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: YM6J2
Calculation Name: 2K4M-A-Other549
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2K4M
Chain ID: A
UniProt ID: O27081
Base Structure: SolutionNMR
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 | 153 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -1454701.581517 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1394102.042511 |
| FMO2-HF: Total energy | -60599.539006 |
| FMO2-MP2: Total energy | -60775.667667 |
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. |
| 47.501 | 48.668 | -0.004 | -0.584 | -0.579 | 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 | SER | 0 | -0.014 | -0.026 | 3.837 | -2.908 | -1.741 | -0.004 | -0.584 | -0.579 | 0.000 |
| 4 | A | 4 | SER | 0 | -0.004 | 0.009 | 6.533 | 1.962 | 1.962 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | HIS | 0 | 0.003 | 0.005 | 8.875 | 3.517 | 3.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | HIS | 0 | 0.019 | 0.015 | 11.725 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | HIS | 0 | 0.015 | 0.009 | 14.150 | 1.777 | 1.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | HIS | 0 | 0.001 | 0.000 | 17.216 | 0.396 | 0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | HIS | 0 | 0.029 | 0.015 | 20.324 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | HIS | 0 | 0.005 | -0.007 | 22.251 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | SER | 0 | -0.031 | -0.014 | 26.059 | 0.319 | 0.319 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | SER | 0 | 0.010 | 0.008 | 29.160 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | GLY | 0 | 0.015 | 0.012 | 32.437 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | LEU | 0 | -0.040 | -0.018 | 33.174 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | VAL | 0 | 0.023 | 0.006 | 35.753 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | PRO | 0 | -0.016 | 0.007 | 38.533 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | ARG | 1 | 1.015 | 1.002 | 42.170 | 6.834 | 6.834 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | GLY | 0 | 0.032 | 0.015 | 44.023 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | SER | 0 | -0.014 | -0.008 | 42.547 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | HIS | 0 | 0.040 | 0.010 | 44.644 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | MET | 0 | 0.019 | 0.005 | 46.199 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | TRP | 0 | 0.019 | 0.013 | 42.885 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ASN | 0 | -0.033 | -0.009 | 40.808 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | ASP | -1 | -0.801 | -0.913 | 41.751 | -7.022 | -7.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | LEU | 0 | -0.037 | -0.005 | 41.519 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | ALA | 0 | 0.035 | 0.016 | 37.928 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | VAL | 0 | -0.003 | -0.006 | 38.146 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | TYR | 0 | -0.063 | -0.055 | 39.540 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | ILE | 0 | 0.030 | 0.010 | 35.715 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | ILE | 0 | -0.014 | 0.006 | 34.291 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ARG | 1 | 0.903 | 0.934 | 35.460 | 7.395 | 7.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | CYS | 0 | -0.097 | -0.037 | 37.953 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | SER | 0 | -0.048 | -0.031 | 32.688 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLY | 0 | 0.046 | 0.043 | 31.850 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | PRO | 0 | -0.045 | -0.049 | 26.659 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | GLY | 0 | -0.010 | 0.007 | 24.587 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | THR | 0 | 0.014 | 0.015 | 25.625 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ARG | 1 | 0.876 | 0.939 | 25.512 | 11.550 | 11.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | VAL | 0 | -0.014 | -0.007 | 28.749 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | VAL | 0 | -0.011 | -0.003 | 31.244 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | GLU | -1 | -0.725 | -0.815 | 33.632 | -8.574 | -8.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | VAL | 0 | -0.006 | -0.005 | 35.555 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | GLY | 0 | 0.048 | 0.027 | 38.248 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | ALA | 0 | -0.003 | 0.008 | 36.005 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLY | 0 | 0.013 | -0.006 | 38.032 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ARG | 1 | 0.904 | 0.951 | 38.166 | 7.278 | 7.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | PHE | 0 | -0.057 | -0.033 | 39.755 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | LEU | 0 | 0.057 | 0.034 | 33.763 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | TYR | 0 | 0.013 | 0.013 | 35.927 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | VAL | 0 | 0.005 | 0.003 | 37.353 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | SER | 0 | 0.037 | -0.012 | 32.790 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | ASP | -1 | -0.817 | -0.883 | 32.348 | -9.996 | -9.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | TYR | 0 | 0.013 | 0.005 | 32.962 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | ILE | 0 | 0.010 | -0.002 | 32.121 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | ARG | 1 | 0.841 | 0.912 | 28.382 | 10.346 | 10.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | LYS | 1 | 0.798 | 0.893 | 28.652 | 9.301 | 9.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | HIS | 0 | 0.007 | 0.014 | 30.938 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | SER | 0 | -0.014 | -0.018 | 29.579 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | LYS | 1 | 0.963 | 1.006 | 21.441 | 13.983 | 13.983 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | VAL | 0 | -0.004 | -0.009 | 25.517 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | ASP | -1 | -0.932 | -0.962 | 24.164 | -13.144 | -13.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | LEU | 0 | -0.040 | -0.021 | 26.217 | 0.331 | 0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | VAL | 0 | 0.018 | 0.011 | 27.621 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | LEU | 0 | 0.006 | 0.004 | 29.765 | 0.425 | 0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | THR | 0 | -0.027 | -0.027 | 31.811 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ASP | -1 | -0.817 | -0.933 | 34.324 | -7.915 | -7.915 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | ILE | 0 | 0.072 | 0.049 | 35.701 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | LYS | 1 | 0.884 | 0.940 | 36.446 | 8.103 | 8.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | PRO | 0 | 0.005 | 0.017 | 33.490 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | SER | 0 | -0.020 | -0.020 | 35.134 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | HIS | 0 | -0.017 | -0.009 | 33.249 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | GLY | 0 | 0.014 | 0.010 | 28.864 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | GLY | 0 | 0.012 | -0.006 | 27.351 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | ILE | 0 | -0.071 | -0.021 | 28.386 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | VAL | 0 | 0.001 | -0.001 | 27.964 | -0.174 | -0.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | ARG | 1 | 0.909 | 0.947 | 28.862 | 10.889 | 10.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | ASP | -1 | -0.779 | -0.874 | 32.352 | -9.645 | -9.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | ASP | -1 | -0.777 | -0.899 | 34.010 | -7.757 | -7.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | ILE | 0 | -0.048 | -0.034 | 37.244 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | THR | 0 | -0.053 | -0.024 | 39.897 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | SER | 0 | -0.037 | -0.018 | 39.373 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | PRO | 0 | -0.038 | 0.000 | 37.171 | -0.239 | -0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ARG | 1 | 0.927 | 0.942 | 31.127 | 9.911 | 9.911 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | MET | 0 | -0.027 | -0.016 | 33.101 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | GLU | -1 | -0.953 | -0.984 | 28.264 | -10.945 | -10.945 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | ILE | 0 | -0.013 | 0.004 | 29.140 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | TYR | 0 | 0.024 | 0.009 | 30.119 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ARG | 1 | 0.963 | 0.988 | 30.393 | 9.831 | 9.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | GLY | 0 | 0.016 | 0.002 | 28.424 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | ALA | 0 | -0.044 | -0.012 | 29.448 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | ALA | 0 | 0.031 | 0.021 | 31.562 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | LEU | 0 | -0.052 | -0.027 | 33.916 | 0.342 | 0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | ILE | 0 | 0.033 | 0.016 | 34.917 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | TYR | 0 | -0.040 | -0.062 | 35.303 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | SER | 0 | 0.031 | 0.011 | 38.921 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | ILE | 0 | -0.046 | -0.023 | 40.072 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ARG | 1 | 0.911 | 0.966 | 42.824 | 6.576 | 6.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | PRO | 0 | 0.007 | 0.011 | 44.588 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | PRO | 0 | 0.050 | 0.016 | 46.227 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | ALA | 0 | 0.055 | 0.030 | 49.049 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | GLU | -1 | -0.979 | -0.991 | 49.340 | -6.285 | -6.285 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | ILE | 0 | 0.018 | 0.006 | 43.648 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | HIS | 0 | 0.031 | 0.029 | 45.532 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | SER | 0 | 0.104 | 0.040 | 46.161 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | SER | 0 | -0.017 | -0.009 | 43.101 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | LEU | 0 | 0.012 | 0.005 | 40.913 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | MET | 0 | -0.018 | -0.007 | 41.816 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | ARG | 1 | 0.966 | 0.986 | 41.261 | 7.427 | 7.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | VAL | 0 | -0.029 | -0.012 | 37.170 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | ALA | 0 | 0.013 | 0.001 | 38.562 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ASP | -1 | -0.833 | -0.911 | 39.489 | -7.329 | -7.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | ALA | 0 | -0.033 | -0.004 | 38.616 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | VAL | 0 | -0.086 | -0.052 | 34.349 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | GLY | 0 | 0.004 | 0.019 | 35.430 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ALA | 0 | -0.017 | 0.010 | 35.585 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | ARG | 1 | 0.841 | 0.901 | 37.427 | 7.857 | 7.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | LEU | 0 | 0.047 | 0.026 | 39.362 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | ILE | 0 | -0.050 | -0.036 | 41.030 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ILE | 0 | 0.050 | 0.021 | 42.755 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | LYS | 1 | 0.852 | 0.930 | 45.003 | 6.784 | 6.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | PRO | 0 | 0.030 | 0.029 | 46.858 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | LEU | 0 | -0.018 | -0.024 | 50.202 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | THR | 0 | -0.039 | -0.025 | 52.865 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | GLY | 0 | 0.038 | 0.023 | 55.129 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | GLU | -1 | -0.939 | -0.962 | 53.986 | -5.855 | -5.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | ASP | -1 | -0.885 | -0.941 | 55.034 | -5.868 | -5.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ILE | 0 | -0.016 | -0.020 | 49.397 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | VAL | 0 | -0.038 | -0.017 | 52.839 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | THR | 0 | -0.010 | -0.014 | 51.041 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | GLU | -1 | -0.889 | -0.936 | 52.848 | -5.922 | -5.922 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | ARG | 1 | 0.925 | 0.955 | 53.483 | 5.321 | 5.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | LYS | 1 | 0.904 | 0.960 | 48.981 | 6.464 | 6.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | MET | 0 | 0.007 | 0.011 | 46.092 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | LYS | 1 | 0.885 | 0.938 | 48.283 | 6.718 | 6.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | LEU | 0 | 0.010 | 0.008 | 50.074 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | VAL | 0 | -0.054 | -0.026 | 47.019 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | ASN | 0 | 0.014 | -0.009 | 50.362 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | TYR | 0 | 0.017 | 0.016 | 43.517 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | GLY | 0 | 0.084 | 0.043 | 48.331 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | ARG | 1 | 0.868 | 0.938 | 49.389 | 6.039 | 6.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | THR | 0 | -0.055 | -0.036 | 46.491 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | TYR | 0 | 0.011 | -0.002 | 49.674 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | PHE | 0 | -0.041 | -0.025 | 45.147 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | TYR | 0 | 0.084 | 0.044 | 48.183 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | GLU | -1 | -0.759 | -0.843 | 44.752 | -7.231 | -7.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | TYR | 0 | -0.011 | -0.037 | 44.206 | 0.262 | 0.262 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | ILE | 0 | -0.027 | -0.013 | 42.381 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | ALA | 0 | 0.030 | 0.039 | 40.484 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | GLU | -1 | -0.939 | -0.957 | 41.610 | -6.948 | -6.948 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | VAL | 0 | -0.013 | -0.013 | 37.962 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | ARG | 1 | 0.812 | 0.894 | 39.696 | 7.663 | 7.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | SER | 0 | 0.021 | 0.004 | 40.684 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | ARG | 0 | 0.033 | 0.032 | 37.881 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |