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: LRJG9
Calculation Name: 6SF7-A-Xray547
Preferred Name:
Target Type:
Ligand Name: sulfate ion | tetraethylene glycol | di(hydroxyethyl)ether | 1,2-ethanediol
Ligand 3-letter code: SO4 | PG4 | PEG | EDO
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 6SF7
Chain ID: A
Base Structure: X-ray
Registration Date: 2025-10-06
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 203 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2268918.622994 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2192938.795142 |
| FMO2-HF: Total energy | -75979.827852 |
| FMO2-MP2: Total energy | -76204.779438 |
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:GLU)
Summations of interaction energy for
fragment #1(A:1:GLU)
| 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. |
| -14.183 | -11.182 | 0.008 | -0.999 | -2.009 | 0 |
Interaction energy analysis for fragmet #1(A:1:GLU)
| 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 | THR | 0 | -0.030 | -0.008 | 3.300 | 6.268 | 8.576 | 0.011 | -0.858 | -1.460 | 0.000 |
| 134 | A | 134 | THR | 0 | 0.040 | 0.017 | 3.712 | -1.487 | -1.200 | 0.000 | -0.031 | -0.256 | 0.000 |
| 135 | A | 135 | GLY | 0 | 0.057 | 0.013 | 3.872 | -2.457 | -2.378 | -0.001 | -0.065 | -0.014 | 0.000 |
| 136 | A | 136 | LYS | 1 | 0.841 | 0.937 | 4.155 | 20.232 | 20.486 | -0.001 | -0.026 | -0.227 | 0.000 |
| 148 | A | 148 | ASP | -1 | -0.822 | -0.925 | 4.575 | -27.577 | -27.504 | -0.001 | -0.019 | -0.052 | 0.000 |
| 4 | A | 4 | VAL | 0 | 0.059 | 0.023 | 5.512 | -2.135 | -2.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | LYS | 1 | 0.967 | 0.986 | 9.291 | -3.614 | -3.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | GLN | 0 | 0.011 | 0.019 | 11.454 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | ILE | 0 | -0.034 | -0.021 | 13.404 | 0.500 | 0.500 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | THR | 0 | 0.022 | 0.013 | 16.646 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ASN | 0 | 0.031 | -0.002 | 19.147 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | THR | 0 | 0.011 | -0.004 | 19.898 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ASN | 0 | 0.022 | 0.000 | 21.305 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | VAL | 0 | -0.004 | 0.010 | 19.044 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ALA | 0 | 0.032 | 0.036 | 20.415 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | PRO | 0 | -0.004 | -0.013 | 15.070 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | TYR | 0 | -0.002 | -0.035 | 12.543 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | SER | 0 | -0.006 | 0.001 | 18.883 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | GLY | 0 | 0.034 | 0.029 | 21.488 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | VAL | 0 | -0.034 | -0.012 | 18.346 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | THR | 0 | -0.034 | -0.058 | 21.805 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | TRP | 0 | -0.027 | -0.016 | 23.910 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | MET | 0 | 0.013 | 0.023 | 25.838 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | GLY | 0 | 0.043 | 0.023 | 28.370 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ALA | 0 | -0.005 | -0.003 | 28.820 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | GLY | 0 | 0.023 | 0.010 | 24.568 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | THR | 0 | -0.043 | -0.004 | 19.749 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLY | 0 | 0.070 | 0.039 | 23.012 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | PHE | 0 | -0.015 | -0.015 | 21.064 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | VAL | 0 | -0.013 | 0.009 | 23.268 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | VAL | 0 | 0.007 | -0.004 | 24.495 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | GLY | 0 | 0.017 | 0.010 | 26.734 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ASN | 0 | -0.079 | -0.064 | 30.000 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | HIS | 0 | -0.039 | -0.014 | 32.503 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | THR | 0 | 0.003 | -0.011 | 30.262 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ILE | 0 | -0.006 | -0.014 | 26.535 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ILE | 0 | 0.013 | 0.017 | 23.753 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | THR | 0 | 0.015 | -0.015 | 24.377 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ASN | 0 | -0.012 | -0.015 | 23.745 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | LYS | 1 | 0.871 | 0.940 | 25.850 | 1.084 | 1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ALA | 0 | -0.015 | 0.008 | 26.095 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | VAL | 0 | -0.029 | -0.002 | 25.736 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | THR | 0 | 0.018 | -0.042 | 28.684 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | TYR | 0 | -0.034 | -0.004 | 31.695 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | HIS | 0 | -0.109 | -0.056 | 30.839 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | MET | 0 | -0.049 | -0.006 | 31.680 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | LYS | 1 | 0.926 | 0.977 | 35.305 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | VAL | 0 | 0.019 | 0.003 | 37.720 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | GLY | 0 | -0.029 | -0.018 | 39.495 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | ASP | -1 | -0.831 | -0.917 | 35.974 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | GLU | -1 | -0.823 | -0.900 | 34.898 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ILE | 0 | 0.017 | 0.026 | 29.291 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | LYS | 1 | 0.833 | 0.919 | 28.226 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ALA | 0 | 0.023 | 0.016 | 27.159 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | HIS | 1 | 0.830 | 0.933 | 22.774 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | PRO | 0 | -0.030 | 0.002 | 24.275 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ASN | 0 | -0.005 | -0.011 | 20.921 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | GLY | 0 | 0.024 | 0.023 | 24.190 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | PHE | 0 | 0.001 | -0.011 | 25.749 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | TYR | 0 | -0.013 | -0.013 | 29.130 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ASN | 0 | 0.051 | 0.051 | 27.884 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ASN | 0 | 0.023 | -0.017 | 29.780 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | GLY | 0 | 0.074 | 0.056 | 27.489 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | GLY | 0 | -0.004 | -0.003 | 28.116 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | GLY | 0 | -0.023 | -0.013 | 29.771 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | LEU | 0 | -0.037 | -0.016 | 31.391 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | TYR | 0 | -0.013 | -0.015 | 31.828 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | LYS | 1 | 0.900 | 0.962 | 34.569 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | VAL | 0 | 0.020 | 0.010 | 33.837 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | THR | 0 | -0.008 | -0.010 | 36.455 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | LYS | 1 | 0.870 | 0.942 | 36.892 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | ILE | 0 | 0.019 | 0.005 | 33.582 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | VAL | 0 | -0.012 | 0.001 | 33.758 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | ASP | -1 | -0.785 | -0.873 | 31.768 | -0.751 | -0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | TYR | 0 | -0.069 | -0.029 | 29.213 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | PRO | 0 | 0.005 | -0.009 | 31.614 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | GLY | 0 | 0.011 | 0.026 | 31.497 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | LYS | 1 | 0.875 | 0.904 | 27.698 | 1.337 | 1.337 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | GLU | -1 | -0.799 | -0.881 | 25.292 | -1.372 | -1.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | ASP | -1 | -0.771 | -0.895 | 24.265 | -1.253 | -1.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ILE | 0 | -0.040 | -0.025 | 24.157 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ALA | 0 | 0.025 | 0.011 | 26.389 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | VAL | 0 | -0.025 | -0.008 | 27.975 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | VAL | 0 | -0.001 | -0.003 | 30.366 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | GLN | 0 | -0.074 | -0.050 | 31.701 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | VAL | 0 | 0.004 | 0.000 | 32.588 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | GLU | -1 | -0.888 | -0.940 | 35.329 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | GLU | -1 | -0.805 | -0.901 | 36.201 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | LYS | 1 | 0.944 | 0.965 | 36.679 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | SER | 0 | 0.016 | -0.001 | 35.882 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | THR | 0 | -0.049 | -0.041 | 37.183 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | GLN | 0 | -0.014 | -0.009 | 37.056 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | PRO | 0 | 0.066 | 0.036 | 35.115 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | LYS | 1 | 0.777 | 0.894 | 38.193 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | GLY | 0 | 0.034 | 0.007 | 39.872 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ARG | 1 | 0.863 | 0.952 | 32.113 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | LYS | 1 | 0.845 | 0.915 | 35.970 | -0.180 | -0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | PHE | 0 | 0.065 | 0.016 | 28.977 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | LYS | 1 | 0.872 | 0.934 | 30.945 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | ASP | -1 | -0.877 | -0.913 | 31.015 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | PHE | 0 | -0.036 | -0.022 | 29.807 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | THR | 0 | -0.036 | -0.025 | 26.