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: MZ8MZ
Calculation Name: 7OTC-F-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: F
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 | 177 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1797484.308584 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1727414.658486 |
| FMO2-HF: Total energy | -70069.650097 |
| FMO2-MP2: Total energy | -70274.223534 |
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. |
| -16.074 | -6.3 | 3.715 | -6.083 | -7.404 | -0.042 |
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 | LEU | 0 | 0.110 | 0.061 | 3.381 | 7.892 | 10.912 | -0.003 | -1.427 | -1.589 | -0.006 |
| 4 | A | 5 | HIS | 0 | -0.040 | -0.001 | 2.303 | 7.248 | 8.261 | 0.815 | -0.595 | -1.233 | -0.003 |
| 5 | A | 6 | ASP | -1 | -0.846 | -0.919 | 4.297 | -46.842 | -46.789 | -0.001 | -0.030 | -0.021 | 0.000 |
| 93 | A | 94 | GLU | -1 | -0.888 | -0.961 | 2.128 | -52.297 | -51.488 | 2.131 | -1.185 | -1.755 | -0.005 |
| 94 | A | 95 | ARG | 1 | 0.966 | 0.985 | 3.210 | 20.805 | 22.103 | 0.040 | -0.622 | -0.716 | -0.007 |
| 96 | A | 97 | TRP | 0 | 0.059 | 0.005 | 2.426 | 0.096 | 0.952 | 0.680 | -0.683 | -0.853 | -0.005 |
| 97 | A | 98 | GLU | -1 | -0.916 | -0.946 | 3.023 | -72.897 | -70.192 | 0.054 | -1.527 | -1.232 | -0.016 |
| 98 | A | 99 | PHE | 0 | -0.029 | -0.021 | 4.452 | 6.579 | 6.599 | -0.001 | -0.014 | -0.005 | 0.000 |
| 6 | A | 7 | TYR | 0 | 0.034 | 0.020 | 5.909 | 3.641 | 3.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 8 | TYR | 0 | -0.033 | -0.034 | 7.477 | 2.957 | 2.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 9 | LYS | 1 | 0.832 | 0.889 | 5.366 | 39.967 | 39.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | ASP | -1 | -0.837 | -0.902 | 9.890 | -23.587 | -23.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | GLU | 0 | -0.007 | -0.027 | 11.826 | 2.016 | 2.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | VAL | 0 | 0.021 | 0.025 | 12.146 | 1.439 | 1.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | VAL | 0 | -0.042 | -0.027 | 12.035 | 1.401 | 1.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | LYS | 1 | 0.845 | 0.920 | 13.928 | 20.463 | 20.463 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | LYS | 1 | 0.886 | 0.945 | 17.089 | 15.671 | 15.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | LEU | 0 | 0.036 | 0.006 | 16.495 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | MET | 0 | -0.054 | -0.012 | 19.101 | 0.570 | 0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | THR | 0 | -0.081 | -0.051 | 20.939 | 0.681 | 0.681 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | GLU | -1 | -0.813 | -0.887 | 21.611 | -13.414 | -13.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | PHE | 0 | -0.035 | -0.020 | 21.533 | 0.347 | 0.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | ASN | 0 | -0.028 | -0.003 | 25.125 | 0.399 | 0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | TYR | 0 | -0.019 | -0.005 | 20.650 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | ASN | 0 | 0.039 | 0.007 | 24.162 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | SER | 0 | 0.000 | -0.003 | 21.479 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | VAL | 0 | 0.071 | 0.026 | 15.668 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | MET | 0 | -0.039 | -0.024 | 15.994 | -0.935 | -0.935 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | GLN | 0 | -0.010 | 0.007 | 16.971 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | VAL | 0 | -0.015 | 0.008 | 15.286 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | PRO | 0 | -0.010 | 0.011 | 15.678 | -0.900 | -0.900 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | ARG | 1 | 0.967 | 0.983 | 10.742 | 19.477 | 19.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | VAL | 0 | 0.047 | 0.022 | 9.319 | 1.265 | 1.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | GLU | -1 | -0.856 | -0.906 | 10.566 | -20.882 | -20.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | LYS | 1 | 0.779 | 0.850 | 11.268 | 16.621 | 16.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | ILE | 0 | 0.020 | 0.031 | 10.171 | 0.785 | 0.785 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | THR | 0 | -0.054 | -0.039 | 12.849 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | LEU | 0 | 0.034 | 0.034 | 13.591 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | ASN | 0 | -0.076 | -0.056 | 17.532 | 0.551 | 0.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | MET | 0 | 0.060 | 0.039 | 21.358 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | GLY | 0 | 0.013 | 0.012 | 23.872 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | VAL | 0 | 0.039 | 0.006 | 27.387 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | GLY | 0 | 0.004 | 0.024 | 29.319 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | GLU | -1 | -0.881 | -0.969 | 32.727 | -9.471 | -9.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | ALA | 0 | 0.015 | 0.017 | 32.197 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | ILE | 0 | -0.079 | -0.047 | 34.249 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | ALA | 0 | -0.021 | 0.001 | 37.622 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | ASP | -1 | -0.787 | -0.898 | 35.866 | -8.760 | -8.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | LYS | 1 | 0.818 | 0.897 | 34.242 | 8.456 | 8.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | LYS | 1 | 0.954 | 0.986 | 31.543 | 9.605 | 9.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | LEU | 0 | 0.025 | 0.020 | 30.802 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | LEU | 0 | -0.056 | -0.034 | 27.989 | -0.361 | -0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | ASP | -1 | -0.888 | -0.954 | 27.182 | -10.975 | -10.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | ASN | 0 | -0.016 | -0.015 | 26.033 | -0.773 | -0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | ALA | 0 | 0.052 | 0.030 | 24.964 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | ALA | 0 | -0.038 | -0.038 | 22.931 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | ALA | 0 | -0.025 | -0.012 | 21.365 | -0.845 | -0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | ASP | -1 | -0.822 | -0.911 | 20.519 | -13.921 | -13.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | LEU | 0 | -0.060 | -0.046 | 18.553 | -0.993 | -0.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | ALA | 0 | -0.056 | -0.023 | 16.975 | -1.199 | -1.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | ALA | 0 | -0.019 | 0.012 | 16.479 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | ILE | 0 | 0.000 | 0.007 | 14.963 | -1.391 | -1.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | SER | 0 | -0.075 | -0.043 | 12.279 | -2.173 | -2.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | GLY | 0 | 0.071 | 0.051 | 11.801 | 1.163 | 1.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | GLN | 0 | -0.098 | -0.073 | 12.226 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | LYS | 1 | 1.005 | 1.000 | 14.491 | 17.235 | 17.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | PRO | 0 | -0.004 | 0.017 | 18.066 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | LEU | 0 | -0.032 | -0.021 | 19.505 | 0.705 | 0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | ILE | 0 | 0.041 | 0.019 | 22.495 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | THR | 0 | -0.023 | -0.015 | 25.076 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | LYS | 1 | 0.895 | 0.940 | 27.406 | 10.554 | 10.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | ALA | 0 | 0.040 | 0.022 | 31.033 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | ARG | 1 | 0.946 | 0.982 | 32.260 | 9.490 | 9.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | LYS | 1 | 0.932 | 0.954 | 34.356 | 8.486 | 8.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | SER | 0 | 0.032 | 0.015 | 37.660 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | VAL | 0 | -0.026 | -0.009 | 37.813 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | ALA | 0 | 0.040 | 0.019 | 40.810 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | GLY | 0 | 0.026 | 0.004 | 42.910 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | PHE | 0 | 0.028 | 0.008 | 36.952 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | LYS | 1 | 0.928 | 0.979 | 39.776 | 6.975 | 6.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ILE | 0 | 0.060 | 0.049 | 35.901 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | ARG | 1 | 0.949 | 0.954 | 39.075 | 7.767 | 7.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | GLN | 0 | 0.027 | 0.006 | 37.096 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | GLY | 0 | 0.059 | 0.031 | 34.978 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | TYR | 0 | 0.014 | 0.005 | 34.340 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | PRO | 0 | -0.015 | -0.016 | 30.301 | -0.156 | -0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | ILE | 0 | -0.004 | 0.002 | 30.408 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | GLY | 0 | 0.033 | 0.015 | 27.210 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | CYS | 0 | -0.034 | 0.016 | 22.379 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | LYS | 1 | 0.973 | 0.987 | 20.101 | 14.472 | 14.