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: 245ZR
Calculation Name: 1JB7-B-Xray547
Preferred Name:
Target Type:
Ligand Name: chloride ion
Ligand 3-letter code: CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1JB7
Chain ID: B
UniProt ID: P29549
Base Structure: X-ray
Registration Date: 2025-10-03
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 | 216 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2405711.573287 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2321785.370633 |
| FMO2-HF: Total energy | -83926.202654 |
| FMO2-MP2: Total energy | -84177.473402 |
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:9:GLN)
Summations of interaction energy for
fragment #1(A:9:GLN)
| 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. |
| 36.696 | 38.434 | -0.01 | -0.598 | -1.13 | 0 |
Interaction energy analysis for fragmet #1(A:9:GLN)
| 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 | 11 | GLN | 0 | 0.031 | 0.023 | 3.824 | 5.240 | 6.874 | -0.009 | -0.596 | -1.029 | 0.000 |
| 4 | A | 12 | SER | 0 | -0.052 | -0.032 | 5.381 | 4.846 | 4.950 | -0.001 | -0.002 | -0.101 | 0.000 |
| 5 | A | 13 | ALA | 0 | 0.061 | 0.024 | 8.835 | -1.437 | -1.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 14 | PHE | 0 | 0.012 | -0.003 | 10.064 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 15 | LYS | 1 | 0.834 | 0.887 | 9.190 | 30.418 | 30.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 16 | GLN | 0 | -0.041 | -0.017 | 5.952 | -2.775 | -2.775 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 17 | LEU | 0 | -0.008 | 0.000 | 8.703 | 1.473 | 1.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 18 | TYR | 0 | 0.027 | 0.003 | 12.015 | 1.322 | 1.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 19 | THR | 0 | -0.008 | -0.017 | 10.012 | 1.450 | 1.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 20 | GLU | -1 | -0.814 | -0.893 | 8.551 | -27.863 | -27.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 21 | LEU | 0 | -0.026 | 0.004 | 12.247 | 1.283 | 1.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 22 | PHE | 0 | 0.004 | -0.010 | 15.540 | 1.062 | 1.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 23 | ASN | 0 | -0.004 | -0.011 | 11.919 | 1.971 | 1.971 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 24 | ASN | 0 | -0.066 | -0.026 | 13.702 | 1.084 | 1.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 25 | GLU | -1 | -0.847 | -0.923 | 17.222 | -12.607 | -12.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 26 | GLY | 0 | 0.004 | -0.003 | 19.258 | 0.784 | 0.784 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 27 | ASP | -1 | -0.845 | -0.895 | 20.326 | -12.985 | -12.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 28 | PHE | 0 | 0.038 | 0.005 | 17.236 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 29 | SER | 0 | -0.093 | -0.072 | 19.177 | -0.420 | -0.420 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 30 | LYS | 1 | 0.839 | 0.914 | 17.754 | 13.453 | 13.453 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 31 | VAL | 0 | -0.037 | 0.008 | 12.652 | -0.846 | -0.846 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 32 | SER | 0 | 0.009 | -0.029 | 10.745 | 1.095 | 1.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 33 | SER | 0 | 0.031 | 0.008 | 13.006 | -0.367 | -0.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 34 | ASN | 0 | 0.007 | 0.001 | 9.452 | 1.539 | 1.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 35 | LEU | 0 | -0.059 | -0.030 | 8.285 | -1.040 | -1.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 36 | LYS | 1 | 0.836 | 0.939 | 12.182 | 16.554 | 16.554 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 37 | LYS | 1 | 0.965 | 0.987 | 9.987 | 24.343 | 24.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 38 | PRO | 0 | 0.025 | -0.001 | 16.329 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 39 | LEU | 0 | -0.017 | 0.007 | 14.327 | -0.983 | -0.983 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 40 | LYS | 1 | 0.842 | 0.909 | 16.553 | 16.161 | 16.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 41 | CYS | 0 | -0.055 | -0.023 | 16.496 | -0.881 | -0.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 42 | TYR | 0 | -0.029 | -0.026 | 18.468 | 0.713 | 0.713 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 43 | VAL | 0 | -0.006 | -0.001 | 20.469 | -0.517 | -0.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 44 | LYS | 1 | 0.849 | 0.932 | 21.862 | 13.328 | 13.