FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-12-18
All entries: 87239
Number of unique PDB entries: 32030
FMODB ID: MZ95Z
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 | 221 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2208157.917074 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2125074.278463 |
| FMO2-HF: Total energy | -83083.638611 |
| FMO2-MP2: Total energy | -83328.856979 |
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:53:ARG)
Summations of interaction energy for
fragment #1(A:53: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. |
| -287.453 | -284.255 | 42.734 | -15.664 | -30.272 | -0.189 |
Interaction energy analysis for fragmet #1(A:53: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 | 55 | LEU | 0 | 0.023 | 0.006 | 2.497 | -19.718 | -15.798 | 1.970 | -1.916 | -3.974 | -0.010 |
| 4 | A | 56 | TRP | 0 | -0.034 | -0.009 | 4.399 | 9.792 | 9.946 | -0.001 | -0.017 | -0.136 | 0.000 |
| 6 | A | 58 | ALA | 0 | 0.001 | 0.018 | 4.176 | 0.080 | 0.201 | -0.001 | -0.024 | -0.096 | 0.000 |
| 11 | A | 63 | LEU | 0 | -0.044 | -0.046 | 2.342 | -10.244 | -10.948 | 4.044 | -0.809 | -2.532 | -0.003 |
| 12 | A | 64 | SER | 0 | -0.050 | -0.024 | 4.062 | -0.971 | -0.894 | -0.001 | -0.007 | -0.069 | 0.000 |
| 14 | A | 66 | LEU | 0 | -0.082 | -0.002 | 2.442 | -5.192 | -3.381 | 1.267 | -1.336 | -1.743 | -0.006 |
| 15 | A | 67 | ASP | -1 | -0.808 | -0.909 | 1.828 | -140.711 | -142.142 | 16.948 | -8.515 | -7.003 | -0.116 |
| 16 | A | 68 | GLY | 0 | -0.076 | -0.056 | 2.386 | 1.896 | 3.240 | 2.933 | -1.654 | -2.624 | -0.008 |
| 17 | A | 69 | SER | 0 | -0.012 | 0.003 | 2.822 | 17.618 | 15.333 | 0.366 | 2.322 | -0.402 | -0.002 |
| 21 | A | 73 | ASP | -1 | -0.795 | -0.892 | 2.970 | -133.245 | -128.176 | 2.152 | -3.077 | -4.144 | -0.030 |
| 22 | A | 74 | TYR | 0 | 0.019 | -0.008 | 2.163 | -22.127 | -21.382 | 4.520 | -1.836 | -3.430 | -0.024 |
| 23 | A | 75 | GLY | 0 | -0.015 | -0.002 | 1.924 | -8.153 | -9.194 | 7.632 | -3.059 | -3.533 | 0.008 |
| 24 | A | 76 | PHE | 0 | 0.007 | 0.014 | 2.368 | 15.749 | 11.167 | 0.905 | 4.264 | -0.586 | 0.002 |
| 5 | A | 57 | PHE | 0 | -0.001 | -0.012 | 6.452 | -1.167 | -1.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 59 | SER | 0 | 0.041 | 0.029 | 5.853 | 4.049 | 4.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 60 | SER | 0 | 0.000 | -0.017 | 6.864 | -6.154 | -6.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 61 | GLN | 0 | -0.021 | 0.004 | 8.918 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 62 | SER | 0 | -0.005 | -0.004 | 5.194 | -5.108 | -5.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 65 | TYR | 0 | 0.060 | 0.024 | 5.656 | 2.876 | 2.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 70 | LEU | 0 | 0.066 | 0.029 | 6.484 | 6.573 | 6.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 71 | PRO | 0 | -0.039 | -0.004 | 6.435 | -5.991 | -5.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 72 | GLY | 0 | 0.054 | 0.017 | 6.530 | 1.084 | 1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 77 | ASP | -1 | -0.696 | -0.831 | 6.141 | -44.197 | -44.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 78 | PRO | 0 | -0.036 | -0.026 | 7.854 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 79 | LEU | 0 | -0.031 | -0.015 | 10.366 | 2.570 | 2.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 80 | GLY | 0 | 0.036 | 0.029 | 10.791 | 1.798 | 1.798 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 81 | LEU | 0 | -0.046 | -0.031 | 11.692 | 2.051 | 2.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 82 | SER | 0 | -0.086 | -0.066 | 8.910 | 0.839 | 0.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 83 | ASP | -1 | -0.793 | -0.890 | 10.175 | -44.521 | -44.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 84 | PRO | 0 | -0.026 | -0.021 | 10.136 | 1.912 | 1.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 85 | GLU | -1 | -0.954 | -0.957 | 13.144 | -28.292 | -28.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 86 | GLY | 0 | 0.003 | 0.001 | 15.893 | 1.183 | 1.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 87 | THR | 0 | -0.101 | -0.045 | 15.073 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 88 | GLY | 0 | 0.099 | 0.048 | 17.941 | -0.459 | -0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 89 | GLY | 0 | -0.052 | -0.028 | 20.647 | 0.294 | 0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 90 | PHE | 0 | -0.014 | -0.020 | 20.646 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 91 | ILE | 0 | -0.030 | -0.010 | 16.176 | -1.224 | -1.