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: JRLZ9
Calculation Name: 3PJY-A-Xray549
Preferred Name:
Target Type:
Ligand Name: sulfate ion | chloride ion
Ligand 3-letter code: SO4 | CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3PJY
Chain ID: A
UniProt ID: Q92PM3
Base Structure: X-ray
Registration Date: 2025-10-12
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 129 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1137364.042315 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1086037.882786 |
| FMO2-HF: Total energy | -51326.159529 |
| FMO2-MP2: Total energy | -51472.803252 |
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:0:GLY)
Summations of interaction energy for
fragment #1(A:0: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. |
| -48.15 | -47.366 | 0 | -0.319 | -0.465 | -0.001 |
Interaction energy analysis for fragmet #1(A:0: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 | 30 | VAL | 0 | -0.005 | 0.003 | 3.819 | -4.043 | -3.259 | 0.000 | -0.319 | -0.465 | -0.001 |
| 4 | A | 31 | SER | 0 | -0.030 | -0.015 | 6.292 | 5.247 | 5.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 32 | TYR | 0 | 0.038 | 0.014 | 8.353 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 33 | ALA | 0 | 0.015 | 0.018 | 11.843 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 34 | LYS | 1 | 0.854 | 0.915 | 13.661 | 21.753 | 21.753 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 35 | GLU | -1 | -0.797 | -0.901 | 16.276 | -13.664 | -13.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 36 | ARG | 1 | 0.827 | 0.903 | 20.039 | 12.626 | 12.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 37 | VAL | 0 | 0.056 | 0.042 | 23.402 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 38 | ARG | 1 | 0.817 | 0.871 | 25.838 | 10.179 | 10.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 39 | LEU | 0 | 0.022 | 0.019 | 29.489 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 40 | ILE | 0 | -0.034 | -0.022 | 31.675 | 0.193 | 0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 41 | THR | 0 | 0.012 | 0.015 | 35.311 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 42 | ALA | 0 | 0.044 | 0.010 | 38.091 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 43 | SER | 0 | -0.099 | -0.053 | 41.043 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 44 | GLY | 0 | 0.021 | 0.011 | 40.575 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 45 | ARG | 1 | 0.874 | 0.946 | 37.501 | 8.154 | 8.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 46 | THR | 0 | 0.058 | 0.032 | 34.220 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 47 | HIS | 0 | -0.075 | -0.048 | 31.940 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 48 | ASP | -1 | -0.817 | -0.866 | 28.123 | -10.579 | -10.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 49 | LEU | 0 | -0.010 | -0.005 | 25.048 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 50 | THR | 0 | -0.041 | -0.014 | 19.196 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 51 | VAL | 0 | -0.011 | 0.008 | 20.114 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 52 | GLU | -1 | -0.855 | -0.928 | 13.852 | -22.786 | -22.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 53 | LEU | 0 | 0.007 | 0.004 | 15.992 | 0.512 | 0.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 54 | ALA | 0 | -0.013 | -0.011 | 15.231 | -1.593 | -1.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 55 | VAL | 0 | 0.046 | 0.014 | 15.648 | 1.095 | 1.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 56 | ASP | -1 | -0.870 | -0.923 | 12.625 | -22.897 | -22.897 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 57 | PRO | 0 | 0.011 | -0.026 | 16.152 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 58 | SER | 0 | 0.020 | 0.027 | 11.354 | 0.338 | 0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 59 | GLN | 0 | 0.009 | 0.004 | 11.083 | 1.204 | 1.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 60 | ARG | 1 | 0.874 | 0.934 | 13.802 | 16.332 | 16.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 61 | GLU | -1 | -0.958 | -0.982 | 16.995 | -16.224 | -16.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 62 | GLN | 0 | -0.081 | -0.064 | 11.530 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 63 | GLY | 0 | 0.040 | 0.022 | 15.313 | -0.804 | -0.804 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 64 | LEU | 0 | -0.022 | -0.039 | 16.451 | 0.666 | 0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 65 | MET | 0 | -0.002 | 0.051 | 15.695 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 66 | TYR | 0 | -0.027 | -0.027 | 13.869 | -0.607 | -0.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 67 | ARG | 1 | 0.803 | 0.908 | 14.952 | 19.741 | 19.741 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 68 | ARG | 1 | 0.938 | 0.961 | 17.860 | 15.774 | 15.774 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 69 | GLN | 0 | 0.002 | 0.004 | 19.268 | 0.992 | 0.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 70 | MET | 0 | 0.021 | 0.028 | 19.364 | -1.495 | -1.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 71 | ALA | 0 | 0.041 | 0.047 | 21.315 | 0.671 | 0.671 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 72 | PRO | 0 | 0.015 | -0.014 | 23.688 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 73 | ASP | -1 | -0.863 | -0.916 | 24.735 | -12.478 | -12.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 74 | HIS | 0 | -0.083 | -0.056 | 19.098 | -0.976 | -0.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 75 | GLY | 0 | 0.051 | 0.009 | 21.334 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 76 | MET | 0 | -0.092 | -0.008 | 14.990 | -0.988 | -0.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 77 | LEU | 0 | 0.023 | 0.016 | 19.753 | 0.834 | 0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 78 | PHE | 0 | -0.011 | -0.009 | 19.330 | -1.050 | -1.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 79 | ASP | -1 | -0.812 | -0.911 | 20.137 | -13.280 | -13.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 80 | PHE | 0 | -0.008 | -0.026 | 20.775 | -0.758 | -0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 81 | GLY | 0 | 0.000 | 0.013 | 23.251 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 82 | GLU | -1 | -0.919 | -0.942 | 23.941 | -11.411 | -11.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 83 | THR | 0 | -0.041 | -0.032 | 27.569 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 84 | ARG | 1 | 0.851 | 0.913 | 24.774 | 12.364 | 12.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 85 | PRO | 0 | -0.019 | 0.000 | 30.664 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 86 | VAL | 0 | 0.005 | 0.014 | 26.637 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 87 | MET | 0 | -0.021 | -0.015 | 27.055 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 88 | MET | 0 | 0.022 | 0.031 | 22.297 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 89 | TRP | 0 | 0.027 | -0.002 | 22.252 | 0.781 | 0.781 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 90 | MET | 0 | 0.005 | 0.014 | 23.921 | -0.619 | -0.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 91 | LYS | 1 | 0.870 | 0.940 | 22.174 | 12.508 | 12.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 92 | ASN | 0 | 0.005 | -0.009 | 17.665 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 93 | THR | 0 | 0.013 | 0.020 | 19.725 | -1.080 | -1.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 94 | TYR | 0 | -0.043 | -0.037 | 19.511 | 0.636 | 0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 95 | LEU | 0 | -0.003 | 0.014 | 20.907 | 0.533 | 0.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 96 | PRO | 0 | 0.018 | 0.013 | 24.356 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 97 | LEU | 0 | 0.004 | -0.004 | 22.504 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 98 | ASP | -1 | -0.776 | -0.869 | 27.090 | -9.888 | -9.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 99 | MET | 0 | -0.023 | -0.008 | 25.591 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 100 | LEU | 0 | 0.010 | 0.002 | 28.107 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 101 | PHE | 0 | 0.025 | 0.010 | 28.408 | -0.455 | -0.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 102 | ILE | 0 | -0.006 | -0.001 | 27.991 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 103 | ALA | 0 | 0.042 | 0.021 | 29.914 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 104 | SER | 0 | 0.031 | -0.004 | 30.044 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 105 | ASP | -1 | -0.836 | -0.885 | 31.056 | -9.269 | -9.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 106 | GLY | 0 | 0.113 | 0.055 | 30.843 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 107 | THR | 0 | -0.133 | -0.085 | 31.813 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 108 | ILE | 0 | -0.009 | -0.006 | 31.832 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 109 | ARG | 1 | 0.870 | 0.949 | 33.678 | 9.162 | 9.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 110 | THR | 0 | 0.001 | -0.007 | 34.074 | 0.174 | 0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 111 | ILE | 0 | 0.013 | -0.002 | 32.388 | -0.318 | -0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 112 | HIS | 0 | -0.048 | -0.010 | 31.409 | 0.457 | 0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 113 | GLU | -1 | -0.875 | -0.955 | 31.302 | -9.397 | -9.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 114 | ASN | 0 | -0.075 | -0.052 | 31.650 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 115 | ALA | 0 | 0.034 | 0.033 | 28.239 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 116 | VAL | 0 | 0.006 | -0.014 | 29.018 | -0.235 | -0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 117 | PRO | 0 | 0.017 | -0.007 | 26.087 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 118 | HIS | 0 | -0.037 | -0.025 | 22.386 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 119 | SER | 0 | -0.016 | 0.014 | 26.047 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 120 | GLU | -1 | -0.834 | -0.925 | 27.026 | -12.203 | -12.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 121 | ALA | 0 | -0.045 | -0.019 | 28.497 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 122 | ILE | 0 | 0.009 | 0.005 | 28.700 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 123 | ILE | 0 | -0.045 | -0.017 | 29.431 | 0.453 | 0.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 124 | ASP | -1 | -0.896 | -0.957 | 29.815 | -10.126 | -10.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 125 | SER | 0 | -0.009 | -0.008 | 30.944 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 126 | ARG | 1 | 0.908 | 0.961 | 32.713 | 9.187 | 9.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 127 | GLU | -1 | -0.859 | -0.941 | 35.283 | -8.599 | -8.599 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 128 | PRO | 0 | -0.043 | -0.031 | 33.202 | -0.305 | -0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 129 | VAL | 0 | -0.025 | -0.008 | 29.165 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 130 | ALA | 0 | -0.005 | -0.003 | 28.066 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 131 | TYR | 0 | 0.030 | 0.014 | 23.945 | -0.637 | -0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 132 | VAL | 0 | -0.012 | -0.002 | 24.458 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 133 | LEU | 0 | -0.019 | 0.007 | 23.820 | -0.684 | -0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 134 | GLU | -1 | -0.846 | -0.934 | 22.326 | -13.606 | -13.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 135 | LEU | 0 | 0.007 | -0.005 | 23.614 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 136 | ASN | 0 | 0.003 | -0.015 | 24.321 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 137 | ALA | 0 | -0.013 | 0.003 | 26.772 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 138 | GLY | 0 | -0.011 | -0.003 | 30.039 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 139 | THR | 0 | -0.063 | -0.047 | 28.824 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 140 | VAL | 0 | 0.028 | 0.008 | 31.564 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 141 | LYS | 1 | 0.978 | 0.992 | 33.644 | 8.396 | 8.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 142 | ARG | 1 | 0.830 | 0.922 | 29.620 | 10.572 | 10.572 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 143 | LEU | 0 | -0.041 | -0.018 | 30.629 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 144 | GLY | 0 | -0.032 | -0.001 | 35.315 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 145 | VAL | 0 | -0.050 | -0.023 | 33.163 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 146 | SER | 0 | -0.014 | -0.011 | 36.367 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 147 | PRO | 0 | -0.025 | -0.025 | 36.955 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 148 | GLY | 0 | -0.029 | -0.010 | 37.607 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 149 | ASP | -1 | -0.792 | -0.882 | 35.765 | -8.496 | -8.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 150 | ARG | 1 | 0.857 | 0.919 | 34.243 | 8.867 | 8.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 151 | LEU | 0 | -0.018 | -0.012 | 26.201 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 152 | GLU | -1 | -0.903 | -0.953 | 30.198 | -9.334 | -9.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 153 | GLY | 0 | -0.002 | -0.026 | 26.248 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 154 | ALA | 0 | -0.068 | -0.029 | 23.187 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 155 | GLY | 0 | -0.036 | -0.020 | 24.138 | -0.511 | -0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 156 | LEU | -1 | -0.918 | -0.936 | 25.506 | -10.462 | -10.462 | 0.000 | 0.000 | 0.000 | 0.000 |