FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-10-06
All entries: 70436
Number of unique PDB entries: 28101
FMODB ID: N6L9Q
Calculation Name: 6V3A-g-Other547
Preferred Name:
Target Type:
Ligand Name: 7n-methyl-8-hydroguanosine-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 | 4-thiouridine-5'-monophosphate | 5,6-dihydrouridine-5'-monophosphate | o2'-methyluridine 5'-monophosphate
Ligand 3-letter code: 7MG | 2MG | MA6 | 2MA | 4OC | 6MZ | PSU | 3TD | 5MC | 5MU | OMG | UR3 | 4SU | H2U | OMU
Ligand of Interest (LOI):
PDB ID: 6V3A
Chain ID: g
UniProt ID: B7I9B0
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 |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 141 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1203718.665248 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1147893.054035 |
| FMO2-HF: Total energy | -55825.611213 |
| FMO2-MP2: Total energy | -55986.991918 |
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. |
| 160.71 | 167.758 | 2.274 | -3.773 | -5.55 | -0.037 |
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 | 1.012 | 1.012 | 3.770 | 30.203 | 32.565 | -0.016 | -1.181 | -1.165 | -0.006 |
| 4 | A | 5 | ARG | 1 | 1.003 | 1.009 | 2.840 | 49.056 | 50.024 | 0.100 | -0.247 | -0.821 | 0.000 |
| 5 | A | 6 | VAL | 0 | 0.040 | 0.020 | 2.573 | -21.502 | -18.463 | 1.331 | -2.004 | -2.366 | -0.026 |
| 6 | A | 7 | VAL | 0 | -0.032 | -0.026 | 2.375 | 0.421 | 1.090 | 0.860 | -0.335 | -1.196 | -0.005 |
| 7 | A | 8 | ALA | 0 | 0.047 | 0.031 | 4.763 | 0.213 | 0.223 | -0.001 | -0.006 | -0.002 | 0.000 |
| 8 | A | 9 | ALA | 0 | -0.021 | -0.018 | 8.162 | -1.221 | -1.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 10 | ARG | 1 | 0.940 | 0.968 | 10.169 | 24.217 | 24.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 11 | GLU | -1 | -0.884 | -0.934 | 12.348 | -15.110 | -15.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 12 | ILE | 0 | -0.070 | -0.044 | 16.030 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 13 | LEU | 0 | 0.074 | 0.032 | 18.687 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 14 | PRO | 0 | 0.000 | 0.002 | 22.152 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 15 | ASP | -1 | -0.777 | -0.892 | 25.017 | -10.434 | -10.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 16 | PRO | 0 | 0.012 | -0.011 | 27.485 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 17 | LYS | 1 | 0.897 | 0.983 | 30.586 | 8.853 | 8.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 18 | PHE | 0 | 0.031 | -0.005 | 30.921 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 19 | SER | 0 | 0.020 | 0.029 | 28.992 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 20 | SER | 0 | 0.029 | 0.011 | 27.248 | -0.443 | -0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 21 | GLN | 0 | -0.005 | -0.015 | 19.520 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 22 | THR | 0 | -0.002 | 0.002 | 22.439 | -0.663 | -0.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 23 | ILE | 0 | 0.055 | 0.036 | 23.827 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 24 | ALA | 0 | 0.018 | 0.016 | 23.022 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 25 | LYS | 1 | 0.882 | 0.940 | 15.163 | 17.598 | 17.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 26 | PHE | 0 | 0.033 | 0.005 | 21.061 | -0.416 | -0.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 27 | MET | 0 | 0.029 | 0.020 | 23.621 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 28 | ASN | 0 | -0.026 | -0.016 | 19.356 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 29 | HIS | 0 | -0.052 | -0.034 | 17.765 | -1.314 | -1.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 30 | VAL | 0 | 0.005 | 0.015 | 21.389 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 31 | MET | 0 | -0.072 | -0.015 | 21.293 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 32 | GLN | 0 | 0.001 | 0.008 | 23.034 | -0.427 | -0.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 33 | ASP | -1 | -0.874 | -0.943 | 23.725 | -11.677 | -11.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 34 | GLY | 0 | 0.009 | 0.002 | 23.324 | 0.222 | 0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 35 | LYS | 1 | 0.924 | 0.969 | 24.234 | 10.476 | 10.476 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 36 | LYS | 1 | 0.907 | 0.936 | 23.578 | 12.588 | 12.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 37 | SER | 0 | 0.060 | 0.035 | 27.250 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 38 | ILE | 0 | 0.015 | 0.010 | 30.020 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 39 | ALA | 0 | 0.017 | 0.021 | 27.014 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 40 | GLU | -1 | -0.871 | -0.964 | 28.286 | -10.628 | -10.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 41 | SER | 0 | -0.056 | -0.033 | 30.447 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 42 | ILE | 0 | -0.023 | -0.016 | 31.102 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 43 | VAL | 0 | 0.006 | -0.004 | 27.934 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 44 | TYR | 0 | -0.036 | -0.046 | 30.583 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 45 | GLY | 0 | 0.028 | 0.021 | 34.239 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 46 | ALA | 0 | -0.044 | -0.023 | 33.300 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 47 | LEU | 0 | -0.025 | -0.022 | 31.281 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 48 | GLU | -1 | -0.937 | -0.955 | 35.474 | -7.365 | -7.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 49 | ARG | 1 | 1.000 | 0.991 | 38.965 | 7.407 | 7.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 50 | VAL | 0 | -0.062 | -0.029 | 35.777 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 51 | GLN | 0 | 0.016 | 0.013 | 38.970 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 52 | GLU | -1 | -0.882 | -0.949 | 40.519 | -6.818 | -6.818 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 53 | LYS | 1 | 0.860 | 0.950 | 42.098 | 7.585 | 7.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 54 | ASN | 0 | -0.054 | -0.039 | 40.021 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 55 | LYS | 1 | 0.930 | 0.973 | 41.883 | 6.595 | 6.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 56 | VAL | 0 | -0.009 | 0.006 | 38.107 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 57 | ASP | -1 | -0.779 | -0.898 | 35.320 | -8.822 | -8.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 58 | PRO | 0 | 0.004 | 0.002 | 34.648 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 59 | VAL | 0 | -0.043 | -0.031 | 30.708 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 60 | GLU | -1 | -0.911 | -0.943 | 31.205 | -8.971 | -8.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 61 | PHE | 0 | 0.019 | 0.014 | 32.950 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 62 | PHE | 0 | -0.014 | -0.013 | 26.100 | -0.226 | -0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 63 | GLU | -1 | -0.803 | -0.895 | 25.916 | -12.383 | -12.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 64 | THR | 0 | -0.002 | -0.025 | 28.852 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 65 | THR | 0 | -0.025 | -0.015 | 31.172 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 66 | LEU | 0 | -0.066 | -0.027 | 23.710 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 67 | GLU | -1 | -0.988 | -1.003 | 26.417 | -11.301 | -11.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 68 | LYS | 1 | 0.978 | 1.005 | 27.396 | 8.847 | 8.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 69 | VAL | 0 | -0.020 | 0.002 | 26.384 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 70 | ARG | 1 | 0.733 | 0.850 | 22.891 | 12.063 | 12.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 71 | PRO | 0 | 0.027 | 0.038 | 21.148 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 72 | MET | 0 | 0.029 | -0.002 | 22.499 | -0.498 | -0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 73 | VAL | 0 | -0.026 | -0.016 | 20.582 | -0.693 | -0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 74 | GLU | -1 | -0.897 | -0.947 | 18.031 | -14.815 | -14.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 75 | VAL | 0 | 0.059 | 0.030 | 19.754 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 76 | LYS | 1 | 0.865 | 0.932 | 12.938 | 20.997 | 20.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 77 | ALA | 0 | 0.010 | -0.001 | 18.091 | 0.871 | 0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 78 | ARG | 1 | 0.908 | 0.947 | 17.287 | 13.139 | 13.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 79 | ARG | 1 | 0.902 | 0.959 | 18.833 | 14.471 | 14.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 80 | VAL | 0 | 0.017 | 0.018 | 20.593 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 81 | GLY | 0 | 0.053 | 0.021 | 22.838 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 82 | GLY | 0 | 0.003 | 0.016 | 24.847 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 83 | ALA | 0 | 0.030 | 0.022 | 26.428 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 84 | THR | 0 | -0.003 | -0.033 | 24.360 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 85 | TYR | 0 | 0.027 | 0.002 | 22.931 | -0.713 | -0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 86 | GLN | 0 | 0.008 | 0.022 | 22.670 | -0.962 | -0.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 87 | VAL | 0 | 0.007 | -0.004 | 20.183 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 88 | PRO | 0 | 0.075 | 0.057 | 21.214 | -0.757 | -0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 89 | MET | 0 | -0.042 | -0.033 | 16.668 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 90 | GLU | -1 | -0.845 | -0.905 | 17.874 | -15.598 | -15.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 91 | VAL | 0 | -0.037 | -0.039 | 14.042 | -1.629 | -1.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 92 | ARG | 1 | 0.998 | 0.995 | 8.410 | 28.373 | 28.