | 0.017 | 20.766 | -0.533 | -0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 212 | ASP | -1 | -0.796 | -0.889 | 21.005 | -12.194 | -12.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 213 | GLY | 0 | 0.117 | 0.053 | 22.028 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 214 | GLN | 0 | -0.049 | -0.039 | 19.225 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 215 | THR | 0 | -0.044 | -0.030 | 17.193 | 0.907 | 0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 216 | ILE | 0 | -0.013 | 0.004 | 18.332 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 217 | ASP | -1 | -0.724 | -0.863 | 14.041 | -21.253 | -21.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 218 | GLU | -1 | -0.858 | -0.946 | 15.099 | -18.624 | -18.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 219 | GLU | -1 | -0.899 | -0.947 | 13.219 | -22.738 | -22.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 220 | GLY | 0 | -0.014 | 0.002 | 17.473 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 221 | ASN | 0 | -0.046 | -0.013 | 14.872 | 1.298 | 1.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 222 | LEU | 0 | -0.013 | -0.008 | 17.017 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 223 | TRP | 0 | -0.034 | -0.035 | 8.393 | -1.648 | -1.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 224 | VAL | 0 | -0.017 | -0.019 | 15.252 | 1.241 | 1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 225 | ALA | 0 | 0.009 | 0.016 | 15.619 | -1.350 | -1.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 226 | VAL | 0 | -0.024 | -0.016 | 16.308 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 227 | PHE | 0 | 0.094 | 0.053 | 18.533 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 228 | GLN | 0 | 0.001 | -0.041 | 21.474 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 229 | GLY | 0 | 0.065 | 0.028 | 18.371 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 230 | GLN | 0 | -0.093 | -0.038 | 14.868 | -1.165 | -1.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 231 | ARG | 1 | 0.864 | 0.926 | 12.204 | 17.857 | 17.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 232 | ILE | 0 | 0.036 | 0.031 | 10.132 | 1.527 | 1.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 233 | ILE | 0 | -0.032 | -0.024 | 11.486 | -1.731 | -1.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 234 | LYS | 1 | 0.855 | 0.957 | 10.446 | 27.091 | 27.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 235 | ILE | 0 | 0.011 | -0.008 | 12.769 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 236 | SER | 0 | 0.028 | 0.011 | 16.061 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 237 | THR | 0 | -0.018 | -0.031 | 18.246 | 0.606 | 0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 238 | GLN | 0 | -0.025 | -0.005 | 19.902 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 239 | GLN | 0 | -0.047 | -0.029 | 21.607 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 240 | PRO | 0 | 0.035 | 0.016 | 21.704 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 241 | GLU | -1 | -0.823 | -0.873 | 21.714 | -13.054 | -13.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 242 | VAL | 0 | -0.006 | 0.007 | 16.683 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 243 | LEU | 0 | -0.028 | -0.013 | 13.242 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 244 | LEU | 0 | -0.054 | -0.027 | 12.293 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 245 | ASP | -1 | -0.858 | -0.923 | 6.254 | -43.253 | -43.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 246 | THR | 0 | -0.094 | -0.060 | 8.129 | 4.174 | 4.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 247 | VAL | 0 | 0.022 | 0.023 | 5.850 | -3.207 | -3.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 248 | LYS | 1 | 0.869 | 0.946 | 8.084 | 25.096 | 25.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 249 | ILE | 0 | 0.024 | 0.016 | 9.996 | -1.782 | -1.782 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 250 | PRO | 0 | -0.023 | -0.030 | 12.428 | 0.879 | 0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 251 | ASP | -1 | -0.686 | -0.803 | 14.925 | -14.485 | -14.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 252 | PRO | 0 | 0.006 | -0.002 | 17.325 | -0.642 | -0.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 253 | GLN | 0 | -0.085 | -0.024 | 19.317 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 254 | VAL | 0 | 0.001 | 0.001 | 15.427 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 255 | THR | 0 | 0.021 | 0.021 | 18.717 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 256 | SER | 0 | 0.048 | 0.021 | 20.239 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 257 | VAL | 0 | -0.032 | -0.018 | 15.424 | -0.804 | -0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 258 | ALA | 0 | -0.007 | 0.004 | 17.915 | 0.735 | 0.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 259 | PHE | 0 | 0.014 | 0.014 | 12.980 | -0.711 | -0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 260 | GLY | 0 | 0.010 | -0.011 | 17.189 | 1.258 | 1.