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: JK2G9
Calculation Name: 7F9O-p-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: p
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 | 193 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1745153.886493 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1670974.380135 |
| FMO2-HF: Total energy | -74179.506358 |
| FMO2-MP2: Total energy | -74396.513286 |
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:40:GLU)
Summations of interaction energy for
fragment #1(A:40: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. |
| -22.237 | -10.181 | 7.265 | -8.293 | -11.028 | -0.005 |
Interaction energy analysis for fragmet #1(A:40: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 | 42 | PHE | 0 | 0.015 | 0.019 | 2.569 | 0.399 | 2.853 | 0.171 | -1.143 | -1.482 | -0.002 |
| 4 | A | 43 | PRO | 0 | -0.016 | -0.017 | 3.159 | 5.927 | 7.593 | 0.239 | -0.696 | -1.209 | -0.004 |
| 5 | A | 44 | GLY | 0 | 0.022 | 0.010 | 3.425 | -2.716 | -2.108 | 0.010 | -0.272 | -0.346 | 0.002 |
| 6 | A | 45 | GLN | 0 | -0.020 | 0.001 | 4.161 | -2.508 | -2.475 | -0.001 | -0.028 | -0.004 | 0.000 |
| 7 | A | 46 | PRO | 0 | -0.014 | -0.007 | 3.757 | 5.627 | 6.212 | 0.019 | -0.128 | -0.476 | 0.000 |
| 8 | A | 47 | ARG | 1 | 0.855 | 0.941 | 2.530 | -20.888 | -16.883 | 2.721 | -2.627 | -4.099 | 0.033 |
| 9 | A | 48 | PRO | 0 | 0.014 | 0.007 | 5.213 | -1.283 | -1.253 | -0.001 | -0.008 | -0.021 | 0.000 |
| 20 | A | 59 | PHE | 0 | -0.039 | -0.037 | 3.100 | -0.849 | -0.109 | 0.079 | -0.178 | -0.641 | 0.000 |
| 21 | A | 60 | GLY | 0 | 0.018 | 0.009 | 2.263 | -11.255 | -9.389 | 4.029 | -3.206 | -2.689 | -0.034 |
| 22 | A | 61 | PHE | 0 | -0.048 | -0.027 | 4.278 | 1.730 | 1.799 | -0.001 | -0.007 | -0.061 | 0.000 |
| 10 | A | 49 | ALA | 0 | 0.000 | -0.005 | 8.290 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 50 | HIS | 0 | -0.065 | -0.036 | 10.589 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 51 | LEU | 0 | -0.024 | 0.000 | 6.817 | -1.010 | -1.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 52 | ASP | -1 | -0.840 | -0.894 | 6.354 | 3.946 | 3.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 53 | GLY | 0 | -0.037 | -0.019 | 7.455 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 54 | SER | 0 | -0.060 | -0.053 | 7.995 | -0.907 | -0.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 55 | SER | 0 | -0.031 | -0.020 | 10.912 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 56 | PRO | 0 | -0.011 | -0.002 | 10.279 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 57 | GLY | 0 | 0.051 | 0.010 | 9.325 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 58 | ASP | -1 | -0.745 | -0.861 | 6.713 | -2.400 | -2.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 62 | ASP | -1 | -0.695 | -0.866 | 7.225 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 63 | PRO | 0 | -0.046 | -0.015 | 9.867 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 64 | LEU | 0 | -0.029 | -0.014 | 11.413 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 65 | GLY | 0 | 0.019 | 0.027 | 13.693 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 66 | LEU | 0 | -0.007 | -0.010 | 14.941 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 67 | ALA | 0 | -0.032 | -0.018 | 12.705 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 68 | THR | 0 | -0.045 | -0.014 | 14.868 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 69 | VAL | 0 | -0.005 | 0.009 | 16.367 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 70 | PRO | 0 | 0.022 | -0.003 | 18.391 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 71 | GLU | -1 | -0.892 | -0.953 | 19.453 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 72 | ASN | 0 | 0.011 | 0.005 | 20.125 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 73 | PHE | 0 | 0.049 | 0.022 | 11.637 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 74 | GLU | -1 | -0.836 | -0.920 | 17.319 | -0.701 | -0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 75 | ARG | 1 | 0.980 | 0.993 | 19.445 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 76 | PHE | 0 | -0.020 | -0.015 | 16.937 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 77 | LYS | 1 | 0.897 | 0.959 | 13.814 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 78 | GLU | -1 | -0.923 | -0.970 | 17.201 | -0.692 | -0.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 79 | SER | 0 | -0.001 | 0.001 | 20.436 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 80 | GLU | -1 | -0.824 | -0.880 | 13.487 | -2.822 | -2.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 81 | ILE | 0 | 0.021 | 0.004 | 17.353 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 82 | TYR | 0 | -0.019 | -0.005 | 19.485 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 83 | HIS | 0 | -0.039 | -0.027 | 20.268 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 84 | CYS | 0 | -0.065 | -0.022 | 17.237 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 85 | ARG | 1 | 0.818 | 0.881 | 19.934 | 1.386 | 1.