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | VAL | 0 | 0.055 | 0.033 | 14.778 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | THR | 0 | -0.070 | -0.040 | 15.037 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | LEU | 0 | 0.028 | 0.034 | 9.464 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | ARG | 1 | 0.964 | 0.958 | 9.579 | 22.334 | 22.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | GLY | 0 | 0.055 | 0.029 | 6.437 | -1.201 | -1.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | MET | 0 | -0.061 | -0.005 | 5.793 | 1.830 | 1.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | PHE | 0 | 0.001 | -0.005 | 7.578 | 3.158 | 3.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | GLU | -1 | -0.902 | -0.969 | 4.975 | -36.817 | -36.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | ARG | 1 | 0.897 | 0.976 | 7.521 | 35.169 | 35.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | LEU | 0 | -0.036 | -0.012 | 9.921 | 2.989 | 2.989 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | ILE | 0 | -0.021 | -0.023 | 11.701 | 2.068 | 2.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | THR | 0 | -0.019 | -0.026 | 10.571 | 1.830 | 1.830 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | ILE | 0 | 0.000 | -0.001 | 12.444 | 1.622 | 1.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ALA | 0 | -0.004 | 0.007 | 14.432 | 1.357 | 1.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | VAL | 0 | -0.029 | -0.030 | 15.997 | 1.303 | 1.303 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | PRO | 0 | 0.005 | -0.003 | 16.842 | 1.116 | 1.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | ARG | 1 | 0.847 | 0.939 | 18.762 | 16.205 | 16.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ILE | 0 | -0.075 | -0.013 | 20.582 | 0.597 | 0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | ARG | 1 | 0.970 | 0.972 | 22.988 | 11.458 | 11.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | ASP | -1 | -0.940 | -0.980 | 26.769 | -10.899 | -10.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | PHE | 0 | 0.026 | 0.031 | 21.183 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | ARG | 1 | 0.971 | 0.976 | 26.380 | 11.352 | 11.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | GLY | 0 | 0.001 | 0.014 | 23.370 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | LEU | 0 | -0.018 | 0.005 | 19.007 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | SER | 0 | -0.060 | -0.035 | 23.142 | 0.470 | 0.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | ALA | 0 | 0.057 | 0.020 | 23.272 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | LYS | 1 | 0.981 | 0.974 | 24.303 | 11.092 | 11.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | SER | 0 | -0.055 | -0.016 | 23.366 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | PHE | 0 | 0.019 | -0.004 | 20.054 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | ASP | -1 | -0.842 | -0.923 | 23.296 | -12.903 | -12.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | GLY | 0 | 0.033 | 0.025 | 26.097 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | ARG | 1 | 0.841 | 0.930 | 23.123 | 11.778 | 11.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | GLY | 0 | 0.050 | 0.020 | 21.632 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | ASN | 0 | -0.054 | -0.022 | 18.903 | -1.571 | -1.571 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | TYR | 0 | 0.011 | 0.019 | 17.599 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | SER | 0 | 0.006 | 0.009 | 18.971 | -0.685 | -0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | MET | 0 | -0.007 | 0.020 | 19.484 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | GLY | 0 | 0.119 | 0.063 | 21.573 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | VAL | 0 | -0.048 | -0.021 | 20.646 | 0.386 | 0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | ARG | 1 | 0.884 | 0.925 | 23.067 | 12.237 | 12.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | GLU | -1 | -0.844 | -0.920 | 24.348 | -12.321 | -12.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | GLN | 0 | 0.001 | -0.012 | 20.789 | -1.119 | -1.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | ILE | 0 | 0.068 | 0.025 | 20.725 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | ILE | 0 | -0.024 | -0.010 | 18.585 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | PHE | 0 | -0.011 | -0.012 | 14.282 | -0.873 | -0.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | PRO | 0 | -0.009 | -0.007 | 15.287 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | GLU | -1 | -0.820 | -0.898 | 12.506 | -22.796 | -22.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | ILE | 0 | -0.066 | -0.022 | 16.518 | 0.472 | 0.472 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | ASP | -1 | -0.872 | -0.940 | 20.157 | -12.582 | -12.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 143 | TYR | 0 | -0.019 | -0.013 | 23.086 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 144 | ASP | -1 | -0.910 | -0.953 | 25.717 | -10.268 | -10.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 145 | LYS | 1 | 0.825 | 0.910 | 25.965 | 11.001 | 11.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 146 | VAL | 0 | 0.006 | 0.020 | 25.051 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 147 | ASP | -1 | -0.885 | -0.939 | 27.129 | -10.362 | -10.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 148 | ARG | 1 | 0.884 | 0.941 | 29.060 | 10.276 | 10.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 149 | VAL | 0 | 0.022 | 0.027 | 27.041 | -0.398 | -0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 150 | ARG | 1 | 0.896 | 0.936 | 25.320 | 11.692 | 11.692 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 151 | GLY | 0 | 0.035 | 0.031 | 24.158 | -0.543 | -0.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 152 | LEU | 0 | -0.032 | -0.021 | 18.756 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 153 | ASP | -1 | -0.837 | -0.925 | 21.707 | -12.868 | -12.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 154 | ILE | 0 | -0.027 | -0.014 | 15.500 | -0.793 | -0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 155 | THR | 0 | -0.065 | -0.048 | 17.378 | 0.623 | 0.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 156 | ILE | 0 | 0.022 | 0.003 | 13.117 | -1.078 | -1.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 157 | THR | 0 | -0.023 | -0.005 | 15.204 | 0.913 | 0.913 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 158 | THR | 0 | 0.035 | -0.006 | 14.576 | -1.783 | -1.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 159 | THR | 0 | -0.032 | -0.010 | 16.025 | 0.764 | 0.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 160 | ALA | 0 | -0.034 | 0.002 | 18.127 | 0.569 | 0.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 161 | LYS | 1 | 0.861 | 0.922 | 20.154 | 12.153 | 12.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 162 | SER | 0 | -0.052 | -0.066 | 23.505 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 163 | ASP | -1 | -0.827 | -0.911 | 22.935 | -12.302 | -12.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 164 | GLU | -1 | -0.861 | -0.895 | 23.178 | -11.709 | -11.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 165 | GLU | -1 | -0.749 | -0.878 | 20.704 | -13.269 | -13.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 166 | GLY | 0 | 0.006 | 0.001 | 18.690 | -0.911 | -0.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 167 | ARG | 1 | 0.850 | 0.906 | 18.512 | 11.200 | 11.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 168 | ALA | 0 | 0.024 | 0.022 | 19.791 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 169 | LEU | 0 | -0.028 | -0.002 | 12.620 | -0.733 | -0.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 170 | LEU | 0 | -0.022 | -0.022 | 14.389 | -1.158 | -1.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 171 | ALA | 0 | 0.008 | 0.007 | 16.024 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 172 | ALA | 0 | -0.025 | -0.007 | 15.368 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 173 | PHE | 0 | -0.065 | -0.063 | 8.087 | -2.086 | -2.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 174 | ASP | -1 | -0.917 | -0.935 | 13.436 | -18.176 | -18.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 175 | PHE | 0 | -0.009 | 0.007 | 14.712 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 176 | PRO | 0 | 0.040 | 0.023 | 16.826 | 1.003 | 1.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 177 | PHE | 0 | -0.007 | -0.031 | 20.008 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 178 | ARG | 0 | -0.049 | -0.009 | 22.843 | 0.757 | 0.757 | 0.000 | 0.000 | 0.000 | 0.000 |