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 261 | GLY | 0 | 0.024 | 0.026 | 17.506 | -1.017 | -1.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 262 | PRO | 0 | -0.009 | -0.023 | 18.269 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 263 | ASN | 0 | -0.051 | -0.031 | 15.955 | 1.678 | 1.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 264 | LEU | 0 | -0.027 | 0.002 | 17.402 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 265 | ASP | -1 | -0.828 | -0.924 | 11.907 | -22.688 | -22.688 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 266 | GLU | -1 | -0.916 | -0.938 | 11.892 | -22.012 | -22.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 267 | LEU | 0 | -0.025 | -0.012 | 12.306 | 1.503 | 1.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 268 | TYR | 0 | -0.042 | -0.038 | 13.959 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 269 | VAL | 0 | -0.002 | -0.010 | 13.477 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 270 | THR | 0 | -0.029 | -0.018 | 16.891 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 271 | SER | 0 | -0.020 | -0.030 | 19.076 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 272 | ALA | 0 | 0.013 | 0.019 | 21.066 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 273 | GLY | 0 | 0.033 | 0.027 | 24.305 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 274 | LEU | 0 | -0.036 | -0.026 | 26.171 | 0.332 | 0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 275 | GLN | 0 | -0.018 | 0.003 | 27.601 | -0.535 | -0.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 276 | LEU | 0 | -0.003 | 0.002 | 28.613 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 277 | ASP | -1 | -0.891 | -0.958 | 30.836 | -8.980 | -8.980 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 278 | ASP | -1 | -0.962 | -0.987 | 30.999 | -10.121 | -10.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 279 | SER | 0 | -0.047 | -0.005 | 26.681 | -0.557 | -0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 280 | SER | 0 | -0.013 | -0.015 | 24.036 | 0.153 | 0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 281 | PHE | 0 | -0.052 | -0.033 | 19.247 | -0.586 | -0.586 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 282 | ASP | -1 | -0.822 | -0.898 | 24.605 | -10.697 | -10.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 283 | LYS | 1 | 0.856 | 0.908 | 25.244 | 10.775 | 10.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 284 | SER | 0 | -0.036 | -0.013 | 25.249 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 285 | LEU | 0 | -0.001 | 0.000 | 20.050 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 286 | VAL | 0 | -0.003 | 0.013 | 21.455 | -0.683 | -0.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 287 | ASN | 0 | -0.071 | -0.035 | 21.769 | 1.125 | 1.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 288 | GLY | 0 | 0.075 | 0.032 | 22.374 | 0.521 | 0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 289 | HIS | 0 | -0.060 | -0.031 | 19.504 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 290 | VAL | 0 | 0.050 | 0.041 | 19.386 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 291 | TYR | 0 | -0.100 | -0.093 | 14.258 | -0.512 | -0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 292 | ARG | 1 | 0.877 | 0.933 | 13.142 | 20.717 | 20.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 293 | VAL | 0 | -0.022 | -0.009 | 8.262 | -1.493 | -1.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 294 | THR | 0 | 0.028 | 0.015 | 8.893 | 1.291 | 1.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 295 | GLY | 0 | 0.037 | 0.005 | 6.011 | -5.068 | -5.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 297 | GLY | 0 | -0.046 | -0.016 | 7.275 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 298 | VAL | 0 | -0.030 | 0.006 | 8.198 | 2.129 | 2.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 299 | LYS | 1 | 0.913 | 0.961 | 11.698 | 17.842 | 17.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 300 | GLY | 0 | 0.038 | 0.017 | 14.822 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 301 | PHE | 0 | -0.057 | -0.022 | 17.587 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 302 | ALA | 0 | 0.005 | 0.003 | 21.281 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 303 | GLY | 0 | 0.007 | 0.003 | 23.377 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 304 | VAL | 0 | -0.030 | -0.011 | 25.803 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 305 | LYS | 1 | 0.878 | 0.955 | 29.008 | 10.122 | 10.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 306 | VAL | 0 | 0.012 | 0.005 | 32.373 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 307 | LYS | 1 | 0.836 | 0.910 | 33.606 | 9.524 | 9.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 308 | LEU | -1 | -0.855 | -0.904 | 38.244 | -7.558 | -7.558 | 0.000 | 0.000 | 0.000 | 0.000 |