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: 9L6M2
Calculation Name: 2EZS-C-Other547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2EZS
Chain ID: C
UniProt ID: Q88031
Base Structure: SolutionNMR
Registration Date: 2025-10-04
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 | 123 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -821664.702148 |
|---|---|
| FMO2-HF: Nuclear repulsion | 772000.54 |
| FMO2-HF: Total energy | -49664.162149 |
| FMO2-MP2: Total energy | -49811.949447 |
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:ALA)
Summations of interaction energy for
fragment #1(A:1: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. |
| -6.509 | -5.337 | -0.006 | -0.574 | -0.592 | 0 |
Interaction energy analysis for fragmet #1(A:1: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 | 3 | SER | 0 | 0.039 | 0.027 | 3.793 | -4.313 | -3.141 | -0.006 | -0.574 | -0.592 | 0.000 |
| 4 | A | 4 | ARG | 1 | 0.940 | 0.967 | 5.676 | 37.499 | 37.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | THR | 0 | -0.005 | 0.012 | 7.651 | 4.235 | 4.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | LEU | 0 | 0.037 | 0.018 | 9.462 | 2.446 | 2.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | LEU | 0 | 0.006 | -0.002 | 9.172 | 1.877 | 1.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | ALA | 0 | 0.032 | 0.017 | 11.673 | 1.886 | 1.886 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | GLY | 0 | 0.039 | 0.027 | 13.637 | 1.592 | 1.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ILE | 0 | -0.036 | -0.022 | 14.128 | 1.377 | 1.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | VAL | 0 | 0.008 | 0.009 | 15.760 | 1.103 | 1.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLN | 0 | 0.013 | 0.011 | 17.591 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLN | 0 | 0.006 | -0.003 | 19.346 | 1.438 | 1.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | GLN | 0 | -0.007 | -0.005 | 20.485 | 0.841 | 0.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLN | 0 | 0.018 | 0.014 | 22.153 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | GLN | 0 | -0.019 | -0.017 | 22.452 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | LEU | 0 | -0.014 | -0.013 | 24.586 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | LEU | 0 | 0.001 | 0.009 | 26.734 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ASP | -1 | -0.858 | -0.911 | 28.410 | -9.777 | -9.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | VAL | 0 | -0.003 | -0.004 | 29.916 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | VAL | 0 | 0.023 | 0.010 | 31.269 | 0.398 | 0.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | LYS | 1 | 0.929 | 0.973 | 32.324 | 10.214 | 10.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ARG | 1 | 0.880 | 0.923 | 33.274 | 9.647 | 9.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | GLN | 0 | -0.014 | -0.008 | 35.231 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | GLN | 0 | -0.007 | -0.004 | 37.428 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLU | -1 | -0.941 | -0.969 | 38.263 | -8.220 | -8.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | LEU | 0 | -0.003 | -0.008 | 40.473 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LEU | 0 | 0.022 | 0.009 | 40.816 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ARG | 1 | 0.858 | 0.923 | 41.845 | 7.746 | 7.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | LEU | 0 | 0.008 | 0.012 | 44.645 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | THR | 0 | -0.053 | -0.036 | 46.194 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | VAL | 0 | 0.037 | 0.029 | 47.882 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | TRP | 0 | 0.005 | 0.004 | 49.955 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLY | 0 | 0.031 | 0.011 | 51.497 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | THR | 0 | -0.032 | -0.028 | 52.104 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | LYS | 1 | 0.871 | 0.925 | 52.869 | 6.169 | 6.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ASN | 0 | -0.009 | 0.017 | 55.876 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | LEU | 0 | 0.030 | 0.015 | 56.582 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | GLN | 0 | 0.045 | 0.028 | 59.113 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | THR | 0 | -0.053 | -0.043 | 60.054 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ARG | 1 | 0.910 | 0.945 | 58.840 | 5.509 | 5.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | VAL | 0 | 0.035 | 0.026 | 63.468 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | THR | 0 | -0.024 | -0.009 | 64.904 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ALA | 0 | -0.044 | -0.022 | 66.858 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ILE | 0 | 0.018 | 0.005 | 67.188 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | GLU | -1 | -0.886 | -0.954 | 68.831 | -4.693 | -4.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | LYS | 1 | 0.871 | 0.936 | 71.336 | 4.624 | 4.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | TYR | 0 | -0.010 | -0.010 | 71.617 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | LEU | 0 | 0.059 | 0.032 | 72.306 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | LYS | 1 | 0.930 | 0.968 | 76.123 | 4.199 | 4.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | ASP | -1 | -0.881 | -0.930 | 78.354 | -4.001 | -4.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | GLN | 0 | -0.018 | -0.038 | 77.091 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ALA | 0 | 0.008 | 0.022 | 80.831 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | GLN | 0 | -0.050 | -0.014 | 82.611 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | LEU | 0 | -0.052 | -0.017 | 82.486 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ASN | 0 | -0.001 | 0.005 | 85.769 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | ALA | 0 | 0.030 | -0.001 | 88.718 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | TRP | 0 | 0.010 | 0.014 | 87.573 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | GLY | 0 | 0.028 | 0.011 | 92.993 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ALA | 0 | -0.025 | -0.009 | 95.735 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ALA | 0 | 0.008 | -0.001 | 97.612 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | PHE | 0 | 0.012 | 0.008 | 98.636 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ARG | 1 | 0.895 | 0.944 | 103.072 | 3.053 | 3.