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: 4YJNN
Calculation Name: 1WH4-A-Other547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1WH4
Chain ID: A
UniProt ID: Q8R4K2
Base Structure: SolutionNMR
Registration Date: 2025-10-05
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 | -986413.285235 |
|---|---|
| FMO2-HF: Nuclear repulsion | 938502.040372 |
| FMO2-HF: Total energy | -47911.244863 |
| FMO2-MP2: Total energy | -48051.906015 |
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:GLY)
Summations of interaction energy for
fragment #1(A:1:GLY)
| 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. |
| 3.1360000000001 | 3.699 | -0.005 | -0.306 | -0.252 | 0 |
Interaction energy analysis for fragmet #1(A:1:GLY)
| 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 | -0.001 | -0.007 | 3.848 | -0.059 | 0.504 | -0.005 | -0.306 | -0.252 | 0.000 |
| 4 | A | 4 | GLY | 0 | 0.032 | 0.010 | 6.947 | 0.703 | 0.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | SER | 0 | -0.039 | -0.015 | 10.730 | 0.968 | 0.968 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | SER | 0 | 0.038 | 0.038 | 13.325 | 1.776 | 1.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLY | 0 | 0.015 | -0.003 | 16.218 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | MET | 0 | -0.040 | -0.005 | 19.028 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ASN | 0 | 0.031 | 0.007 | 21.471 | 0.720 | 0.720 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | LYS | 1 | 0.939 | 0.976 | 24.051 | 10.061 | 10.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | PRO | 0 | 0.014 | 0.008 | 24.995 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | LEU | 0 | 0.003 | 0.017 | 27.339 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | THR | 0 | 0.043 | 0.012 | 30.703 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | PRO | 0 | 0.086 | 0.031 | 33.081 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | SER | 0 | 0.012 | 0.009 | 35.082 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | THR | 0 | -0.034 | -0.006 | 35.120 | 0.242 | 0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | TYR | 0 | 0.053 | 0.015 | 37.086 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | ILE | 0 | 0.011 | 0.022 | 35.489 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ARG | 1 | 0.976 | 0.984 | 36.073 | 7.384 | 7.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | ASN | 0 | -0.097 | -0.038 | 36.658 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | LEU | 0 | -0.020 | 0.004 | 31.608 | -0.247 | -0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ASN | 0 | 0.064 | 0.026 | 30.812 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | VAL | 0 | 0.083 | 0.035 | 30.851 | -0.302 | -0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | GLY | 0 | -0.009 | -0.004 | 27.513 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | ILE | 0 | -0.004 | -0.007 | 26.645 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | LEU | 0 | 0.071 | 0.038 | 28.248 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ARG | 1 | 0.913 | 0.976 | 26.554 | 11.464 | 11.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | LYS | 1 | 0.978 | 0.982 | 19.857 | 15.269 | 15.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | LEU | 0 | 0.034 | 0.023 | 25.168 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | SER | 0 | -0.053 | -0.059 | 27.944 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ASP | -1 | -0.945 | -0.978 | 21.969 | -14.453 | -14.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | PHE | 0 | -0.043 | -0.026 | 20.403 | -0.285 | -0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ILE | 0 | -0.018 | 0.001 | 25.734 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | ASP | -1 | -0.871 | -0.890 | 29.135 | -9.851 | -9.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | PRO | 0 | 0.049 | 0.020 | 25.991 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | GLN | 0 | -0.007 | -0.024 | 25.268 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | GLU | -1 | -0.840 | -0.916 | 30.459 | -8.498 | -8.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | GLY | 0 | 0.013 | 0.013 | 31.392 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | TRP | 0 | 0.050 | 0.006 | 32.368 | 0.383 | 0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | LYS | 1 | 0.822 | 0.927 | 34.928 | 8.622 | 8.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | LYS | 1 | 0.915 | 0.965 | 32.603 | 9.921 | 9.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | LEU | 0 | 0.034 | 0.025 | 34.485 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | ALA | 0 | -0.010 | -0.020 | 36.668 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | VAL | 0 | -0.021 | -0.017 | 39.944 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ALA | 0 | -0.005 | 0.010 | 38.374 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ILE | 0 | -0.019 | 0.000 | 38.996 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | LYS | 1 | 0.944 | 0.985 | 42.076 | 7.550 | 7.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | LYS | 1 | 0.895 | 0.949 | 45.484 | 6.282 | 6.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | PRO | 0 | 0.006 | -0.009 | 48.306 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | SER | 0 | -0.029 | -0.025 | 49.383 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | GLY | 0 | -0.001 | 0.005 | 48.888 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ASP | -1 | -0.886 | -0.936 | 49.274 | -6.262 | -6.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ASP | -1 | -0.860 | -0.936 | 46.995 | -6.946 | -6.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | ARG | 1 | 0.838 | 0.924 | 44.919 | 7.149 | 7.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | TYR | 0 | -0.053 | -0.032 | 42.747 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ASN | 0 | 0.049 | 0.032 | 44.749 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | GLN | 0 | 0.069 | 0.015 | 44.480 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | PHE | 0 | -0.040 | -0.013 | 46.839 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | HIS | 0 | 0.015 | -0.004 | 45.688 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ILE | 0 | 0.015 | 0.022 | 41.090 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ARG | 1 | 0.926 | 0.949 | 42.602 | 6.953 | 6.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | ARG | 1 | 0.931 | 0.968 | 44.333 | 6.618 | 6.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | PHE | 0 | 0.043 | 0.017 | 39.465 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | GLU | -1 | -0.820 | -0.921 | 39.607 | -7.909 | -7.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | ALA | 0 | -0.015 | -0.008 | 40.110 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | LEU | 0 | -0.046 | 0.009 | 38.315 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | LEU | 0 | 0.070 | 0.034 | 34.923 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | GLN | 0 | -0.063 | -0.030 | 36.288 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | THR | 0 | -0.069 | -0.044 | 38.554 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | GLY | 0 | 0.024 | 0.021 | 34.885 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | LYS | 1 | 0.780 | 0.890 | 34.533 | 8.045 | 8.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | SER | 0 | -0.015 | -0.041 | 32.074 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | PRO | 0 | 0.007 | -0.005 | 34.079 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | THR | 0 | 0.028 | 0.014 | 30.899 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | CYS | 0 | -0.039 | -0.013 | 33.272 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | GLU | -1 | -0.823 | -0.906 | 34.686 | -7.912 | -7.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | LEU | 0 | -0.016 | 0.009 | 36.482 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | LEU | 0 | -0.006 | -0.015 | 32.498 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | PHE | 0 | -0.028 | -0.014 | 36.940 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ASP | -1 | -0.874 | -0.931 | 39.047 | -7.193 | -7.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | TRP | 0 | 0.059 | -0.002 | 36.183 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | GLY | 0 | -0.010 | -0.020 | 40.452 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | THR | 0 | -0.048 | -0.036 | 41.187 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | THR | 0 | -0.059 | -0.015 | 43.745 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ASN | 0 | -0.128 | -0.050 | 44.153 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | CYS | 0 | 0.030 | 0.038 | 40.295 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | THR | 0 | -0.023 | -0.038 | 38.201 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | VAL | 0 | 0.007 | -0.002 | 31.819 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | GLY | 0 | -0.013 | -0.010 | 33.774 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ASP | -1 | -0.776 | -0.870 | 35.574 | -8.153 | -8.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | LEU | 0 | -0.023 | -0.015 | 32.056 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | VAL | 0 | -0.029 | -0.018 | 30.071 | -0.206 | -0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | ASP | -1 | -0.875 | -0.937 | 32.464 | -8.982 | -8.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | LEU | 0 | -0.049 | -0.034 | 35.291 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | LEU | 0 | -0.039 | -0.035 | 29.416 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | VAL | 0 | -0.009 | -0.005 | 30.136 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | GLN | 0 | -0.045 | -0.012 | 32.097 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | ILE | 0 | -0.085 | -0.037 | 32.334 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | GLU | -1 | -0.884 | -0.952 | 29.043 | -10.489 | -10.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | LEU | 0 | -0.030 | 0.003 | 27.707 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | PHE | 0 | 0.036 | 0.002 | 25.445 | -0.244 | -0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | ALA | 0 | 0.003 | 0.026 | 22.077 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | PRO | 0 | 0.010 | -0.006 | 23.644 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ALA | 0 | 0.046 | 0.031 | 25.903 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | THR | 0 | -0.006 | -0.026 | 21.650 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | LEU | 0 | -0.088 | -0.042 | 22.067 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | LEU | 0 | -0.064 | -0.023 | 23.938 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | LEU | 0 | -0.001 | -0.025 | 27.258 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | PRO | 0 | -0.022 | -0.011 | 23.131 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | ASP | -1 | -0.972 | -0.968 | 25.114 | -11.355 | -11.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ALA | 0 | -0.018 | -0.004 | 27.824 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | VAL | 0 | 0.022 | 0.003 | 26.024 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | PRO | 0 | 0.005 | 0.015 | 27.715 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | GLN | 0 | 0.008 | 0.008 | 24.910 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | THR | 0 | 0.000 | 0.004 | 22.441 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | VAL | 0 | -0.049 | -0.030 | 18.602 | -0.742 | -0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | LYS | 1 | 0.986 | 0.987 | 18.432 | 15.721 | 15.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | SER | 0 | -0.019 | -0.013 | 13.093 | -1.233 | -1.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | LEU | 0 | 0.000 | 0.019 | 10.803 | 1.241 | 1.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | PRO | 0 | 0.011 | 0.003 | 12.958 | -1.511 | -1.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | PRO | 0 | 0.005 | -0.002 | 9.299 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | SER | 0 | -0.005 | -0.018 | 10.657 | 1.936 | 1.936 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | GLY | 0 | 0.029 | 0.003 | 11.079 | -2.336 | -2.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | PRO | 0 | -0.050 | -0.004 | 13.359 | 0.820 | 0.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | SER | 0 | -0.013 | -0.008 | 15.458 | 0.452 | 0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | SER | 0 | -0.042 | -0.032 | 17.220 | 0.789 | 0.789 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | GLY | -1 | -0.909 | -0.935 | 20.180 | -13.266 | -13.266 | 0.000 | 0.000 | 0.000 | 0.000 |