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: KVJR3
Calculation Name: 3PH9-A-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3PH9
Chain ID: A
UniProt ID: Q8TD06
Base Structure: X-ray
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 | 133 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1319697.896851 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1264350.561394 |
| FMO2-HF: Total energy | -55347.335457 |
| FMO2-MP2: Total energy | -55506.6067 |
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:31:PRO)
Summations of interaction energy for
fragment #1(A:31:PRO)
| 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. |
| -30.909 | -29.617 | -0.011 | -0.436 | -0.845 | 0 |
Interaction energy analysis for fragmet #1(A:31:PRO)
| 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 | 33 | THR | 0 | 0.057 | 0.037 | 3.844 | 1.091 | 2.383 | -0.011 | -0.436 | -0.845 | 0.000 |
| 4 | A | 34 | LEU | 0 | 0.022 | 0.009 | 6.114 | 0.845 | 0.845 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 35 | SER | 0 | 0.031 | -0.007 | 9.576 | 0.388 | 0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 36 | ARG | 1 | 0.857 | 0.931 | 8.268 | 30.834 | 30.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 37 | GLY | 0 | 0.044 | 0.024 | 9.410 | 1.106 | 1.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 38 | TRP | 0 | -0.002 | -0.007 | 10.704 | 2.453 | 2.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 39 | GLY | 0 | 0.074 | 0.021 | 13.087 | 1.675 | 1.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 40 | ASP | -1 | -0.894 | -0.915 | 10.247 | -29.445 | -29.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 41 | ASP | -1 | -0.895 | -0.938 | 12.695 | -18.421 | -18.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 42 | ILE | 0 | -0.062 | -0.025 | 15.578 | 1.170 | 1.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 43 | THR | 0 | -0.036 | -0.017 | 15.010 | -1.135 | -1.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 44 | TRP | 0 | -0.058 | -0.030 | 13.377 | 0.834 | 0.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 45 | VAL | 0 | -0.003 | 0.009 | 15.800 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 46 | GLN | 0 | -0.063 | -0.046 | 13.605 | -1.285 | -1.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 47 | THR | 0 | -0.037 | -0.050 | 16.034 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 48 | TYR | 0 | 0.000 | -0.025 | 19.086 | 0.151 | 0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 49 | GLU | -1 | -0.817 | -0.900 | 21.930 | -13.744 | -13.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 50 | GLU | -1 | -0.844 | -0.913 | 18.690 | -16.120 | -16.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 51 | GLY | 0 | 0.028 | -0.004 | 22.262 | 0.285 | 0.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 52 | LEU | 0 | 0.007 | -0.001 | 23.106 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 53 | PHE | 0 | -0.033 | -0.002 | 25.603 | 0.583 | 0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 54 | TYR | 0 | 0.021 | -0.008 | 22.105 | 0.658 | 0.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 55 | ALA | 0 | -0.007 | 0.030 | 26.181 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 56 | GLN | 0 | 0.040 | 0.014 | 27.749 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 57 | LYS | 1 | 0.876 | 0.944 | 29.186 | 10.491 | 10.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 58 | SER | 0 | -0.069 | -0.055 | 27.795 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 59 | LYS | 1 | 0.931 | 0.967 | 30.207 | 8.581 | 8.581 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 60 | LYS | 1 | 0.923 | 0.973 | 25.366 | 12.009 | 12.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 61 | PRO | 0 | 0.009 | 0.001 | 28.380 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 62 | LEU | 0 | -0.027 | -0.001 | 22.259 | -0.422 | -0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 63 | MET | 0 | -0.040 | -0.009 | 22.497 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 64 | VAL | 0 | 0.013 | 0.001 | 20.615 | -0.721 | -0.721 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 65 | ILE | 0 | -0.008 | -0.001 | 17.702 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 66 | HIS | 0 | 0.023 | 0.004 | 17.486 | -1.238 | -1.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 67 | HIS | 1 | 0.804 | 0.887 | 11.305 | 23.982 | 23.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 68 | LEU | 0 | 0.043 | 0.022 | 14.036 | -0.483 | -0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 69 | GLU | -1 | -0.783 | -0.926 | 8.099 | -31.113 | -31.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 70 | ASP | -1 | -0.918 | -0.947 | 11.568 | -24.100 | -24.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 71 | CYS | -1 | -0.800 | -0.749 | 13.870 | -15.358 | -15.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 72 | GLN | 0 | 0.049 | 0.000 | 16.158 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 73 | TYR | 0 | 0.022 | 0.001 | 18.239 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 74 | SER | 0 | -0.054 | -0.150 | 15.510 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 75 | GLN | 0 | -0.071 | -0.045 | 10.474 | -0.282 | -0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 76 | ALA | 0 | -0.035 | -0.016 | 15.382 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 77 | LEU | 0 | -0.021 | -0.011 | 18.858 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 78 | LYS | 1 | 0.839 | 0.920 | 10.031 | 28.202 | 28.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 79 | LYS | 1 | 0.955 | 0.983 | 15.573 | 17.196 | 17.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 80 | VAL | 0 | -0.031 | -0.018 | 16.447 | 0.417 | 0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 81 | PHE | 0 | -0.002 | -0.008 | 18.173 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 82 | ALA | 0 | -0.009 | -0.002 | 15.060 | 0.409 | 0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 83 | GLN | 0 | -0.041 | -0.012 | 16.074 | 0.358 | 0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 84 | ASN | 0 | -0.010 | 0.010 | 19.586 | 0.860 | 0.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 85 | GLU | -1 | -0.858 | -0.940 | 22.818 | -12.195 | -12.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 86 | GLU | -1 | -0.849 | -0.915 | 24.359 | -10.307 | -10.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 87 | ILE | 0 | -0.010 | -0.022 | 21.796 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 88 | GLN | 0 | -0.011 | -0.007 | 17.889 | -0.547 | -0.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 89 | GLU | -1 | -0.765 | -0.854 | 22.006 | -11.184 | -11.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 90 | MET | 0 | -0.035 | -0.027 | 25.017 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 91 | ALA | 0 | 0.006 | -0.016 | 20.492 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 92 | GLN | 0 | -0.019 | -0.007 | 19.586 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 93 | ASN | 0 | -0.050 | -0.033 | 21.871 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 94 | LYS | 1 | 0.790 | 0.891 | 25.515 | 10.903 | 10.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 95 | PHE | 0 | -0.008 | -0.002 | 24.099 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 96 | ILE | 0 | -0.026 | 0.010 | 21.908 | -0.230 | -0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 97 | MET | 0 | 0.015 | 0.022 | 18.625 | 0.496 | 0.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 98 | LEU | 0 | 0.040 | 0.026 | 16.934 | -0.680 | -0.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 99 | ASN | 0 | -0.027 | -0.007 | 12.944 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 100 | LEU | 0 | -0.020 | -0.006 | 14.880 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 101 | MET | 0 | -0.034 | -0.016 | 9.191 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 102 | HIS | 0 | -0.039 | -0.022 | 14.675 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 103 | GLU | -1 | -0.774 | -0.855 | 17.494 | -14.015 | -14.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 104 | THR | 0 | 0.031 | 0.025 | 21.137 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 105 | THR | 0 | -0.003 | -0.012 | 22.998 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 106 | ASP | -1 | -0.805 | -0.871 | 26.115 | -10.342 | -10.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 107 | LYS | 1 | 0.992 | 0.980 | 27.597 | 9.722 | 9.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 108 | ASN | 0 | -0.049 | -0.027 | 29.742 | 0.322 | 0.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 109 | LEU | 0 | 0.015 | 0.009 | 24.030 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 110 | SER | 0 | -0.011 | -0.015 | 25.946 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 111 | PRO | 0 | -0.017 | 0.016 | 27.731 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 112 | ASP | -1 | -0.776 | -0.867 | 30.119 | -10.222 | -10.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 113 | GLY | 0 | 0.000 | -0.003 | 28.848 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 114 | GLN | 0 | -0.035 | -0.028 | 23.723 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 115 | TYR | 0 | -0.078 | -0.051 | 23.300 | -0.654 | -0.654 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 116 | VAL | 0 | 0.001 | 0.016 | 18.473 | -0.236 | -0.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 117 | PRO | 0 | 0.017 | 0.003 | 19.081 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 118 | ARG | 1 | 0.731 | 0.830 | 20.548 | 14.086 | 14.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 119 | ILE | 0 | -0.037 | -0.005 | 21.500 | -0.567 | -0.567 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 120 | MET | 0 | -0.021 | 0.016 | 23.568 | 0.604 | 0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 121 | PHE | 0 | 0.052 | 0.005 | 25.149 | -0.421 | -0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 122 | VAL | 0 | -0.010 | -0.001 | 26.937 | 0.318 | 0.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 123 | ASP | -1 | -0.711 | -0.835 | 29.390 | -9.386 | -9.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 124 | PRO | 0 | -0.005 | 0.011 | 31.275 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 125 | SER | 0 | -0.090 | -0.079 | 32.237 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 126 | LEU | 0 | -0.030 | -0.022 | 30.372 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 127 | THR | 0 | -0.012 | 0.012 | 32.477 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 128 | VAL | 0 | 0.013 | -0.004 | 29.466 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 129 | ARG | 1 | 0.792 | 0.868 | 31.219 | 9.512 | 9.512 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 130 | ALA | 0 | 0.022 | 0.011 | 32.235 | -0.155 | -0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 131 | ASP | -1 | -0.794 | -0.862 | 33.487 | -8.961 | -8.961 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 132 | ILE | 0 | -0.082 | -0.026 | 30.729 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 133 | ALA | 0 | 0.037 | 0.027 | 30.792 | -0.370 | -0.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 134 | GLY | 0 | 0.044 | 0.026 | 30.092 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 135 | ARG | 1 | 0.814 | 0.877 | 31.040 | 10.056 | 10.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 136 | TYR | 0 | -0.054 | -0.026 | 28.756 | 0.411 | 0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 137 | SER | 0 | 0.032 | 0.008 | 32.850 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 138 | ASN | 0 | -0.037 | -0.015 | 33.470 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 139 | ARG | 1 | 0.944 | 0.962 | 25.704 | 11.291 | 11.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 140 | LEU | 0 | 0.054 | 0.044 | 29.365 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 141 | TYR | 0 | -0.002 | -0.023 | 27.097 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 142 | THR | 0 | -0.071 | -0.040 | 24.046 | -0.612 | -0.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 143 | TYR | 0 | 0.005 | -0.005 | 24.613 | 0.637 | 0.637 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 144 | GLU | -1 | -0.819 | -0.882 | 24.021 | -11.976 | -11.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 145 | PRO | 0 | 0.024 | -0.009 | 22.188 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 146 | ARG | 1 | 0.823 | 0.895 | 24.718 | 10.673 | 10.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 147 | ASP | -1 | -0.775 | -0.866 | 27.531 | -10.302 | -10.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 148 | LEU | 0 | 0.034 | 0.017 | 23.079 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 149 | PRO | 0 | 0.022 | 0.005 | 27.208 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 150 | LEU | 0 | 0.004 | 0.018 | 30.776 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 151 | LEU | 0 | 0.006 | -0.002 | 23.683 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 152 | ILE | 0 | -0.004 | 0.004 | 27.250 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 153 | GLU | -1 | -0.842 | -0.929 | 29.280 | -9.152 | -9.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 154 | ASN | 0 | -0.051 | -0.048 | 30.232 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 155 | MET | 0 | -0.024 | 0.000 | 24.421 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 156 | LYS | 1 | 0.848 | 0.900 | 29.469 | 9.898 | 9.898 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 157 | LYS | 1 | 0.772 | 0.896 | 32.815 | 9.172 | 9.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 158 | ALA | 0 | 0.007 | 0.000 | 30.180 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 159 | LEU | 0 | -0.020 | -0.021 | 29.214 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 160 | ARG | 1 | 0.878 | 0.962 | 32.817 | 8.931 | 8.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 161 | LEU | 0 | 0.026 | 0.018 | 33.322 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 162 | ILE | 0 | -0.031 | -0.018 | 36.350 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 163 | GLN | -1 | -1.008 | -0.990 | 38.781 | -7.640 | -7.640 | 0.000 | 0.000 | 0.000 | 0.000 |