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: G7821
Calculation Name: 7OTC-d-Other547
Preferred Name:
Target Type:
Ligand Name: argyrin b | adenosine-5'-triphosphate | guanosine-5'-diphosphate | n7-methyl-guanosine-5'-monophosphate | 1n-methylguanosine-5'-monophosphate | 2n-methylguanosine-5'-monophosphate | 6n-dimethyladenosine-5'-monophoshate | 2-methyladenosine-5'-monophosphate | 4n,o2'-methylcytidine-5'-monophosphate | n6-methyladenosine-5'-monophosphate | pseudouridine-5'-monophosphate | (1s)-1,4-anhydro-1-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-o-phosphono-d-ribitol | 5-methylcytidine-5'-monophosphate | 5-methyluridine 5'-monophosphate | o2'-methylguanosine-5'-monophosphate | 3-methyluridine-5'-monophoshate | 5,6-dihydrouridine-5'-monophosphate | o2'-methylycytidine-5'-monophosphate | o2'-methyluridine 5'-monophosphate | (2s,3r)-2-azanyl-5-carbamimidamido-3-oxidanyl-pentanoic acid | (3r)-3-(methylsulfanyl)-l-aspartic acid | spermidine | 1,4-diaminobutane | magnesium ion | zinc ion
Ligand 3-letter code: 1I7 | ATP | GDP | G7M | 1MG | 2MG | MA6 | 2MA | 4OC | 6MZ | PSU | 3TD | 5MC | 5MU | OMG | UR3 | H2U | OMC | OMU | 4D4 | D2T | SPD | PUT | MG | ZN
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7OTC
Chain ID: d
Base Structure: ElectronMicroscopy
Registration Date: 2025-10-06
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 205 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2382473.176695 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2301577.489726 |
| FMO2-HF: Total energy | -80895.686969 |
| FMO2-MP2: Total energy | -81134.700235 |
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:2:ALA)
Summations of interaction energy for
fragment #1(A:2:ALA)
| 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. |
| 278.214 | 278.47 | 3.566 | -1.614 | -2.208 | -0.005 |
Interaction energy analysis for fragmet #1(A:2:ALA)
| 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 | 4 | TYR | 0 | 0.026 | 0.017 | 3.890 | -2.920 | -1.513 | -0.017 | -0.752 | -0.638 | 0.001 |
| 67 | A | 68 | LEU | 0 | -0.010 | -0.012 | 2.151 | -1.253 | -2.404 | 3.583 | -0.862 | -1.570 | -0.006 |
| 4 | A | 5 | LEU | 0 | 0.001 | -0.020 | 5.407 | 2.669 | 2.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 6 | GLY | 0 | 0.059 | 0.056 | 8.106 | 2.845 | 2.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 7 | PRO | 0 | 0.030 | 0.004 | 11.032 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | LYS | 1 | 0.934 | 0.957 | 10.310 | 28.032 | 28.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | LEU | 0 | 0.083 | 0.045 | 15.141 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | LYS | 1 | 0.938 | 0.971 | 15.993 | 17.531 | 17.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | LEU | 0 | -0.040 | -0.013 | 12.245 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | SER | 0 | 0.114 | 0.051 | 16.486 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | ARG | 1 | 0.845 | 0.907 | 19.822 | 13.631 | 13.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | ARG | 1 | 0.863 | 0.937 | 17.941 | 15.246 | 15.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | GLU | -1 | -0.733 | -0.869 | 17.211 | -17.592 | -17.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | GLY | 0 | -0.002 | 0.026 | 20.968 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | THR | 0 | 0.035 | 0.015 | 22.645 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | ASP | -1 | -0.850 | -0.936 | 21.932 | -14.803 | -14.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | LEU | 0 | -0.025 | -0.014 | 16.696 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | PHE | 0 | 0.043 | 0.015 | 18.431 | -1.084 | -1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | LEU | 0 | -0.066 | -0.036 | 13.431 | -0.970 | -0.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | LYS | 1 | 0.848 | 0.915 | 17.238 | 16.440 | 16.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | SER | 0 | 0.055 | 0.012 | 20.042 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | GLY | 0 | 0.078 | 0.051 | 22.222 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | VAL | 0 | -0.007 | 0.005 | 25.080 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | ARG | 1 | 0.929 | 0.966 | 27.004 | 11.144 | 11.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | ALA | 0 | 0.066 | 0.044 | 27.186 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | ILE | 0 | -0.004 | -0.016 | 22.564 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | ASP | -1 | -0.873 | -0.935 | 26.451 | -10.584 | -10.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | THR | 0 | 0.015 | 0.009 | 28.989 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | LYS | 1 | 0.875 | 0.945 | 22.560 | 12.933 | 12.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | CYS | 0 | -0.106 | -0.063 | 23.705 | -0.609 | -0.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | LYS | 1 | 1.039 | 1.051 | 25.779 | 9.951 | 9.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | ILE | 0 | 0.025 | 0.000 | 23.908 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | GLU | -1 | -0.785 | -0.888 | 26.224 | -10.714 | -10.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | GLN | 0 | -0.018 | 0.000 | 27.285 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | ALA | 0 | 0.032 | 0.041 | 23.623 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | PRO | 0 | -0.091 | -0.054 | 19.397 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | GLY | 0 | -0.003 | -0.007 | 22.179 | -0.135 | -0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | GLN | 0 | 0.054 | 0.031 | 23.530 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | HIS | 0 | 0.075 | 0.031 | 26.654 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | GLY | 0 | -0.028 | 0.000 | 26.347 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | ALA | 0 | 0.083 | 0.039 | 27.013 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | ARG | 1 | 0.856 | 0.926 | 29.649 | 9.813 | 9.813 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | LYS | 1 | 0.893 | 0.930 | 28.051 | 10.362 | 10.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | PRO | 0 | 0.027 | 0.023 | 27.410 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | ARG | 1 | 0.995 | 0.995 | 29.300 | 9.407 | 9.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | LEU | 0 | -0.069 | -0.017 | 23.773 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | SER | 0 | 0.037 | 0.015 | 26.770 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | ASP | -1 | -0.749 | -0.875 | 26.834 | -11.138 | -11.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | TYR | 0 | 0.021 | 0.003 | 19.380 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | GLY | 0 | -0.007 | -0.013 | 22.632 | -0.710 | -0.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | VAL | 0 | 0.015 | -0.011 | 22.329 | -0.696 | -0.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | GLN | 0 | 0.055 | 0.035 | 22.529 | -0.776 | -0.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | LEU | 0 | -0.022 | -0.003 | 16.161 | -0.961 | -0.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | ARG | 1 | 0.775 | 0.867 | 16.772 | 15.034 | 15.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | GLU | -1 | -0.689 | -0.828 | 18.880 | -14.371 | -14.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | LYS | 1 | 0.895 | 0.930 | 13.473 | 19.602 | 19.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | GLN | 0 | -0.086 | -0.061 | 11.721 | -1.598 | -1.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | LYS | 1 | 0.857 | 0.932 | 14.531 | 12.313 | 12.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | VAL | 0 | 0.047 | 0.035 | 15.729 | -0.823 | -0.823 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | ARG | 1 | 0.827 | 0.899 | 8.311 | 26.854 | 26.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | ARG | 1 | 0.767 | 0.878 | 11.344 | 18.703 | 18.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | ILE | 0 | 0.035 | 0.033 | 13.002 | -0.809 | -0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | TYR | 0 | -0.020 | -0.034 | 12.994 | -0.599 | -0.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | GLY | 0 | -0.050 | -0.009 | 10.131 | -1.379 | -1.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | VAL | 0 | -0.005 | -0.001 | 7.153 | -5.125 | -5.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | GLU | -1 | -0.734 | -0.820 | 6.355 | -20.846 | -20.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | ARG | 1 | 0.968 | 0.984 | 6.748 | 26.783 | 26.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | GLN | 0 | -0.010 | 0.000 | 6.664 | 3.257 | 3.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | PHE | 0 | 0.069 | 0.027 | 8.563 | 1.572 | 1.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | ARG | 1 | 1.028 | 1.013 | 11.325 | 19.484 | 19.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | ASN | 0 | -0.029 | -0.028 | 10.792 | 2.145 | 2.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | TYR | 0 | 0.065 | 0.019 | 11.055 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | TYR | 0 | 0.053 | 0.030 | 14.585 | 0.729 | 0.729 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | LYS | 1 | 0.913 | 0.960 | 14.569 | 18.673 | 18.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | GLU | -1 | -0.794 | -0.864 | 17.202 | -13.592 | -13.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ALA | 0 | -0.021 | -0.018 | 18.602 | 0.712 | 0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | ALA | 0 | 0.008 | 0.006 | 20.554 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | ARG | 1 | 0.811 | 0.893 | 21.286 | 13.315 | 13.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | LEU | 0 | -0.058 | -0.028 | 21.661 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | LYS | 1 | 0.972 | 0.988 | 24.748 | 9.691 | 9.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | GLY | 0 | 0.016 | 0.008 | 27.618 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | ASN | 0 | -0.006 | -0.006 | 26.929 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | THR | 0 | 0.032 | 0.011 | 21.667 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | GLY | 0 | 0.030 | 0.012 | 21.953 | -0.699 | -0.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | GLU | -1 | -0.787 | -0.903 | 22.028 | -11.732 | -11.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | ASN | 0 | -0.044 | -0.015 | 22.207 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | LEU | 0 | -0.025 | -0.020 | 15.597 | -0.722 | -0.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | LEU | 0 | 0.001 | -0.012 | 17.892 | -0.995 | -0.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | ALA | 0 | 0.019 | 0.014 | 19.480 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | LEU | 0 | -0.024 | -0.002 | 15.827 | -0.375 | -0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | LEU | 0 | -0.091 | -0.044 | 13.333 | -1.305 | -1.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | GLU | -1 | -0.739 | -0.836 | 15.750 | -15.685 | -15.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | GLY | 0 | 0.063 | 0.044 | 18.220 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | ARG | 1 | 0.756 | 0.884 | 9.235 | 25.223 | 25.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | LEU | 0 | 0.045 | 0.032 | 14.008 | 0.395 | 0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | ASP | -1 | -0.796 | -0.897 | 10.291 | -27.807 | -27.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | ASN | 0 | -0.088 | -0.048 | 13.945 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | VAL | 0 | 0.082 | 0.042 | 16.497 | 0.689 | 0.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | VAL | 0 | 0.009 | -0.003 | 17.149 | 0.613 | 0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | TYR | 0 | -0.046 | -0.030 | 17.664 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | ARG | 1 | 0.849 | 0.925 | 19.423 | 14.264 | 14.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | MET | 0 | 0.008 | 0.019 | 21.941 | 0.463 | 0.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | GLY | 0 | 0.038 | 0.028 | 22.761 | 0.518 | 0.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | PHE | 0 | -0.006 | -0.002 | 21.064 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | GLY | 0 | -0.034 | -0.026 | 18.888 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | ALA | 0 | 0.039 | 0.021 | 19.860 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | THR | 0 | -0.021 | -0.036 | 16.783 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ARG | 1 | 0.997 | 0.989 | 13.382 | 17.710 | 17.710 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | ALA | 0 | -0.117 | -0.052 | 12.697 | -1.866 | -1.866 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | GLU | -1 | -0.775 | -0.870 | 13.546 | -19.073 | -19.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | ALA | 0 | 0.056 | 0.048 | 15.320 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | ARG | 1 | 0.811 | 0.909 | 5.418 | 36.566 | 36.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | GLN | 0 | -0.021 | 0.013 | 11.614 | 0.197 | 0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | LEU | 0 | -0.003 | 0.012 | 13.611 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | VAL | 0 | 0.042 | 0.026 | 12.291 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | SER | 0 | -0.074 | -0.064 | 9.829 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | HIS | 0 | -0.025 | -0.031 | 11.776 | 1.172 | 1.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | LYS | 1 | 0.911 | 0.954 | 14.759 | 20.530 | 20.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | ALA | 0 | -0.020 | -0.008 | 16.892 | 1.108 | 1.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | ILE | 0 | 0.022 | 0.016 | 17.481 | 0.751 | 0.751 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | MET | 0 | -0.031 | -0.019 | 19.299 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | VAL | 0 | 0.036 | 0.013 | 19.786 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | ASN | 0 | -0.001 | -0.015 | 22.302 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | GLY | 0 | 0.041 | 0.025 | 25.555 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | ARG | 1 | 0.954 | 0.983 | 21.931 | 12.437 | 12.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | VAL | 0 | -0.031 | -0.012 | 18.384 | -0.418 | -0.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | VAL | 0 | 0.019 | 0.017 | 16.022 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | ASN | 0 | -0.006 | -0.003 | 11.130 | 1.214 | 1.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | ILE | 0 | -0.012 | -0.006 | 9.817 | -2.600 | -2.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | ALA | 0 | -0.001 | -0.012 | 8.168 | 0.932 | 0.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | SER | 0 | -0.040 | -0.031 | 9.023 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | TYR | 0 | 0.015 | 0.015 | 10.827 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | GLN | 0 | -0.028 | -0.030 | 14.215 | 0.545 | 0.545 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | VAL | 0 | -0.037 | -0.015 | 16.972 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | SER | 0 | 0.007 | 0.010 | 20.119 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | PRO | 0 | -0.045 | -0.038 | 23.416 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | ASN | 0 | -0.008 | 0.000 | 26.591 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | ASP | -1 | -0.834 | -0.878 | 23.005 | -12.642 | -12.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | VAL | 0 | -0.008 | 0.003 | 25.868 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | VAL | 0 | -0.046 | -0.032 | 20.801 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | SER | 0 | 0.026 | 0.009 | 23.285 | 0.454 | 0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | ILE | 0 | -0.006 | 0.007 | 21.680 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | ARG | 1 | 0.944 | 0.970 | 21.421 | 14.120 | 14.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | GLU | -1 | -0.861 | -0.937 | 24.637 | -10.158 | -10.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | LYS | 1 | 0.965 | 0.970 | 23.807 | 12.934 | 12.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | ALA | 0 | -0.002 | 0.004 | 22.355 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | LYS | 1 | 0.884 | 0.950 | 24.336 | 11.055 | 11.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | LYS | 1 | 0.904 | 0.960 | 27.513 | 10.643 | 10.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | GLN | 0 | 0.007 | 0.018 | 20.813 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | SER | 0 | 0.041 | -0.004 | 25.703 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | ARG | 1 | 0.837 | 0.910 | 16.687 | 17.526 | 17.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | VAL | 0 | 0.005 | 0.014 | 22.753 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | LYS | 1 | 0.998 | 0.991 | 23.966 | 10.639 | 10.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | ALA | 0 | 0.047 | 0.030 | 25.623 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | ALA | 0 | -0.070 | -0.024 | 23.162 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | LEU | 0 | 0.013 | 0.003 | 25.178 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | GLU | -1 | -0.840 | -0.924 | 28.096 | -10.585 | -10.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | LEU | 0 | -0.052 | -0.047 | 24.367 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | ALA | 0 | -0.067 | -0.021 | 26.352 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | GLU | -1 | -0.899 | -0.937 | 27.589 | -9.505 | -9.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | GLN | 0 | -0.073 | -0.026 | 28.109 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | ARG | 1 | 0.750 | 0.887 | 22.743 | 13.286 | 13.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | GLU | -1 | -0.904 | -0.950 | 28.799 | -10.461 | -10.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | LYS | 1 | 0.942 | 0.981 | 27.946 | 9.972 | 9.972 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | PRO | 0 | -0.013 | -0.013 | 25.465 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | THR | 0 | 0.023 | -0.006 | 28.126 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | TRP | 0 | -0.058 | -0.033 | 22.820 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | LEU | 0 | -0.043 | -0.020 | 23.391 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | GLU | -1 | -0.789 | -0.883 | 27.776 | -9.832 | -9.832 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | VAL | 0 | -0.022 | -0.033 | 27.045 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | ASP | -1 | -0.793 | -0.892 | 29.774 | -9.073 | -9.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | ALA | 0 | 0.013 | -0.015 | 29.961 | -0.300 | -0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | GLY | 0 | 0.010 | 0.018 | 31.023 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | LYS | 1 | 0.905 | 0.964 | 30.587 | 9.357 | 9.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | MET | 0 | -0.072 | -0.043 | 26.475 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 179 | GLU | -1 | -0.885 | -0.967 | 26.620 | -11.054 | -11.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 180 | GLY | 0 | 0.062 | 0.023 | 26.484 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 181 | THR | 0 | -0.010 | 0.004 | 26.148 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 182 | PHE | 0 | -0.020 | -0.023 | 21.749 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 183 | LYS | 1 | 0.914 | 0.963 | 25.944 | 9.591 | 9.591 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 184 | ARG | 1 | 0.828 | 0.877 | 27.271 | 10.345 | 10.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 185 | LYS | 1 | 0.987 | 0.991 | 23.351 | 12.165 | 12.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 186 | PRO | 0 | 0.012 | 0.016 | 23.091 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 187 | GLU | -1 | -0.775 | -0.869 | 25.669 | -10.577 | -10.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 188 | ARG | 1 | 0.770 | 0.854 | 24.960 | 11.907 | 11.907 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 189 | SER | 0 | -0.004 | -0.011 | 26.933 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 190 | ASP | -1 | -0.796 | -0.877 | 27.982 | -10.149 | -10.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 191 | LEU | 0 | -0.118 | -0.050 | 22.367 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 192 | SER | 0 | 0.024 | 0.008 | 24.632 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 193 | ALA | 0 | 0.041 | 0.015 | 26.128 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 194 | ASP | -1 | -0.903 | -0.943 | 24.418 | -12.669 | -12.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 195 | ILE | 0 | -0.121 | -0.057 | 19.919 | -0.515 | -0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 196 | ASN | 0 | 0.028 | 0.013 | 23.660 | 0.708 | 0.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 197 | GLU | -1 | -0.822 | -0.895 | 22.301 | -12.257 | -12.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 198 | HIS | 0 | 0.047 | 0.012 | 23.229 | -0.246 | -0.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 199 | LEU | 0 | -0.011 | -0.003 | 23.528 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 200 | ILE | 0 | -0.061 | -0.024 | 18.311 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 201 | VAL | 0 | 0.000 | -0.005 | 20.754 | -0.489 | -0.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 202 | GLU | -1 | -0.780 | -0.872 | 22.838 | -11.372 | -11.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 203 | LEU | 0 | -0.077 | -0.039 | 18.168 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 204 | TYR | 0 | -0.126 | -0.110 | 13.744 | -0.901 | -0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 205 | SER | 0 | -0.071 | -0.032 | 20.242 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 206 | LYS | 0 | -0.022 | 0.013 | 23.117 | 0.955 | 0.955 | 0.000 | 0.000 | 0.000 | 0.000 |