FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-06
All entries: 70436
Number of unique PDB entries: 28101
FMODB ID: R4ML8
Calculation Name: 7F9O-D-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):
PDB ID: 7F9O
Chain ID: D
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 |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 142 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1131676.835918 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1076978.449719 |
| FMO2-HF: Total energy | -54698.3862 |
| FMO2-MP2: Total energy | -54859.676665 |
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:63:GLY)
Summations of interaction energy for
fragment #1(A:63: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. |
| 59.066 | 60.21 | -0.002 | -0.463 | -0.678 | -0.002 |
Interaction energy analysis for fragmet #1(A:63: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 | 65 | VAL | 0 | 0.044 | 0.036 | 3.842 | 7.717 | 8.861 | -0.002 | -0.463 | -0.678 | -0.002 |
| 4 | A | 66 | PRO | 0 | 0.009 | 0.017 | 5.682 | 2.024 | 2.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 67 | PRO | 0 | -0.016 | -0.018 | 8.440 | 2.427 | 2.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 68 | GLN | 0 | -0.045 | -0.047 | 11.595 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 69 | LEU | 0 | -0.023 | -0.008 | 14.773 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 70 | ASP | -1 | -0.888 | -0.945 | 16.674 | -13.931 | -13.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 71 | PRO | 0 | 0.019 | 0.027 | 20.255 | 0.356 | 0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 72 | SER | 0 | -0.006 | -0.010 | 23.044 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 73 | THR | 0 | -0.012 | -0.001 | 25.111 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 74 | PRO | 0 | 0.003 | 0.007 | 28.035 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 75 | SER | 0 | 0.034 | 0.023 | 30.491 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 76 | PRO | 0 | -0.026 | -0.016 | 30.985 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 77 | ILE | 0 | -0.008 | 0.010 | 33.985 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 78 | PHE | 0 | -0.003 | -0.021 | 37.355 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 79 | GLY | 0 | 0.021 | 0.018 | 39.293 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 80 | GLY | 0 | -0.005 | 0.015 | 39.960 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 81 | SER | 0 | -0.017 | -0.021 | 39.872 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 82 | THR | 0 | 0.029 | 0.000 | 40.890 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 83 | GLY | 0 | 0.005 | 0.016 | 39.057 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 84 | GLY | 0 | 0.014 | 0.011 | 36.374 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 85 | LEU | 0 | -0.048 | -0.026 | 31.744 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 86 | LEU | 0 | 0.070 | 0.033 | 35.702 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 87 | ARG | 1 | 0.965 | 0.971 | 36.264 | 7.720 | 7.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 88 | LYS | 1 | 0.890 | 0.953 | 30.380 | 10.259 | 10.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 89 | ALA | 0 | -0.006 | -0.007 | 31.915 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 90 | GLN | 0 | -0.040 | -0.027 | 32.254 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 91 | VAL | 0 | -0.025 | -0.002 | 34.049 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 92 | GLU | -1 | -0.866 | -0.923 | 30.828 | -9.856 | -9.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 93 | GLU | -1 | -0.778 | -0.892 | 26.496 | -12.354 | -12.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 94 | PHE | 0 | -0.053 | -0.019 | 27.692 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 95 | TYR | 0 | -0.012 | -0.002 | 23.480 | -0.809 | -0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 96 | VAL | 0 | 0.012 | 0.003 | 23.139 | 0.629 | 0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 97 | ILE | 0 | -0.014 | -0.022 | 23.104 | -0.720 | -0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 98 | THR | 0 | 0.039 | 0.031 | 20.989 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 99 | TRP | 0 | -0.011 | -0.018 | 22.184 | -0.596 | -0.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 100 | THR | 0 | -0.002 | -0.004 | 22.737 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 101 | SER | 0 | 0.001 | -0.022 | 25.172 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 102 | PRO | 0 | -0.011 | 0.003 | 27.766 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 103 | LYS | 1 | 0.966 | 0.973 | 29.975 | 9.361 | 9.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 104 | GLU | -1 | -0.872 | -0.922 | 33.089 | -9.253 | -9.