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: 2G2ZR
Calculation Name: 6Z3P-C-Other547
Preferred Name:
Target Type:
Ligand Name: sphingosine
Ligand 3-letter code: SPH
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 6Z3P
Chain ID: C
Base Structure: ElectronMicroscopy
Registration Date: 2025-10-06
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 242 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2633629.392033 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2539617.472219 |
| FMO2-HF: Total energy | -94011.919814 |
| FMO2-MP2: Total energy | -94281.96279 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY)
Summations of interaction energy for
fragment #1(A:1: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. |
| -26.424 | -25.419 | -0.01 | -0.329 | -0.667 | 0 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | PRO | 0 | 0.022 | 0.018 | 3.814 | 0.747 | 1.752 | -0.010 | -0.329 | -0.667 | 0.000 |
| 4 | A | 4 | THR | 0 | -0.017 | -0.017 | 6.151 | 4.435 | 4.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | GLU | -1 | -0.847 | -0.911 | 8.375 | -20.279 | -20.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | LEU | 0 | -0.008 | 0.008 | 11.690 | 1.092 | 1.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | LYS | 1 | 0.897 | 0.936 | 13.506 | 19.293 | 19.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | PRO | 0 | 0.023 | 0.005 | 17.259 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | GLY | 0 | 0.055 | 0.041 | 20.644 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | THR | 0 | -0.031 | -0.042 | 14.947 | -0.479 | -0.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ASN | 0 | -0.061 | -0.041 | 16.557 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLN | 0 | -0.001 | 0.026 | 19.315 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | PHE | 0 | 0.008 | -0.001 | 22.408 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | LEU | 0 | -0.020 | -0.006 | 25.000 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | THR | 0 | -0.012 | -0.016 | 27.066 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | THR | 0 | -0.021 | -0.013 | 29.332 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ASP | -1 | -0.941 | -0.966 | 23.116 | -13.184 | -13.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ASP | -1 | -0.945 | -0.961 | 26.076 | -11.357 | -11.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | GLY | 0 | 0.040 | 0.028 | 22.174 | -0.480 | -0.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | VAL | 0 | -0.059 | -0.039 | 19.469 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | SER | 0 | 0.007 | 0.005 | 19.985 | -0.592 | -0.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ALA | 0 | -0.021 | -0.015 | 19.419 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | PRO | 0 | -0.009 | 0.001 | 21.222 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ILE | 0 | 0.027 | -0.001 | 23.898 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | LEU | 0 | -0.021 | -0.004 | 26.173 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | PRO | 0 | 0.014 | 0.009 | 24.682 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ASN | 0 | -0.044 | -0.040 | 26.639 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | PHE | 0 | 0.009 | 0.019 | 29.164 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | HIS | 0 | 0.007 | 0.004 | 31.432 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | PRO | 0 | -0.002 | 0.007 | 33.771 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | THR | 0 | 0.002 | -0.010 | 36.592 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | PRO | 0 | -0.021 | 0.003 | 40.186 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | CYS | 0 | -0.007 | -0.014 | 41.384 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ILE | 0 | 0.001 | 0.009 | 43.082 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | HIS | 0 | 0.034 | 0.011 | 46.366 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ILE | 0 | 0.013 | 0.002 | 46.259 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | PRO | 0 | -0.048 | -0.028 | 49.674 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | GLY | 0 | 0.027 | 0.010 | 51.369 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | GLU | -1 | -0.897 | -0.930 | 43.649 | -7.294 | -7.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | VAL | 0 | -0.032 | -0.008 | 45.667 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ARG | 1 | 0.848 | 0.907 | 43.190 | 6.810 | 6.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | ASN | 0 | -0.013 | -0.020 | 42.670 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | LEU | 0 | 0.080 | 0.043 | 43.188 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | LEU | 0 | 0.006 | -0.007 | 46.114 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLU | -1 | -0.837 | -0.909 | 47.425 | -6.655 | -6.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | LEU | 0 | 0.016 | -0.002 | 48.188 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | CYS | 0 | -0.057 | -0.020 | 49.517 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLN | 0 | 0.001 | 0.012 | 51.765 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | VAL | 0 | -0.029 | 0.001 | 54.370 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | GLU | -1 | -0.861 | -0.902 | 56.646 | -5.120 | -5.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | THR | 0 | -0.028 | -0.014 | 57.010 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ILE | 0 | 0.007 | -0.001 | 59.956 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | LEU | 0 | -0.008 | 0.015 | 60.965 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | GLU | -1 | -0.840 | -0.936 | 62.812 | -5.015 | -5.