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 45 | GLU | -1 | -0.853 | -0.925 | 23.766 | -11.622 | -11.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 46 | SER | 0 | -0.042 | -0.026 | 26.745 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 47 | TYR | 0 | 0.067 | 0.028 | 29.472 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 48 | PRO | 0 | -0.012 | -0.006 | 32.134 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 49 | HIS | 0 | 0.019 | 0.005 | 28.329 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 50 | PHE | 0 | 0.012 | 0.005 | 25.064 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 51 | LEU | 0 | -0.046 | -0.024 | 23.136 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 52 | VAL | 0 | 0.020 | 0.006 | 19.628 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 53 | THR | 0 | -0.028 | -0.036 | 17.075 | -0.788 | -0.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 54 | ASP | -1 | -0.724 | -0.838 | 12.109 | -24.282 | -24.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 55 | GLY | 0 | 0.028 | 0.016 | 12.389 | -1.440 | -1.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 56 | TYR | 0 | -0.053 | -0.039 | 7.778 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 57 | PHE | 0 | -0.009 | -0.017 | 11.290 | 0.626 | 0.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 58 | PHE | 0 | 0.023 | 0.002 | 15.652 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 59 | VAL | 0 | -0.022 | -0.010 | 17.466 | -0.167 | -0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 60 | ALA | 0 | 0.059 | 0.033 | 20.370 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 61 | PRO | 0 | -0.092 | -0.019 | 22.745 | -0.283 | -0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 62 | TYR | 0 | -0.025 | -0.052 | 23.968 | 0.707 | 0.707 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 63 | PHE | 0 | 0.009 | 0.004 | 26.499 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 64 | THR | 0 | 0.032 | 0.031 | 28.807 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 65 | LYS | 1 | 0.970 | 0.981 | 31.139 | 7.992 | 7.992 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 66 | GLU | -1 | -0.850 | -0.943 | 32.799 | -8.839 | -8.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 67 | ALA | 0 | 0.009 | 0.019 | 29.070 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 68 | VAL | 0 | -0.002 | -0.011 | 31.071 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 69 | ASN | 0 | -0.021 | 0.001 | 33.134 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 70 | GLU | -1 | -0.789 | -0.856 | 30.207 | -10.038 | -10.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 71 | PHE | 0 | 0.010 | -0.004 | 28.882 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 72 | HIS | 1 | 0.843 | 0.890 | 32.704 | 8.773 | 8.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 73 | ALA | 0 | -0.010 | 0.011 | 36.329 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 74 | LYS | 1 | 0.839 | 0.911 | 30.958 | 9.827 | 9.827 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 75 | PHE | 0 | -0.036 | -0.027 | 30.228 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 76 | PRO | 0 | 0.060 | 0.030 | 35.214 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 77 | ASN | 0 | -0.045 | -0.017 | 37.652 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 78 | VAL | 0 | -0.048 | -0.024 | 31.945 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 79 | ASN | 0 | 0.028 | 0.028 | 35.389 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 80 | ILE | 0 | 0.000 | -0.026 | 30.138 | -0.278 | -0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 81 | VAL | 0 | 0.003 | -0.016 | 31.269 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 82 | ASP | -1 | -0.834 | -0.886 | 33.126 | -8.780 | -8.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 83 | LEU | 0 | -0.084 | -0.041 | 27.975 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 84 | THR | 0 | 0.027 | -0.007 | 27.623 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 85 | ASP | -1 | -0.801 | -0.844 | 25.617 | -11.429 | -11.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 86 | LYS | 1 | 0.930 | 0.979 | 26.191 | 10.121 | 10.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 87 | VAL | 0 | 0.008 | 0.005 | 20.604 | -0.540 | -0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 88 | ILE | 0 | -0.002 | 0.005 | 22.206 | 0.649 | 0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 89 | VAL | 0 | -0.009 | -0.012 | 20.012 | -0.867 | -0.867 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 90 | ILE | 0 | 0.021 | 0.013 | 20.121 | 0.752 | 0.752 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 91 | ASN | 0 | -0.012 | -0.021 | 20.439 | -1.001 | -1.