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: 5YQ1Z
Calculation Name: 4XK8-D-Xray547
Preferred Name:
Target Type:
Ligand Name: chlorophyll a | chlorophyll b | digalactosyl diacyl glycerol (dgdg) | (3s,5r,6s,3's,5'r,6's)-5,6,5',6'-diepoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3'-diol | (3r,3'r,6s)-4,5-didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol | beta-carotene | 1,2-distearoyl-monogalactosyl-diglyceride | 1,2-dipalmitoyl-phosphatidyl-glycerole | dodecyl-beta-d-maltoside | phylloquinone | iron/sulfur cluster | heptyl 1-thio-beta-d-glucopyranoside
Ligand 3-letter code: CLA | CHL | DGD | XAT | LUT | BCR | LMG | LHG | LMT | PQN | SF4 | HTG
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 4XK8
Chain ID: D
UniProt ID: Q01667
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 | 141 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1145864.390184 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1090989.828717 |
| FMO2-HF: Total energy | -54874.561468 |
| FMO2-MP2: Total energy | -55036.451982 |
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:70:THR)
Summations of interaction energy for
fragment #1(A:70: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. |
| 54.044 | 58.29 | 0.236 | -2.158 | -2.323 | -0.018 |
Interaction energy analysis for fragmet #1(A:70: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 | 72 | PRO | 0 | -0.010 | -0.006 | 3.202 | -4.552 | -2.541 | 0.058 | -0.929 | -1.140 | -0.004 |
| 101 | A | 170 | ASP | -1 | -0.716 | -0.825 | 3.787 | -38.863 | -38.581 | 0.001 | -0.051 | -0.232 | 0.000 |
| 102 | A | 171 | GLY | 0 | 0.017 | 0.016 | 2.746 | -12.867 | -11.000 | 0.178 | -1.175 | -0.869 | -0.014 |
| 103 | A | 172 | VAL | 0 | -0.058 | -0.032 | 4.678 | 5.702 | 5.788 | -0.001 | -0.003 | -0.082 | 0.000 |
| 4 | A | 73 | GLU | -1 | -0.866 | -0.925 | 5.674 | -27.955 | -27.955 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 74 | LEU | 0 | -0.018 | -0.010 | 8.094 | 0.651 | 0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 75 | ASP | -1 | -0.901 | -0.962 | 11.341 | -17.249 | -17.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 76 | PRO | 0 | 0.011 | 0.018 | 14.639 | 0.909 | 0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 77 | ASN | 0 | -0.005 | -0.015 | 17.609 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 78 | THR | 0 | -0.045 | -0.027 | 18.049 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 79 | PRO | 0 | 0.034 | 0.018 | 21.189 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 80 | SER | 0 | 0.025 | 0.012 | 23.637 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 81 | PRO | 0 | -0.036 | -0.017 | 24.126 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 82 | ILE | 0 | 0.018 | 0.024 | 27.141 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 83 | PHE | 0 | -0.009 | -0.024 | 30.774 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 84 | GLY | 0 | 0.024 | 0.019 | 32.643 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 85 | GLY | 0 | -0.006 | 0.014 | 34.021 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 86 | SER | 0 | -0.015 | -0.018 | 33.542 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 87 | THR | 0 | 0.023 | 0.001 | 35.391 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 88 | GLY | 0 | 0.006 | 0.020 | 33.346 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 89 | GLY | 0 | -0.026 | -0.013 | 30.489 | -0.341 | -0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 90 | LEU | 0 | -0.029 | -0.018 | 26.132 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 91 | LEU | 0 | 0.059 | 0.027 | 30.217 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 92 | ARG | 1 | 0.983 | 0.981 | 31.350 | 8.574 | 8.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 93 | LYS | 1 | 0.868 | 0.944 | 25.087 | 11.953 | 11.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 94 | ALA | 0 | 0.000 | -0.006 | 27.189 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 95 | GLN | 0 | -0.034 | -0.022 | 27.852 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 96 | VAL | 0 | -0.034 | -0.011 | 30.302 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 97 | GLU | -1 | -0.916 | -0.954 | 27.135 | -10.903 | -10.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 98 | GLU | -1 | -0.721 | -0.839 | 22.602 | -14.211 | -14.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 99 | PHE | 0 | -0.069 | -0.026 | 22.657 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 100 | TYR | 0 | -0.056 | -0.058 | 18.371 | -0.973 | -0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 101 | VAL | 0 | 0.027 | 0.017 | 17.118 | 0.911 | 0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 102 | ILE | 0 | -0.037 | -0.027 | 16.795 | -1.086 | -1.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 103 | THR | 0 | 0.059 | 0.029 | 14.112 | 0.717 | 0.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 104 | TRP | 0 | -0.032 | -0.053 | 15.996 | -0.789 | -0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 105 | ASP | -1 | -0.878 | -0.932 | 16.806 | -14.958 | -14.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 106 | SER | 0 | -0.028 | -0.034 | 18.493 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 107 | PRO | 0 | -0.004 | -0.015 | 21.519 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 108 | LYS | 1 | 0.976 | 1.001 | 23.815 | 10.588 | 10.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 109 | GLU | -1 | -0.874 | -0.913 | 26.462 | -10.169 | -10.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 110 | GLN | 0 | -0.071 | -0.059 | 24.989 | 0.562 | 0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 111 | ILE | 0 | 0.039 | 0.031 | 28.935 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 112 | PHE | 0 | -0.035 | -0.010 | 25.881 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 113 | GLU | -1 | -0.893 | -0.939 | 28.626 | -9.539 | -9.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 114 | MET | 0 | 0.002 | 0.003 | 27.727 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 115 | PRO | 0 | -0.049 | -0.037 | 24.654 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 116 | THR | 0 | -0.040 | -0.011 | 27.799 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 117 | GLY | 0 | 0.056 | 0.039 | 30.514 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 118 | GLY | 0 | 0.042 | 0.012 | 33.277 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 119 | ALA | 0 | -0.022 | -0.015 | 32.096 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 120 | ALA | 0 | 0.010 | 0.007 | 29.244 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 121 | ILE | 0 | 0.022 | 0.008 | 30.118 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 122 | MET | 0 | -0.108 | -0.011 | 24.375 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 123 | ARG | 1 | 0.979 | 0.964 | 25.435 | 11.072 | 11.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 124 | GLU | -1 | -0.918 | -0.947 | 24.886 | -11.163 | -11.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 125 | GLY | 0 | 0.048 | 0.034 | 21.206 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 126 | PRO | 0 | 0.012 | 0.006 | 18.058 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 127 | ASN | 0 | -0.044 | -0.020 | 19.758 | 1.119 | 1.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 128 | LEU | 0 | 0.045 | 0.025 | 18.497 | -0.792 | -0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 129 | LEU | 0 | -0.011 | -0.020 | 20.761 | 0.854 | 0.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 130 | LYS | 1 | 0.978 | 0.995 | 21.363 | 10.742 | 10.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 131 | LEU | 0 | -0.027 | -0.024 | 21.894 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 132 | ALA | 0 | 0.099 | 0.041 | 23.943 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 133 | ARG | 1 | 0.832 | 0.892 | 23.776 | 11.404 | 11.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 134 | LYS | 1 | 1.023 | 1.018 | 15.420 | 17.830 | 17.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 135 | GLU | -1 | -0.841 | -0.897 | 19.940 | -12.029 | -12.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 136 | GLN | 0 | 0.055 | 0.024 | 22.334 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 137 | CYS | 0 | 0.014 | 0.026 | 18.156 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 138 | LEU | 0 | 0.012 | 0.005 | 16.243 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 139 | ALA | 0 | 0.018 | 0.024 | 18.941 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 140 | LEU | 0 | 0.002 | 0.008 | 21.365 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 141 | GLY | 0 | 0.063 | 0.011 | 17.752 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 142 | THR | 0 | -0.067 | -0.041 | 18.637 | -0.317 | -0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 143 | ARG | 1 | 0.919 | 0.948 | 20.077 | 11.352 | 11.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 144 | LEU | 0 | 0.002 | 0.006 | 19.634 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 145 | ARG | 1 | 0.857 | 0.918 | 14.651 | 17.633 | 17.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 146 | SER | 0 | -0.051 | -0.020 | 19.133 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 147 | LYS | 1 | 0.929 | 0.961 | 22.211 | 10.747 | 10.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 148 | TYR | 0 | -0.051 | -0.057 | 22.767 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 149 | LYS | 1 | 0.833 | 0.935 | 20.602 | 12.369 | 12.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 150 | ILE | 0 | 0.049 | 0.045 | 18.037 | -0.366 | -0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 151 | LYS | 1 | 0.880 | 0.937 | 7.946 | 28.784 | 28.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 152 | TYR | 0 | 0.031 | 0.026 | 13.860 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 153 | GLN | 0 | -0.019 | -0.013 | 10.016 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 154 | PHE | 0 | -0.026 | -0.023 | 12.432 | 1.704 | 1.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 155 | TYR | 0 | 0.045 | 0.024 | 11.553 | -2.403 | -2.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 156 | ARG | 1 | 0.815 | 0.899 | 15.028 | 17.327 | 17.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 157 | VAL | 0 | 0.021 | 0.009 | 17.559 | -0.915 | -0.