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: Z97RN
Calculation Name: 7OSM-A-Xray547
Preferred Name:
Target Type:
Ligand Name: wybutosine | guanosine-5'-triphosphate | {3-[4-(2-amino-2-carboxy-ethyl)-1h-imidazol-2-yl]-1-carbamoyl-propyl}-trimethyl-ammonium | magnesium ion | zinc ion
Ligand 3-letter code: YG | GTP | DDE | MG | ZN
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 7OSM
Chain ID: A
Base Structure: X-ray
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 | 127 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -911658.890938 |
|---|---|
| FMO2-HF: Nuclear repulsion | 864780.966697 |
| FMO2-HF: Total energy | -46877.924242 |
| FMO2-MP2: Total energy | -47014.978762 |
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:11:SER)
Summations of interaction energy for
fragment #1(A:11:SER)
| 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. |
| 107.705 | 109.198 | -0.023 | -0.677 | -0.793 | 0 |
Interaction energy analysis for fragmet #1(A:11:SER)
| 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 | 13 | VAL | 0 | 0.071 | 0.050 | 3.854 | 0.983 | 2.476 | -0.023 | -0.677 | -0.793 | 0.000 |
| 4 | A | 14 | PHE | 0 | -0.020 | -0.024 | 6.965 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 15 | GLY | 0 | 0.129 | 0.072 | 10.276 | 0.560 | 0.560 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 16 | VAL | 0 | -0.047 | -0.029 | 13.978 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 17 | ALA | 0 | 0.035 | 0.007 | 17.239 | 0.810 | 0.810 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 18 | ARG | 1 | 0.881 | 0.951 | 19.663 | 14.817 | 14.817 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 19 | ILE | 0 | 0.019 | 0.045 | 22.934 | 0.467 | 0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 20 | TYR | 0 | -0.009 | -0.010 | 24.903 | 0.377 | 0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 21 | ALA | 0 | 0.019 | 0.023 | 28.666 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 22 | SER | 0 | -0.028 | -0.026 | 30.349 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 23 | PHE | 0 | 0.053 | 0.009 | 34.066 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 24 | ASN | 0 | -0.021 | -0.014 | 37.125 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 25 | ASP | -1 | -0.741 | -0.860 | 33.518 | -9.622 | -9.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 26 | THR | 0 | -0.113 | -0.063 | 29.626 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 27 | PHE | 0 | 0.012 | 0.002 | 28.111 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 28 | VAL | 0 | 0.023 | 0.013 | 22.354 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 29 | HIS | 0 | -0.005 | -0.001 | 23.164 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 30 | VAL | 0 | 0.023 | 0.014 | 16.510 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 31 | THR | 0 | -0.054 | -0.038 | 19.196 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 32 | ASP | -1 | -0.718 | -0.865 | 15.540 | -19.070 | -19.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 33 | LEU | 0 | -0.056 | -0.020 | 14.127 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 34 | SER | 0 | -0.051 | -0.015 | 16.743 | 0.973 | 0.973 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 35 | GLY | 0 | -0.051 | -0.034 | 19.362 | 0.615 | 0.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 36 | LYS | 1 | 0.925 | 0.961 | 21.025 | 12.080 | 12.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 37 | GLU | -1 | -0.914 | -0.938 | 18.573 | -14.715 | -14.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 38 | THR | 0 | -0.029 | -0.057 | 20.296 | -0.882 | -0.882 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 39 | ILE | 0 | 0.023 | 0.017 | 17.683 | 0.405 | 0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 40 | ALA | 0 | -0.034 | -0.024 | 21.108 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 41 | ARG | 1 | 0.898 | 0.955 | 23.317 | 10.693 | 10.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 42 | VAL | 0 | 0.093 | 0.056 | 24.709 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 43 | THR | 0 | -0.054 | -0.033 | 27.221 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 44 | GLY | 0 | 0.063 | 0.031 | 30.088 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 45 | GLY | 0 | 0.047 | 0.021 | 32.185 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 46 | MET | 0 | -0.118 | -0.050 | 29.507 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 47 | LYS | 0 | 0.000 | 0.002 | 28.420 | 0.207 | 0.207 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 48 | VAL | 0 | -0.044 | -0.006 | 32.435 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 49 | LYS | 1 | 0.954 | 0.969 | 35.865 | 8.679 | 8.