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: LRVL9
Calculation Name: 6V3A-J-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):
Structure Source: PDB
PDB ID: 6V3A
Chain ID: J
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 |
| 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 | 122 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -999596.473713 |
|---|---|
| FMO2-HF: Nuclear repulsion | 952152.025753 |
| FMO2-HF: Total energy | -47444.447959 |
| FMO2-MP2: Total energy | -47581.838212 |
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:1:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
| 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. |
| 83.007 | 95.325 | 10.255 | -7.482 | -15.093 | -0.07 |
Interaction energy analysis for fragmet #1(A:1:MET)
| 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 | 3 | GLN | 0 | 0.067 | 0.027 | 3.839 | -1.728 | -0.273 | -0.015 | -0.486 | -0.955 | 0.002 |
| 32 | A | 32 | TYR | 0 | -0.026 | -0.020 | 2.418 | -8.902 | -5.789 | 4.634 | -2.036 | -5.712 | -0.020 |
| 33 | A | 33 | ALA | 0 | -0.004 | 0.014 | 3.786 | 6.141 | 6.467 | 0.001 | -0.080 | -0.248 | 0.000 |
| 34 | A | 34 | SER | 0 | -0.005 | -0.021 | 2.714 | -33.985 | -30.467 | 1.074 | -2.483 | -2.109 | -0.028 |
| 35 | A | 35 | VAL | 0 | 0.006 | -0.010 | 3.894 | 4.309 | 4.366 | -0.001 | -0.006 | -0.050 | 0.000 |
| 65 | A | 65 | THR | 0 | -0.013 | -0.024 | 2.942 | -8.155 | -7.722 | 0.037 | -0.147 | -0.322 | -0.001 |
| 67 | A | 67 | PHE | 0 | -0.063 | -0.029 | 2.494 | -5.851 | -2.649 | 4.527 | -2.228 | -5.501 | -0.023 |
| 68 | A | 68 | GLY | 0 | 0.037 | 0.020 | 4.506 | 6.513 | 6.647 | -0.001 | -0.014 | -0.119 | 0.000 |
| 69 | A | 69 | ILE | 0 | -0.030 | -0.016 | 5.014 | -7.283 | -7.203 | -0.001 | -0.002 | -0.077 | 0.000 |
| 4 | A | 4 | THR | 0 | 0.022 | -0.001 | 6.175 | 1.537 | 1.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | GLU | -1 | -0.857 | -0.917 | 9.200 | -21.974 | -21.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | THR | 0 | -0.049 | -0.024 | 6.583 | -1.234 | -1.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | MET | 0 | -0.025 | -0.012 | 9.451 | 1.367 | 1.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | LEU | 0 | -0.034 | -0.019 | 7.464 | -3.099 | -3.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ASP | -1 | -0.865 | -0.934 | 11.349 | -20.104 | -20.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | VAL | 0 | -0.057 | -0.035 | 13.148 | -1.158 | -1.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ALA | 0 | 0.024 | 0.015 | 13.932 | 0.877 | 0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ASP | -1 | -0.753 | -0.859 | 15.966 | -16.116 | -16.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ASN | 0 | 0.036 | 0.009 | 19.199 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | SER | 0 | -0.052 | -0.049 | 19.748 | 0.826 | 0.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLY | 0 | -0.003 | -0.010 | 22.145 | 0.641 | 0.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | ALA | 0 | 0.012 | 0.011 | 19.273 | 0.300 | 0.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ARG | 1 | 0.932 | 0.967 | 19.208 | 13.872 | 13.872 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ARG | 1 | 0.993 | 1.015 | 14.620 | 18.638 | 18.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | VAL | 0 | 0.004 | -0.001 | 13.029 | 1.172 | 1.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | GLN | 0 | -0.009 | -0.017 | 13.109 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | CYS | 0 | -0.049 | -0.007 | 8.040 | 2.021 | 2.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ILE | 0 | 0.030 | 0.004 | 11.493 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | LYS | 1 | 0.914 | 0.945 | 12.020 | 21.456 | 21.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | VAL | 0 | 0.050 | 0.043 | 6.503 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | LEU | 0 | -0.018 | -0.005 | 9.595 | 2.378 | 2.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLY | 0 | 0.045 | 0.007 | 11.192 | -1.594 | -1.594 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | GLY | 0 | 0.024 | 0.011 | 13.387 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | SER | 0 | 0.007 | 0.009 | 13.567 | -0.803 | -0.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | HIS | 0 | 0.019 | -0.001 | 12.326 | -1.451 | -1.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | ARG | 1 | 0.815 | 0.923 | 7.396 | 31.020 | 31.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ARG | 1 | 0.974 | 0.984 | 5.627 | 27.183 | 27.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | GLY | 0 | 0.038 | 0.021 | 6.419 | 1.104 | 1.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ASP | -1 | -0.801 | -0.879 | 6.845 | -35.821 | -35.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ILE | 0 | -0.028 | -0.019 | 9.007 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ILE | 0 | -0.025 | -0.021 | 7.947 | -0.914 | -0.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | LYS | 1 | 0.882 | 0.934 | 11.223 | 19.098 | 19.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | VAL | 0 | 0.027 | 0.000 | 12.393 | -1.458 | -1.458 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | THR | 0 | -0.015 | 0.001 | 14.902 | 1.541 | 1.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | VAL | 0 | 0.026 | 0.011 | 17.322 | -1.052 | -1.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | LYS | 1 | 0.900 | 0.955 | 17.501 | 18.238 | 18.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLU | -1 | -0.912 | -0.968 | 20.327 | -14.253 | -14.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ALA | 0 | 0.027 | 0.003 | 21.202 | -0.706 | -0.706 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ILE | 0 | -0.018 | 0.004 | 23.819 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | PRO | 0 | 0.015 | 0.003 | 26.788 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | ARG | 1 | 0.954 | 0.964 | 30.334 | 9.605 | 9.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ALA | 0 | 0.004 | 0.030 | 26.041 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | ARG | 1 | 0.920 | 0.946 | 25.636 | 12.033 | 12.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | VAL | 0 | -0.020 | 0.008 | 21.846 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | LYS | 1 | 0.904 | 0.935 | 25.060 | 11.551 | 11.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | LYS | 1 | 0.964 | 0.971 | 23.412 | 12.348 | 12.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | GLY | 0 | -0.004 | 0.001 | 22.963 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ASP | -1 | -0.814 | -0.881 | 23.216 | -12.400 | -12.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | VAL | 0 | -0.025 | -0.028 | 18.819 | -0.899 | -0.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | MET | 0 | -0.014 | 0.001 | 18.220 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ASN | 0 | -0.026 | -0.010 | 15.965 | -1.300 | -1.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ALA | 0 | 0.021 | 0.009 | 12.635 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | VAL | 0 | 0.020 | 0.027 | 11.000 | -0.901 | -0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | VAL | 0 | -0.003 | 0.008 | 5.043 | 1.115 | 1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | VAL | 0 | -0.008 | -0.018 | 8.429 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ARG | 1 | 0.785 | 0.887 | 8.578 | 23.800 | 23.800 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | LYS | 1 | 0.952 | 0.981 | 5.611 | 30.587 | 30.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | ARG | 1 | 0.861 | 0.911 | 7.650 | 26.583 | 26.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | ARG | 1 | 0.876 | 0.942 | 10.608 | 20.960 | 20.960 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | PRO | 0 | 0.029 | -0.005 | 14.215 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ASP | -1 | -0.786 | -0.858 | 17.064 | -16.870 | -16.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | GLY | 0 | 0.018 | 0.024 | 15.633 | 0.532 | 0.532 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | SER | 0 | -0.021 | -0.026 | 15.011 | -0.933 | -0.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | VAL | 0 | -0.070 | -0.054 | 9.431 | -1.705 | -1.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ILE | 0 | 0.009 | 0.020 | 10.529 | 1.569 | 1.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | ARG | 1 | 0.935 | 0.967 | 7.977 | 23.422 | 23.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | PHE | 0 | 0.033 | 0.012 | 8.764 | 2.526 | 2.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ASP | -1 | -0.799 | -0.895 | 9.595 | -23.358 | -23.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ASP | -1 | -0.862 | -0.921 | 10.567 | -25.165 | -25.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ASN | 0 | -0.004 | -0.009 | 5.620 | -7.246 | -7.246 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ALA | 0 | 0.023 | 0.023 | 8.193 | 2.862 | 2.862 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ALA | 0 | -0.006 | -0.008 | 9.322 | -2.647 | -2.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | VAL | 0 | 0.004 | 0.019 | 11.566 | 1.904 | 1.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | ILE | 0 | -0.005 | -0.009 | 14.575 | -0.778 | -0.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | LEU | 0 | -0.032 | -0.011 | 14.977 | 0.760 | 0.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ASN | 0 | 0.063 | 0.026 | 18.450 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | ASN | 0 | 0.020 | -0.007 | 20.440 | -1.139 | -1.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ASN | 0 | -0.018 | -0.010 | 22.067 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | LYS | 1 | 0.918 | 0.971 | 17.357 | 15.967 | 15.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ALA | 0 | 0.092 | 0.055 | 18.836 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | PRO | 0 | 0.022 | -0.007 | 18.072 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ILE | 0 | -0.027 | -0.014 | 20.148 | 0.799 | 0.799 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | ALA | 0 | -0.029 | 0.013 | 20.703 | 0.550 | 0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | THR | 0 | -0.002 | -0.014 | 22.622 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ARG | 1 | 0.953 | 0.977 | 23.612 | 12.136 | 12.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | ILE | 0 | 0.034 | 0.014 | 17.375 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | PHE | 0 | -0.041 | -0.019 | 18.460 | 0.916 | 0.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | GLY | 0 | 0.038 | 0.023 | 16.971 | -1.135 | -1.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | PRO | 0 | 0.031 | 0.029 | 15.071 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | VAL | 0 | -0.004 | -0.007 | 13.311 | -1.525 | -1.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | THR | 0 | 0.041 | 0.017 | 10.467 | 1.241 | 1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ARG | 1 | 0.848 | 0.897 | 13.347 | 16.525 | 16.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | GLU | -1 | -0.915 | -0.942 | 9.692 | -25.697 | -25.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | LEU | 0 | -0.013 | -0.020 | 11.871 | 0.633 | 0.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | ARG | 1 | 0.884 | 0.951 | 14.956 | 15.651 | 15.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | THR | 0 | 0.041 | 0.034 | 16.030 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | GLU | -1 | -0.870 | -0.947 | 18.560 | -15.008 | -15.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLN | 0 | -0.023 | -0.013 | 17.109 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | PHE | 0 | -0.019 | -0.031 | 13.695 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | MET | 0 | 0.045 | 0.047 | 18.011 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | LYS | 1 | 0.912 | 0.943 | 20.707 | 13.328 | 13.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ILE | 0 | -0.021 | -0.021 | 15.305 | 0.277 | 0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ILE | 0 | -0.048 | -0.024 | 16.632 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | SER | 0 | -0.027 | -0.008 | 19.699 | 0.435 | 0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | LEU | 0 | -0.019 | -0.008 | 21.548 | 0.462 | 0.462 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | ALA | 0 | -0.039 | -0.006 | 18.283 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | PRO | 0 | -0.028 | -0.002 | 19.803 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | GLU | -1 | -0.883 | -0.949 | 19.517 | -15.107 | -15.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | VAL | 0 | -0.021 | -0.021 | 17.360 | -0.999 | -0.999 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | LEU | -1 | -0.774 | -0.871 | 15.322 | -18.695 | -18.695 | 0.000 | 0.000 | 0.000 | 0.000 |