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | GLN | 0 | 0.022 | 0.014 | 102.305 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | VAL | 0 | -0.003 | 0.006 | 103.121 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ALA | 0 | 0.000 | -0.004 | 99.960 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | HIS | 0 | 0.015 | 0.009 | 95.230 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | THR | 0 | -0.024 | -0.008 | 93.548 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | THR | 0 | -0.009 | -0.007 | 88.950 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | VAL | 0 | -0.014 | -0.024 | 87.335 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | PRO | 0 | 0.016 | 0.026 | 84.434 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | TRP | 0 | -0.037 | -0.018 | 80.366 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | PRO | 0 | -0.010 | -0.022 | 78.497 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | ASN | 0 | -0.014 | -0.003 | 76.704 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | ALA | 0 | 0.039 | 0.024 | 72.427 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | SER | 0 | -0.014 | -0.005 | 70.717 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | LEU | 0 | 0.000 | 0.004 | 70.461 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | THR | 0 | 0.011 | 0.001 | 65.723 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | PRO | 0 | -0.052 | -0.016 | 67.805 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | LYS | 1 | 0.975 | 0.965 | 66.623 | 4.626 | 4.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | TRP | 0 | 0.074 | 0.035 | 65.123 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ASN | 0 | 0.039 | 0.022 | 61.683 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ASN | 0 | -0.015 | 0.007 | 61.438 | -0.166 | -0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | GLU | -1 | -0.878 | -0.942 | 60.555 | -5.310 | -5.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | THR | 0 | 0.045 | 0.016 | 58.891 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | TRP | 0 | -0.037 | -0.013 | 56.195 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | GLN | 0 | 0.011 | -0.004 | 55.944 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | GLU | -1 | -0.877 | -0.925 | 54.214 | -6.072 | -6.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | TRP | 0 | -0.038 | -0.024 | 50.971 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | GLU | -1 | -0.844 | -0.917 | 51.246 | -6.180 | -6.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ARG | 1 | 0.821 | 0.901 | 49.813 | 6.298 | 6.298 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | LYS | 1 | 0.846 | 0.919 | 48.677 | 6.190 | 6.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | VAL | 0 | -0.019 | -0.003 | 46.573 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ASP | -1 | -0.830 | -0.899 | 45.742 | -6.936 | -6.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | PHE | 0 | 0.064 | 0.019 | 45.277 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | LEU | 0 | -0.049 | -0.018 | 42.381 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | GLU | -1 | -0.828 | -0.899 | 41.197 | -7.514 | -7.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | GLU | -1 | -0.908 | -0.942 | 40.607 | -7.573 | -7.573 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | ASN | 0 | -0.023 | -0.015 | 39.445 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | ILE | 0 | -0.027 | -0.007 | 36.303 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | THR | 0 | -0.080 | -0.056 | 35.813 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | ALA | 0 | 0.082 | 0.044 | 35.551 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | LEU | 0 | -0.022 | -0.012 | 32.793 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | LEU | 0 | -0.037 | -0.027 | 31.372 | -0.444 | -0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | GLU | -1 | -0.970 | -0.975 | 30.930 | -9.615 | -9.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | GLU | -1 | -0.886 | -0.951 | 29.709 | -10.993 | -10.993 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | ALA | 0 | -0.049 | -0.018 | 27.174 | -0.572 | -0.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | GLN | 0 | -0.008 | -0.013 | 26.045 | -0.453 | -0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | ILE | 0 | 0.029 | 0.021 | 25.869 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLN | 0 | 0.014 | 0.001 | 22.847 | -0.270 | -0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | GLN | 0 | -0.022 | -0.009 | 20.583 | -1.495 | -1.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | GLU | -1 | -0.895 | -0.952 | 20.800 | -14.404 | -14.404 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | LYS | 1 | 0.852 | 0.932 | 20.621 | 12.518 | 12.518 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ASN | 0 | 0.045 | 0.020 | 17.697 | -0.972 | -0.972 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | MET | 0 | -0.010 | -0.003 | 16.112 | -1.468 | -1.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | TYR | 0 | 0.009 | 0.001 | 16.151 | -1.177 | -1.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | GLU | -1 | -0.942 | -0.985 | 15.274 | -18.360 | -18.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | LEU | 0 | -0.045 | -0.021 | 10.389 | -2.228 | -2.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | GLN | 0 | -0.056 | -0.042 | 11.401 | -2.033 | -2.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | LYS | 1 | 1.033 | 1.013 | 12.216 | 15.682 | 15.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | LEU | 0 | -0.090 | -0.023 | 8.034 | -1.108 | -1.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ASN | 0 | -0.137 | -0.087 | 7.603 | -3.389 | -3.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | SER | -1 | -0.911 | -0.927 | 9.734 | -20.068 | -20.068 | 0.000 | 0.000 | 0.000 | 0.000 |