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: 1V56Z
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):
Structure Source: PDB
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 |
| 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 | 172 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1746533.019973 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1680133.039732 |
| FMO2-HF: Total energy | -66399.980241 |
| FMO2-MP2: Total energy | -66591.794607 |
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:71:GLN)
Summations of interaction energy for
fragment #1(A:71:GLN)
| 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. |
| -60.087 | -50.297 | 3.243 | -5.088 | -7.945 | -0.05 |
Interaction energy analysis for fragmet #1(A:71:GLN)
| 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 | 73 | LYS | 1 | 0.985 | 1.003 | 3.627 | 25.342 | 27.085 | -0.009 | -0.750 | -0.984 | 0.000 |
| 30 | A | 100 | TYR | 0 | 0.043 | 0.018 | 2.609 | -8.461 | -5.703 | 0.859 | -1.523 | -2.093 | -0.017 |
| 95 | A | 165 | LEU | 0 | -0.071 | -0.026 | 3.042 | -6.381 | -5.750 | 0.022 | -0.220 | -0.434 | -0.002 |
| 96 | A | 166 | VAL | 0 | 0.070 | 0.037 | 4.555 | 3.814 | 3.913 | -0.001 | -0.003 | -0.095 | 0.000 |
| 97 | A | 167 | HIS | 0 | -0.018 | -0.025 | 4.899 | -10.328 | -10.244 | -0.001 | -0.001 | -0.082 | 0.000 |
| 98 | A | 168 | THR | 0 | -0.026 | -0.010 | 3.095 | -2.083 | -1.562 | 0.046 | -0.133 | -0.434 | -0.001 |
| 136 | A | 206 | GLN | 0 | -0.032 | -0.011 | 2.463 | -29.296 | -25.342 | 2.327 | -2.458 | -3.823 | -0.030 |
| 4 | A | 74 | VAL | 0 | -0.027 | -0.008 | 5.771 | -1.440 | -1.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 75 | THR | 0 | -0.030 | -0.006 | 7.768 | 2.722 | 2.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 76 | ASN | 0 | -0.007 | -0.008 | 11.117 | 1.021 | 1.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 77 | LYS | 1 | 0.962 | 0.975 | 10.461 | 19.475 | 19.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 78 | VAL | 0 | 0.013 | 0.009 | 12.871 | 1.561 | 1.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 79 | TYR | 0 | -0.036 | -0.009 | 14.068 | -0.949 | -0.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 80 | PHE | 0 | 0.004 | -0.006 | 15.518 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 81 | ASP | -1 | -0.780 | -0.873 | 18.721 | -13.300 | -13.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 82 | ILE | 0 | 0.001 | -0.002 | 19.234 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 83 | ASN | 0 | -0.017 | -0.003 | 22.474 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 84 | ILE | 0 | 0.028 | 0.016 | 25.321 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 85 | GLY | 0 | -0.031 | -0.015 | 28.017 | 0.303 | 0.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 86 | ASN | 0 | 0.001 | -0.017 | 31.789 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 87 | PRO | 0 | -0.021 | 0.028 | 34.252 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 88 | VAL | 0 | 0.034 | -0.005 | 33.646 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 89 | GLY | 0 | 0.034 | 0.023 | 29.656 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 90 | LYS | 1 | 0.947 | 0.971 | 29.344 | 9.787 | 9.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 91 | ASN | 0 | 0.040 | 0.003 | 24.656 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 92 | VAL | 0 | -0.055 | -0.028 | 23.228 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 93 | GLY | 0 | 0.012 | 0.006 | 21.097 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 94 | ARG | 1 | 0.826 | 0.917 | 17.819 | 14.682 | 14.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 95 | ILE | 0 | -0.024 | -0.005 | 13.611 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 96 | VAL | 0 | 0.037 | 0.020 | 12.148 | 0.728 | 0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 97 | ILE | 0 | -0.004 | -0.003 | 9.698 | -1.794 | -1.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 98 | GLY | 0 | 0.029 | 0.026 | 7.726 | 2.075 | 2.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 99 | LEU | 0 | 0.016 | -0.003 | 7.825 | -2.725 | -2.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 101 | GLY | 0 | 0.002 | -0.010 | 7.664 | 0.880 | 0.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 102 | ASP | -1 | -0.900 | -0.954 | 9.360 | -24.148 | -24.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 103 | ASP | -1 | -0.907 | -0.945 | 7.799 | -36.410 | -36.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 104 | VAL | 0 | -0.059 | -0.029 | 8.803 | 1.109 | 1.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 105 | PRO | 0 | 0.045 | 0.028 | 11.541 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 106 | GLN | 0 | -0.037 | -0.024 | 14.290 | 1.006 | 1.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 107 | THR | 0 | -0.018 | -0.018 | 13.217 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 108 | VAL | 0 | 0.004 | 0.005 | 10.130 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 109 | GLU | -1 | -0.827 | -0.892 | 13.279 | -14.869 | -14.869 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 110 | ASN | 0 | 0.085 | 0.025 | 16.664 | 1.382 | 1.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 111 | PHE | 0 | 0.005 | -0.001 | 14.032 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 112 | ARG | 1 | 0.919 | 0.956 | 15.237 | 16.431 | 16.431 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 113 | ALA | 0 | 0.021 | 0.025 | 16.951 | 0.756 | 0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 114 | LEU | 0 | -0.042 | -0.017 | 19.840 | 0.736 | 0.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 115 | CYS | 0 | -0.074 | -0.042 | 17.579 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 116 | THR | 0 | -0.024 | -0.019 | 19.891 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 117 | GLY | 0 | 0.001 | -0.015 | 22.414 | 0.599 | 0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 118 | GLU | -1 | -0.915 | -0.949 | 24.431 | -12.740 | -12.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 119 | LYS | 1 | 0.919 | 0.956 | 26.912 | 9.693 | 9.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 120 | GLY | 0 | 0.018 | 0.010 | 28.337 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 121 | PHE | 0 | -0.066 | -0.036 | 26.901 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 122 | GLY | 0 | 0.099 | 0.049 | 23.830 | -0.463 | -0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 123 | TYR | 0 | -0.070 | -0.061 | 17.877 | 0.185 | 0.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 124 | LYS | 1 | 0.835 | 0.898 | 23.349 | 11.119 | 11.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 125 | GLY | 0 | -0.018 | -0.003 | 25.850 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 126 | SER | 0 | -0.043 | -0.012 | 23.987 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 127 | SER | 0 | -0.050 | -0.043 | 25.353 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 128 | PHE | 0 | 0.008 | -0.008 | 17.747 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 129 | HIS | 0 | -0.024 | -0.008 | 23.317 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 130 | ARG | 1 | 0.877 | 0.931 | 23.056 | 13.535 | 13.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 131 | VAL | 0 | -0.017 | -0.005 | 21.683 | -0.847 | -0.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 132 | ILE | 0 | 0.028 | 0.030 | 21.038 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 133 | LYS | 1 | 1.019 | 0.988 | 20.626 | 11.822 | 11.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 134 | ASP | -1 | -0.959 | -0.983 | 18.497 | -16.102 | -16.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 135 | PHE | 0 | 0.002 | 0.007 | 17.472 | -0.675 | -0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 136 | MET | 0 | -0.047 | -0.027 | 16.030 | -1.301 | -1.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 137 | ILE | 0 | -0.022 | 0.021 | 16.601 | 1.412 | 1.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 138 | GLN | 0 | 0.035 | 0.009 | 17.499 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 139 | GLY | 0 | 0.039 | 0.018 | 19.792 | 0.879 | 0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 140 | GLY | 0 | 0.068 | 0.041 | 20.733 | -0.563 | -0.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 141 | ASP | -1 | -0.716 | -0.843 | 22.069 | -11.219 | -11.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 142 | PHE | 0 | 0.012 | -0.006 | 24.164 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 143 | ASP | -1 | -0.895 | -0.927 | 27.509 | -9.803 | -9.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 144 | LYS | 1 | 0.843 | 0.898 | 29.940 | 10.001 | 10.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 145 | GLY | 0 | -0.003 | 0.026 | 28.474 | 0.246 | 0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 146 | ASN | 0 | -0.083 | -0.066 | 29.403 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 147 | GLY | 0 | 0.029 | 0.024 | 25.979 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 148 | THR | 0 | -0.054 | -0.033 | 26.669 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 149 | GLY | 0 | -0.013 | 0.002 | 28.513 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 150 | GLY | 0 | -0.016 | 0.003 | 26.031 | -0.497 | -0.