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 92 | GLU | -1 | -0.756 | -0.889 | 15.697 | -30.029 | -30.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 93 | PRO | 0 | 0.027 | 0.012 | 10.864 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 94 | ARG | 1 | 0.828 | 0.936 | 12.600 | 28.424 | 28.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 95 | TRP | 0 | 0.022 | 0.002 | 14.970 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 96 | LEU | 0 | 0.003 | 0.013 | 13.263 | 0.466 | 0.466 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 97 | ALA | 0 | 0.010 | 0.010 | 11.484 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 98 | TYR | 0 | -0.039 | -0.016 | 13.102 | 1.083 | 1.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 99 | GLY | 0 | 0.059 | 0.029 | 16.807 | 1.284 | 1.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 100 | GLU | -1 | -0.806 | -0.863 | 11.192 | -48.074 | -48.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 101 | ILE | 0 | -0.045 | -0.019 | 13.320 | 0.904 | 0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 102 | ILE | 0 | -0.032 | -0.012 | 16.335 | 1.375 | 1.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 103 | ASN | 0 | -0.023 | -0.025 | 18.651 | 2.081 | 2.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 104 | GLY | 0 | 0.026 | 0.013 | 17.310 | 0.769 | 0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 105 | ARG | 1 | 0.770 | 0.852 | 18.135 | 31.650 | 31.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 106 | PHE | 0 | 0.033 | 0.009 | 21.015 | 0.966 | 0.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 107 | ALA | 0 | 0.010 | 0.017 | 20.492 | 1.007 | 1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 108 | MET | 0 | -0.035 | -0.022 | 18.469 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 109 | LEU | 0 | -0.022 | -0.004 | 22.647 | 0.878 | 0.878 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 110 | GLY | 0 | 0.037 | 0.024 | 25.647 | 0.898 | 0.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 111 | ALA | 0 | -0.011 | -0.015 | 23.879 | 0.737 | 0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 112 | ALA | 0 | 0.016 | 0.021 | 25.940 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 113 | GLY | 0 | 0.026 | 0.000 | 28.118 | 0.733 | 0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 114 | ALA | 0 | -0.034 | -0.028 | 29.267 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 115 | ILE | 0 | 0.000 | 0.002 | 29.100 | 0.380 | 0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 116 | ALA | 0 | -0.001 | 0.012 | 31.937 | 0.430 | 0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 117 | PRO | 0 | 0.029 | 0.012 | 33.549 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 118 | GLU | -1 | -0.844 | -0.942 | 34.376 | -16.979 | -16.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 119 | ILE | 0 | -0.021 | -0.025 | 31.081 | 0.330 | 0.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 120 | LEU | 0 | -0.014 | -0.009 | 35.140 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 121 | GLY | 0 | 0.031 | 0.031 | 37.713 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 122 | LYS | 1 | 0.874 | 0.931 | 37.250 | 16.591 | 16.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 123 | ALA | 0 | -0.032 | -0.004 | 39.110 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 124 | GLY | 0 | -0.001 | 0.000 | 41.116 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 125 | LEU | 0 | -0.057 | -0.023 | 39.407 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 126 | ILE | 0 | -0.047 | -0.015 | 39.309 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 127 | PRO | 0 | 0.024 | 0.016 | 42.605 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 128 | ALA | 0 | 0.044 | 0.015 | 44.028 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 129 | GLU | -1 | -0.890 | -0.952 | 44.522 | -13.368 | -13.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 130 | THR | 0 | -0.063 | -0.038 | 42.184 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 131 | ALA | 0 | -0.012 | -0.005 | 40.178 | -0.391 | -0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 132 | LEU | 0 | -0.032 | 0.000 | 39.847 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 133 | PRO | 0 | 0.007 | 0.014 | 35.688 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 134 | TRP | 0 | 0.024 | -0.002 | 31.613 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 135 | PHE | 0 | -0.024 | -0.013 | 34.455 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 136 | GLN | 0 | 0.009 | 0.002 | 36.009 | 0.428 | 0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 137 | THR | 0 | 0.000 | -0.003 | 36.750 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 138 | GLY | 0 | 0.038 | 0.012 | 39.438 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 139 | VAL | 0 | -0.013 | 0.015 | 33.920 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 140 | ILE | 0 | 0.014 | 0.002 | 34.460 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 141 | PRO | 0 | 0.041 | 0.023 | 38.651 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 142 | PRO | 0 | -0.077 | -0.045 | 40.869 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 143 | ALA | 0 | -0.021 | 0.005 | 39.442 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 144 | GLY | 0 | 0.014 | 0.013 | 41.522 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 145 | THR | 0 | -0.043 | -0.045 | 42.024 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 146 | TYR | 0 | 0.008 | 0.027 | 43.136 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 147 | THR | 0 | -0.028 | -0.019 | 44.827 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 148 | TYR | 0 | 0.019 | 0.015 | 39.973 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 149 | TRP | 0 | -0.017 | -0.010 | 43.437 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 150 | ALA | 0 | -0.015 | -0.004 | 46.033 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 151 | ASP | -1 | -0.824 | -0.925 | 46.495 | -13.407 | -13.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 152 | ASN | 0 | -0.019 | -0.026 | 41.265 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 153 | TYR | 0 | 0.019 | 0.014 | 42.061 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 154 | THR | 0 | -0.027 | -0.013 | 43.038 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 155 | LEU | 0 | 0.012 | 0.010 | 40.760 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 156 | PHE | 0 | 0.047 | 0.029 | 35.554 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 157 | VAL | 0 | -0.009 | -0.006 | 38.832 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 158 | LEU | 0 | -0.014 | -0.013 | 40.386 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 159 | GLU | -1 | -0.928 | -0.960 | 33.977 | -18.271 | -18.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 160 | MET | 0 | -0.022 | -0.014 | 33.448 | -0.413 | -0.413 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 161 | ALA | 0 | -0.018 | -0.002 | 36.704 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 162 | LEU | 0 | -0.041 | -0.025 | 36.476 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 163 | MET | 0 | 0.014 | -0.001 | 29.145 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 164 | GLY | 0 | 0.042 | 0.039 | 32.545 | -0.518 | -0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 165 | PHE | 0 | -0.049 | -0.040 | 34.127 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 166 | ALA | 0 | -0.031 | -0.009 | 30.612 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 167 | GLU | -1 | -0.769 | -0.860 | 27.123 | -23.326 | -23.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 168 | HIS | 0 | 0.015 | 0.010 | 29.254 | -0.822 | -0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 169 | ARG | 1 | 0.892 | 0.946 | 31.214 | 17.841 | 17.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 170 | ARG | 1 | 0.833 | 0.880 | 23.158 | 24.133 | 24.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 171 | LEU | 0 | 0.002 | 0.006 | 25.868 | -0.887 | -0.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 172 | GLN | 0 | -0.029 | -0.035 | 27.248 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 173 | ASP | -1 | -0.883 | -0.940 | 24.606 | -24.015 | -24.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 174 | TRP | 0 | -0.004 | -0.016 | 18.364 | -1.023 | -1.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 175 | TYR | 0 | -0.011 | -0.005 | 23.298 | -1.121 | -1.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 176 | ASN | 0 | -0.039 | -0.028 | 25.576 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 177 | PRO | 0 | 0.078 | 0.036 | 23.110 | 0.822 | 0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 178 | GLY | 0 | -0.019 | 0.015 | 26.196 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 179 | SER | 0 | -0.065 | -0.034 | 29.232 | 1.194 | 1.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 180 | MET | 0 | -0.046 | -0.020 | 29.822 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 181 | GLY | 0 | 0.066 | 0.029 | 32.024 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 182 | LYS | 1 | 0.911 | 0.960 | 33.680 | 18.505 | 18.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 183 | GLN | 0 | 0.004 | 0.020 | 36.203 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 184 | TYR | 0 | 0.030 | 0.004 | 37.508 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 185 | PHE | 0 | 0.000 | -0.022 | 36.731 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 186 | LEU | 0 | 0.038 | 0.018 | 38.974 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 187 | GLY | 0 | 0.008 | 0.015 | 40.546 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 188 | LEU | 0 | 0.013 | 0.004 | 36.258 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 189 | GLU | -1 | -0.831 | -0.910 | 34.633 | -17.015 | -17.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 190 | LYS | 1 | 0.854 | 0.913 | 33.659 | 15.861 | 15.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 191 | GLY | 0 | -0.034 | -0.012 | 31.465 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 192 | LEU | 0 | -0.041 | -0.042 | 29.772 | -0.620 | -0.620 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 193 | ALA | 0 | -0.003 | 0.010 | 29.143 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 194 | GLY | 0 | 0.069 | 0.046 | 25.092 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 195 | SER | 0 | -0.113 | -0.080 | 23.154 | -1.593 | -1.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 196 | GLY | 0 | 0.045 | 0.028 | 21.379 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 197 | ASN | 0 | -0.054 | -0.024 | 16.985 | -2.157 | -2.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 198 | PRO | 0 | 0.065 | 0.058 | 18.777 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 199 | ALA | 0 | 0.008 | -0.001 | 16.638 | 0.582 | 0.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 200 | TYR | 0 | -0.052 | -0.039 | 13.577 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 201 | PRO | 0 | 0.087 | 0.054 | 19.361 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 202 | GLY | 0 | 0.002 | 0.013 | 22.654 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 203 | GLY | 0 | 0.055 | 0.037 | 23.488 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 204 | PRO | 0 | 0.024 | -0.007 | 27.325 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 205 | PHE | 0 | 0.000 | 0.005 | 29.966 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 206 | PHE | 0 | -0.030 | -0.011 | 25.101 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 207 | ASN | 0 | -0.042 | -0.025 | 23.706 | -1.352 | -1.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 208 | PRO | 0 | 0.010 | 0.019 | 25.814 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 209 | LEU | 0 | 0.007 | 0.011 | 28.137 | 0.476 | 0.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 210 | GLY | 0 | 0.021 | 0.017 | 25.178 | -0.748 | -0.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 211 | PHE | 0 | 0.033 | 0.012 | 20.528 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 212 | GLY | 0 | -0.016 | -0.009 | 19.114 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 213 | LYS | 1 | 0.839 | 0.909 | 20.012 | 26.219 | 26.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 214 | ASP | -1 | -0.785 | -0.890 | 16.898 | -33.305 | -33.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 215 | GLU | -1 | -0.776 | -0.856 | 13.193 | -39.677 | -39.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 216 | LYS | 1 | 0.968 | 0.991 | 12.583 | 35.356 | 35.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 217 | SER | 0 | -0.107 | -0.080 | 13.541 | -0.765 | -0.765 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 218 | LEU | 0 | 0.057 | 0.021 | 15.566 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 219 | LYS | 1 | 0.823 | 0.901 | 5.911 | 69.534 | 69.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 220 | GLU | -1 | -0.881 | -0.925 | 11.035 | -47.648 | -47.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 221 | LEU | 0 | -0.013 | -0.015 | 12.257 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 222 | LYS | 1 | 0.896 | 0.944 | 12.136 | 41.519 | 41.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 223 | LEU | 0 | -0.016 | 0.005 | 6.961 | -1.690 | -1.690 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 224 | LYS | 1 | 0.862 | 0.905 | 10.869 | 38.020 | 38.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 225 | GLU | -1 | -0.794 | -0.866 | 13.970 | -32.198 | -32.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 226 | VAL | 0 | 0.027 | 0.013 | 9.683 | 1.291 | 1.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 227 | LYS | 1 | 0.863 | 0.937 | 9.614 | 51.746 | 51.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 228 | ASN | 0 | -0.021 | -0.020 | 12.874 | 2.314 | 2.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 229 | GLY | 0 | 0.042 | 0.027 | 15.983 | 1.481 | 1.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 230 | ARG | 1 | 0.759 | 0.826 | 7.911 | 55.402 | 55.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 231 | LEU | 0 | -0.017 | -0.002 | 15.014 | 1.118 | 1.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 232 | ALA | 0 | 0.019 | 0.009 | 17.222 | 1.435 | 1.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 233 | MET | 0 | -0.008 | -0.005 | 15.560 | 1.409 | 1.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 234 | LEU | 0 | -0.024 | -0.006 | 15.291 | 1.003 | 1.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 235 | ALA | 0 | -0.007 | 0.005 | 19.477 | 1.151 | 1.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 236 | ILE | 0 | 0.006 | 0.010 | 22.562 | 1.113 | 1.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 237 | LEU | 0 | 0.004 | 0.007 | 20.797 | 0.912 | 0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 238 | GLY | 0 | 0.015 | 0.002 | 23.496 | 0.818 | 0.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 239 | TYR | 0 | -0.028 | -0.040 | 25.230 | 0.767 | 0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 240 | PHE | 0 | -0.019 | -0.011 | 26.305 | 0.763 | 0.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 241 | ILE | 0 | 0.012 | 0.008 | 25.958 | 0.746 | 0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 242 | GLN | 0 | 0.016 | 0.005 | 27.681 | 0.801 | 0.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 243 | GLY | 0 | 0.018 | 0.032 | 30.897 | 0.626 | 0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 244 | LEU | 0 | -0.058 | -0.027 | 30.952 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 245 | VAL | 0 | -0.025 | -0.015 | 31.703 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 246 | THR | 0 | 0.041 | 0.003 | 34.038 | 0.531 | 0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 247 | GLY | 0 | -0.013 | 0.012 | 36.156 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 248 | VAL | 0 | -0.024 | -0.019 | 36.478 | 0.387 | 0.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 249 | GLY | 0 | 0.019 | 0.009 | 35.042 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 250 | PRO | 0 | 0.016 | 0.018 | 29.980 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 251 | TYR | 0 | 0.004 | -0.008 | 31.775 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 252 | GLN | 0 | -0.035 | -0.011 | 33.315 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 253 | ASN | 0 | -0.015 | -0.016 | 31.920 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 254 | LEU | 0 | -0.029 | -0.007 | 29.325 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 255 | LEU | 0 | -0.002 | -0.012 | 32.287 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 256 | ASP | -1 | -0.856 | -0.939 | 35.925 | -15.482 | -15.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 257 | HIS | 0 | -0.097 | -0.047 | 30.506 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 258 | LEU | 0 | -0.045 | -0.041 | 31.635 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 259 | ALA | 0 | -0.055 | -0.006 | 34.933 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 260 | ASP | -1 | -0.848 | -0.936 | 37.623 | -15.400 | -15.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 261 | PRO | 0 | -0.008 | -0.003 | 32.803 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 262 | VAL | 0 | -0.061 | -0.017 | 34.131 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 263 | ASN | 0 | -0.002 | -0.013 | 36.457 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 264 | ASN | 0 | -0.007 | 0.036 | 35.844 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 265 | ASN | 0 | 0.021 | 0.010 | 31.280 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 266 | VAL | 0 | 0.032 | 0.003 | 27.740 | 0.324 | 0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 267 | LEU | 0 | -0.014 | -0.004 | 29.963 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 268 | THR | 0 | -0.050 | -0.051 | 33.051 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 269 | SER | 0 | -0.034 | -0.020 | 33.672 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 270 | LEU | 0 | -0.012 | 0.004 | 31.521 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 271 | LYS | 1 | 0.878 | 0.956 | 34.857 | 14.777 | 14.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 272 | PHE | 0 | 0.006 | -0.004 | 33.672 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 273 | HIS | 0 | -0.010 | 0.006 | 38.153 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |