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: G8MJ1
Calculation Name: 2JXP-A-Other547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2JXP
Chain ID: A
UniProt ID: Q82VF2
Base Structure: SolutionNMR
Registration Date: 2025-10-04
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 | 155 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1397722.428774 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1336772.200867 |
| FMO2-HF: Total energy | -60950.227907 |
| FMO2-MP2: Total energy | -61130.317485 |
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:MET)
Summations of interaction energy for
fragment #1(A:1:MET)
| 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. |
| 34.183 | 35.913 | -0.014 | -0.711 | -1.005 | 0 |
Interaction energy analysis for fragmet #1(A:1:MET)
| 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 | PHE | 0 | 0.015 | -0.001 | 3.859 | -1.268 | 0.462 | -0.014 | -0.711 | -1.005 | 0.000 |
| 4 | A | 4 | LYS | 1 | 0.966 | 0.981 | 5.360 | 40.182 | 40.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | LEU | 0 | 0.037 | 0.024 | 9.102 | 1.777 | 1.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | ARG | 1 | 0.960 | 0.973 | 12.061 | 15.723 | 15.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLY | 0 | 0.007 | 0.002 | 15.272 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | GLN | 0 | -0.048 | -0.011 | 16.894 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | VAL | 0 | -0.003 | -0.002 | 19.540 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | SER | 0 | -0.058 | -0.050 | 23.001 | 0.443 | 0.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLU | -1 | -0.826 | -0.876 | 20.392 | -14.589 | -14.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | LEU | 0 | 0.014 | 0.013 | 20.161 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | PRO | 0 | -0.009 | -0.001 | 17.133 | 0.189 | 0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | PHE | 0 | 0.037 | 0.019 | 19.201 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | GLU | -1 | -0.884 | -0.954 | 22.298 | -12.680 | -12.680 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | ARG | 1 | 0.888 | 0.969 | 23.974 | 11.756 | 11.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | VAL | 0 | 0.046 | 0.029 | 27.167 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | TYR | 0 | 0.017 | 0.014 | 29.577 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | ILE | 0 | 0.005 | 0.014 | 33.216 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | THR | 0 | -0.013 | -0.007 | 35.670 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | ALA | 0 | 0.044 | -0.006 | 38.795 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | PRO | 0 | -0.027 | 0.004 | 41.655 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ALA | 0 | 0.010 | -0.002 | 44.931 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | GLY | 0 | -0.010 | 0.011 | 44.764 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | LEU | 0 | 0.013 | 0.007 | 43.368 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | THR | 0 | 0.043 | 0.009 | 43.176 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | ILE | 0 | 0.026 | 0.014 | 38.335 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | GLY | 0 | 0.021 | 0.013 | 38.699 | -0.263 | -0.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | SER | 0 | 0.026 | 0.007 | 38.165 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | ASP | -1 | -0.981 | -0.985 | 38.255 | -8.024 | -8.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | LEU | 0 | 0.023 | -0.001 | 32.583 | -0.262 | -0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | GLU | -1 | -0.913 | -0.959 | 33.658 | -8.764 | -8.764 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | ARG | 1 | 0.925 | 0.967 | 33.629 | 7.679 | 7.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | VAL | 0 | 0.016 | 0.025 | 31.457 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | ILE | 0 | 0.026 | 0.009 | 28.530 | -0.373 | -0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | SER | 0 | -0.052 | -0.010 | 28.778 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | THR | 0 | -0.055 | -0.037 | 29.770 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | HIS | 0 | -0.036 | -0.005 | 27.437 | -0.219 | -0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | THR | 0 | -0.025 | -0.048 | 24.532 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | ARG | 1 | 0.901 | 0.933 | 19.904 | 15.445 | 15.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ALA | 0 | 0.008 | 0.018 | 23.754 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | LYS | 1 | 0.838 | 0.912 | 25.829 | 11.768 | 11.768 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | VAL | 0 | 0.034 | 0.026 | 29.253 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | VAL | 0 | -0.048 | -0.020 | 31.165 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ASN | 0 | -0.007 | -0.018 | 33.773 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | LYS | 1 | 0.862 | 0.910 | 36.065 | 8.683 | 8.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | ALA | 0 | 0.063 | 0.026 | 34.083 | -0.221 | -0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLU | -1 | -0.845 | -0.895 | 33.179 | -8.833 | -8.