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | VAL | 0 | -0.033 | -0.035 | 64.734 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ASN | 0 | -0.061 | -0.022 | 67.009 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | ASN | 0 | 0.019 | 0.003 | 64.186 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | VAL | 0 | 0.004 | 0.000 | 66.741 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | PRO | 0 | 0.016 | 0.015 | 69.241 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | THR | 0 | 0.022 | 0.005 | 66.106 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ASN | 0 | 0.038 | 0.036 | 66.883 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | ALA | 0 | 0.066 | 0.013 | 66.734 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | THR | 0 | -0.047 | -0.028 | 67.997 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | SER | 0 | 0.006 | -0.004 | 70.649 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | LEU | 0 | 0.021 | 0.027 | 64.235 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | MET | 0 | 0.030 | 0.007 | 67.164 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | GLU | -1 | -0.963 | -0.990 | 69.021 | -4.298 | -4.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | ARG | 1 | 0.790 | 0.898 | 63.325 | 5.009 | 5.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | LEU | 0 | -0.007 | 0.001 | 64.381 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | ARG | 1 | 0.890 | 0.964 | 67.558 | 4.392 | 4.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | PHE | 0 | 0.034 | 0.019 | 69.857 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | PRO | 0 | 0.013 | 0.004 | 73.043 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | VAL | 0 | 0.013 | 0.008 | 76.897 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | SER | 0 | 0.020 | -0.004 | 79.170 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | ALA | 0 | 0.015 | 0.030 | 82.992 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | GLN | 0 | -0.074 | -0.030 | 83.098 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ALA | 0 | -0.003 | 0.001 | 86.535 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | GLY | 0 | -0.009 | 0.002 | 87.179 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | LYS | 1 | 0.875 | 0.918 | 86.164 | 3.598 | 3.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | GLY | 0 | -0.016 | 0.006 | 82.918 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | GLU | -1 | -0.764 | -0.900 | 81.216 | -3.860 | -3.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | LEU | 0 | -0.003 | -0.005 | 74.149 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | CYS | 0 | -0.092 | -0.031 | 76.077 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ALA | 0 | 0.037 | 0.013 | 71.161 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | VAL | 0 | 0.003 | -0.004 | 68.635 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | PHE | 0 | 0.004 | 0.009 | 63.543 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ARG | 1 | 0.986 | 1.002 | 61.026 | 5.159 | 5.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ALA | 0 | -0.006 | -0.005 | 61.173 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | ASP | -1 | -0.734 | -0.852 | 56.875 | -5.567 | -5.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | PRO | 0 | 0.041 | 0.018 | 53.763 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | GLY | 0 | 0.022 | -0.001 | 52.209 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ARG | 1 | 0.700 | 0.838 | 52.852 | 5.394 | 5.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | ASP | -1 | -0.859 | -0.927 | 55.452 | -5.764 | -5.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | GLY | 0 | -0.035 | -0.019 | 57.526 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | PRO | 0 | 0.001 | -0.008 | 59.976 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | TRP | 0 | 0.032 | 0.013 | 57.115 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | GLN | 0 | 0.008 | 0.024 | 54.559 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | SER | 0 | -0.029 | -0.005 | 56.504 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | THR | 0 | -0.007 | -0.005 | 56.810 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | MET | 0 | 0.054 | 0.002 | 50.597 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | LEU | 0 | 0.000 | 0.012 | 52.259 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | GLY | 0 | 0.070 | 0.032 | 52.031 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | GLN | 0 | -0.028 | -0.021 | 51.252 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | LEU | 0 | -0.026 | -0.009 | 47.193 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | CYS | 0 | -0.029 | -0.032 | 47.372 | -0.159 | -0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | GLY | 0 | 0.019 | 0.037 | 48.066 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | TYR | 0 | 0.007 | 0.000 | 43.072 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | TYR | 0 | 0.003 | 0.001 | 41.600 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | THR | 0 | -0.027 | -0.017 | 42.501 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLN | 0 | -0.039 | -0.038 | 44.405 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | TRP | 0 | 0.041 | 0.016 | 46.544 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | SER | 0 | 0.008 | -0.022 | 49.040 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | GLY | 0 | 0.054 | 0.038 | 50.948 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | SER | 0 | -0.019 | -0.030 | 53.679 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | LEU | 0 | 0.013 | 0.016 | 55.244 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | GLU | -1 | -0.915 | -0.962 | 58.393 | -5.271 | -5.