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 50 | ALA | 0 | 0.027 | 0.003 | 39.242 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 51 | ASP | -1 | -0.850 | -0.899 | 40.978 | -7.379 | -7.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 52 | ARG | 1 | 0.808 | 0.884 | 41.629 | 7.266 | 7.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 53 | ASP | -1 | -0.839 | -0.914 | 39.015 | -7.972 | -7.972 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 54 | GLU | -1 | -0.916 | -0.947 | 36.493 | -8.657 | -8.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 55 | SER | 0 | -0.053 | -0.027 | 34.149 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 56 | SER | 0 | 0.002 | -0.012 | 34.317 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 57 | PRO | 0 | -0.019 | -0.032 | 31.800 | -0.249 | -0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 58 | TYR | 0 | 0.010 | 0.012 | 30.894 | -0.434 | -0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 59 | ALA | 0 | 0.093 | 0.046 | 31.419 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 60 | ALA | 0 | -0.014 | 0.007 | 28.699 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 61 | MET | 0 | -0.047 | -0.036 | 26.466 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 62 | LEU | 0 | 0.015 | 0.020 | 26.500 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 63 | ALA | 0 | 0.038 | 0.018 | 27.561 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 64 | ALA | 0 | -0.044 | -0.038 | 22.812 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 65 | GLN | 0 | -0.011 | -0.009 | 22.343 | -0.577 | -0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 66 | ASP | -1 | -0.915 | -0.948 | 22.992 | -12.753 | -12.753 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 67 | VAL | 0 | 0.010 | 0.001 | 20.156 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 68 | ALA | 0 | -0.038 | -0.023 | 18.522 | -0.879 | -0.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 69 | ALA | 0 | -0.008 | 0.000 | 18.266 | -0.958 | -0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 70 | LYS | 1 | 0.837 | 0.916 | 19.358 | 13.279 | 13.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 71 | CYS | 0 | -0.060 | -0.017 | 13.627 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 72 | LYS | 1 | 0.901 | 0.938 | 12.258 | 20.916 | 20.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 73 | GLU | -1 | -0.796 | -0.887 | 15.680 | -13.559 | -13.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 74 | VAL | 0 | 0.030 | 0.004 | 14.408 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 75 | GLY | 0 | -0.059 | -0.011 | 12.398 | -0.777 | -0.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 76 | ILE | 0 | 0.024 | 0.016 | 10.390 | -2.658 | -2.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 77 | THR | 0 | -0.008 | -0.007 | 7.123 | 0.772 | 0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 78 | ALA | 0 | 0.021 | 0.019 | 9.151 | 0.861 | 0.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 79 | VAL | 0 | -0.031 | -0.012 | 10.982 | 0.732 | 0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 80 | HIS | 0 | -0.017 | -0.002 | 11.477 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 81 | VAL | 0 | 0.007 | 0.000 | 15.257 | 0.865 | 0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 82 | LYS | 1 | 0.846 | 0.905 | 18.923 | 15.140 | 15.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 83 | ILE | 0 | 0.019 | 0.017 | 22.232 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 84 | ARG | 1 | 0.901 | 0.968 | 25.314 | 10.535 | 10.535 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 85 | ALA | 0 | 0.068 | 0.035 | 28.822 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 86 | THR | 0 | -0.013 | -0.021 | 32.310 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 87 | GLY | 0 | -0.016 | 0.000 | 34.936 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 88 | GLY | 0 | 0.040 | 0.008 | 35.822 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 89 | THR | 0 | 0.024 | -0.010 | 37.854 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 90 | ARG | 1 | 0.880 | 0.949 | 39.650 | 7.896 | 7.