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: Q5MKY
Calculation Name: 7WG5-A-Other547
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 | 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 | dodecyl-alpha-d-maltoside | phylloquinone | iron/sulfur cluster | fe2/s2 (inorganic) cluster
Ligand 3-letter code: CLA | CHL | DGD | XAT | LUT | SQD | BCR | LMG | LHG | LMU | PQN | SF4 | FES
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7WG5
Chain ID: A
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 | 206 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1998300.620998 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1919418.591178 |
| FMO2-HF: Total energy | -78882.02982 |
| FMO2-MP2: Total energy | -79113.550276 |
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:46:ARG)
Summations of interaction energy for
fragment #1(A:46:ARG)
| 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. |
| -332.638 | -330.13 | 40.903 | -18.276 | -25.136 | -0.201 |
Interaction energy analysis for fragmet #1(A:46:ARG)
| 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 | 48 | THR | 0 | 0.001 | -0.020 | 2.217 | -11.581 | -9.899 | 4.911 | -2.157 | -4.437 | -0.013 |
| 4 | A | 49 | TRP | 0 | 0.065 | 0.044 | 4.185 | 9.536 | 9.777 | 0.001 | -0.051 | -0.192 | 0.000 |
| 10 | A | 55 | PRO | 0 | -0.028 | -0.012 | 2.366 | 1.397 | 1.866 | 3.197 | -0.874 | -2.791 | 0.003 |
| 11 | A | 56 | PRO | 0 | 0.058 | 0.032 | 4.446 | 1.682 | 1.812 | -0.001 | -0.014 | -0.114 | 0.000 |
| 12 | A | 57 | PRO | 0 | -0.033 | -0.020 | 4.316 | -10.036 | -9.928 | -0.001 | -0.016 | -0.091 | 0.000 |
| 14 | A | 59 | LEU | 0 | -0.028 | -0.005 | 3.220 | 3.801 | 4.414 | 0.018 | -0.284 | -0.348 | -0.002 |
| 15 | A | 60 | ASP | -1 | -0.881 | -0.965 | 1.999 | -136.167 | -136.272 | 14.243 | -7.437 | -6.701 | -0.077 |
| 16 | A | 61 | GLY | 0 | -0.028 | 0.004 | 2.961 | 16.196 | 15.116 | 0.465 | 2.174 | -1.559 | -0.003 |
| 17 | A | 62 | ASN | 0 | -0.040 | -0.013 | 3.890 | 4.804 | 5.000 | 0.006 | -0.010 | -0.193 | 0.000 |
| 21 | A | 66 | ASP | -1 | -0.778 | -0.863 | 1.683 | -158.156 | -160.779 | 17.537 | -8.524 | -6.390 | -0.102 |
| 22 | A | 67 | TYR | 0 | -0.026 | -0.030 | 3.231 | 6.163 | 7.320 | 0.025 | -0.380 | -0.802 | -0.003 |
| 23 | A | 68 | GLY | 0 | 0.059 | 0.015 | 2.523 | 4.508 | 6.299 | 0.402 | -0.872 | -1.321 | -0.005 |
| 24 | A | 69 | PHE | 0 | -0.049 | -0.024 | 3.248 | 8.884 | 8.813 | 0.100 | 0.169 | -0.197 | 0.001 |
| 5 | A | 50 | LEU | 0 | -0.015 | -0.002 | 7.809 | 6.153 | 6.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 51 | PRO | 0 | -0.035 | -0.014 | 8.799 | -4.265 | -4.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 52 | GLY | 0 | 0.014 | -0.002 | 9.489 | 4.314 | 4.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 53 | LEU | 0 | -0.009 | 0.008 | 9.477 | 3.876 | 3.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 54 | ASN | 0 | -0.032 | -0.013 | 6.873 | -6.361 | -6.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 58 | TYR | 0 | -0.010 | -0.008 | 6.388 | 1.712 | 1.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 63 | LEU | 0 | 0.053 | 0.014 | 6.082 | 6.209 | 6.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 64 | ALA | 0 | 0.026 | 0.013 | 7.045 | -4.502 | -4.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 65 | GLY | 0 | 0.010 | -0.016 | 6.920 | 1.541 | 1.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 70 | ASP | -1 | -0.737 | -0.853 | 6.881 | -43.419 | -43.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 71 | PRO | 0 | -0.048 | -0.024 | 8.695 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 72 | LEU | 0 | -0.030 | -0.019 | 11.400 | 2.609 | 2.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 73 | GLY | 0 | 0.053 | 0.056 | 11.859 | 2.228 | 2.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 74 | LEU | 0 | -0.044 | -0.027 | 12.280 | 1.895 | 1.895 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 75 | GLY | 0 | -0.040 | -0.042 | 9.826 | 1.716 | 1.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 76 | GLU | -1 | -0.952 | -0.974 | 10.281 | -38.692 | -38.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 77 | ASP | -1 | -0.809 | -0.899 | 11.551 | -31.428 | -31.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 78 | PRO | 0 | 0.027 | 0.006 | 12.269 | -1.411 | -1.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 79 | GLU | -1 | -1.000 | -1.015 | 13.306 | -27.696 | -27.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 80 | SER | 0 | -0.008 | -0.006 | 14.775 | 1.117 | 1.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 81 | LEU | 0 | -0.001 | 0.006 | 8.142 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 82 | LYS | 1 | 0.921 | 0.963 | 12.315 | 31.010 | 31.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 83 | TRP | 0 | 0.018 | 0.014 | 14.374 | 0.851 | 0.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 84 | TYR | 0 | 0.015 | -0.003 | 13.229 | 1.504 | 1.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 85 | VAL | 0 | 0.012 | 0.016 | 10.472 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 86 | GLN | 0 | -0.033 | -0.022 | 13.239 | 1.718 | 1.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 87 | ALA | 0 | -0.013 | -0.001 | 16.965 | 1.226 | 1.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 88 | GLU | -1 | -0.812 | -0.881 | 11.145 | -44.633 | -44.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 89 | LEU | 0 | -0.011 | 0.007 | 14.412 | 0.908 | 0.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 90 | VAL | 0 | -0.022 | -0.007 | 16.869 | 1.245 | 1.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 91 | HIS | 0 | 0.011 | 0.000 | 18.583 | 0.951 | 0.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 92 | SER | 0 | -0.041 | -0.025 | 16.615 | 0.833 | 0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 93 | ARG | 1 | 0.799 | 0.878 | 18.090 | 30.801 | 30.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 94 | PHE | 0 | 0.004 | -0.007 | 21.261 | 1.125 | 1.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 95 | ALA | 0 | 0.006 | 0.012 | 20.921 | 0.924 | 0.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 96 | MET | 0 | -0.027 | -0.011 | 18.691 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 97 | LEU | 0 | -0.037 | -0.010 | 22.964 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 98 | GLY | 0 | 0.009 | 0.012 | 26.012 | 0.853 | 0.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 99 | VAL | 0 | 0.019 | -0.007 | 23.512 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 100 | ALA | 0 | -0.023 | -0.004 | 26.522 | 0.621 | 0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 101 | GLY | 0 | -0.013 | -0.014 | 28.217 | 0.712 | 0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 102 | ILE | 0 | -0.003 | 0.001 | 29.068 | 0.664 | 0.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 103 | LEU | 0 | 0.016 | 0.005 | 26.958 | 0.517 | 0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 104 | PHE | 0 | -0.011 | -0.002 | 31.226 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 105 | THR | 0 | 0.020 | -0.002 | 33.635 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 106 | ASP | -1 | -0.767 | -0.887 | 33.991 | -16.814 | -16.814 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 107 | LEU | 0 | 0.010 | 0.023 | 33.187 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 108 | LEU | 0 | -0.046 | -0.004 | 36.453 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 109 | ARG | 1 | 0.794 | 0.894 | 37.002 | 16.574 | 16.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 110 | THR | 0 | -0.057 | -0.049 | 37.961 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 111 | THR | 0 | -0.049 | -0.044 | 39.350 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 112 | GLY | 0 | 0.024 | 0.026 | 41.994 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 113 | ILE | 0 | -0.060 | -0.017 | 41.651 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 114 | ARG | 1 | 0.901 | 0.934 | 42.021 | 14.136 | 14.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 115 | ASN | 0 | 0.006 | 0.013 | 43.043 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 116 | LEU | 0 | -0.031 | -0.011 | 39.006 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 117 | PRO | 0 | 0.018 | 0.010 | 40.009 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 118 | VAL | 0 | 0.056 | 0.022 | 37.402 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 119 | TRP | 0 | 0.029 | 0.003 | 31.206 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 120 | TYR | 0 | 0.003 | -0.005 | 35.885 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 121 | GLU | -1 | -0.950 | -0.965 | 36.742 | -14.209 | -14.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 122 | ALA | 0 | -0.024 | -0.010 | 37.335 | 0.364 | 0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 123 | GLY | 0 | -0.011 | -0.007 | 38.757 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 124 | ALA | 0 | -0.009 | -0.004 | 39.441 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 125 | VAL | 0 | 0.021 | 0.010 | 42.714 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 126 | LYS | 1 | 0.844 | 0.924 | 44.414 | 12.947 | 12.947 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 127 | PHE | 0 | 0.007 | -0.003 | 41.558 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 128 | ASP | -1 | -0.930 | -0.960 | 47.391 | -11.690 | -11.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 129 | PHE | 0 | 0.022 | 0.007 | 43.834 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 130 | ALA | 0 | 0.000 | 0.000 | 45.665 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 131 | SER | 0 | 0.013 | 0.019 | 46.792 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 132 | THR | 0 | 0.084 | 0.026 | 42.051 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 133 | LYS | 1 | 0.952 | 0.969 | 42.288 | 12.455 | 12.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 134 | THR | 0 | 0.014 | 0.010 | 43.947 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 135 | LEU | 0 | 0.016 | 0.006 | 40.296 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 136 | ILE | 0 | 0.033 | 0.022 | 38.139 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 137 | VAL | 0 | 0.010 | 0.010 | 38.492 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 138 | VAL | 0 | 0.009 | -0.001 | 39.638 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 139 | GLN | 0 | 0.008 | 0.005 | 32.935 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 140 | PHE | 0 | -0.021 | -0.012 | 34.894 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 141 | LEU | 0 | 0.008 | -0.001 | 35.717 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 142 | LEU | 0 | -0.022 | -0.007 | 36.078 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 143 | MET | 0 | 0.016 | 0.012 | 30.007 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 144 | GLY | 0 | 0.035 | 0.031 | 31.337 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 145 | PHE | 0 | -0.016 | -0.003 | 32.572 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 146 | ALA | 0 | 0.006 | 0.002 | 29.854 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 147 | GLU | -1 | -0.784 | -0.868 | 25.893 | -23.300 | -23.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 148 | THR | 0 | -0.034 | -0.027 | 27.741 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 149 | LYS | 1 | 0.911 | 0.966 | 29.486 | 17.484 | 17.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 150 | ARG | 1 | 0.837 | 0.885 | 22.106 | 23.848 | 23.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 151 | TYR | 0 | -0.031 | -0.018 | 24.370 | -0.632 | -0.632 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 152 | MET | 0 | 0.037 | 0.001 | 25.559 | -0.273 | -0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 153 | ASP | -1 | -0.941 | -0.951 | 23.854 | -23.883 | -23.883 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 154 | PHE | 0 | -0.019 | -0.013 | 17.694 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 155 | VAL | 0 | -0.037 | -0.015 | 22.160 | -0.711 | -0.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 156 | SER | 0 | -0.069 | -0.032 | 24.651 | 0.716 | 0.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 157 | PRO | 0 | 0.062 | 0.025 | 22.714 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 158 | GLY | 0 | -0.020 | 0.007 | 25.319 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 159 | SER | 0 | -0.039 | -0.040 | 28.686 | 1.040 | 1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 160 | GLN | 0 | -0.042 | -0.043 | 28.487 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 161 | ALA | 0 | 0.001 | 0.001 | 31.730 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 162 | LYS | 1 | 0.879 | 0.964 | 30.985 | 19.195 | 19.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 163 | GLU | -1 | -0.850 | -0.925 | 35.794 | -15.280 | -15.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 164 | GLY | 0 | -0.014 | -0.005 | 38.332 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 165 | SER | 0 | -0.073 | -0.032 | 35.375 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 166 | PHE | 0 | -0.023 | -0.012 | 36.888 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 167 | PHE | 0 | 0.000 | -0.014 | 35.794 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 168 | PHE | 0 | -0.008 | -0.009 | 38.837 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 169 | GLY | 0 | 0.034 | 0.027 | 41.513 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 170 | LEU | 0 | -0.075 | -0.029 | 36.596 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 171 | GLU | -1 | -0.854 | -0.943 | 35.912 | -16.069 | -16.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 172 | ALA | 0 | 0.033 | 0.016 | 34.516 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 173 | ALA | 0 | -0.057 | -0.032 | 32.171 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 174 | LEU | 0 | -0.047 | -0.027 | 29.543 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 175 | GLU | -1 | -0.900 | -0.951 | 27.283 | -21.331 | -21.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 176 | GLY | 0 | 0.078 | 0.064 | 25.132 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 177 | LEU | 0 | -0.060 | -0.028 | 21.836 | -1.018 | -1.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 178 | GLU | -1 | -0.876 | -0.958 | 16.049 | -35.894 | -35.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 179 | PRO | 0 | -0.030 | -0.003 | 16.413 | 0.932 | 0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 180 | GLY | 0 | 0.074 | 0.034 | 17.245 | -1.648 | -1.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 181 | TYR | 0 | -0.092 | -0.065 | 14.293 | -1.000 | -1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 182 | PRO | 0 | 0.031 | 0.017 | 20.330 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 183 | GLY | 0 | 0.013 | 0.025 | 23.738 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 184 | GLY | 0 | 0.107 | 0.057 | 25.169 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 185 | PRO | 0 | -0.035 | -0.047 | 28.929 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 186 | LEU | 0 | -0.011 | 0.007 | 31.196 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 187 | LEU | 0 | -0.007 | -0.002 | 26.629 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 188 | ASN | 0 | -0.027 | -0.014 | 23.737 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 189 | PRO | 0 | 0.034 | 0.023 | 26.989 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 190 | LEU | 0 | 0.009 | 0.007 | 27.866 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 191 | GLY | 0 | -0.004 | 0.000 | 25.218 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 192 | LEU | 0 | -0.015 | -0.014 | 22.460 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 193 | ALA | 0 | -0.026 | -0.004 | 19.350 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 194 | LYS | 1 | 0.864 | 0.935 | 21.220 | 22.351 | 22.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 195 | ASP | -1 | -0.810 | -0.901 | 18.637 | -30.841 | -30.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 196 | VAL | 0 | 0.054 | 0.011 | 17.246 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 197 | GLN | 0 | -0.038 | -0.013 | 15.350 | -3.533 | -3.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 198 | ASN | 0 | -0.004 | -0.015 | 13.875 | -4.271 | -4.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 199 | ALA | 0 | -0.040 | 0.002 | 15.224 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 200 | HIS | 0 | 0.025 | 0.004 | 6.401 | 4.351 | 4.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 201 | ASP | -1 | -0.809 | -0.894 | 11.355 | -38.885 | -38.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 202 | TRP | 0 | 0.042 | 0.015 | 13.026 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 203 | LYS | 1 | 0.913 | 0.966 | 12.183 | 40.630 | 40.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 204 | LEU | 0 | -0.028 | 0.000 | 7.835 | -1.202 | -1.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 205 | LYS | 1 | 0.817 | 0.878 | 11.178 | 35.398 | 35.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 206 | GLU | -1 | -0.803 | -0.875 | 14.561 | -31.537 | -31.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 207 | ILE | 0 | 0.032 | 0.026 | 10.436 | 0.850 | 0.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 208 | LYS | 1 | 0.869 | 0.937 | 9.233 | 50.685 | 50.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 209 | ASN | 0 | -0.050 | -0.035 | 13.364 | 1.990 | 1.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 210 | GLY | 0 | 0.079 | 0.021 | 16.402 | 1.409 | 1.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 211 | ARG | 1 | 0.771 | 0.852 | 9.082 | 50.849 | 50.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 212 | LEU | 0 | -0.017 | -0.001 | 15.085 | 1.027 | 1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 213 | ALA | 0 | 0.018 | 0.009 | 17.601 | 1.432 | 1.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 214 | MET | 0 | 0.018 | 0.006 | 15.298 | 1.576 | 1.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 215 | MET | 0 | -0.019 | 0.005 | 17.457 | 1.446 | 1.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 216 | ALA | 0 | -0.004 | 0.001 | 20.139 | 1.143 | 1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 217 | MET | 0 | -0.023 | 0.004 | 22.984 | 1.289 | 1.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 218 | LEU | 0 | 0.002 | 0.005 | 21.424 | 0.954 | 0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 219 | GLY | 0 | 0.017 | 0.005 | 24.111 | 0.779 | 0.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 220 | PHE | 0 | -0.002 | -0.026 | 25.878 | 0.808 | 0.808 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 221 | PHE | 0 | -0.033 | -0.020 | 25.302 | 0.739 | 0.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 222 | VAL | 0 | 0.022 | 0.019 | 26.952 | 0.667 | 0.667 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 223 | GLN | 0 | 0.015 | 0.008 | 29.094 | 0.810 | 0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 224 | ALA | 0 | 0.032 | 0.028 | 31.265 | 0.578 | 0.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 225 | SER | 0 | -0.072 | -0.028 | 32.379 | 0.548 | 0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 226 | VAL | 0 | -0.033 | -0.026 | 33.152 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 227 | THR | 0 | -0.037 | -0.036 | 34.833 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 228 | HIS | 0 | -0.036 | -0.002 | 36.969 | 0.564 | 0.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 229 | THR | 0 | -0.016 | 0.012 | 36.390 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 230 | GLY | 0 | -0.012 | -0.017 | 35.365 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 231 | PRO | 0 | 0.013 | -0.002 | 30.350 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 232 | ILE | 0 | -0.029 | -0.012 | 31.905 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 233 | ASP | -1 | -0.771 | -0.879 | 34.222 | -15.963 | -15.963 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 234 | ASN | 0 | 0.031 | 0.002 | 33.091 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 235 | LEU | 0 | -0.027 | 0.006 | 29.802 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 236 | VAL | 0 | 0.001 | -0.011 | 33.088 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 237 | GLU | -1 | -0.891 | -0.943 | 36.420 | -16.234 | -16.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 238 | HIS | 0 | -0.066 | -0.044 | 30.428 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 239 | LEU | 0 | -0.026 | -0.041 | 30.919 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 240 | SER | 0 | -0.054 | 0.000 | 34.688 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 241 | ASN | 0 | -0.040 | -0.033 | 37.281 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 242 | PRO | 0 | 0.056 | 0.036 | 32.296 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 243 | TRP | 0 | -0.031 | -0.025 | 30.732 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 244 | HIS | 0 | -0.020 | -0.009 | 35.286 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 245 | LYS | 1 | 0.915 | 0.980 | 35.954 | 16.118 | 16.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 246 | THR | 0 | 0.034 | 0.018 | 31.140 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 247 | ILE | 0 | 0.063 | 0.023 | 29.164 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 248 | ILE | 0 | -0.008 | 0.007 | 32.325 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 249 | GLN | 0 | -0.086 | -0.032 | 34.094 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 250 | THR | 0 | -0.091 | -0.059 | 35.434 | 0.370 | 0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 251 | LEU | -1 | -0.931 | -0.944 | 38.041 | -15.999 | -15.999 | 0.000 | 0.000 | 0.000 | 0.000 |