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | VAL | 0 | 0.002 | -0.005 | 61.128 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | THR | 0 | 0.007 | -0.001 | 63.930 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | PHE | 0 | -0.038 | -0.025 | 66.246 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | MET | 0 | 0.032 | 0.015 | 69.423 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | PHE | 0 | -0.005 | -0.008 | 71.552 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | THR | 0 | -0.069 | -0.052 | 73.119 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | GLY | 0 | 0.033 | 0.009 | 76.205 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | SER | 0 | -0.022 | -0.018 | 79.998 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | PHE | 0 | 0.025 | -0.004 | 82.357 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | MET | 0 | 0.000 | 0.000 | 83.595 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ALA | 0 | -0.034 | -0.002 | 83.174 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | THR | 0 | -0.013 | -0.008 | 83.570 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | GLY | 0 | 0.064 | 0.012 | 82.886 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | LYS | 1 | 0.815 | 0.917 | 80.446 | 3.899 | 3.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | MET | 0 | -0.004 | 0.016 | 76.462 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | LEU | 0 | -0.028 | -0.014 | 75.285 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | ILE | 0 | 0.005 | 0.007 | 69.535 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | ALA | 0 | 0.026 | 0.005 | 71.165 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | TYR | 0 | -0.044 | -0.046 | 61.727 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | THR | 0 | -0.001 | -0.006 | 67.420 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | PRO | 0 | 0.013 | 0.002 | 63.774 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | PRO | 0 | 0.026 | 0.004 | 59.916 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | GLY | 0 | -0.009 | 0.004 | 62.655 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | GLY | 0 | -0.010 | 0.005 | 64.762 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | PRO | 0 | -0.020 | -0.011 | 67.378 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | LEU | 0 | 0.033 | -0.003 | 69.500 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | PRO | 0 | -0.027 | -0.011 | 70.844 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | LYS | 1 | 0.916 | 0.961 | 74.035 | 4.127 | 4.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | ASP | -1 | -0.800 | -0.886 | 77.154 | -4.012 | -4.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | ARG | 1 | 0.905 | 0.964 | 77.743 | 3.907 | 3.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | ALA | 0 | -0.027 | -0.007 | 78.367 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | THR | 0 | -0.039 | -0.056 | 74.701 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | ALA | 0 | -0.004 | -0.005 | 73.889 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | MET | 0 | -0.060 | -0.016 | 73.768 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | LEU | 0 | -0.018 | -0.010 | 74.348 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | GLY | 0 | -0.007 | 0.018 | 70.470 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | THR | 0 | -0.001 | 0.000 | 66.438 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | HIS | 0 | -0.047 | -0.026 | 69.438 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | VAL | 0 | 0.024 | 0.016 | 70.353 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | ILE | 0 | -0.023 | -0.009 | 72.842 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | TRP | 0 | -0.009 | -0.003 | 73.507 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | ASP | -1 | -0.822 | -0.922 | 76.269 | -3.907 | -3.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | PHE | 0 | -0.014 | 0.003 | 76.746 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | GLY | 0 | 0.058 | 0.015 | 79.146 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | LEU | 0 | -0.042 | -0.026 | 79.291 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | GLN | 0 | 0.003 | 0.020 | 73.963 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | SER | 0 | 0.038 | 0.021 | 73.274 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | SER | 0 | 0.021 | -0.008 | 70.169 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | VAL | 0 | -0.032 | 0.000 | 70.792 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | THR | 0 | 0.036 | 0.011 | 64.481 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | LEU | 0 | -0.050 | -0.012 | 65.776 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | VAL | 0 | 0.035 | 0.008 | 61.539 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | ILE | 0 | -0.022 | -0.008 | 61.003 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | PRO | 0 | -0.005 | -0.007 | 60.237 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | TRP | 0 | 0.013 | 0.006 | 52.377 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | ILE | 0 | 0.002 | 0.009 | 57.946 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | SER | 0 | -0.015 | -0.018 | 53.987 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | ASN | 0 | 0.012 | 0.009 | 55.604 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | THR | 0 | -0.023 | -0.022 | 50.647 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | HIS | 0 | 0.040 | 0.011 | 48.715 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | TYR | 0 | 0.012 | 0.009 | 45.840 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | ARG | 1 | 0.811 | 0.954 | 49.414 | 5.744 | 5.