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: 67Q2Z
Calculation Name: 7S3D-l-Other547
Preferred Name:
Target Type:
Ligand Name: chlorophyll f | chlorophyll a | chlorophyll a isomer | beta-carotene | 1,2-distearoyl-monogalactosyl-diglyceride | 1,2-dipalmitoyl-phosphatidyl-glycerole | dodecyl-beta-d-maltoside | phylloquinone | iron/sulfur cluster | fe2/s2 (inorganic) cluster | calcium ion
Ligand 3-letter code: F6C | CLA | CL0 | BCR | LMG | LHG | LMT | PQN | SF4 | FES | CA
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7S3D
Chain ID: l
Base Structure: ElectronMicroscopy
Registration Date: 2025-10-05
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 | 170 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1376270.125573 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1313022.103747 |
| FMO2-HF: Total energy | -63248.021826 |
| FMO2-MP2: Total energy | -63435.130054 |
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:4:SER)
Summations of interaction energy for
fragment #1(A:4:SER)
| 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. |
| 8.586 | 12.034 | -0.017 | -1.592 | -1.839 | -0.004 |
Interaction energy analysis for fragmet #1(A:4:SER)
| 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 | 6 | ALA | 0 | -0.043 | -0.017 | 3.417 | 10.035 | 13.164 | -0.015 | -1.523 | -1.591 | -0.004 |
| 4 | A | 7 | TYR | 0 | -0.025 | -0.025 | 5.387 | -1.065 | -0.976 | -0.001 | -0.009 | -0.079 | 0.000 |
| 5 | A | 8 | ILE | 0 | -0.031 | -0.002 | 4.285 | 0.320 | 0.550 | -0.001 | -0.060 | -0.169 | 0.000 |
| 6 | A | 9 | SER | 0 | -0.028 | -0.009 | 7.047 | 4.196 | 4.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 10 | ASP | -1 | -0.907 | -0.937 | 9.202 | -21.353 | -21.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 11 | ASP | -1 | -0.878 | -0.948 | 12.011 | -23.918 | -23.918 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 12 | PRO | 0 | -0.025 | -0.029 | 14.117 | 1.010 | 1.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 13 | ILE | 0 | -0.093 | -0.035 | 15.455 | 1.591 | 1.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 14 | GLN | 0 | 0.060 | 0.049 | 14.829 | -1.205 | -1.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 15 | PRO | 0 | 0.059 | 0.021 | 13.543 | 1.008 | 1.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 16 | TYR | 0 | 0.014 | 0.013 | 16.320 | 1.085 | 1.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 17 | GLN | 0 | -0.051 | -0.043 | 19.913 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 18 | GLY | 0 | 0.053 | 0.037 | 17.695 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 19 | ASN | 0 | -0.021 | -0.011 | 16.611 | -1.645 | -1.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 20 | PRO | 0 | 0.021 | 0.006 | 12.298 | 0.607 | 0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 21 | GLN | 0 | -0.002 | 0.003 | 14.345 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 22 | LEU | 0 | -0.052 | -0.017 | 16.376 | 1.243 | 1.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 23 | GLY | 0 | 0.022 | 0.017 | 18.507 | -0.622 | -0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 24 | ASN | 0 | -0.059 | -0.041 | 19.774 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 25 | LEU | 0 | 0.047 | 0.027 | 15.422 | -0.658 | -0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 26 | ALA | 0 | -0.032 | -0.008 | 18.950 | 1.115 | 1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 27 | THR | 0 | 0.051 | 0.021 | 19.784 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 28 | PRO | 0 | 0.050 | -0.001 | 21.406 | 0.629 | 0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 29 | ILE | 0 | 0.025 | 0.024 | 24.521 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 30 | ASN | 0 | -0.003 | 0.004 | 23.175 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 31 | SER | 0 | 0.017 | 0.003 | 23.551 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 32 | SER | 0 | -0.004 | -0.001 | 25.650 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 33 | ASN | 0 | 0.020 | -0.013 | 27.204 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 34 | LEU | 0 | 0.047 | 0.035 | 30.206 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 35 | ALA | 0 | 0.039 | 0.029 | 29.410 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 36 | LYS | 1 | 0.875 | 0.935 | 26.680 | 12.076 | 12.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 37 | ALA | 0 | -0.014 | 0.001 | 31.939 | 0.268 | 0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 38 | PHE | 0 | 0.056 | 0.035 | 34.890 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 39 | ILE | 0 | 0.031 | 0.010 | 32.706 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 40 | ASN | 0 | -0.019 | -0.030 | 31.776 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 41 | ASN | 0 | -0.030 | -0.025 | 35.720 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 42 | LEU | 0 | 0.055 | 0.047 | 37.483 | 0.306 | 0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 43 | PRO | 0 | 0.029 | 0.027 | 40.392 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 44 | ALA | 0 | -0.024 | -0.011 | 39.151 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 45 | TYR | 0 | -0.105 | -0.061 | 34.954 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 46 | ARG | 1 | 0.743 | 0.852 | 38.270 | 7.353 | 7.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 47 | PRO | 0 | 0.039 | 0.005 | 38.144 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 48 | GLY | 0 | 0.009 | 0.008 | 40.754 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 49 | LEU | 0 | 0.001 | 0.009 | 44.077 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 50 | THR | 0 | 0.048 | 0.020 | 45.173 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 51 | PRO | 0 | 0.019 | -0.004 | 45.245 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 52 | PHE | 0 | 0.044 | 0.039 | 47.060 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 53 | LEU | 0 | 0.018 | 0.017 | 49.166 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 54 | ARG | 1 | 0.780 | 0.885 | 41.349 | 7.590 | 7.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 55 | GLY | 0 | 0.025 | 0.007 | 46.503 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 56 | LEU | 0 | -0.002 | 0.002 | 48.321 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 57 | GLU | -1 | -0.760 | -0.847 | 45.861 | -7.071 | -7.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 58 | ILE | 0 | -0.024 | -0.016 | 43.404 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 59 | GLY | 0 | 0.025 | 0.007 | 47.018 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 60 | MET | 0 | -0.021 | -0.009 | 50.406 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 61 | ALA | 0 | -0.022 | -0.001 | 47.249 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 62 | HIS | 0 | -0.064 | -0.051 | 44.300 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 63 | GLY | 0 | 0.026 | 0.016 | 49.183 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 64 | TYR | 0 | -0.032 | -0.009 | 52.264 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 65 | PHE | 0 | -0.006 | -0.006 | 46.089 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 66 | LEU | 0 | -0.043 | -0.031 | 48.917 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 67 | VAL | 0 | -0.020 | 0.012 | 52.154 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 68 | GLY | 0 | 0.012 | 0.014 | 53.934 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 69 | PRO | 0 | -0.024 | -0.026 | 51.097 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 70 | GLU | -1 | -0.870 | -0.950 | 53.720 | -5.720 | -5.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 71 | VAL | 0 | -0.035 | 0.001 | 57.133 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 72 | VAL | 0 | -0.011 | 0.004 | 54.949 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 73 | PHE | 0 | -0.049 | -0.044 | 52.122 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 74 | GLY | 0 | 0.080 | 0.059 | 56.634 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 75 | PRO | 0 | -0.101 | -0.063 | 58.846 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 76 | LEU | 0 | 0.028 | 0.023 | 62.174 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 77 | LYS | 1 | 0.867 | 0.942 | 58.738 | 5.520 | 5.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 78 | GLU | -1 | -0.926 | -0.961 | 62.868 | -4.937 | -4.937 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 79 | GLY | 0 | 0.006 | -0.003 | 66.147 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 80 | SER | 0 | -0.018 | -0.002 | 65.095 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 81 | HIS | 0 | -0.003 | -0.014 | 65.177 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 82 | GLY | 0 | 0.042 | 0.020 | 66.447 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 83 | ALA | 0 | 0.022 | 0.020 | 61.957 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 84 | ASN | 0 | -0.003 | -0.014 | 61.670 | -0.182 | -0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 85 | LEU | 0 | 0.001 | 0.002 | 61.866 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 86 | SER | 0 | -0.023 | -0.022 | 61.347 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 87 | GLY | 0 | 0.069 | 0.040 | 57.945 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 88 | LEU | 0 | -0.022 | -0.011 | 57.888 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 89 | ILE | 0 | -0.007 | -0.014 | 59.175 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 90 | THR | 0 | 0.013 | 0.002 | 54.751 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 91 | ALA | 0 | 0.016 | 0.010 | 54.412 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 92 | ILE | 0 | -0.009 | 0.008 | 54.881 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 93 | TYR | 0 | 0.024 | 0.013 | 54.916 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 94 | ILE | 0 | 0.012 | 0.014 | 50.241 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 95 | THR | 0 | -0.016 | -0.002 | 51.758 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 96 | VAL | 0 | 0.017 | 0.006 | 52.744 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 97 | SER | 0 | -0.023 | -0.018 | 51.847 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 98 | ALA | 0 | -0.011 | 0.002 | 48.292 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 99 | CYS | 0 | -0.042 | -0.013 | 49.059 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 100 | LEU | 0 | 0.028 | 0.036 | 51.306 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 101 | GLY | 0 | 0.036 | 0.013 | 48.323 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 102 | ILE | 0 | -0.023 | -0.018 | 45.747 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 103 | SER | 0 | -0.015 | -0.024 | 47.514 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 104 | ILE | 0 | 0.012 | -0.005 | 48.609 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 105 | PHE | 0 | -0.011 | 0.013 | 40.118 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 106 | ALA | 0 | -0.017 | -0.008 | 45.354 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 107 | LEU | 0 | -0.029 | -0.020 | 46.807 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 108 | ALA | 0 | 0.006 | 0.016 | 46.042 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 109 | THR | 0 | -0.039 | -0.018 | 41.150 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 110 | PHE | 0 | -0.072 | -0.043 | 41.957 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 111 | GLN | 0 | -0.053 | -0.020 | 45.235 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 112 | GLY | 0 | 0.012 | 0.011 | 45.629 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 113 | ASP | -1 | -0.806 | -0.889 | 39.356 | -8.173 | -8.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 114 | PRO | 0 | 0.002 | 0.014 | 39.629 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 115 | ARG | 1 | 0.993 | 0.986 | 37.917 | 7.572 | 7.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 116 | GLY | 0 | 0.024 | 0.017 | 34.072 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 117 | THR | 0 | 0.020 | 0.005 | 32.062 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 118 | TYR | 0 | 0.023 | 0.008 | 34.307 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 119 | ASN | 0 | -0.020 | 0.019 | 35.201 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 120 | SER | 0 | -0.039 | -0.063 | 36.191 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 121 | HIS | 0 | 0.008 | 0.008 | 32.622 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 122 | SER | 0 | -0.124 | -0.054 | 31.605 | -0.561 | -0.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 123 | ARG | 1 | 0.973 | 0.970 | 25.089 | 11.770 | 11.770 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 124 | ASP | -1 | -0.811 | -0.894 | 29.248 | -10.518 | -10.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 125 | ARG | 1 | 0.915 | 0.949 | 27.862 | 11.199 | 11.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 126 | LEU | 0 | 0.025 | 0.024 | 29.145 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 127 | ARG | 1 | 0.855 | 0.923 | 31.417 | 9.982 | 9.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 128 | PRO | 0 | 0.047 | 0.023 | 35.492 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 129 | LEU | 0 | 0.012 | 0.020 | 37.345 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 130 | ARG | 1 | 0.861 | 0.922 | 35.530 | 8.786 | 8.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 131 | LYS | 1 | 0.925 | 0.970 | 40.593 | 7.522 | 7.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 132 | LYS | 1 | 0.939 | 0.958 | 44.330 | 6.495 | 6.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 133 | GLU | -1 | -0.803 | -0.894 | 47.128 | -6.542 | -6.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 134 | ASP | -1 | -0.826 | -0.938 | 43.499 | -7.238 | -7.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 135 | TRP | 0 | -0.019 | -0.020 | 40.516 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 136 | TYR | 0 | 0.002 | -0.006 | 46.770 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 137 | GLN | 0 | -0.012 | -0.003 | 49.421 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 138 | LEU | 0 | -0.003 | 0.002 | 44.302 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 139 | SER | 0 | -0.028 | -0.016 | 48.301 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 140 | GLY | 0 | 0.045 | 0.018 | 50.528 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 141 | GLY | 0 | 0.028 | 0.007 | 51.201 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 142 | ILE | 0 | -0.015 | -0.009 | 46.329 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 143 | LEU | 0 | 0.023 | 0.001 | 50.932 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 144 | MET | 0 | -0.021 | -0.017 | 54.373 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 145 | GLY | 0 | 0.014 | 0.004 | 53.106 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 146 | SER | 0 | -0.046 | -0.026 | 51.858 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 147 | LEU | 0 | 0.000 | -0.004 | 53.796 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 148 | GLY | 0 | 0.022 | 0.016 | 57.317 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 149 | GLY | 0 | 0.004 | -0.009 | 54.776 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 150 | ALA | 0 | 0.020 | 0.012 | 55.853 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 151 | ILE | 0 | -0.001 | -0.011 | 57.314 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 152 | PHE | 0 | -0.009 | 0.001 | 56.858 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 153 | ALA | 0 | 0.031 | 0.010 | 56.407 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 154 | TYR | 0 | 0.001 | -0.001 | 58.532 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 155 | ALA | 0 | 0.005 | 0.008 | 61.609 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 156 | LEU | 0 | -0.020 | -0.010 | 58.736 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 157 | LEU | 0 | -0.035 | -0.005 | 58.647 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 158 | GLU | -1 | -0.803 | -0.885 | 62.724 | -4.804 | -4.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 159 | ASN | 0 | -0.080 | -0.043 | 65.832 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 160 | PHE | 0 | 0.029 | 0.022 | 61.200 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 161 | GLU | -1 | -0.914 | -0.958 | 65.342 | -4.599 | -4.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 162 | LEU | 0 | -0.006 | 0.003 | 68.576 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 163 | LEU | 0 | 0.000 | -0.004 | 62.903 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 164 | ASP | -1 | -0.845 | -0.911 | 64.844 | -5.003 | -5.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 165 | SER | 0 | -0.017 | -0.022 | 65.766 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 166 | ILE | 0 | -0.002 | -0.014 | 65.960 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 167 | LEU | 0 | -0.048 | -0.025 | 60.997 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 168 | ARG | 1 | 0.803 | 0.900 | 63.242 | 4.997 | 4.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 169 | GLY | 0 | -0.021 | -0.001 | 67.087 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 170 | ALA | 0 | -0.005 | -0.010 | 69.512 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 171 | VAL | 0 | -0.024 | -0.010 | 70.836 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 172 | ASN | 0 | -0.129 | -0.059 | 70.759 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 173 | VAL | -1 | -0.937 | -0.950 | 74.951 | -4.091 | -4.091 | 0.000 | 0.000 | 0.000 | 0.000 |