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: G78R1
Calculation Name: 7F9O-j-Other547
Preferred Name:
Target Type:
Ligand Name: chlorophyll a | chlorophyll b | chlorophyll a isomer | 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 | 1,2-di-o-acyl-3-o-[6-deoxy-6-sulfo-alpha-d-glucopyranosyl]-sn-glycerol | beta-carotene | 1,2-distearoyl-monogalactosyl-diglyceride | 1,2-dipalmitoyl-phosphatidyl-glycerole | phylloquinone | iron/sulfur cluster
Ligand 3-letter code: CLA | CHL | CL0 | DGD | XAT | LUT | SQD | BCR | LMG | LHG | PQN | SF4
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7F9O
Chain ID: j
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 | 158 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1166704.595816 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1106469.10812 |
| FMO2-HF: Total energy | -60235.487696 |
| FMO2-MP2: Total energy | -60414.10819 |
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:78:ASP)
Summations of interaction energy for
fragment #1(A:78:ASP)
| 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. |
| -39.295 | -34.08 | 11.25 | -7.512 | -8.952 | -0.052 |
Interaction energy analysis for fragmet #1(A:78:ASP)
| 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 | 80 | ALA | 0 | 0.023 | 0.008 | 3.879 | -5.587 | -4.237 | -0.002 | -0.496 | -0.852 | 0.003 |
| 4 | A | 81 | GLY | 0 | 0.032 | 0.024 | 3.549 | 0.861 | 1.481 | 0.015 | -0.189 | -0.446 | 0.000 |
| 5 | A | 82 | LEU | 0 | -0.042 | -0.012 | 3.328 | -1.990 | -0.670 | 0.161 | -0.492 | -0.989 | -0.004 |
| 6 | A | 83 | THR | 0 | 0.011 | -0.006 | 1.997 | -22.806 | -23.516 | 7.986 | -3.925 | -3.351 | -0.049 |
| 7 | A | 84 | PRO | 0 | 0.066 | 0.027 | 2.921 | 0.296 | 0.733 | 0.031 | -0.103 | -0.365 | 0.000 |
| 62 | A | 139 | LEU | 0 | 0.001 | 0.006 | 1.919 | -3.460 | -3.378 | 2.975 | -1.217 | -1.839 | -0.013 |
| 63 | A | 140 | CYS | 0 | -0.103 | -0.049 | 5.286 | 4.151 | 4.213 | -0.001 | -0.001 | -0.059 | 0.000 |
| 78 | A | 155 | ARG | 1 | 0.943 | 0.979 | 2.957 | -19.257 | -17.203 | 0.085 | -1.089 | -1.051 | 0.011 |
| 8 | A | 85 | CYS | 0 | -0.089 | -0.048 | 5.626 | 1.455 | 1.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 86 | LYS | 0 | 0.008 | 0.046 | 8.646 | 1.020 | 1.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 87 | GLU | -1 | -0.800 | -0.903 | 7.044 | -4.758 | -4.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 88 | SER | 0 | -0.063 | -0.014 | 8.454 | 0.914 | 0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 89 | LYS | 1 | 0.924 | 0.929 | 9.860 | 4.399 | 4.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 90 | ALA | 0 | 0.024 | 0.016 | 12.681 | 0.441 | 0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 91 | PHE | 0 | 0.061 | 0.031 | 12.127 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 92 | ALA | 0 | 0.059 | 0.033 | 14.179 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 93 | LYS | 1 | 0.896 | 0.948 | 16.685 | 2.289 | 2.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 94 | ARG | 1 | 0.905 | 0.958 | 16.444 | 2.558 | 2.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 95 | GLU | -1 | -0.827 | -0.915 | 18.367 | -1.187 | -1.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 96 | LYS | 1 | 1.024 | 1.027 | 20.163 | 1.251 | 1.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 97 | GLN | 0 | -0.040 | -0.047 | 22.291 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 98 | SER | 0 | -0.065 | -0.026 | 22.320 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 99 | VAL | 0 | 0.081 | 0.021 | 23.716 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 100 | LYS | 1 | 0.925 | 0.997 | 26.197 | 1.030 | 1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 101 | LYS | 1 | 0.926 | 0.975 | 26.766 | 1.082 | 1.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 102 | LEU | 0 | 0.008 | 0.008 | 27.328 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 103 | ASN | 0 | 0.011 | -0.015 | 28.889 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 104 | SER | 0 | -0.013 | -0.010 | 32.025 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 105 | SER | 0 | -0.034 | -0.013 | 33.673 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 106 | LEU | 0 | 0.027 | 0.011 | 34.152 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 107 | LYS | 1 | 0.828 | 0.910 | 34.236 | 0.616 | 0.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 108 | LYS | 1 | 0.951 | 0.980 | 38.385 | 0.543 | 0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 109 | TYR | 0 | -0.018 | 0.005 | 38.444 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 110 | ALA | 0 | 0.064 | 0.044 | 42.764 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 111 | PRO | 0 | -0.010 | -0.021 | 40.876 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 112 | ASP | -1 | -0.861 | -0.924 | 40.846 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 113 | SER | 0 | -0.020 | -0.007 | 42.502 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 114 | ALA | 0 | 0.068 | 0.022 | 41.284 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 115 | PRO | 0 | 0.019 | -0.002 | 39.420 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 116 | ALA | 0 | 0.016 | 0.017 | 37.770 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 117 | LEU | 0 | 0.023 | 0.010 | 36.663 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 118 | ALA | 0 | 0.020 | 0.014 | 35.569 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 119 | ILE | 0 | -0.015 | -0.009 | 32.986 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 120 | GLN | 0 | 0.018 | 0.012 | 31.444 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 121 | ALA | 0 | 0.079 | 0.048 | 31.081 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 122 | THR | 0 | -0.143 | -0.097 | 29.192 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 123 | ILE | 0 | -0.043 | -0.026 | 27.444 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 124 | ASP | -1 | -0.866 | -0.933 | 26.266 | -0.786 | -0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 125 | LYS | 1 | 0.994 | 0.998 | 25.478 | 0.773 | 0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 126 | THR | 0 | -0.078 | -0.040 | 22.598 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 127 | LYS | 1 | 0.936 | 0.977 | 21.663 | 0.808 | 0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 128 | ARG | 1 | 0.909 | 0.944 | 20.021 | 0.931 | 0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 129 | ARG | 1 | 0.922 | 0.970 | 18.643 | 1.468 | 1.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 130 | PHE | 0 | -0.032 | -0.018 | 16.584 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 131 | GLU | -1 | -0.907 | -0.965 | 15.927 | -1.706 | -1.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 132 | ASN | 0 | 0.019 | 0.015 | 16.521 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 133 | TYR | 0 | 0.008 | -0.011 | 12.987 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 134 | GLY | 0 | 0.011 | 0.004 | 12.177 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 135 | LYS | 0 | 0.007 | 0.009 | 13.274 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 136 | PHE | 0 | -0.025 | -0.013 | 12.498 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 137 | GLY | 0 | 0.031 | 0.009 | 8.172 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 138 | LEU | 0 | -0.025 | 0.000 | 6.744 | -1.778 | -1.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 141 | GLY | 0 | 0.062 | 0.042 | 6.822 | -1.478 | -1.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 142 | SER | 0 | 0.017 | -0.007 | 9.318 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 143 | ASP | -1 | -0.886 | -0.932 | 10.570 | -2.801 | -2.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 144 | GLY | 0 | -0.072 | -0.053 | 12.095 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 145 | LEU | 0 | 0.009 | -0.008 | 11.925 | 0.585 | 0.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 146 | PRO | 0 | 0.016 | 0.013 | 10.007 | -0.809 | -0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 147 | HIS | 0 | -0.041 | -0.029 | 8.004 | 0.857 | 0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 148 | LEU | 0 | 0.039 | 0.031 | 8.136 | -0.963 | -0.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 149 | ILE | 0 | -0.013 | -0.005 | 5.613 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 150 | VAL | 0 | 0.024 | 0.004 | 9.039 | 0.677 | 0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 151 | SER | 0 | -0.039 | -0.023 | 10.355 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 152 | GLY | 0 | 0.016 | 0.014 | 12.296 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 153 | ASP | -1 | -0.868 | -0.927 | 7.863 | 3.900 | 3.900 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 154 | GLN | 0 | -0.007 | -0.014 | 11.367 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 156 | HIS | 0 | -0.023 | -0.015 | 6.222 | -1.848 | -1.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 157 | TRP | 0 | 0.004 | 0.007 | 9.264 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 158 | GLY | 0 | 0.056 | 0.026 | 12.946 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 159 | GLU | -1 | -0.932 | -0.969 | 11.673 | -2.467 | -2.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 160 | PHE | 0 | -0.020 | -0.022 | 14.942 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 161 | ILE | 0 | 0.047 | 0.028 | 16.192 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 162 | THR | 0 | 0.003 | -0.002 | 18.304 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 163 | PRO | 0 | 0.025 | 0.005 | 18.410 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 164 | GLY | 0 | 0.044 | 0.035 | 20.679 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 165 | VAL | 0 | 0.002 | -0.014 | 22.385 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 166 | LEU | 0 | -0.013 | 0.012 | 24.073 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 167 | PHE | 0 | 0.009 | -0.006 | 25.040 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 168 | LEU | 0 | 0.018 | 0.003 | 25.548 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 169 | TYR | 0 | -0.038 | -0.002 | 28.329 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 170 | ILE | 0 | 0.013 | 0.002 | 29.692 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 171 | ALA | 0 | 0.008 | -0.004 | 30.626 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 172 | GLY | 0 | 0.039 | 0.014 | 32.169 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 173 | TRP | 0 | -0.031 | 0.001 | 34.048 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 174 | ILE | 0 | -0.026 | -0.023 | 33.869 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 175 | GLY | 0 | 0.019 | 0.012 | 36.369 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 176 | TRP | 0 | -0.017 | -0.005 | 37.946 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 177 | VAL | 0 | -0.019 | 0.001 | 39.783 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 178 | GLY | 0 | 0.023 | 0.020 | 41.143 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 179 | ARG | 1 | 0.861 | 0.911 | 42.253 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 180 | SER | 0 | -0.066 | -0.042 | 43.956 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 181 | TYR | 0 | -0.019 | -0.030 | 45.741 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 182 | LEU | 0 | 0.019 | 0.008 | 46.792 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 183 | ILE | 0 | 0.033 | 0.014 | 46.922 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 184 | ALA | 0 | -0.040 | 0.001 | 50.042 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 185 | VAL | 0 | -0.009 | -0.012 | 51.088 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 186 | SER | 0 | -0.034 | -0.018 | 52.751 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 187 | GLY | 0 | 0.006 | 0.019 | 54.551 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 188 | GLU | -1 | -0.900 | -0.971 | 56.227 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 189 | LYS | 1 | 0.889 | 0.939 | 59.541 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 190 | LYS | 1 | 0.957 | 0.955 | 59.845 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 191 | PRO | 0 | 0.105 | 0.075 | 54.584 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 192 | ALA | 0 | 0.107 | 0.063 | 54.479 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 193 | MET | 0 | -0.074 | -0.054 | 55.134 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 194 | ARG | 1 | 0.884 | 0.959 | 54.238 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 195 | GLU | -1 | -0.915 | -0.942 | 50.656 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 196 | ILE | 0 | -0.043 | -0.022 | 50.547 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 197 | ILE | 0 | -0.056 | -0.030 | 52.515 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 198 | ILE | 0 | 0.018 | 0.011 | 47.440 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 199 | ASP | -1 | -0.855 | -0.936 | 51.767 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 200 | VAL | 0 | 0.014 | -0.003 | 50.117 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 201 | GLU | -1 | -0.830 | -0.889 | 51.012 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 202 | LEU | 0 | -0.010 | 0.005 | 50.554 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 203 | ALA | 0 | 0.030 | -0.001 | 47.597 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 204 | ALA | 0 | -0.022 | -0.006 | 47.285 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 205 | ARG | 1 | 0.816 | 0.889 | 47.810 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 206 | ILE | 0 | -0.045 | -0.014 | 45.639 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 207 | ILE | 0 | 0.027 | 0.007 | 41.648 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 208 | PRO | 0 | -0.003 | -0.005 | 41.859 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 209 | ARG | 1 | 0.891 | 0.942 | 41.516 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 210 | GLY | 0 | 0.067 | 0.036 | 38.610 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 211 | PHE | 0 | 0.019 | -0.015 | 34.746 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 212 | ILE | 0 | -0.033 | -0.015 | 37.340 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 213 | TRP | 0 | -0.016 | 0.007 | 31.518 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 214 | PRO | 0 | -0.035 | -0.015 | 33.646 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 215 | VAL | 0 | 0.005 | -0.005 | 35.726 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 216 | ALA | 0 | -0.012 | -0.001 | 38.589 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 217 | ALA | 0 | 0.065 | 0.036 | 38.358 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 218 | TYR | 0 | -0.008 | 0.003 | 36.657 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 219 | ARG | 1 | 0.923 | 0.950 | 39.399 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 220 | GLU | -1 | -0.744 | -0.859 | 42.992 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 221 | LEU | 0 | -0.009 | -0.004 | 38.647 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 222 | ILE | 0 | -0.092 | -0.052 | 40.255 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 223 | ASN | 0 | -0.109 | -0.058 | 43.774 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 224 | GLY | 0 | 0.021 | 0.029 | 45.848 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 225 | ASP | -1 | -0.852 | -0.921 | 47.113 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 226 | LEU | 0 | -0.140 | -0.064 | 40.056 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 227 | VAL | 0 | -0.075 | -0.043 | 43.098 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 228 | VAL | 0 | 0.019 | 0.014 | 45.969 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 229 | ASP | -1 | -0.977 | -0.980 | 48.237 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 230 | ASP | -1 | -0.918 | -0.971 | 50.472 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 231 | ALA | 0 | -0.045 | -0.009 | 53.223 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 232 | ASP | -1 | -0.898 | -0.953 | 51.630 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 233 | ILE | 0 | -0.061 | -0.035 | 52.189 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 234 | GLY | 0 | -0.069 | -0.035 | 54.909 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 235 | TYR | -1 | -0.963 | -0.972 | 52.902 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |