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: 1VYYZ
Calculation Name: 7OTC-g-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: g
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 | 156 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1419728.300484 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1358538.72746 |
| FMO2-HF: Total energy | -61189.573024 |
| FMO2-MP2: Total energy | -61369.318031 |
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:PRO)
Summations of interaction energy for
fragment #1(A:2:PRO)
| 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. |
| 211.924 | 219.031 | 3.515 | -4.957 | -5.664 | -0.049 |
Interaction energy analysis for fragmet #1(A:2:PRO)
| 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 | ARG | 1 | 1.011 | 1.024 | 3.323 | 34.819 | 37.726 | -0.010 | -1.370 | -1.527 | -0.005 |
| 4 | A | 5 | ARG | 1 | 1.016 | 1.007 | 2.839 | 58.489 | 59.951 | 0.053 | -0.400 | -1.114 | -0.002 |
| 5 | A | 6 | VAL | 0 | 0.029 | 0.013 | 2.238 | -37.896 | -35.491 | 3.472 | -3.134 | -2.744 | -0.042 |
| 6 | A | 7 | ILE | 0 | 0.012 | -0.001 | 3.630 | 3.442 | 3.775 | 0.000 | -0.053 | -0.279 | 0.000 |
| 7 | A | 8 | GLY | 0 | 0.052 | 0.029 | 5.877 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | GLN | 0 | -0.029 | -0.022 | 8.636 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | ARG | 1 | 0.980 | 0.987 | 9.332 | 26.277 | 26.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | LYS | 1 | 0.947 | 0.976 | 12.190 | 22.278 | 22.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | ILE | 0 | -0.035 | -0.026 | 15.627 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | LEU | 0 | 0.035 | 0.026 | 18.510 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | PRO | 0 | 0.023 | 0.009 | 22.084 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | ASP | -1 | -0.809 | -0.929 | 24.351 | -10.439 | -10.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | PRO | 0 | -0.033 | -0.016 | 27.119 | 0.196 | 0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | LYS | 1 | 0.812 | 0.926 | 29.941 | 10.590 | 10.590 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | PHE | 0 | 0.034 | 0.009 | 31.088 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | GLY | 0 | 0.008 | 0.026 | 29.268 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | SER | 0 | 0.041 | 0.020 | 26.721 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | GLU | -1 | -0.885 | -0.962 | 21.084 | -13.249 | -13.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | LEU | 0 | -0.050 | -0.012 | 22.083 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | LEU | 0 | 0.099 | 0.048 | 23.668 | -0.316 | -0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | ALA | 0 | 0.046 | 0.033 | 22.539 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | LYS | 1 | 0.852 | 0.917 | 15.412 | 18.127 | 18.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | PHE | 0 | 0.041 | 0.003 | 20.631 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | VAL | 0 | 0.027 | 0.024 | 23.304 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | ASN | 0 | -0.039 | -0.035 | 19.232 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | ILE | 0 | -0.091 | -0.042 | 17.775 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | LEU | 0 | 0.020 | 0.015 | 20.657 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | MET | 0 | -0.077 | -0.018 | 19.949 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | VAL | 0 | 0.000 | -0.001 | 22.202 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | ASP | -1 | -0.869 | -0.944 | 23.442 | -11.414 | -11.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | GLY | 0 | 0.025 | 0.018 | 22.686 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | LYS | 1 | 0.846 | 0.924 | 23.594 | 11.266 | 11.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | LYS | 1 | 0.989 | 0.987 | 22.544 | 13.097 | 13.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | SER | 0 | 0.028 | 0.008 | 26.184 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | THR | 0 | 0.036 | 0.029 | 29.775 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | ALA | 0 | 0.026 | 0.030 | 26.946 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | GLU | -1 | -0.863 | -0.955 | 26.948 | -11.144 | -11.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | SER | 0 | -0.031 | -0.017 | 30.034 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | ILE | 0 | -0.012 | -0.013 | 31.489 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | VAL | 0 | -0.013 | -0.011 | 28.448 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | TYR | 0 | 0.024 | 0.016 | 31.339 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | SER | 0 | 0.023 | 0.004 | 34.193 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | ALA | 0 | -0.043 | -0.029 | 33.138 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | LEU | 0 | 0.022 | 0.028 | 32.148 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | GLU | -1 | -0.878 | -0.938 | 35.510 | -7.806 | -7.