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 158 | PHE | 0 | 0.041 | 0.011 | 18.527 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 159 | PRO | 0 | -0.023 | -0.015 | 22.986 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 160 | ASN | 0 | -0.036 | -0.009 | 22.446 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 161 | GLY | 0 | 0.028 | 0.020 | 22.997 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 162 | GLU | -1 | -0.948 | -0.959 | 18.136 | -17.334 | -17.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 163 | VAL | 0 | 0.012 | 0.002 | 14.820 | 0.333 | 0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 164 | GLN | 0 | 0.038 | 0.026 | 13.853 | -0.506 | -0.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 165 | TYR | 0 | 0.004 | -0.018 | 6.755 | 0.935 | 0.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 166 | LEU | 0 | -0.113 | -0.056 | 11.014 | -0.806 | -0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 167 | HIS | 0 | -0.034 | -0.013 | 10.249 | -1.569 | -1.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 168 | PRO | 0 | 0.063 | 0.025 | 7.847 | 0.962 | 0.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 169 | LYS | 1 | 0.940 | 0.985 | 6.857 | 26.078 | 26.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 173 | TYR | 0 | -0.038 | -0.031 | 7.205 | 0.749 | 0.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 174 | PRO | 0 | 0.023 | 0.004 | 10.729 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 175 | GLU | -1 | -0.802 | -0.887 | 12.433 | -18.233 | -18.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 176 | LYS | 1 | 0.933 | 0.987 | 10.912 | 22.946 | 22.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 177 | VAL | 0 | 0.041 | 0.015 | 12.097 | -1.437 | -1.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 178 | ASN | 0 | -0.025 | -0.036 | 5.534 | 1.431 | 1.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 179 | ALA | 0 | 0.030 | 0.023 | 8.844 | 1.314 | 1.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 180 | GLY | 0 | 0.003 | -0.001 | 7.848 | -3.650 | -3.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 181 | ARG | 1 | 0.750 | 0.850 | 7.765 | 28.836 | 28.836 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 182 | GLN | 0 | 0.023 | 0.017 | 10.388 | 2.165 | 2.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 183 | GLY | 0 | -0.014 | -0.003 | 13.278 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 184 | VAL | 0 | 0.004 | -0.012 | 15.680 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 185 | GLY | 0 | 0.009 | 0.006 | 18.434 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 186 | GLN | 0 | -0.031 | -0.002 | 20.959 | 0.768 | 0.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 187 | ASN | 0 | 0.030 | 0.007 | 22.774 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 188 | PHE | 0 | 0.000 | 0.002 | 21.585 | 0.173 | 0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 189 | ARG | 1 | 0.799 | 0.872 | 27.490 | 10.499 | 10.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 190 | SER | 0 | 0.007 | 0.005 | 30.607 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 191 | ILE | 0 | 0.067 | 0.017 | 31.047 | 0.214 | 0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 192 | GLY | 0 | 0.001 | 0.000 | 33.059 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 193 | LYS | 1 | 0.908 | 0.959 | 35.141 | 8.946 | 8.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 194 | ASN | 0 | 0.012 | 0.019 | 32.781 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 195 | VAL | 0 | 0.048 | 0.037 | 35.715 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 196 | SER | 0 | 0.059 | 0.020 | 38.202 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 197 | PRO | 0 | 0.028 | -0.006 | 39.952 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 198 | ILE | 0 | -0.024 | -0.015 | 41.001 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 199 | GLU | -1 | -0.898 | -0.949 | 39.936 | -7.418 | -7.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 200 | VAL | 0 | -0.015 | 0.007 | 36.165 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 201 | LYS | 1 | 0.911 | 0.978 | 39.323 | 6.957 | 6.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 202 | PHE | 0 | -0.022 | -0.028 | 42.106 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 203 | THR | 0 | -0.008 | 0.004 | 37.273 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 204 | GLY | 0 | -0.002 | -0.008 | 35.074 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 205 | LYS | 1 | 0.903 | 0.956 | 29.651 | 10.020 | 10.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 206 | GLN | 0 | 0.036 | 0.023 | 32.182 | 0.471 | 0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 207 | PRO | 0 | -0.007 | -0.011 | 33.018 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 208 | TYR | 0 | -0.023 | -0.016 | 29.075 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 209 | ASP | -1 | -0.871 | -0.926 | 28.374 | -11.012 | -11.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 210 | LEU | -1 | -0.913 | -0.929 | 28.343 | -10.939 | -10.939 | 0.000 | 0.000 | 0.000 | 0.000 |