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 105 | GLN | 0 | -0.064 | -0.043 | 32.046 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 106 | VAL | 0 | 0.010 | 0.004 | 36.105 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 107 | PHE | 0 | -0.038 | -0.025 | 32.609 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 108 | GLU | -1 | -0.826 | -0.902 | 35.615 | -8.417 | -8.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 109 | MET | 0 | -0.014 | -0.010 | 33.859 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 110 | PRO | 0 | -0.035 | -0.035 | 31.077 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 111 | THR | 0 | -0.023 | 0.007 | 34.193 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 112 | GLY | 0 | 0.034 | 0.033 | 36.880 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 113 | GLY | 0 | 0.026 | 0.006 | 39.600 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 114 | ALA | 0 | -0.017 | -0.015 | 38.808 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 115 | ALA | 0 | 0.005 | 0.008 | 35.898 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 116 | ILE | 0 | 0.015 | -0.001 | 36.744 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 117 | MET | 0 | -0.061 | 0.019 | 31.024 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 118 | ARG | 1 | 0.900 | 0.937 | 32.466 | 9.554 | 9.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 119 | GLU | -1 | -0.865 | -0.938 | 30.093 | -10.973 | -10.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 120 | GLY | 0 | 0.084 | 0.067 | 27.831 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 121 | PRO | 0 | -0.053 | -0.040 | 24.810 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 122 | ASN | 0 | 0.008 | -0.011 | 26.505 | 0.743 | 0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 123 | LEU | 0 | 0.010 | 0.006 | 25.664 | -0.476 | -0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 124 | LEU | 0 | 0.006 | -0.007 | 27.326 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 125 | LYS | 1 | 0.947 | 0.979 | 27.539 | 10.045 | 10.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 126 | LEU | 0 | 0.001 | -0.008 | 28.277 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 127 | ALA | 0 | 0.048 | 0.011 | 29.278 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 128 | ARG | 0 | -0.006 | -0.003 | 29.184 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 129 | LYS | 1 | 0.983 | 0.993 | 19.829 | 14.771 | 14.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 130 | GLU | -1 | -0.888 | -0.938 | 25.553 | -10.498 | -10.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 131 | GLN | 0 | 0.036 | 0.018 | 27.835 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 132 | CYS | 0 | 0.001 | 0.011 | 24.234 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 133 | LEU | 0 | 0.008 | 0.005 | 22.057 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 134 | ALA | 0 | 0.006 | 0.011 | 25.039 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 135 | LEU | 0 | -0.006 | -0.001 | 27.760 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 136 | GLY | 0 | 0.055 | 0.008 | 24.099 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 137 | ASN | 0 | -0.004 | -0.009 | 24.790 | -0.568 | -0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 138 | ARG | 1 | 0.848 | 0.923 | 26.464 | 9.524 | 9.524 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 139 | LEU | 0 | -0.009 | -0.008 | 25.916 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 140 | ARG | 1 | 0.873 | 0.938 | 21.656 | 13.620 | 13.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 141 | SER | 0 | -0.014 | 0.005 | 25.362 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 142 | LYS | 1 | 0.940 | 0.973 | 28.404 | 9.314 | 9.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 143 | TYR | 0 | 0.008 | -0.016 | 29.115 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 144 | LYS | 1 | 0.837 | 0.930 | 26.235 | 10.405 | 10.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 145 | ILE | 0 | 0.001 | 0.024 | 24.848 | -0.251 | -0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 146 | ALA | 0 | 0.020 | 0.012 | 19.556 | -0.241 | -0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 147 | TYR | 0 | -0.012 | -0.010 | 20.351 | 0.568 | 0.568 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 148 | GLN | 0 | 0.029 | 0.019 | 16.559 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 149 | PHE | 0 | 0.008 | -0.017 | 18.773 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 150 | TYR | 0 | 0.030 | 0.014 | 17.202 | -1.254 | -1.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 151 | ARG | 1 | 0.817 | 0.893 | 20.460 | 14.552 | 14.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 152 | VAL | 0 | 0.025 | 0.015 | 21.971 | -0.648 | -0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 153 | PHE | 0 | 0.029 | 0.005 | 21.457 | 0.406 | 0.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 154 | PRO | 0 | -0.012 | -0.010 | 26.275 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 155 | ASN | 0 | -0.003 | 0.000 | 25.068 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 156 | GLY | 0 | 0.011 | 0.014 | 26.404 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 157 | GLU | -1 | -0.931 | -0.953 | 20.575 | -15.571 | -15.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 158 | VAL | 0 | 0.003 | -0.002 | 19.343 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 159 | GLN | 0 | 0.016 | 0.019 | 17.226 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 160 | TYR | 0 | 0.030 | 0.004 | 12.245 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 161 | LEU | 0 | -0.088 | -0.059 | 15.516 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 162 | HIS | 0 | -0.025 | 0.004 | 15.450 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 163 | PRO | 0 | 0.020 | 0.000 | 12.721 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 164 | LYS | 1 | 0.888 | 0.965 | 11.542 | 21.386 | 21.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 165 | ASP | -1 | -0.873 | -0.951 | 6.249 | -41.512 | -41.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 166 | GLY | 0 | -0.002 | 0.010 | 8.216 | -1.683 | -1.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 167 | VAL | 0 | -0.042 | -0.023 | 9.901 | 2.132 | 2.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 168 | TYR | 0 | 0.004 | -0.005 | 12.184 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 169 | PRO | 0 | 0.020 | -0.001 | 15.013 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 170 | GLU | -1 | -0.883 | -0.936 | 16.045 | -14.387 | -14.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 171 | LYS | 1 | 0.941 | 0.989 | 13.259 | 21.216 | 21.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 172 | VAL | 0 | 0.021 | 0.005 | 13.773 | -0.956 | -0.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 173 | ASN | 0 | 0.017 | 0.003 | 7.888 | 2.595 | 2.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 174 | ALA | 0 | 0.026 | 0.005 | 8.773 | 0.914 | 0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 175 | GLY | 0 | 0.042 | 0.013 | 6.555 | -4.052 | -4.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 176 | ARG | 1 | 0.796 | 0.923 | 7.635 | 22.774 | 22.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 177 | GLN | 0 | 0.011 | 0.000 | 9.942 | 1.999 | 1.999 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 178 | GLY | 0 | 0.045 | 0.025 | 12.904 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 179 | VAL | 0 | -0.027 | -0.019 | 16.126 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 180 | GLY | 0 | 0.026 | 0.016 | 18.514 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 181 | GLN | 0 | -0.041 | -0.013 | 18.932 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 182 | ASN | 0 | 0.009 | 0.000 | 23.010 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 183 | PHE | 0 | -0.005 | -0.006 | 20.629 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 184 | ARG | 1 | 0.917 | 0.943 | 26.776 | 10.309 | 10.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 185 | SER | 0 | -0.017 | 0.001 | 30.546 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 186 | ILE | 0 | 0.097 | 0.029 | 32.802 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 187 | GLY | 0 | -0.002 | -0.003 | 33.866 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 188 | LYS | 1 | 0.882 | 0.944 | 34.809 | 8.651 | 8.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 189 | ASN | 0 | 0.020 | 0.024 | 33.625 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 190 | VAL | 0 | 0.035 | 0.041 | 36.058 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 191 | SER | 0 | 0.037 | 0.008 | 38.412 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 192 | PRO | 0 | 0.015 | -0.021 | 41.280 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 193 | ILE | 0 | -0.046 | -0.013 | 42.371 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 194 | GLU | -1 | -0.891 | -0.949 | 40.446 | -7.432 | -7.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 195 | VAL | 0 | -0.004 | 0.009 | 37.028 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 196 | LYS | 1 | 0.926 | 0.989 | 39.842 | 6.690 | 6.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 197 | PHE | 0 | -0.017 | -0.027 | 42.981 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 198 | THR | 0 | -0.010 | -0.003 | 38.149 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 199 | GLY | 0 | 0.009 | -0.001 | 35.823 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 200 | LYS | 1 | 0.762 | 0.881 | 30.423 | 10.086 | 10.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 201 | ASN | 0 | 0.015 | 0.002 | 32.624 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 202 | SER | 0 | 0.024 | 0.005 | 34.082 | -0.207 | -0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 203 | PHE | 0 | -0.045 | -0.034 | 30.261 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 204 | ASP | -2 | -1.693 | -1.807 | 28.726 | -21.586 | -21.586 | 0.000 | 0.000 | 0.000 | 0.000 |