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | THR | 0 | -0.042 | -0.043 | 38.473 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | LEU | 0 | -0.001 | -0.003 | 36.462 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | ALA | 0 | 0.021 | 0.041 | 39.071 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | GLN | 0 | -0.064 | -0.038 | 40.572 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | ARG | 1 | 0.902 | 0.960 | 39.236 | 7.971 | 7.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | SER | 0 | -0.003 | -0.008 | 40.331 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | GLY | 0 | 0.062 | 0.031 | 41.770 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | LYS | 1 | 0.842 | 0.905 | 41.252 | 7.020 | 7.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | SER | 0 | -0.011 | 0.000 | 37.785 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | GLU | -1 | -0.868 | -0.950 | 33.795 | -9.548 | -9.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | LEU | 0 | 0.005 | -0.001 | 33.116 | -0.199 | -0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | GLU | -1 | -0.956 | -0.980 | 33.125 | -8.674 | -8.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | ALA | 0 | 0.062 | 0.049 | 34.741 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | PHE | 0 | -0.027 | -0.031 | 26.731 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | GLU | -1 | -0.940 | -0.967 | 29.385 | -10.991 | -10.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | VAL | 0 | 0.088 | 0.031 | 30.649 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | ALA | 0 | -0.025 | -0.003 | 32.268 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | LEU | 0 | -0.060 | -0.033 | 24.553 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | GLU | -1 | -0.997 | -1.011 | 27.546 | -10.311 | -10.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | ASN | 0 | 0.002 | 0.012 | 28.760 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | VAL | 0 | 0.009 | 0.002 | 26.568 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | ARG | 1 | 0.874 | 0.943 | 23.586 | 11.205 | 11.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | PRO | 0 | -0.023 | -0.002 | 20.933 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | THR | 0 | 0.008 | -0.011 | 22.116 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | VAL | 0 | 0.029 | 0.029 | 21.344 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | GLU | -1 | -0.895 | -0.982 | 16.650 | -17.329 | -17.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | VAL | 0 | -0.014 | -0.007 | 19.143 | 0.644 | 0.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | LYS | 1 | 0.870 | 0.974 | 13.539 | 17.733 | 17.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | SER | 0 | -0.012 | -0.033 | 17.232 | 0.253 | 0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | ARG | 1 | 0.866 | 0.941 | 14.569 | 17.677 | 17.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ARG | 1 | 0.996 | 1.027 | 17.294 | 15.968 | 15.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | VAL | 0 | -0.053 | -0.036 | 17.886 | -0.809 | -0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | GLY | 0 | 0.012 | -0.008 | 20.186 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | GLY | 0 | 0.010 | 0.013 | 22.562 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | SER | 0 | 0.035 | 0.019 | 24.074 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | THR | 0 | -0.025 | -0.021 | 21.285 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | TYR | 0 | 0.031 | 0.006 | 21.224 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | GLN | 0 | 0.053 | 0.048 | 20.755 | -1.118 | -1.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | VAL | 0 | 0.029 | 0.018 | 19.115 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | PRO | 0 | -0.024 | 0.006 | 19.583 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | VAL | 0 | 0.002 | 0.003 | 15.952 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | GLU | -1 | -0.861 | -0.928 | 18.952 | -13.207 | -13.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | VAL | 0 | -0.089 | -0.046 | 15.911 | -1.437 | -1.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | ARG | 1 | 1.002 | 0.995 | 9.306 | 26.402 | 26.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | PRO | 0 | 0.089 | 0.017 | 17.049 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | VAL | 0 | -0.011 | -0.002 | 13.833 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | ARG | 1 | 0.906 | 0.948 | 12.341 | 20.914 | 20.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | ARG | 1 | 0.884 | 0.943 | 15.835 | 13.453 | 13.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | ASN | 0 | 0.109 | 0.042 | 19.583 | 0.504 | 0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | ALA | 0 | -0.035 | -0.019 | 16.314 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | LEU | 0 | -0.060 | -0.022 | 17.844 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | ALA | 0 | 0.051 | 0.029 | 19.222 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | MET | 0 | 0.028 | 0.033 | 19.499 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | ARG | 1 | 0.931 | 0.965 | 15.561 | 17.103 | 17.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | TRP | 0 | 0.029 | -0.006 | 21.613 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | ILE | 0 | 0.067 | 0.041 | 24.230 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | VAL | 0 | -0.010 | 0.007 | 23.659 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | GLU | -1 | -0.946 | -0.989 | 24.652 | -10.872 | -10.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ALA | 0 | 0.019 | 0.012 | 26.559 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | ALA | 0 | 0.069 | 0.041 | 29.496 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | ARG | 1 | 0.855 | 0.915 | 27.773 | 10.505 | 10.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | LYS | 1 | 0.889 | 0.943 | 29.809 | 10.072 | 10.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ARG | 1 | 0.799 | 0.897 | 32.438 | 8.758 | 8.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | GLY | 0 | -0.004 | 0.002 | 35.201 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | ASP | -1 | -0.811 | -0.905 | 37.178 | -7.563 | -7.563 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | LYS | 1 | 0.977 | 1.003 | 39.009 | 6.906 | 6.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | SER | 0 | 0.005 | -0.010 | 38.394 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | MET | 0 | -0.023 | -0.015 | 30.797 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | ALA | 0 | 0.079 | 0.030 | 33.890 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | LEU | 0 | -0.002 | 0.020 | 35.497 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | ARG | 1 | 0.880 | 0.935 | 33.626 | 8.748 | 8.748 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | LEU | 0 | -0.025 | -0.018 | 29.362 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ALA | 0 | 0.053 | 0.025 | 33.315 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | ASN | 0 | -0.046 | -0.017 | 36.277 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | GLU | -1 | -0.820 | -0.913 | 31.991 | -9.384 | -9.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | LEU | 0 | -0.020 | -0.003 | 31.121 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | SER | 0 | -0.033 | -0.008 | 33.822 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | ASP | -1 | -0.749 | -0.877 | 35.423 | -8.762 | -8.762 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | ALA | 0 | -0.018 | -0.014 | 32.285 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | ALA | 0 | 0.028 | 0.030 | 34.289 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | GLU | -1 | -0.919 | -0.958 | 36.439 | -7.752 | -7.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | ASN | 0 | -0.031 | -0.023 | 35.162 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | LYS | 1 | 0.958 | 0.985 | 36.627 | 7.851 | 7.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | GLY | 0 | 0.030 | 0.016 | 35.218 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | THR | 0 | -0.030 | -0.026 | 32.135 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | ALA | 0 | -0.005 | 0.000 | 29.710 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | VAL | 0 | 0.080 | 0.047 | 29.860 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | LYS | 1 | 0.917 | 0.970 | 31.425 | 9.578 | 9.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | LYS | 1 | 0.839 | 0.924 | 26.879 | 10.606 | 10.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | ARG | 1 | 0.834 | 0.941 | 26.503 | 11.071 | 11.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | GLU | -1 | -0.868 | -0.940 | 28.867 | -9.056 | -9.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | ASP | -1 | -0.882 | -0.926 | 29.242 | -9.764 | -9.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | VAL | 0 | -0.051 | -0.042 | 24.346 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | HIS | 0 | 0.066 | 0.036 | 26.896 | -0.503 | -0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | ARG | 1 | 0.923 | 0.945 | 28.996 | 9.236 | 9.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | MET | 0 | -0.020 | 0.001 | 23.766 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | ALA | 0 | 0.002 | -0.004 | 25.516 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | GLU | -1 | -0.866 | -0.922 | 26.819 | -10.207 | -10.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | ALA | 0 | 0.014 | 0.016 | 29.836 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | ASN | 0 | -0.019 | -0.023 | 24.569 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | LYS | 1 | 0.860 | 0.914 | 26.339 | 10.381 | 10.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | ALA | 0 | -0.004 | 0.010 | 28.519 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | PHE | 0 | -0.041 | -0.037 | 24.663 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | ALA | 0 | -0.018 | -0.008 | 23.841 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | HIS | 0 | 0.038 | 0.032 | 24.640 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | TYR | 0 | -0.040 | -0.006 | 24.235 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | ARG | 1 | 0.952 | 0.955 | 22.136 | 11.630 | 11.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | TRP | 0 | -0.098 | -0.067 | 14.515 | -0.988 | -0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | LEU | -1 | -0.838 | -0.892 | 19.171 | -16.153 | -16.153 | 0.000 | 0.000 | 0.000 | 0.000 |