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | SER | 0 | -0.022 | -0.023 | 22.882 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | LYS | 1 | 0.884 | 0.940 | 24.573 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | PHE | 0 | -0.016 | -0.008 | 17.409 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ASN | 0 | 0.000 | 0.005 | 21.943 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | ILE | 0 | -0.011 | -0.008 | 21.030 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ALA | 0 | 0.049 | 0.038 | 17.726 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | SER | 0 | -0.010 | -0.005 | 19.750 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | GLU | -1 | -0.838 | -0.909 | 18.251 | -1.530 | -1.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | ALA | 0 | 0.006 | 0.003 | 14.137 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | LYS | 1 | 0.814 | 0.885 | 13.885 | 1.933 | 1.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | GLU | -1 | -0.822 | -0.918 | 11.777 | -4.808 | -4.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | ASN | 0 | -0.043 | -0.027 | 7.883 | -1.320 | -1.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | GLU | -1 | -0.853 | -0.907 | 7.489 | -3.732 | -3.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | PRO | 0 | -0.003 | -0.017 | 5.736 | -1.777 | -1.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ILE | 0 | -0.047 | -0.016 | 6.651 | 2.240 | 2.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | SER | 0 | -0.051 | -0.049 | 7.663 | -0.887 | -0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | VAL | 0 | 0.025 | 0.020 | 9.944 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | ILE | 0 | -0.004 | -0.007 | 12.380 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | GLY | 0 | 0.038 | 0.003 | 14.946 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | TYR | 0 | -0.049 | -0.048 | 17.780 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | PRO | 0 | 0.004 | 0.016 | 16.590 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ASN | 0 | 0.021 | 0.001 | 18.954 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | PRO | 0 | 0.035 | 0.034 | 22.396 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ASN | 0 | 0.047 | 0.016 | 24.976 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | GLY | 0 | -0.011 | 0.000 | 26.411 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | ASN | 0 | -0.002 | -0.020 | 26.646 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | LYS | 0 | -0.050 | -0.021 | 22.636 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | LEU | 0 | 0.024 | 0.013 | 24.188 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | GLN | 0 | 0.019 | 0.028 | 19.584 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | MET | 0 | 0.005 | 0.018 | 17.110 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | TYR | 0 | -0.008 | -0.021 | 13.559 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | GLU | -1 | -0.835 | -0.877 | 9.754 | 1.370 | 1.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | SER | 0 | -0.045 | -0.034 | 8.850 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | VAL | 0 | 0.007 | 0.004 | 5.647 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | LEU | 0 | -0.112 | -0.059 | 7.366 | -0.885 | -0.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | SER | 0 | 0.025 | 0.022 | 10.382 | 0.482 | 0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | VAL | 0 | -0.024 | -0.014 | 14.065 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | ASN | 0 | -0.027 | -0.009 | 16.819 | 0.349 | 0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | GLY | 0 | 0.043 | 0.030 | 20.364 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | ASN | 0 | -0.041 | -0.029 | 22.158 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | ILE | 0 | -0.021 | -0.001 | 18.120 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | VAL | 0 | 0.004 | 0.011 | 13.469 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | SER | 0 | -0.030 | -0.026 | 13.387 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | SER | 0 | 0.003 | -0.004 | 8.986 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | ALA | 0 | 0.008 | 0.015 | 6.702 | -1.387 | -1.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | ILE | 0 | -0.020 | 0.010 | 8.054 | 1.218 | 1.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | ILE | 0 | -0.001 | 0.014 | 10.388 | 0.941 | 0.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | GLN | 0 | 0.034 | 0.017 | 14.070 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | PRO | 0 | 0.034 | 0.033 | 17.626 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | GLY | 0 | -0.008 | 0.001 | 20.574 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | SER | 0 | -0.045 | -0.042 | 17.619 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | SER | 0 | 0.031 | 0.035 | 19.616 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | GLY | 0 | 0.020 | 0.013 | 21.833 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | SER | 0 | -0.042 | -0.049 | 17.428 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | PRO | 0 | -0.017 | 0.011 | 17.166 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | ILE | 0 | 0.000 | -0.003 | 11.278 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | LEU | 0 | -0.048 | -0.016 | 13.128 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | ASN | 0 | 0.072 | 0.023 | 11.809 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | SER | 0 | 0.038 | 0.013 | 9.898 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | LYS | 1 | 0.919 | 0.969 | 11.222 | 0.363 | 0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | HIS | 1 | 0.886 | 0.940 | 13.854 | -0.878 | -0.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | GLU | -1 | -0.864 | -0.915 | 15.209 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | ALA | 0 | 0.002 | -0.011 | 16.333 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | ILE | 0 | 0.011 | -0.004 | 12.700 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | GLY | 0 | 0.032 | -0.002 | 17.062 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | VAL | 0 | -0.045 | -0.006 | 18.366 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | ILE | 0 | -0.010 | -0.007 | 14.206 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | TYR | 0 | 0.004 | -0.001 | 18.378 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | ALA | 0 | -0.006 | 0.005 | 18.842 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | GLY | 0 | 0.068 | 0.024 | 15.735 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | ASN | 0 | -0.059 | -0.038 | 13.275 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | LYS | 0 | 0.000 | 0.048 | 16.290 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | PRO | 0 | 0.021 | -0.004 | 18.241 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | SER | 0 | -0.016 | -0.024 | 21.049 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | GLY | 0 | 0.003 | -0.021 | 19.960 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | GLU | -1 | -0.917 | -0.958 | 13.610 | -2.433 | -2.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | SER | 0 | -0.028 | 0.007 | 14.426 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | THR | 0 | 0.024 | 0.000 | 9.879 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | ARG | 1 | 0.935 | 0.964 | 9.264 | 4.874 | 4.874 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | GLY | 0 | 0.051 | 0.037 | 11.275 | 1.050 | 1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | PHE | 0 | -0.038 | -0.031 | 13.166 | -0.617 | -0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | ALA | 0 | 0.050 | 0.017 | 16.038 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | VAL | 0 | -0.010 | 0.002 | 17.837 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | TYR | 0 | 0.008 | -0.001 | 17.804 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | PHE | 0 | -0.027 | -0.009 | 19.727 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | SER | 0 | 0.045 | 0.000 | 21.780 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | PRO | 0 | 0.014 | -0.023 | 23.840 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | GLU | -1 | -0.867 | -0.909 | 27.274 | -1.060 | -1.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | ILE | 0 | 0.023 | 0.017 | 24.392 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | LYS | 1 | 0.830 | 0.901 | 22.722 | 1.041 | 1.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | LYS | 1 | 0.857 | 0.912 | 26.985 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | PHE | 0 | 0.020 | 0.013 | 28.732 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | ILE | 0 | 0.037 | 0.022 | 25.213 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | ALA | 0 | -0.007 | -0.005 | 29.568 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | ASP | -1 | -0.873 | -0.924 | 31.667 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | ASN | 0 | -0.049 | -0.037 | 32.697 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 201 | LEU | 0 | -0.008 | -0.001 | 29.863 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | ASP | -1 | -0.800 | -0.871 | 32.952 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | LYS | 0 | 0.056 | 0.071 | 35.419 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |