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: 64L9Z
Calculation Name: 1JEB-A-Xray547
Preferred Name:
Target Type:
Ligand Name: protoporphyrin ix containing fe | carbon monoxide | acetyl group
Ligand 3-letter code: HEM | CMO | ACE
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1JEB
Chain ID: A
UniProt ID: P02008
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 | 141 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1258635.683986 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1205172.241813 |
| FMO2-HF: Total energy | -53463.442173 |
| FMO2-MP2: Total energy | -53622.646645 |
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:SER)
Summations of interaction energy for
fragment #1(A:1:SER)
| 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. |
| 3.797 | 5.876 | -0.007 | -0.757 | -1.315 | 0 |
Interaction energy analysis for fragmet #1(A:1:SER)
| 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 | THR | 0 | 0.024 | -0.010 | 3.835 | 4.405 | 5.588 | -0.015 | -0.444 | -0.723 | 0.000 |
| 127 | A | 127 | LYS | 1 | 0.836 | 0.901 | 3.494 | 51.439 | 52.203 | 0.009 | -0.290 | -0.483 | 0.000 |
| 131 | A | 131 | VAL | 0 | -0.052 | -0.026 | 4.075 | -0.702 | -0.570 | -0.001 | -0.023 | -0.109 | 0.000 |
| 4 | A | 4 | LYS | 1 | 0.987 | 0.982 | 6.438 | 22.536 | 22.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | THR | 0 | 0.063 | 0.032 | 9.564 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | GLU | -1 | -0.697 | -0.801 | 6.234 | -46.117 | -46.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | ARG | 1 | 0.829 | 0.890 | 6.881 | 36.009 | 36.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | THR | 0 | -0.050 | -0.031 | 9.452 | 2.441 | 2.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ILE | 0 | 0.053 | 0.039 | 12.454 | 1.619 | 1.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ILE | 0 | -0.012 | 0.006 | 8.311 | 1.277 | 1.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | VAL | 0 | 0.021 | -0.001 | 12.361 | 1.633 | 1.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | SER | 0 | -0.033 | -0.034 | 14.610 | 1.642 | 1.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | MET | 0 | -0.032 | -0.006 | 15.637 | 1.469 | 1.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | TRP | 0 | 0.042 | 0.039 | 15.517 | 0.889 | 0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | ALA | 0 | 0.009 | 0.027 | 17.446 | 0.855 | 0.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | LYS | 1 | 0.851 | 0.924 | 20.480 | 15.043 | 15.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ILE | 0 | 0.000 | -0.007 | 17.013 | 0.587 | 0.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | SER | 0 | -0.049 | -0.043 | 20.759 | 0.809 | 0.809 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | THR | 0 | -0.005 | 0.001 | 22.210 | 0.647 | 0.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | GLN | 0 | -0.005 | -0.013 | 24.469 | 0.290 | 0.290 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ALA | 0 | 0.053 | 0.041 | 22.932 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | ASP | -1 | -0.750 | -0.857 | 24.007 | -11.088 | -11.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | THR | 0 | -0.078 | -0.030 | 26.976 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ILE | 0 | 0.043 | 0.036 | 21.096 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | GLY | 0 | 0.038 | 0.021 | 23.165 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | THR | 0 | -0.045 | -0.046 | 24.079 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | GLU | -1 | -0.772 | -0.858 | 25.924 | -11.829 | -11.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | THR | 0 | -0.014 | -0.025 | 20.612 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | LEU | 0 | -0.020 | -0.006 | 23.795 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | GLU | -1 | -0.915 | -0.959 | 25.893 | -9.826 | -9.826 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ARG | 1 | 0.842 | 0.901 | 24.544 | 12.233 | 12.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | LEU | 0 | 0.043 | 0.024 | 22.197 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | PHE | 0 | -0.018 | -0.025 | 25.301 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | LEU | 0 | -0.039 | -0.016 | 28.703 | 0.392 | 0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | SER | 0 | -0.036 | -0.027 | 26.023 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | HIS | 0 | 0.020 | 0.005 | 23.260 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | PRO | 0 | 0.009 | 0.010 | 27.088 | -0.122 | -0.122 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | GLN | 0 | 0.004 | -0.002 | 24.581 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | THR | 0 | 0.002 | -0.004 | 24.227 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | LYS | 1 | 0.968 | 0.982 | 26.965 | 9.467 | 9.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | THR | 0 | -0.055 | -0.029 | 29.447 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | TYR | 0 | 0.006 | 0.018 | 25.542 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | PHE | 0 | -0.063 | -0.033 | 25.385 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | PRO | 0 | 0.027 | 0.017 | 31.148 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | HIS | 0 | -0.008 | -0.001 | 30.737 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | PHE | 0 | -0.052 | -0.034 | 29.707 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ASP | -1 | -0.809 | -0.900 | 34.716 | -8.348 | -8.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | LEU | 0 | -0.048 | -0.018 | 31.133 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | HIS | 0 | -0.014 | 0.010 | 34.389 | -0.150 | -0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | PRO | 0 | 0.022 | -0.010 | 34.866 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | GLY | 0 | -0.002 | 0.009 | 34.479 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | SER | 0 | -0.027 | -0.013 | 34.285 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ALA | 0 | 0.043 | 0.009 | 33.879 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | GLN | 0 | -0.022 | -0.008 | 33.027 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | LEU | 0 | 0.019 | 0.014 | 29.363 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ARG | 1 | 0.874 | 0.933 | 29.002 | 9.676 | 9.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | ALA | 0 | 0.004 | -0.003 | 28.919 | -0.377 | -0.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | HIS | 0 | -0.007 | -0.013 | 24.473 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | GLY | 0 | 0.063 | 0.022 | 24.935 | -0.570 | -0.570 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | SER | 0 | -0.050 | -0.040 | 23.977 | -0.670 | -0.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | LYS | 1 | 0.912 | 0.959 | 23.686 | 11.155 | 11.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | VAL | 0 | -0.013 | 0.005 | 19.699 | -0.634 | -0.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | VAL | 0 | 0.015 | 0.010 | 19.233 | -0.954 | -0.954 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ALA | 0 | -0.005 | 0.001 | 19.165 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | ALA | 0 | 0.033 | 0.018 | 17.914 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | VAL | 0 | -0.021 | -0.013 | 14.265 | -1.313 | -1.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | GLY | 0 | 0.042 | -0.002 | 14.546 | -1.302 | -1.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | ASP | -1 | -0.928 | -0.965 | 15.843 | -16.700 | -16.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ALA | 0 | -0.015 | -0.009 | 11.303 | -0.941 | -0.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | VAL | 0 | -0.031 | -0.018 | 10.898 | -2.407 | -2.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | LYS | 1 | 0.915 | 0.957 | 12.368 | 14.997 | 14.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | SER | 0 | -0.032 | -0.015 | 12.352 | 0.675 | 0.675 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ILE | 0 | -0.021 | -0.007 | 7.095 | -2.235 | -2.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | ASP | -1 | -0.852 | -0.908 | 6.790 | -37.680 | -37.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | ASP | -1 | -0.895 | -0.942 | 8.502 | -25.998 | -25.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | ILE | 0 | 0.008 | 0.002 | 6.775 | 2.057 | 2.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | GLY | 0 | 0.030 | 0.019 | 10.085 | 1.659 | 1.659 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | GLY | 0 | 0.017 | -0.004 | 11.806 | 1.889 | 1.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ALA | 0 | -0.067 | -0.025 | 13.396 | 1.446 | 1.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | LEU | 0 | -0.014 | -0.009 | 12.547 | 1.377 | 1.377 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | SER | 0 | 0.044 | 0.046 | 15.513 | 0.890 | 0.890 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | LYS | 1 | 1.035 | 1.010 | 17.219 | 13.747 | 13.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | LEU | 0 | -0.012 | -0.001 | 17.957 | 0.755 | 0.755 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | SER | 0 | 0.018 | 0.007 | 16.192 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | GLU | -1 | -0.907 | -0.949 | 18.213 | -13.940 | -13.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | LEU | 0 | -0.027 | -0.013 | 21.668 | 0.580 | 0.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | HIS | 0 | -0.036 | -0.051 | 19.799 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ALA | 0 | 0.019 | 0.028 | 19.900 | 0.336 | 0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | TYR | 0 | 0.019 | -0.008 | 21.962 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ILE | 0 | -0.052 | -0.016 | 25.269 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | LEU | 0 | -0.055 | -0.037 | 24.053 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ARG | 1 | 0.914 | 0.982 | 24.321 | 11.063 | 11.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | VAL | 0 | 0.002 | 0.001 | 21.315 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ASP | -1 | -0.817 | -0.895 | 21.285 | -14.662 | -14.662 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | PRO | 0 | 0.054 | 0.001 | 16.774 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | VAL | 0 | -0.005 | 0.008 | 17.166 | -1.196 | -1.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ASN | 0 | 0.040 | 0.017 | 18.949 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | PHE | 0 | 0.030 | 0.018 | 15.437 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | LYS | 1 | 0.889 | 0.957 | 12.791 | 20.007 | 20.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | LEU | 0 | -0.010 | 0.008 | 16.357 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | LEU | 0 | 0.036 | 0.021 | 17.589 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | SER | 0 | 0.001 | -0.019 | 14.048 | -0.392 | -0.392 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | HIS | 0 | 0.020 | 0.013 | 16.058 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | CYS | 0 | -0.052 | -0.014 | 18.206 | 0.613 | 0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | LEU | 0 | 0.011 | 0.023 | 16.006 | 0.499 | 0.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | LEU | 0 | 0.011 | -0.003 | 13.626 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | VAL | 0 | -0.018 | -0.007 | 17.753 | 0.478 | 0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | THR | 0 | -0.038 | -0.020 | 21.380 | 0.744 | 0.744 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | LEU | 0 | -0.035 | -0.030 | 16.502 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | ALA | 0 | -0.025 | -0.007 | 20.381 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ALA | 0 | -0.032 | -0.018 | 21.679 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | ARG | 1 | 0.837 | 0.921 | 23.839 | 12.381 | 12.381 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | PHE | 0 | -0.010 | -0.015 | 20.675 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | PRO | 0 | 0.037 | 0.019 | 22.307 | -0.622 | -0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ALA | 0 | -0.026 | -0.010 | 23.761 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | ASP | -1 | -0.825 | -0.906 | 19.601 | -14.708 | -14.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | PHE | 0 | -0.028 | -0.010 | 16.274 | -1.249 | -1.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | THR | 0 | 0.050 | 0.021 | 17.467 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ALA | 0 | 0.032 | 0.007 | 16.408 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | GLU | -1 | -0.941 | -0.969 | 13.000 | -21.539 | -21.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ALA | 0 | -0.002 | 0.001 | 12.475 | -2.302 | -2.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | HIS | 0 | 0.016 | 0.008 | 13.273 | -1.652 | -1.652 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | ALA | 0 | 0.031 | 0.014 | 10.135 | -1.130 | -1.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ALA | 0 | -0.028 | -0.014 | 8.569 | -3.297 | -3.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | TRP | 0 | 0.014 | -0.010 | 8.619 | -3.131 | -3.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | ASP | -1 | -0.899 | -0.938 | 10.636 | -26.077 | -26.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | PHE | 0 | -0.024 | -0.021 | 6.201 | -3.951 | -3.951 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | LEU | 0 | 0.018 | 0.007 | 7.643 | 0.525 | 0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | SER | 0 | 0.003 | 0.010 | 7.493 | 2.503 | 2.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | VAL | 0 | 0.022 | 0.011 | 7.177 | 2.551 | 2.551 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | SER | 0 | -0.040 | -0.034 | 10.754 | 2.636 | 2.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | SER | 0 | -0.055 | -0.002 | 8.927 | 2.824 | 2.824 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | VAL | 0 | 0.068 | 0.046 | 9.641 | 1.608 | 1.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | LEU | 0 | -0.051 | -0.032 | 12.265 | 1.903 | 1.903 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | THR | 0 | -0.035 | -0.024 | 14.053 | 1.238 | 1.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | GLU | -1 | -0.863 | -0.935 | 13.072 | -21.370 | -21.370 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | LYS | 1 | 0.800 | 0.895 | 15.186 | 17.955 | 17.955 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | TYR | 0 | -0.107 | -0.063 | 18.176 | 1.110 | 1.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | ARG | 0 | -0.068 | -0.022 | 12.164 | 4.754 | 4.754 | 0.000 | 0.000 | 0.000 | 0.000 |