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 86 | TRP | 0 | 0.002 | -0.003 | 22.900 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 87 | ALA | 0 | 0.028 | 0.017 | 21.864 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 88 | MET | 0 | -0.030 | -0.030 | 21.692 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 89 | LEU | 0 | -0.037 | -0.007 | 23.642 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 90 | CYS | 0 | -0.005 | -0.016 | 26.912 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 91 | VAL | 0 | 0.016 | 0.019 | 24.007 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 92 | PRO | 0 | -0.010 | -0.008 | 26.785 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 93 | GLY | 0 | -0.002 | 0.000 | 29.574 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 94 | VAL | 0 | -0.012 | -0.002 | 30.202 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 95 | LEU | 0 | 0.017 | -0.005 | 28.713 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 96 | VAL | 0 | -0.035 | -0.010 | 32.122 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 97 | PRO | 0 | -0.047 | -0.037 | 34.676 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 98 | GLU | -1 | -0.826 | -0.903 | 34.643 | -0.845 | -0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 99 | ALA | 0 | 0.031 | 0.023 | 34.800 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 100 | LEU | 0 | -0.047 | -0.025 | 36.701 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 101 | GLY | 0 | -0.007 | -0.002 | 39.626 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 102 | LEU | 0 | -0.071 | -0.028 | 40.862 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 103 | GLY | 0 | 0.037 | 0.019 | 40.743 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 104 | ASN | 0 | 0.020 | 0.012 | 37.923 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 105 | TRP | 0 | 0.075 | 0.029 | 31.783 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 106 | VAL | 0 | -0.010 | -0.009 | 36.075 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 107 | LYS | 1 | 0.891 | 0.945 | 38.071 | 0.527 | 0.527 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 108 | ALA | 0 | 0.016 | 0.022 | 38.607 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 109 | GLN | 0 | -0.021 | -0.022 | 37.007 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 110 | GLU | -1 | -0.888 | -0.947 | 41.272 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 111 | TRP | 0 | -0.045 | -0.021 | 43.961 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 112 | ALA | 0 | 0.009 | 0.001 | 43.730 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 113 | ALA | 0 | -0.037 | -0.001 | 45.278 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 114 | LEU | 0 | -0.007 | -0.004 | 47.062 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 115 | PRO | 0 | -0.033 | -0.019 | 50.262 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 116 | ASP | -1 | -0.960 | -0.984 | 52.705 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 117 | GLY | 0 | -0.006 | 0.013 | 49.232 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 118 | GLN | 0 | -0.075 | -0.049 | 49.055 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 119 | ALA | 0 | 0.014 | 0.007 | 44.190 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 120 | THR | 0 | -0.014 | -0.026 | 44.959 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 121 | TYR | 0 | -0.039 | -0.014 | 41.026 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 122 | LEU | 0 | -0.005 | -0.019 | 42.607 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 123 | GLY | 0 | 0.075 | 0.043 | 44.397 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 124 | ASN | 0 | -0.066 | -0.028 | 47.525 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 125 | PRO | 0 | 0.037 | 0.019 | 48.081 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 126 | VAL | 0 | 0.021 | 0.028 | 46.494 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 127 | PRO | 0 | 0.017 | 0.000 | 49.769 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 128 | TRP | 0 | 0.004 | 0.007 | 47.398 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 129 | GLY | 0 | -0.009 | -0.003 | 46.986 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 130 | ASN | 0 | 0.037 | 0.011 | 47.470 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 131 | LEU | 0 | 0.098 | 0.048 | 44.914 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 132 | PRO | 0 | -0.012 | -0.019 | 46.281 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 133 | THR | 0 | -0.012 | -0.006 | 47.547 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 134 | ILE | 0 | -0.001 | 0.008 | 42.669 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 135 | LEU | 0 | 0.075 | 0.050 | 42.560 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 136 | ALA | 0 | -0.002 | 0.000 | 43.057 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 137 | ILE | 0 | -0.031 | -0.024 | 42.117 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 138 | GLU | -1 | -0.916 | -0.960 | 38.383 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 139 | PHE | 0 | -0.014 | -0.021 | 39.224 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 140 | LEU | 0 | -0.056 | -0.017 | 40.625 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 141 | ALA | 0 | -0.025 | -0.021 | 39.424 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 142 | ILE | 0 | -0.019 | -0.003 | 34.087 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 143 | ALA | 0 | 0.067 | 0.048 | 35.957 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 144 | PHE | 0 | 0.002 | 0.005 | 37.411 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 145 | ALA | 0 | 0.000 | -0.001 | 35.961 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 146 | GLU | -1 | -0.898 | -0.960 | 32.149 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 147 | GLN | 0 | 0.009 | 0.016 | 33.201 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 148 | GLN | 0 | -0.036 | -0.023 | 35.248 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 149 | ARG | 1 | 0.918 | 0.964 | 31.215 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 150 | THR | 0 | -0.026 | -0.032 | 29.760 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 151 | MET | 0 | 0.006 | -0.002 | 31.517 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 152 | GLU | -1 | -0.827 | -0.881 | 31.618 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 153 | LYS | 1 | 0.715 | 0.834 | 29.637 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 154 | ASP | -1 | -0.775 | -0.867 | 27.113 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 155 | PRO | 0 | -0.003 | 0.006 | 24.239 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 156 | GLU | -1 | -0.924 | -0.988 | 22.170 | -0.921 | -0.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 157 | LYS | 1 | 0.894 | 0.920 | 23.983 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 158 | LYS | 1 | 0.776 | 0.904 | 24.971 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 159 | LYS | 1 | 0.861 | 0.961 | 19.391 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 160 | TYR | 0 | -0.004 | -0.022 | 18.477 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 161 | PRO | 0 | 0.049 | 0.050 | 24.105 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 162 | GLY | 0 | 0.055 | 0.022 | 27.829 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 163 | GLY | 0 | 0.025 | 0.012 | 29.027 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 164 | ALA | 0 | 0.025 | 0.000 | 32.503 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 165 | PHE | 0 | -0.050 | -0.035 | 30.191 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 166 | ASP | -1 | -0.827 | -0.906 | 28.279 | -1.007 | -1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 167 | PRO | 0 | 0.009 | 0.014 | 30.999 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 168 | LEU | 0 | -0.014 | 0.010 | 32.043 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 169 | GLY | 0 | 0.022 | 0.015 | 29.895 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 170 | PHE | 0 | -0.014 | -0.041 | 25.678 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 171 | SER | 0 | -0.060 | -0.030 | 24.417 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 172 | LYS | 1 | 0.802 | 0.911 | 25.485 | 0.932 | 0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 173 | ASP | -1 | -0.855 | -0.931 | 22.799 | -1.149 | -1.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 174 | PRO | 0 | 0.009 | 0.002 | 21.370 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 175 | ALA | 0 | 0.052 | 0.020 | 17.900 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 176 | LYS | 1 | 0.968 | 0.981 | 17.469 | 1.210 | 1.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 177 | PHE | 0 | 0.029 | 0.014 | 19.255 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 178 | GLU | -1 | -0.904 | -0.959 | 14.743 | -2.010 | -2.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 179 | GLU | -1 | -0.904 | -0.949 | 13.768 | -4.406 | -4.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 180 | LEU | 0 | -0.077 | -0.052 | 15.356 | -0.298 | -0.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 181 | LYS | 1 | 0.944 | 0.994 | 16.238 | 1.534 | 1.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 182 | LEU | 0 | 0.002 | 0.008 | 9.246 | -0.266 | -0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 183 | LYS | 1 | 0.862 | 0.932 | 13.133 | 2.648 | 2.