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 91 | THR | 0 | 0.017 | -0.001 | 38.264 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 92 | LYS | 1 | 0.923 | 0.963 | 35.834 | 7.956 | 7.956 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 93 | THR | 0 | 0.073 | 0.058 | 34.773 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 94 | PRO | 0 | 0.002 | -0.015 | 30.439 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 95 | GLY | 0 | 0.029 | 0.038 | 32.553 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 96 | PRO | 0 | 0.005 | -0.004 | 31.999 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 97 | GLY | 0 | 0.042 | 0.015 | 30.937 | -0.201 | -0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 98 | GLY | 0 | 0.036 | -0.004 | 27.819 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 99 | GLN | 0 | -0.025 | -0.022 | 26.212 | -0.324 | -0.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 100 | ALA | 0 | -0.030 | -0.002 | 26.452 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 101 | ALA | 0 | 0.071 | 0.026 | 24.995 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 102 | LEU | 0 | 0.009 | 0.007 | 20.642 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 103 | ARG | 1 | 0.951 | 0.964 | 21.051 | 11.114 | 11.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 104 | ALA | 0 | -0.008 | 0.017 | 22.344 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 105 | LEU | 0 | 0.039 | 0.013 | 17.642 | -0.380 | -0.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 106 | ALA | 0 | -0.019 | -0.001 | 17.319 | -0.870 | -0.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 107 | ARG | 1 | 0.925 | 0.959 | 17.890 | 11.982 | 11.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 108 | SER | 0 | -0.020 | -0.003 | 19.234 | 0.320 | 0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 109 | GLY | 0 | 0.025 | 0.020 | 15.890 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 110 | LEU | 0 | -0.012 | 0.019 | 13.409 | -2.233 | -2.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 111 | ARG | 1 | 0.825 | 0.903 | 8.480 | 30.991 | 30.991 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 112 | ILE | 0 | 0.019 | -0.004 | 12.057 | -0.677 | -0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 113 | GLY | 0 | 0.014 | -0.006 | 13.064 | -0.863 | -0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 114 | ARG | 1 | 0.911 | 0.952 | 14.260 | 19.541 | 19.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 115 | ILE | 0 | 0.039 | 0.026 | 16.712 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 116 | GLU | -1 | -0.844 | -0.916 | 19.985 | -13.498 | -13.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 117 | ASP | -1 | -0.838 | -0.892 | 22.968 | -10.833 | -10.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 118 | VAL | 0 | 0.010 | -0.003 | 24.463 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 119 | THR | 0 | -0.054 | -0.062 | 27.650 | 0.334 | 0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 120 | PRO | 0 | -0.054 | -0.003 | 31.174 | 0.122 | 0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 121 | VAL | 0 | 0.048 | 0.008 | 33.270 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 122 | PRO | 0 | -0.047 | -0.014 | 36.078 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 123 | SER | 0 | 0.034 | 0.010 | 39.076 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 124 | ASP | -1 | -0.897 | -0.940 | 41.048 | -7.118 | -7.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 125 | SER | 0 | -0.027 | -0.022 | 42.625 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 126 | THR | 0 | -0.022 | -0.009 | 42.530 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 127 | ARG | 1 | 1.007 | 1.007 | 45.326 | 5.995 | 5.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 128 | LYS | 1 | 0.911 | 0.963 | 43.813 | 7.235 | 7.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 129 | LYS | 1 | 0.975 | 0.987 | 46.653 | 6.512 | 6.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 130 | GLY | 0 | 0.018 | -0.009 | 48.216 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 131 | GLY | 0 | 0.015 | 0.017 | 50.928 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 132 | ARG | 1 | 0.967 | 0.967 | 53.660 | 5.434 | 5.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 133 | ARG | 1 | 1.004 | 1.001 | 56.004 | 5.306 | 5.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 134 | GLY | 0 | 0.048 | 0.042 | 52.527 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 135 | ARG | 1 | 0.918 | 0.948 | 48.439 | 6.682 | 6.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 136 | ARG | 1 | 0.883 | 0.945 | 52.680 | 5.662 | 5.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 137 | LEU | -1 | -0.864 | -0.915 | 50.778 | -5.804 | -5.804 | 0.000 | 0.000 | 0.000 | 0.000 |