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | ALA | 0 | 0.002 | 0.005 | 48.344 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | HIS | 0 | 0.004 | -0.012 | 48.335 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | ALA | 0 | -0.034 | -0.001 | 51.463 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | ARG | 1 | 0.939 | 0.963 | 49.274 | 6.289 | 6.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | ASP | -1 | -0.843 | -0.916 | 56.021 | -5.353 | -5.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | GLY | 0 | 0.017 | 0.020 | 56.943 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | VAL | 0 | 0.006 | -0.015 | 52.763 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | PHE | 0 | 0.010 | -0.012 | 48.100 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | ASP | -1 | -0.821 | -0.893 | 54.161 | -5.360 | -5.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | TYR | 0 | -0.017 | 0.002 | 52.954 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | TYR | 0 | -0.035 | -0.023 | 49.159 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | THR | 0 | -0.038 | -0.022 | 54.973 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | THR | 0 | -0.008 | -0.027 | 57.647 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | GLY | 0 | 0.006 | 0.023 | 59.328 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | LEU | 0 | -0.033 | -0.011 | 62.962 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | VAL | 0 | 0.034 | 0.019 | 64.738 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | SER | 0 | -0.052 | -0.031 | 67.403 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | ILE | 0 | 0.002 | 0.016 | 69.971 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | TRP | 0 | 0.038 | 0.012 | 73.541 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | TYR | 0 | 0.061 | 0.034 | 77.298 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | GLN | 0 | 0.027 | 0.004 | 79.585 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | THR | 0 | -0.037 | -0.027 | 81.465 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | ASN | 0 | 0.011 | -0.004 | 84.784 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | TYR | 0 | -0.006 | 0.002 | 81.782 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | VAL | 0 | -0.023 | -0.022 | 84.515 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | VAL | 0 | 0.016 | 0.010 | 86.862 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | PRO | 0 | -0.001 | 0.016 | 88.728 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | ILE | 0 | 0.043 | -0.004 | 91.401 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | GLY | 0 | -0.001 | 0.004 | 92.581 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | ALA | 0 | -0.042 | -0.004 | 87.385 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | PRO | 0 | 0.024 | 0.005 | 84.328 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | ASN | 0 | 0.010 | 0.005 | 85.895 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | THR | 0 | -0.040 | -0.025 | 80.801 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | ALA | 0 | -0.018 | 0.013 | 79.312 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | TYR | 0 | 0.028 | 0.003 | 74.560 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | ILE | 0 | -0.015 | 0.010 | 71.461 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | ILE | 0 | 0.019 | 0.014 | 67.484 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | ALA | 0 | -0.018 | -0.001 | 66.115 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | LEU | 0 | 0.017 | 0.012 | 63.457 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | ALA | 0 | 0.002 | -0.007 | 60.212 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | ALA | 0 | 0.036 | 0.031 | 57.216 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | ALA | 0 | -0.025 | -0.016 | 53.822 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | GLN | 0 | 0.018 | 0.002 | 55.820 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | LYS | 1 | 0.913 | 0.937 | 53.685 | 5.685 | 5.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | ASN | 0 | -0.028 | -0.009 | 52.427 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | PHE | 0 | -0.022 | -0.002 | 50.099 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | THR | 0 | 0.007 | 0.002 | 46.225 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | MET | 0 | 0.008 | 0.016 | 45.663 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | LYS | 1 | 0.853 | 0.931 | 41.623 | 7.139 | 7.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | LEU | 0 | -0.002 | -0.007 | 38.428 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | CYS | 0 | -0.003 | 0.008 | 38.727 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | LYS | 1 | 0.825 | 0.923 | 39.287 | 6.820 | 6.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | ASP | -1 | -0.837 | -0.916 | 40.080 | -7.785 | -7.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | THR | 0 | -0.055 | -0.031 | 42.665 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | SER | 0 | 0.010 | -0.012 | 46.476 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | HIS | 0 | -0.052 | -0.014 | 49.061 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | ILE | 0 | -0.005 | 0.003 | 49.902 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | LEU | 0 | 0.003 | 0.006 | 48.352 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | GLN | 0 | -0.039 | -0.012 | 47.914 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | THR | 0 | -0.026 | -0.025 | 49.768 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | ALA | 0 | 0.006 | -0.002 | 52.119 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | SER | 0 | -0.009 | 0.004 | 47.099 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | ILE | 0 | -0.004 | -0.012 | 46.188 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | GLN | -1 | -0.947 | -0.952 | 47.554 | -6.513 | -6.513 | 0.000 | 0.000 | 0.000 | 0.000 |