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: 7YRMK
Calculation Name: 2EZR-A-Other547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2EZR
Chain ID: A
UniProt ID: Q88033
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 | -822139.426766 |
|---|---|
| FMO2-HF: Nuclear repulsion | 772475.365675 |
| FMO2-HF: Total energy | -49664.061091 |
| FMO2-MP2: Total energy | -49811.771903 |
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. |
| -5.085 | -3.937 | -0.009 | -0.527 | -0.612 | 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 | 0.051 | 0.035 | 3.870 | -3.183 | -2.035 | -0.009 | -0.527 | -0.612 | 0.000 |
| 4 | A | 4 | ARG | 1 | 0.907 | 0.956 | 5.878 | 37.223 | 37.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | THR | 0 | 0.014 | 0.018 | 7.921 | 3.992 | 3.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | LEU | 0 | 0.030 | 0.016 | 9.617 | 2.141 | 2.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | LEU | 0 | 0.004 | -0.003 | 9.099 | 1.760 | 1.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | ALA | 0 | 0.044 | 0.023 | 11.894 | 1.879 | 1.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | GLY | 0 | 0.027 | 0.022 | 13.861 | 1.605 | 1.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ILE | 0 | -0.036 | -0.023 | 13.878 | 1.332 | 1.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | VAL | 0 | 0.024 | 0.016 | 15.813 | 1.074 | 1.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLN | 0 | 0.007 | 0.003 | 17.829 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLN | 0 | -0.011 | -0.013 | 19.518 | 1.355 | 1.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | GLN | 0 | -0.006 | -0.010 | 20.259 | 0.555 | 0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLN | 0 | 0.021 | 0.015 | 22.235 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | GLN | 0 | -0.020 | -0.013 | 23.245 | 0.369 | 0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | LEU | 0 | -0.023 | -0.017 | 24.481 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | LEU | 0 | 0.011 | 0.015 | 26.778 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ASP | -1 | -0.844 | -0.880 | 28.523 | -9.696 | -9.696 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | VAL | 0 | -0.006 | -0.006 | 30.087 | 0.442 | 0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | VAL | 0 | 0.016 | 0.007 | 31.146 | 0.375 | 0.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | LYS | 1 | 0.963 | 0.988 | 32.824 | 9.531 | 9.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ARG | 1 | 0.854 | 0.886 | 32.677 | 9.787 | 9.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | GLN | 0 | -0.027 | -0.013 | 34.850 | 0.276 | 0.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | GLN | 0 | 0.041 | 0.032 | 37.650 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | GLU | -1 | -0.948 | -0.985 | 37.499 | -8.279 | -8.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | LEU | 0 | -0.008 | -0.006 | 40.492 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LEU | 0 | 0.025 | 0.010 | 40.809 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ARG | 1 | 0.895 | 0.949 | 41.720 | 7.848 | 7.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | LEU | 0 | 0.002 | 0.011 | 44.697 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | THR | 0 | -0.062 | -0.042 | 46.112 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | VAL | 0 | 0.035 | 0.025 | 47.856 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | TRP | 0 | 0.006 | 0.006 | 49.915 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLY | 0 | 0.024 | 0.010 | 51.531 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | THR | 0 | -0.039 | -0.028 | 52.065 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | LYS | 1 | 0.903 | 0.941 | 51.783 | 6.369 | 6.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | ASN | 0 | 0.023 | 0.026 | 55.877 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | LEU | 0 | -0.001 | 0.003 | 56.615 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | GLN | 0 | 0.042 | 0.024 | 58.761 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | THR | 0 | -0.038 | -0.040 | 59.926 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ARG | 1 | 0.899 | 0.951 | 58.983 | 5.537 | 5.537 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | VAL | 0 | 0.011 | 0.010 | 63.257 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | THR | 0 | -0.020 | -0.015 | 64.598 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ALA | 0 | -0.001 | 0.003 | 67.214 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ILE | 0 | -0.014 | -0.008 | 66.449 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | GLU | -1 | -0.915 | -0.969 | 68.745 | -4.703 | -4.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | LYS | 1 | 0.945 | 0.977 | 71.461 | 4.480 | 4.480 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | TYR | 0 | 0.002 | -0.002 | 71.340 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | LEU | 0 | 0.025 | 0.018 | 72.055 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | LYS | 1 | 0.940 | 0.977 | 75.704 | 4.223 | 4.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | ASP | -1 | -0.889 | -0.948 | 77.589 | -4.157 | -4.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | GLN | 0 | -0.046 | -0.050 | 77.265 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ALA | 0 | 0.008 | 0.023 | 80.373 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | GLN | 0 | -0.031 | -0.004 | 82.182 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | LEU | 0 | -0.060 | -0.021 | 82.206 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ASN | 0 | -0.017 | 0.000 | 85.559 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | ALA | 0 | 0.033 | -0.004 | 88.342 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | TRP | 0 | 0.014 | 0.014 | 87.249 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | GLY | 0 | 0.009 | 0.003 | 92.459 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ALA | 0 | -0.019 | -0.009 | 95.185 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ALA | 0 | -0.005 | 0.004 | 97.088 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | PHE | 0 | 0.021 | 0.008 | 99.013 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | ARG | 1 | 0.930 | 0.964 | 103.077 | 3.074 | 3.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | GLN | 0 | -0.006 | -0.007 | 102.355 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | VAL | 0 | 0.008 | 0.009 | 102.772 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ALA | 0 | -0.003 | -0.004 | 99.386 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | HIS | 0 | 0.020 | 0.016 | 94.658 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | THR | 0 | -0.020 | -0.007 | 93.261 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | THR | 0 | -0.004 | -0.006 | 88.955 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | VAL | 0 | -0.004 | -0.016 | 87.146 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | PRO | 0 | 0.015 | 0.025 | 83.868 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | TRP | 0 | -0.038 | -0.021 | 80.113 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | PRO | 0 | -0.006 | -0.020 | 78.133 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | ASN | 0 | -0.029 | -0.012 | 76.776 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | ALA | 0 | 0.029 | 0.023 | 71.860 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | SER | 0 | -0.017 | -0.013 | 70.292 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | LEU | 0 | 0.005 | 0.007 | 70.394 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | THR | 0 | -0.003 | -0.013 | 65.611 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | PRO | 0 | -0.052 | -0.013 | 67.854 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | LYS | 1 | 0.962 | 0.963 | 66.457 | 4.655 | 4.655 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | TRP | 0 | 0.115 | 0.060 | 64.110 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ASN | 0 | 0.049 | 0.050 | 61.653 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ASN | 0 | 0.036 | 0.024 | 60.967 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | GLU | -1 | -0.961 | -0.970 | 60.514 | -5.287 | -5.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | THR | 0 | 0.018 | -0.027 | 58.277 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | TRP | 0 | 0.000 | 0.004 | 55.933 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | GLN | 0 | -0.004 | -0.011 | 55.746 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | GLU | -1 | -0.884 | -0.932 | 53.970 | -6.067 | -6.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | TRP | 0 | -0.042 | -0.025 | 50.809 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | GLU | -1 | -0.852 | -0.925 | 51.005 | -6.253 | -6.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ARG | 1 | 0.935 | 0.966 | 50.498 | 6.000 | 6.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | LYS | 1 | 0.878 | 0.937 | 48.454 | 6.150 | 6.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | VAL | 0 | -0.021 | -0.006 | 46.402 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ASP | -1 | -0.938 | -0.961 | 45.676 | -6.945 | -6.945 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | PHE | 0 | 0.054 | 0.016 | 45.246 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | LEU | 0 | -0.049 | -0.019 | 41.909 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | GLU | -1 | -0.856 | -0.926 | 41.051 | -7.612 | -7.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | GLU | -1 | -0.917 | -0.948 | 40.637 | -7.644 | -7.644 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | ASN | 0 | 0.002 | -0.002 | 39.134 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | ILE | 0 | -0.023 | -0.006 | 36.296 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | THR | 0 | -0.109 | -0.071 | 35.772 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | ALA | 0 | 0.078 | 0.044 | 35.486 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | LEU | 0 | 0.024 | 0.015 | 32.252 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | LEU | 0 | -0.064 | -0.038 | 31.181 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | GLU | -1 | -0.931 | -0.953 | 30.853 | -9.612 | -9.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | GLU | -1 | -0.931 | -0.975 | 29.618 | -10.603 | -10.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | ALA | 0 | -0.026 | -0.016 | 26.973 | -0.580 | -0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | GLN | 0 | -0.046 | -0.030 | 26.014 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | ILE | 0 | 0.035 | 0.017 | 26.014 | -0.601 | -0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLN | 0 | 0.011 | 0.008 | 22.469 | -0.906 | -0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | GLN | 0 | 0.000 | 0.002 | 20.752 | -1.488 | -1.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | GLU | -1 | -0.920 | -0.960 | 20.849 | -13.067 | -13.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | LYS | 1 | 0.847 | 0.930 | 20.624 | 12.150 | 12.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | ASN | 0 | 0.050 | 0.024 | 17.638 | -0.875 | -0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | MET | 0 | -0.017 | -0.002 | 16.067 | -1.414 | -1.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | TYR | 0 | 0.018 | 0.005 | 16.023 | -1.274 | -1.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | GLU | -1 | -0.956 | -0.987 | 14.952 | -18.801 | -18.801 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | LEU | 0 | -0.040 | -0.019 | 10.306 | -2.422 | -2.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | GLN | 0 | -0.040 | -0.041 | 11.411 | -1.901 | -1.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | LYS | 1 | 0.976 | 0.982 | 12.568 | 18.288 | 18.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | LEU | 0 | -0.071 | -0.018 | 7.919 | -1.360 | -1.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | ASN | 0 | -0.118 | -0.071 | 7.955 | -3.606 | -3.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | SER | -1 | -0.889 | -0.920 | 10.055 | -20.141 | -20.141 | 0.000 | 0.000 | 0.000 | 0.000 |