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: 55N6Z
Calculation Name: 2CSP-A-Other547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2CSP
Chain ID: A
UniProt ID: O15034
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 | 130 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -833678.589168 |
|---|---|
| FMO2-HF: Nuclear repulsion | 788932.249159 |
| FMO2-HF: Total energy | -44746.340009 |
| FMO2-MP2: Total energy | -44880.036092 |
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. |
| -13.818 | -12.81 | -0.007 | -0.241 | -0.758 | 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 | 0.021 | 0.013 | 3.835 | 6.247 | 6.934 | -0.005 | -0.189 | -0.492 | 0.000 |
| 4 | A | 4 | GLY | 0 | 0.008 | 0.026 | 4.029 | 5.999 | 6.179 | 0.000 | -0.033 | -0.146 | 0.000 |
| 5 | A | 5 | SER | 0 | 0.001 | -0.008 | 4.123 | 7.472 | 7.545 | -0.001 | -0.007 | -0.066 | 0.000 |
| 6 | A | 6 | SER | 0 | -0.071 | -0.042 | 4.555 | -10.780 | -10.712 | -0.001 | -0.012 | -0.054 | 0.000 |
| 7 | A | 7 | GLY | 0 | 0.030 | 0.004 | 6.710 | 3.021 | 3.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | VAL | 0 | 0.018 | 0.024 | 9.810 | 1.680 | 1.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | GLU | -1 | -0.890 | -0.944 | 10.819 | -22.174 | -22.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | PHE | 0 | -0.048 | -0.011 | 7.363 | -0.322 | -0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | SER | 0 | -0.019 | -0.029 | 12.287 | 0.617 | 0.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | THR | 0 | -0.029 | -0.003 | 10.660 | 0.646 | 0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | LEU | 0 | 0.024 | 0.012 | 12.458 | -1.276 | -1.276 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | PRO | 0 | -0.023 | -0.003 | 14.026 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | ALA | 0 | 0.024 | 0.004 | 14.999 | 1.227 | 1.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | GLY | 0 | -0.042 | -0.001 | 17.319 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | PRO | 0 | 0.048 | 0.013 | 18.602 | -0.613 | -0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | PRO | 0 | -0.007 | -0.001 | 20.772 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ALA | 0 | 0.040 | 0.034 | 24.149 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | PRO | 0 | 0.009 | 0.031 | 26.976 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | PRO | 0 | -0.017 | 0.002 | 29.382 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | GLN | 0 | -0.008 | -0.019 | 32.670 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ASP | -1 | -0.909 | -0.963 | 35.993 | -7.875 | -7.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | VAL | 0 | -0.041 | -0.010 | 35.960 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | THR | 0 | -0.015 | -0.009 | 39.240 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | VAL | 0 | -0.016 | -0.015 | 42.311 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | GLN | 0 | 0.005 | 0.011 | 44.570 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | ALA | 0 | 0.044 | 0.011 | 47.358 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | GLY | 0 | -0.020 | -0.004 | 46.916 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | VAL | 0 | -0.024 | -0.016 | 47.507 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | THR | 0 | 0.010 | 0.012 | 48.466 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | PRO | 0 | 0.066 | 0.029 | 49.702 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ALA | 0 | 0.023 | 0.025 | 48.387 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | THR | 0 | -0.071 | -0.045 | 44.903 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ILE | 0 | 0.024 | 0.016 | 41.876 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | ARG | 1 | 0.945 | 0.955 | 43.356 | 7.019 | 7.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | VAL | 0 | -0.012 | 0.007 | 38.179 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | SER | 0 | -0.006 | -0.024 | 40.254 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | TRP | 0 | -0.007 | -0.012 | 35.620 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | ARG | 1 | 0.960 | 0.977 | 38.002 | 7.776 | 7.776 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | PRO | 0 | -0.007 | 0.012 | 34.256 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | PRO | 0 | -0.011 | -0.003 | 30.151 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | VAL | 0 | 0.000 | -0.011 | 32.830 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | LEU | 0 | -0.022 | -0.002 | 29.137 | -0.412 | -0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | THR | 0 | 0.013 | -0.003 | 27.124 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | PRO | 0 | 0.022 | 0.000 | 30.229 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | THR | 0 | -0.052 | -0.032 | 27.431 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLY | 0 | 0.012 | 0.021 | 28.622 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | LEU | 0 | -0.036 | -0.008 | 23.173 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | SER | 0 | 0.031 | 0.021 | 25.660 | 0.280 | 0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | ASN | 0 | -0.037 | -0.020 | 21.841 | 0.258 | 0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | GLY | 0 | 0.055 | 0.017 | 21.366 | -0.707 | -0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ALA | 0 | 0.029 | 0.025 | 20.582 | -0.384 | -0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | ASN | 0 | 0.002 | -0.007 | 21.959 | 0.271 | 0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | VAL | 0 | -0.005 | 0.001 | 24.417 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | THR | 0 | -0.035 | -0.026 | 26.196 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | GLY | 0 | -0.008 | -0.005 | 28.768 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | TYR | 0 | -0.024 | -0.013 | 29.885 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | GLY | 0 | 0.050 | 0.027 | 30.527 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | VAL | 0 | -0.026 | -0.012 | 31.448 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | TYR | 0 | -0.034 | -0.050 | 27.645 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | ALA | 0 | 0.028 | 0.020 | 33.575 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | LYS | 1 | 0.914 | 0.955 | 34.833 | 8.592 | 8.592 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | GLY | 0 | 0.060 | 0.042 | 30.536 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | GLN | 0 | -0.017 | -0.019 | 30.131 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ARG | 1 | 0.837 | 0.914 | 26.927 | 11.305 | 11.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | VAL | 0 | -0.086 | -0.058 | 32.566 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | ALA | 0 | 0.027 | 0.010 | 35.098 | 0.261 | 0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | GLU | -1 | -0.884 | -0.938 | 30.867 | -10.471 | -10.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | VAL | 0 | 0.012 | 0.020 | 33.823 | 0.240 | 0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | ILE | 0 | 0.005 | 0.003 | 30.982 | -0.265 | -0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | PHE | 0 | 0.052 | 0.009 | 33.387 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | PRO | 0 | 0.024 | 0.015 | 30.618 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | THR | 0 | -0.007 | -0.008 | 32.373 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | ALA | 0 | -0.015 | 0.003 | 35.447 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | ASP | -1 | -0.842 | -0.894 | 36.721 | -7.873 | -7.873 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | SER | 0 | -0.025 | -0.037 | 39.455 | 0.135 | 0.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | THR | 0 | -0.013 | 0.006 | 37.021 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ALA | 0 | -0.018 | 0.002 | 40.043 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | VAL | 0 | -0.002 | -0.014 | 38.738 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | GLU | -1 | -0.846 | -0.926 | 40.901 | -7.536 | -7.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | LEU | 0 | 0.010 | 0.000 | 42.071 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | VAL | 0 | 0.008 | 0.000 | 43.682 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ARG | 1 | 0.892 | 0.961 | 36.387 | 8.430 | 8.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | LEU | 0 | 0.019 | 0.004 | 39.654 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | ARG | 1 | 0.849 | 0.920 | 41.949 | 6.631 | 6.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | SER | 0 | 0.004 | 0.003 | 41.645 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | LEU | 0 | -0.031 | -0.005 | 36.857 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | GLU | -1 | -0.923 | -0.955 | 40.506 | -7.258 | -7.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ALA | 0 | -0.055 | -0.023 | 39.398 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | LYS | 1 | 0.926 | 0.953 | 41.149 | 6.957 | 6.957 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | GLY | 0 | -0.009 | -0.004 | 40.271 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | VAL | 0 | -0.034 | -0.002 | 37.060 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | THR | 0 | -0.035 | -0.015 | 31.701 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | VAL | 0 | -0.003 | -0.006 | 32.731 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ARG | 1 | 0.872 | 0.947 | 24.867 | 11.739 | 11.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | THR | 0 | -0.004 | -0.036 | 27.061 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | -0.007 | 0.010 | 25.897 | -0.566 | -0.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | SER | 0 | 0.005 | -0.024 | 22.396 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | ALA | 0 | 0.012 | 0.008 | 21.765 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | GLN | 0 | 0.013 | -0.001 | 17.230 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | GLY | 0 | 0.012 | 0.023 | 18.303 | -0.784 | -0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | GLU | -1 | -0.804 | -0.874 | 20.950 | -11.304 | -11.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | SER | 0 | -0.047 | -0.036 | 22.494 | -0.467 | -0.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | VAL | 0 | -0.009 | -0.008 | 24.167 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ASP | -1 | -0.852 | -0.929 | 26.087 | -10.864 | -10.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | SER | 0 | 0.018 | 0.017 | 29.651 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | ALA | 0 | 0.003 | -0.007 | 32.367 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | VAL | 0 | -0.013 | -0.006 | 35.574 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | ALA | 0 | 0.036 | 0.029 | 37.150 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ALA | 0 | -0.009 | -0.018 | 40.319 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | VAL | 0 | 0.002 | 0.002 | 42.287 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | PRO | 0 | 0.034 | 0.023 | 44.836 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | PRO | 0 | -0.014 | -0.034 | 48.632 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | GLU | -1 | -0.924 | -0.972 | 50.963 | -6.067 | -6.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | LEU | 0 | 0.006 | 0.014 | 48.222 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | LEU | 0 | -0.033 | -0.013 | 45.239 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | VAL | 0 | -0.055 | -0.003 | 49.142 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | PRO | 0 | 0.020 | 0.019 | 52.525 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | PRO | 0 | 0.011 | -0.001 | 54.291 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | THR | 0 | 0.009 | -0.002 | 57.596 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | PRO | 0 | -0.027 | -0.006 | 61.027 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | HIS | 0 | 0.037 | 0.012 | 64.631 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | PRO | 0 | -0.010 | 0.008 | 66.093 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | SER | 0 | -0.024 | -0.022 | 68.676 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | GLY | 0 | 0.041 | 0.010 | 72.385 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | PRO | 0 | -0.045 | -0.020 | 75.084 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | SER | 0 | -0.005 | 0.000 | 78.427 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | SER | 0 | -0.051 | -0.036 | 80.463 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | GLY | -1 | -0.922 | -0.938 | 82.291 | -3.904 | -3.904 | 0.000 | 0.000 | 0.000 | 0.000 |