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | LYS | 1 | 0.854 | 0.924 | 26.206 | 11.371 | 11.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | SER | 0 | -0.051 | -0.035 | 29.567 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | GLU | -1 | -0.845 | -0.932 | 24.067 | -12.308 | -12.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ALA | 0 | -0.009 | 0.003 | 26.167 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | ILE | 0 | -0.043 | -0.013 | 28.108 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | ILE | 0 | -0.014 | 0.001 | 29.591 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | GLN | 0 | 0.037 | 0.009 | 33.006 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | ILE | 0 | -0.015 | -0.004 | 36.469 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | VAL | 0 | -0.051 | -0.027 | 39.055 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | HIS | 0 | 0.033 | 0.003 | 41.762 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ALA | 0 | 0.015 | -0.004 | 42.083 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ILE | 0 | 0.032 | 0.035 | 43.949 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ARG | 1 | 0.763 | 0.862 | 46.816 | 6.308 | 6.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | GLU | -1 | -0.893 | -0.943 | 48.320 | -5.995 | -5.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | LYS | 1 | 0.845 | 0.914 | 50.891 | 5.740 | 5.740 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ARG | 1 | 0.853 | 0.928 | 50.087 | 6.368 | 6.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | ILE | 0 | -0.001 | 0.004 | 55.154 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | LEU | 0 | -0.031 | -0.004 | 51.382 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | SER | 0 | 0.008 | 0.000 | 55.289 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | LEU | 0 | 0.032 | 0.008 | 57.709 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | SER | 0 | -0.011 | -0.013 | 61.463 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | GLU | -1 | -0.876 | -0.947 | 64.238 | -4.682 | -4.682 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | SER | 0 | -0.049 | -0.022 | 65.983 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | GLY | 0 | 0.009 | 0.005 | 66.196 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ARG | 1 | 0.758 | 0.865 | 62.555 | 5.014 | 5.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | VAL | 0 | 0.032 | 0.002 | 59.704 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | ARG | 1 | 0.828 | 0.919 | 55.911 | 5.603 | 5.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | GLU | -1 | -0.818 | -0.901 | 53.744 | -5.778 | -5.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | PHE | 0 | 0.013 | -0.008 | 54.461 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | GLU | -1 | -0.826 | -0.886 | 49.395 | -6.539 | -6.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | LEU | 0 | -0.067 | -0.034 | 48.761 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | VAL | 0 | 0.048 | 0.020 | 46.252 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | TYR | 0 | 0.000 | -0.009 | 41.254 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | ARG | 1 | 0.812 | 0.880 | 41.376 | 7.302 | 7.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | VAL | 0 | -0.001 | 0.006 | 38.697 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ALA | 0 | 0.032 | 0.009 | 38.805 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ALA | 0 | -0.002 | 0.003 | 35.619 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | ARG | 1 | 0.783 | 0.874 | 34.377 | 8.427 | 8.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | LEU | 0 | 0.011 | 0.014 | 27.306 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | LEU | 0 | -0.058 | -0.030 | 31.041 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | ASP | -1 | -0.784 | -0.899 | 28.531 | -10.988 | -10.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ALA | 0 | 0.002 | 0.005 | 28.588 | 0.341 | 0.341 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | HIS | 0 | -0.090 | -0.050 | 30.473 | 0.314 | 0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | ASN | 0 | -0.031 | -0.024 | 33.418 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | ALA | 0 | 0.073 | 0.052 | 32.141 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | GLU | -1 | -0.831 | -0.911 | 32.449 | -8.691 | -8.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | LEU | 0 | -0.006 | -0.005 | 28.127 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ALA | 0 | 0.015 | 0.014 | 28.636 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | SER | 0 | -0.014 | -0.004 | 30.772 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | LEU | 0 | -0.007 | 0.006 | 30.607 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | GLN | 0 | 0.008 | 0.015 | 32.099 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | GLU | -1 | -0.803 | -0.879 | 35.112 | -7.723 | -7.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | ILE | 0 | -0.004 | -0.007 | 35.924 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | ARG | 1 | 0.920 | 0.964 | 36.503 | 8.578 | 8.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | LEU | 0 | -0.002 | 0.007 | 38.739 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | THR | 0 | 0.055 | 0.028 | 42.227 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | ARG | 1 | 0.793 | 0.880 | 41.643 | 7.318 | 7.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ILE | 0 | 0.045 | 0.024 | 47.027 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | LEU | 0 | -0.012 | 0.001 | 50.007 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | PRO | 0 | 0.026 | 0.019 | 52.575 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | PHE | 0 | -0.008 | -0.015 | 55.527 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | LEU | 0 | -0.003 | -0.014 | 57.559 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ASP | -1 | -0.794 | -0.867 | 61.007 | -5.002 | -5.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | ALA | 0 | 0.019 | 0.003 | 64.243 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | GLN | 0 | -0.014 | 0.003 | 59.441 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | GLU | -1 | -0.880 | -0.945 | 59.867 | -5.106 | -5.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | LEU | 0 | 0.017 | 0.003 | 57.791 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | ALA | 0 | 0.039 | 0.016 | 55.546 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | LYS | 1 | 0.732 | 0.871 | 55.354 | 5.589 | 5.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | ALA | 0 | 0.010 | 0.012 | 56.437 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ALA | 0 | 0.012 | 0.030 | 52.312 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | GLU | -1 | -0.814 | -0.921 | 50.715 | -6.084 | -6.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | GLU | -1 | -0.745 | -0.870 | 50.175 | -6.274 | -6.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | GLU | -1 | -0.826 | -0.880 | 48.851 | -6.613 | -6.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | MET | 0 | -0.025 | -0.031 | 47.010 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | LEU | 0 | 0.005 | -0.007 | 45.544 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | TYR | 0 | 0.008 | 0.017 | 45.160 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | LYS | 1 | 0.854 | 0.898 | 43.957 | 6.717 | 6.717 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ASP | -1 | -0.873 | -0.908 | 40.708 | -8.025 | -8.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | MET | 0 | -0.019 | 0.003 | 40.236 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | GLN | 0 | -0.009 | -0.022 | 40.578 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | LYS | 1 | 0.931 | 0.972 | 36.815 | 8.014 | 8.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | ASP | -1 | -0.815 | -0.902 | 35.575 | -9.162 | -9.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | ALA | 0 | 0.033 | 0.012 | 35.465 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | VAL | 0 | 0.007 | 0.007 | 34.705 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | GLN | 0 | -0.019 | -0.024 | 31.099 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | GLN | 0 | -0.054 | -0.033 | 31.000 | -0.758 | -0.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | ILE | 0 | 0.028 | 0.020 | 30.989 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | LEU | 0 | -0.011 | 0.003 | 27.658 | -0.351 | -0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | ARG | 1 | 0.909 | 0.968 | 26.877 | 9.987 | 9.987 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | GLN | 0 | -0.022 | -0.021 | 26.349 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | VAL | 0 | 0.014 | -0.002 | 26.486 | -0.378 | -0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | SER | 0 | -0.040 | -0.041 | 22.920 | -0.482 | -0.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | ALA | 0 | 0.012 | 0.009 | 22.028 | -0.704 | -0.704 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | PHE | 0 | 0.034 | -0.010 | 22.246 | -0.419 | -0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | THR | 0 | -0.078 | -0.019 | 18.522 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | SER | 0 | -0.085 | -0.034 | 18.090 | -1.353 | -1.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | ALA | 0 | 0.011 | -0.007 | 19.047 | -0.243 | -0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | GLY | 0 | 0.014 | 0.028 | 22.060 | 0.451 | 0.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | LEU | 0 | -0.036 | -0.034 | 24.526 | 0.474 | 0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | GLU | -1 | -0.878 | -0.939 | 22.441 | -13.185 | -13.185 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | HIS | 0 | -0.087 | -0.046 | 26.709 | 0.412 | 0.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | HIS | 0 | -0.001 | 0.003 | 29.989 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | HIS | 0 | -0.042 | -0.026 | 31.899 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | HIS | 1 | 0.856 | 0.905 | 34.727 | 8.340 | 8.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | HIS | 0 | 0.023 | 0.024 | 37.225 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | HIS | -1 | -0.899 | -0.928 | 40.335 | -7.426 | -7.426 | 0.000 | 0.000 | 0.000 | 0.000 |