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 92 | ASN | 0 | -0.004 | -0.002 | 22.050 | -0.495 | -0.495 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 93 | TRP | 0 | 0.009 | -0.008 | 15.355 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 94 | SER | 0 | 0.015 | 0.019 | 21.046 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 95 | LEU | 0 | -0.023 | -0.003 | 15.716 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 96 | GLU | -1 | -0.889 | -0.956 | 20.409 | -11.199 | -11.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 97 | LEU | 0 | 0.014 | 0.008 | 20.329 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 98 | ARG | 1 | 0.875 | 0.929 | 23.403 | 11.168 | 11.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 99 | ARG | 1 | 0.891 | 0.942 | 26.069 | 9.718 | 9.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 100 | VAL | 0 | -0.051 | -0.025 | 27.183 | 0.264 | 0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 101 | ASN | 0 | 0.038 | 0.009 | 29.970 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 102 | SER | 0 | -0.016 | -0.037 | 26.936 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 103 | ALA | 0 | -0.049 | -0.014 | 29.063 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 104 | GLU | -1 | -0.909 | -0.929 | 31.758 | -8.924 | -8.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 105 | VAL | 0 | -0.004 | -0.002 | 26.740 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 106 | PHE | 0 | 0.022 | 0.020 | 25.582 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 107 | THR | 0 | -0.050 | -0.023 | 23.271 | -0.491 | -0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 108 | SER | 0 | 0.001 | -0.005 | 23.305 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 109 | TYR | 0 | -0.024 | -0.035 | 21.204 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 110 | ALA | 0 | 0.006 | 0.005 | 23.795 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 111 | ASN | 0 | 0.027 | 0.010 | 25.954 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 112 | LEU | 0 | -0.017 | 0.001 | 23.333 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 113 | GLU | -1 | -0.717 | -0.832 | 22.919 | -12.639 | -12.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 114 | ALA | 0 | -0.028 | 0.003 | 18.814 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 115 | ARG | 1 | 0.839 | 0.910 | 20.799 | 11.317 | 11.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 116 | LEU | 0 | 0.039 | 0.023 | 18.548 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 117 | ILE | 0 | -0.011 | 0.004 | 21.160 | 0.516 | 0.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 118 | VAL | 0 | -0.015 | -0.012 | 23.271 | -0.379 | -0.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 119 | HIS | 0 | 0.018 | 0.000 | 24.961 | 0.815 | 0.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 120 | SER | 0 | -0.055 | -0.057 | 25.905 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 121 | PHE | 0 | -0.023 | -0.027 | 24.849 | -0.686 | -0.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 122 | LYS | 1 | 0.923 | 0.975 | 25.240 | 11.843 | 11.843 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 123 | PRO | 0 | 0.025 | 0.031 | 25.533 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 124 | ASN | 0 | -0.045 | -0.040 | 22.885 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 125 | LEU | 0 | 0.010 | -0.007 | 26.304 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 126 | GLN | 0 | -0.022 | -0.009 | 28.422 | 0.211 | 0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 127 | GLU | -1 | -0.774 | -0.844 | 21.004 | -13.984 | -13.984 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 128 | ARG | 1 | 0.797 | 0.859 | 23.230 | 11.851 | 11.851 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 129 | LEU | 0 | 0.009 | 0.007 | 16.789 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 130 | ASN | 0 | 0.005 | -0.007 | 15.353 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 131 | PRO | 0 | 0.019 | 0.011 | 17.341 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 132 | THR | 0 | -0.015 | 0.007 | 14.115 | -0.889 | -0.889 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 133 | ARG | 1 | 0.847 | 0.925 | 12.676 | 24.114 | 24.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 134 | TYR | 0 | 0.054 | 0.019 | 16.081 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 135 | PRO | 0 | -0.018 | 0.012 | 17.117 | -0.771 | -0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 136 | VAL | 0 | 0.032 | 0.002 | 16.689 | 1.032 | 1.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 137 | ASN | 0 | 0.020 | -0.003 | 18.145 | -1.199 | -1.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 138 | LEU | 0 | 0.036 | 0.030 | 13.619 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 139 | PHE | 0 | 0.013 | 0.011 | 17.194 | -0.639 | -0.639 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 140 | ARG | 1 | 0.797 | 0.873 | 19.132 | 14.513 | 14.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 141 | ASP | -1 | -0.800 | -0.879 | 13.221 | -24.679 | -24.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 142 | ASP | -1 | -0.891 | -0.931 | 14.966 | -18.283 | -18.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 143 | GLU | -1 | -0.794 | -0.891 | 9.156 | -33.240 | -33.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 144 | PHE | 0 | -0.022 | -0.005 | 13.083 | 0.464 | 0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 145 | LYS | 1 | 0.946 | 0.981 | 14.633 | 15.821 | 15.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 146 | THR | 0 | 0.001 | 0.007 | 15.095 | 1.256 | 1.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 147 | THR | 0 | -0.037 | -0.026 | 13.367 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 148 | ILE | 0 | -0.023 | -0.008 | 15.723 | 0.901 | 0.901 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 149 | GLN | 0 | -0.002 | -0.002 | 19.205 | 0.976 | 0.976 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 150 | HIS | 0 | 0.040 | 0.030 | 16.574 | 1.039 | 1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 151 | PHE | 0 | 0.014 | 0.019 | 19.167 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 152 | ARG | 1 | 0.914 | 0.942 | 20.623 | 12.607 | 12.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 153 | HIS | 0 | -0.027 | 0.000 | 22.256 | 0.693 | 0.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 154 | THR | 0 | -0.013 | -0.019 | 21.098 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 155 | ALA | 0 | -0.021 | -0.002 | 23.745 | 0.460 | 0.460 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 156 | LEU | 0 | 0.000 | 0.000 | 26.583 | 0.511 | 0.511 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 157 | GLN | 0 | 0.041 | 0.017 | 25.776 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 158 | ALA | 0 | 0.001 | 0.012 | 27.784 | 0.343 | 0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 159 | ALA | 0 | 0.006 | -0.001 | 29.504 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 160 | ILE | 0 | 0.015 | 0.010 | 31.120 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 161 | ASN | 0 | -0.039 | -0.027 | 30.653 | 0.513 | 0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 162 | LYS | 1 | 0.961 | 1.006 | 33.987 | 9.163 | 9.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 163 | THR | 0 | -0.068 | -0.047 | 35.843 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 164 | VAL | 0 | -0.013 | -0.015 | 37.149 | 0.296 | 0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 165 | LYS | 1 | 0.889 | 0.940 | 38.376 | 7.737 | 7.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 166 | GLY | 0 | -0.007 | -0.007 | 41.038 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 167 | ASP | -1 | -0.910 | -0.943 | 41.170 | -7.528 | -7.528 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 168 | ASN | 0 | -0.010 | 0.002 | 43.361 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 169 | LEU | 0 | -0.013 | -0.009 | 41.774 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 170 | VAL | 0 | -0.020 | -0.014 | 44.530 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 171 | ASP | -1 | -0.846 | -0.896 | 46.806 | -6.091 | -6.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 172 | ILE | 0 | 0.079 | 0.031 | 49.206 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 173 | SER | 0 | -0.042 | -0.042 | 50.615 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 174 | LYS | 1 | 0.917 | 0.956 | 50.637 | 6.244 | 6.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 175 | VAL | 0 | -0.019 | -0.005 | 47.372 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 176 | ALA | 0 | -0.001 | 0.011 | 50.733 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 177 | ASP | -1 | -0.902 | -0.965 | 53.276 | -5.405 | -5.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 178 | ALA | 0 | 0.012 | 0.000 | 52.882 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 179 | ALA | 0 | 0.004 | 0.012 | 54.988 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 180 | GLY | 0 | 0.021 | 0.015 | 57.927 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 181 | LYS | 1 | 0.791 | 0.897 | 55.306 | 5.746 | 5.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 182 | LYS | 1 | 0.967 | 0.987 | 52.094 | 6.023 | 6.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 183 | GLY | 0 | 0.026 | 0.014 | 51.171 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 184 | LYS | 1 | 0.918 | 0.953 | 49.737 | 6.099 | 6.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 185 | VAL | 0 | 0.047 | 0.004 | 44.280 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 186 | ASP | -1 | -0.882 | -0.942 | 44.297 | -6.835 | -6.835 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 187 | ALA | 0 | -0.023 | -0.009 | 44.945 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 188 | GLY | 0 | -0.003 | 0.007 | 42.603 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 189 | ILE | 0 | -0.061 | -0.025 | 40.001 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 190 | VAL | 0 | 0.019 | 0.016 | 38.482 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 191 | LYS | 1 | 0.908 | 0.956 | 38.164 | 7.699 | 7.699 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 192 | ALA | 0 | 0.035 | 0.010 | 33.520 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 193 | SER | 0 | 0.011 | 0.019 | 34.088 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 194 | ALA | 0 | 0.003 | 0.002 | 36.190 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 195 | SER | 0 | -0.005 | 0.001 | 35.216 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 196 | LYS | 1 | 0.954 | 0.964 | 37.613 | 8.110 | 8.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 197 | GLY | 0 | 0.021 | 0.011 | 39.172 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 198 | ASP | -1 | -0.936 | -0.971 | 38.659 | -8.204 | -8.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 199 | GLU | -1 | -0.865 | -0.907 | 31.693 | -10.146 | -10.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 200 | PHE | 0 | -0.056 | -0.024 | 28.911 | 0.164 | 0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 201 | SER | 0 | -0.039 | -0.049 | 31.445 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 202 | ASP | -1 | -0.905 | -0.949 | 32.136 | -9.485 | -9.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 203 | PHE | 0 | -0.002 | -0.013 | 25.356 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 204 | SER | 0 | 0.017 | 0.007 | 25.464 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 205 | PHE | 0 | -0.010 | 0.012 | 24.281 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 206 | LYS | 1 | 0.963 | 0.980 | 26.193 | 10.825 | 10.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 207 | GLU | -1 | -0.878 | -0.937 | 27.060 | -10.816 | -10.816 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 208 | GLY | 0 | -0.005 | 0.006 | 26.706 | 0.225 | 0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 209 | ASN | 0 | -0.033 | -0.030 | 27.563 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 210 | THR | 0 | 0.038 | 0.032 | 27.727 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 211 | ALA | 0 | -0.011 | 0.003 | 30.762 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 212 | THR | 0 | -0.058 | -0.053 | 29.908 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 213 | LEU | 0 | 0.005 | 0.003 | 32.092 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 214 | LYS | 1 | 0.956 | 0.983 | 32.587 | 8.128 | 8.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 215 | ILE | 0 | 0.012 | -0.007 | 30.973 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 216 | ALA | 0 | 0.030 | 0.013 | 33.839 | 0.110 | 0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 217 | ASP | -1 | -0.858 | -0.927 | 37.310 | -8.240 | -8.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 218 | ILE | 0 | -0.050 | -0.027 | 33.101 | 0.159 | 0.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 219 | PHE | 0 | 0.018 | 0.013 | 36.893 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 220 | VAL | 0 | 0.046 | 0.011 | 38.309 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 221 | GLN | 0 | -0.087 | -0.042 | 37.668 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 222 | GLU | -1 | -0.785 | -0.868 | 35.776 | -8.953 | -8.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 223 | LYS | 1 | 0.759 | 0.883 | 37.501 | 8.446 | 8.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 224 | GLY | -1 | -0.904 | -0.924 | 42.749 | -7.081 | -7.081 | 0.000 | 0.000 | 0.000 | 0.000 |