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 93 | PRO | 0 | 0.083 | 0.021 | 15.863 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 94 | SER | 0 | 0.008 | 0.005 | 13.739 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 95 | ARG | 1 | 0.914 | 0.971 | 13.126 | 20.134 | 20.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 96 | ARG | 1 | 0.913 | 0.961 | 15.092 | 14.841 | 14.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 97 | THR | 0 | 0.079 | 0.039 | 18.431 | 0.806 | 0.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 98 | ALA | 0 | -0.037 | -0.011 | 16.231 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 99 | LEU | 0 | -0.015 | -0.018 | 16.863 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 100 | ALA | 0 | 0.057 | 0.046 | 19.845 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 101 | MET | 0 | -0.017 | 0.013 | 20.975 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 102 | ARG | 1 | 0.829 | 0.915 | 19.180 | 14.401 | 14.401 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 103 | TRP | 0 | 0.091 | 0.026 | 21.620 | 0.353 | 0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 104 | LEU | 0 | 0.053 | 0.037 | 25.343 | 0.404 | 0.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 105 | VAL | 0 | -0.022 | -0.011 | 24.996 | 0.371 | 0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 106 | ASP | -1 | -0.852 | -0.934 | 25.449 | -11.384 | -11.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 107 | ALA | 0 | -0.021 | 0.006 | 27.579 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 108 | ALA | 0 | 0.030 | 0.014 | 30.353 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 109 | ALA | 0 | -0.047 | -0.036 | 29.663 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 110 | LYS | 1 | 0.827 | 0.898 | 29.140 | 10.718 | 10.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 111 | ARG | 1 | 0.821 | 0.921 | 33.504 | 8.606 | 8.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 112 | SER | 0 | -0.006 | -0.005 | 36.641 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 113 | GLU | -1 | -0.852 | -0.941 | 38.727 | -7.382 | -7.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 114 | LYS | 1 | 0.923 | 0.971 | 40.235 | 6.887 | 6.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 115 | THR | 0 | 0.041 | 0.013 | 38.162 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 116 | MET | 0 | 0.028 | 0.018 | 29.875 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 117 | ALA | 0 | 0.047 | 0.021 | 34.481 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 118 | LEU | 0 | 0.016 | 0.006 | 35.710 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 119 | ARG | 1 | 0.862 | 0.945 | 34.346 | 8.674 | 8.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 120 | LEU | 0 | -0.006 | 0.008 | 29.950 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 121 | ALA | 0 | 0.016 | 0.011 | 33.723 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 122 | GLY | 0 | 0.000 | 0.001 | 36.398 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 123 | GLU | -1 | -0.785 | -0.902 | 32.166 | -9.139 | -9.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 124 | LEU | 0 | -0.037 | -0.022 | 30.609 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 125 | LEU | 0 | -0.018 | -0.002 | 34.007 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 126 | ASP | -1 | -0.757 | -0.861 | 37.003 | -7.976 | -7.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 127 | ALA | 0 | -0.056 | -0.034 | 32.472 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 128 | ALA | 0 | -0.058 | -0.017 | 34.493 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 129 | GLU | -1 | -0.956 | -0.983 | 36.002 | -7.501 | -7.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 130 | GLY | 0 | 0.008 | 0.014 | 37.158 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 131 | LYS | 1 | 0.886 | 0.927 | 38.190 | 7.680 | 7.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 132 | GLY | 0 | 0.013 | 0.008 | 35.403 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 133 | ALA | 0 | -0.001 | -0.005 | 33.474 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 134 | ALA | 0 | -0.014 | -0.026 | 29.299 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 135 | ILE | 0 | -0.019 | -0.017 | 29.457 | -0.371 | -0.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 136 | LYS | 1 | 0.847 | 0.927 | 31.458 | 9.034 | 9.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 137 | LYS | 1 | 0.904 | 0.964 | 23.770 | 12.478 | 12.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 138 | ARG | 1 | 0.830 | 0.914 | 26.424 | 10.440 | 10.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 139 | GLU | -1 | -0.806 | -0.875 | 28.099 | -9.275 | -9.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 140 | ASP | -1 | -0.981 | -1.004 | 27.310 | -10.779 | -10.779 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 141 | VAL | 0 | -0.042 | -0.022 | 28.270 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 142 | HIS | -1 | -0.977 | -0.969 | 26.785 | -11.746 | -11.746 | 0.000 | 0.000 | 0.000 | 0.000 |