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 151 | LYS | 1 | 0.849 | 0.932 | 25.701 | 10.801 | 10.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 152 | SER | 0 | 0.016 | -0.011 | 22.025 | -0.870 | -0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 153 | ILE | 0 | 0.036 | 0.039 | 21.334 | 0.574 | 0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 154 | TYR | 0 | -0.042 | -0.025 | 20.392 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 155 | GLY | 0 | -0.018 | -0.007 | 25.130 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 156 | ARG | 1 | 0.854 | 0.906 | 26.890 | 11.332 | 11.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 157 | THR | 0 | 0.007 | 0.005 | 23.667 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 158 | PHE | 0 | -0.024 | 0.000 | 17.548 | 0.605 | 0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 159 | LYS | 1 | 0.945 | 0.975 | 19.972 | 13.616 | 13.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 160 | ASP | -1 | -0.765 | -0.874 | 15.888 | -18.219 | -18.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 161 | GLU | -1 | -0.882 | -0.932 | 14.067 | -17.947 | -17.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 162 | ASN | 0 | 0.001 | -0.021 | 11.802 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 163 | PHE | 0 | -0.025 | -0.012 | 10.229 | -1.077 | -1.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 164 | GLN | 0 | 0.030 | 0.026 | 7.909 | 1.330 | 1.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 169 | GLY | 0 | -0.059 | -0.051 | 5.991 | 5.118 | 5.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 170 | PRO | 0 | -0.047 | -0.017 | 8.018 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 171 | GLY | 0 | 0.013 | 0.021 | 7.141 | -1.918 | -1.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 172 | VAL | 0 | -0.015 | -0.017 | 5.330 | -5.813 | -5.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 173 | LEU | 0 | -0.013 | -0.002 | 8.018 | 4.377 | 4.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 174 | SER | 0 | 0.038 | 0.003 | 9.639 | -2.829 | -2.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 175 | MET | 0 | -0.006 | 0.008 | 12.112 | 1.215 | 1.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 176 | ALA | 0 | -0.047 | -0.033 | 15.267 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 177 | ASN | 0 | -0.036 | -0.007 | 17.920 | 1.043 | 1.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 178 | ALA | 0 | -0.011 | -0.002 | 19.848 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 179 | GLY | 0 | 0.016 | 0.014 | 21.934 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 180 | PRO | 0 | 0.025 | -0.013 | 19.859 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 181 | ASN | 0 | -0.050 | -0.030 | 19.917 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 182 | THR | 0 | -0.019 | 0.015 | 21.471 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 183 | ASN | 0 | -0.028 | -0.033 | 17.402 | -0.648 | -0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 184 | GLY | 0 | 0.058 | 0.005 | 19.896 | 0.912 | 0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 185 | SER | 0 | -0.033 | -0.021 | 20.060 | -0.708 | -0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 186 | GLN | 0 | -0.024 | 0.004 | 20.325 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 187 | PHE | 0 | 0.038 | 0.031 | 15.019 | -0.744 | -0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 188 | PHE | 0 | -0.013 | -0.022 | 14.265 | 1.122 | 1.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 189 | ILE | 0 | 0.014 | 0.013 | 11.583 | -1.765 | -1.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 190 | CYS | 0 | -0.022 | 0.004 | 10.995 | 2.203 | 2.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 191 | THR | 0 | 0.013 | -0.019 | 11.602 | -1.910 | -1.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 192 | VAL | 0 | 0.010 | 0.007 | 12.832 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 193 | LYS | 1 | 0.931 | 0.967 | 9.903 | 26.253 | 26.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 194 | THR | 0 | 0.030 | 0.015 | 11.097 | 1.453 | 1.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 195 | PRO | 0 | -0.004 | -0.003 | 11.701 | -0.971 | -0.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 196 | TRP | 0 | 0.031 | 0.006 | 12.703 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 197 | LEU | 0 | -0.063 | -0.030 | 13.015 | 1.346 | 1.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 198 | ASP | -1 | -0.767 | -0.869 | 9.141 | -31.798 | -31.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 199 | GLY | 0 | -0.036 | -0.021 | 12.087 | 1.970 | 1.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 200 | ARG | 1 | 0.904 | 0.953 | 14.095 | 18.178 | 18.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 201 | HIS | 0 | -0.016 | -0.016 | 13.205 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 202 | VAL | 0 | 0.060 | 0.039 | 10.711 | -1.632 | -1.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 203 | VAL | 0 | -0.011 | 0.011 | 5.228 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 204 | PHE | 0 | 0.006 | -0.006 | 7.617 | -1.792 | -1.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 205 | GLY | 0 | 0.067 | 0.020 | 6.775 | 1.162 | 1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 207 | VAL | 0 | -0.013 | 0.003 | 6.224 | 2.816 | 2.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 208 | LEU | 0 | -0.049 | -0.023 | 6.166 | -2.597 | -2.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 209 | GLU | -1 | -0.899 | -0.947 | 8.811 | -17.978 | -17.978 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 210 | GLY | 0 | 0.063 | 0.021 | 12.153 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 211 | MET | 0 | -0.014 | -0.014 | 6.631 | 1.054 | 1.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 212 | ASP | -1 | -0.866 | -0.935 | 12.618 | -17.115 | -17.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 213 | ILE | 0 | -0.017 | -0.008 | 16.018 | 0.848 | 0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 214 | VAL | 0 | 0.015 | 0.010 | 13.197 | 0.565 | 0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 215 | ARG | 1 | 0.924 | 0.954 | 10.957 | 21.736 | 21.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 216 | MET | 0 | 0.001 | 0.021 | 17.065 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 217 | ILE | 0 | -0.014 | -0.010 | 18.824 | 0.680 | 0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 218 | GLU | 0 | -0.027 | -0.019 | 17.711 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 219 | SER | 0 | -0.064 | -0.042 | 20.109 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 220 | SER | 0 | -0.065 | -0.028 | 22.760 | 0.709 | 0.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 221 | GLU | -1 | -0.877 | -0.927 | 25.474 | -9.515 | -9.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 222 | THR | 0 | 0.000 | 0.002 | 26.111 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 223 | ASP | -1 | -0.886 | -0.955 | 29.237 | -9.727 | -9.727 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 224 | ARG | 1 | 0.934 | 0.953 | 31.320 | 8.627 | 8.627 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 225 | GLY | 0 | 0.004 | 0.017 | 31.179 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 226 | ASP | -1 | -0.850 | -0.915 | 25.817 | -12.561 | -12.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 227 | ARG | 1 | 0.899 | 0.952 | 26.439 | 10.173 | 10.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 228 | PRO | 0 | 0.008 | 0.018 | 25.833 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 229 | LYS | 1 | 0.859 | 0.917 | 28.029 | 9.516 | 9.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 230 | LYS | 1 | 0.897 | 0.945 | 29.318 | 10.161 | 10.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 231 | LYS | 1 | 0.984 | 0.995 | 28.579 | 9.347 | 9.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 232 | VAL | 0 | 0.052 | 0.018 | 22.892 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 233 | VAL | 0 | -0.020 | -0.024 | 25.456 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 234 | ILE | 0 | 0.035 | 0.037 | 19.972 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 235 | SER | 0 | -0.054 | -0.026 | 23.983 | 0.360 | 0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 236 | GLU | -1 | -0.812 | -0.896 | 24.111 | -11.399 | -11.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 237 | CYS | 0 | -0.079 | -0.035 | 20.280 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 238 | GLY | 0 | 0.090 | 0.049 | 19.611 | 0.721 | 0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 239 | GLU | -1 | -0.846 | -0.906 | 16.578 | -18.102 | -18.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 240 | LEU | 0 | -0.045 | -0.030 | 16.881 | 1.010 | 1.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 241 | PRO | 0 | -0.032 | -0.015 | 16.160 | -1.074 | -1.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 242 | VAL | -1 | -0.926 | -0.956 | 12.749 | -16.598 | -16.598 | 0.000 | 0.000 | 0.000 | 0.000 |