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 184 | GLU | -1 | -0.801 | -0.871 | 15.204 | -1.796 | -1.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 185 | ILE | 0 | 0.039 | 0.025 | 12.229 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 186 | LYS | 1 | 0.916 | 0.956 | 9.937 | 6.682 | 6.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 187 | ASN | 0 | 0.009 | -0.004 | 13.593 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 188 | GLY | 0 | 0.036 | 0.019 | 17.231 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 189 | ARG | 1 | 0.793 | 0.865 | 8.946 | 4.720 | 4.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 190 | LEU | 0 | -0.014 | -0.011 | 14.295 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 191 | ALA | 0 | -0.010 | 0.007 | 17.406 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 192 | MET | 0 | 0.036 | 0.017 | 18.509 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 193 | LEU | 0 | -0.030 | -0.015 | 15.016 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 194 | ALA | 0 | -0.006 | 0.006 | 19.610 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 195 | PHE | 0 | 0.011 | 0.010 | 22.733 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 196 | VAL | 0 | -0.003 | -0.008 | 21.344 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 197 | GLY | 0 | 0.021 | 0.013 | 23.431 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 198 | PHE | 0 | 0.000 | -0.015 | 24.921 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 199 | CYS | 0 | -0.048 | -0.013 | 27.094 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 200 | VAL | 0 | 0.047 | 0.019 | 25.470 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 201 | GLN | 0 | 0.021 | 0.025 | 28.585 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 202 | GLN | 0 | -0.017 | -0.008 | 30.446 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 203 | SER | 0 | -0.100 | -0.053 | 31.253 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 204 | ALA | 0 | 0.017 | 0.002 | 31.676 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 205 | TYR | 0 | -0.029 | -0.011 | 33.708 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 206 | PRO | 0 | -0.037 | -0.019 | 36.077 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 207 | GLY | 0 | -0.049 | -0.015 | 37.808 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 208 | THR | 0 | -0.014 | 0.001 | 34.529 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 209 | GLY | 0 | 0.048 | 0.024 | 35.364 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 210 | PRO | 0 | -0.023 | -0.029 | 30.019 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 211 | LEU | 0 | -0.028 | -0.010 | 31.773 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 212 | GLU | -1 | -0.864 | -0.923 | 33.495 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 213 | ASN | 0 | 0.019 | 0.001 | 32.291 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 214 | LEU | 0 | -0.036 | -0.004 | 28.591 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 215 | ALA | 0 | -0.006 | -0.011 | 31.783 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 216 | THR | 0 | -0.023 | -0.034 | 35.081 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 217 | HIS | 0 | -0.055 | -0.023 | 29.474 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 218 | LEU | 0 | -0.042 | -0.028 | 30.991 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 219 | ALA | 0 | -0.032 | -0.009 | 33.415 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 220 | ASP | -1 | -0.862 | -0.917 | 36.094 | -0.579 | -0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 221 | PRO | 0 | 0.025 | 0.012 | 31.906 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 222 | TRP | 0 | -0.049 | -0.038 | 29.541 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 223 | HIS | 1 | 0.777 | 0.868 | 34.181 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 224 | ASN | 0 | 0.065 | 0.065 | 35.355 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 225 | ASN | 0 | -0.006 | -0.009 | 30.214 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 226 | ILE | 0 | 0.049 | 0.012 | 25.965 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 227 | GLY | 0 | 0.008 | 0.014 | 30.166 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 228 | ASP | -1 | -0.930 | -0.956 | 31.825 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 229 | ILE | 0 | -0.119 | -0.062 | 31.198 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 230 | VAL | 0 | -0.054 | -0.018 | 27.899 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 231 | ILE | 0 | -0.017 | -0.017 | 31.039 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 232 | PRO | -1 | -0.942 | -0.957 | 30.039 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |