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: 199VZ
Calculation Name: 2PQ0-B-Xray547
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2PQ0
Chain ID: B
UniProt ID: Q5L139
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 | 257 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3497187.942443 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3394489.167434 |
| FMO2-HF: Total energy | -102698.775009 |
| FMO2-MP2: Total energy | -102998.301599 |
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. |
| -70.53 | -68.444 | -0.026 | -0.837 | -1.223 | 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 | ARG | 1 | 0.900 | 0.955 | 3.830 | 28.387 | 30.144 | -0.024 | -0.816 | -0.917 | 0.000 |
| 4 | A | 4 | LYS | 1 | 0.997 | 1.008 | 3.931 | 38.408 | 38.567 | -0.001 | -0.014 | -0.144 | 0.000 |
| 201 | A | 201 | ASP | -1 | -0.910 | -0.942 | 4.989 | -50.520 | -50.350 | -0.001 | -0.007 | -0.162 | 0.000 |
| 5 | A | 5 | ILE | 0 | -0.028 | -0.013 | 8.393 | 1.612 | 1.612 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | VAL | 0 | -0.004 | 0.009 | 12.124 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | PHE | 0 | 0.009 | -0.001 | 15.142 | 0.773 | 0.773 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | PHE | 0 | 0.010 | -0.002 | 17.939 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | ASP | -1 | -0.753 | -0.862 | 21.913 | -11.181 | -11.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | ILE | 0 | -0.042 | -0.045 | 25.487 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | ASP | -1 | -0.822 | -0.910 | 28.244 | -9.454 | -9.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | GLY | 0 | 0.028 | 0.032 | 29.914 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | THR | 0 | -0.052 | -0.034 | 24.011 | -0.301 | -0.301 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | LEU | 0 | -0.031 | -0.020 | 22.570 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | LEU | 0 | -0.058 | -0.029 | 26.120 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | ASP | -1 | -0.789 | -0.901 | 29.867 | -8.972 | -8.972 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | GLU | -1 | -0.931 | -0.962 | 32.134 | -8.087 | -8.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | GLN | 0 | -0.073 | -0.046 | 35.490 | 0.295 | 0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | LYS | 1 | 0.871 | 0.946 | 33.852 | 8.820 | 8.820 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | GLN | 0 | -0.048 | -0.024 | 33.473 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | LEU | 0 | 0.031 | 0.012 | 26.194 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | PRO | 0 | 0.006 | 0.010 | 26.795 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | LEU | 0 | 0.048 | 0.012 | 26.686 | -0.376 | -0.376 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | SER | 0 | 0.003 | -0.010 | 23.754 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | THR | 0 | 0.005 | -0.001 | 22.352 | -0.645 | -0.645 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | ILE | 0 | 0.014 | 0.007 | 22.142 | -0.538 | -0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | GLU | -1 | -0.828 | -0.904 | 20.674 | -13.749 | -13.749 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | ALA | 0 | -0.007 | -0.001 | 18.348 | -0.677 | -0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | VAL | 0 | 0.027 | 0.019 | 17.235 | -0.975 | -0.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | ARG | 1 | 0.860 | 0.916 | 17.700 | 12.546 | 12.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | ARG | 1 | 0.861 | 0.916 | 13.820 | 15.847 | 15.847 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | LEU | 0 | 0.030 | 0.028 | 12.560 | -1.106 | -1.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | LYS | 1 | 0.912 | 0.957 | 12.627 | 14.052 | 14.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLN | 0 | -0.059 | -0.028 | 13.793 | -0.660 | -0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | SER | 0 | -0.043 | -0.024 | 9.593 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | GLY | 0 | -0.025 | -0.004 | 8.845 | -2.510 | -2.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | VAL | 0 | -0.046 | -0.013 | 8.578 | -2.282 | -2.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | TYR | 0 | 0.014 | 0.003 | 10.518 | 1.733 | 1.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | VAL | 0 | 0.009 | -0.005 | 13.304 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | ALA | 0 | 0.016 | 0.005 | 16.534 | 0.523 | 0.523 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | ILE | 0 | -0.014 | 0.002 | 19.387 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | ALA | 0 | 0.008 | -0.001 | 21.249 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | THR | 0 | -0.006 | -0.007 | 23.294 | 0.447 | 0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | GLY | 0 | 0.070 | 0.018 | 27.066 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | ARG | 1 | 0.809 | 0.905 | 30.314 | 10.006 | 10.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | ALA | 0 | 0.105 | 0.047 | 30.604 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | PRO | 0 | -0.004 | 0.010 | 29.609 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | PHE | 0 | 0.052 | 0.027 | 30.969 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | MET | 0 | -0.052 | -0.012 | 33.594 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | PHE | 0 | 0.018 | -0.002 | 26.088 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | GLU | -1 | -0.864 | -0.922 | 29.704 | -9.925 | -9.925 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | HIS | 0 | 0.005 | 0.005 | 30.110 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | VAL | 0 | 0.063 | 0.028 | 27.003 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | ARG | 1 | 0.826 | 0.922 | 25.478 | 10.974 | 10.974 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | LYS | 1 | 0.858 | 0.925 | 25.839 | 9.236 | 9.236 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | GLN | 0 | -0.023 | -0.013 | 28.071 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | LEU | 0 | 0.002 | 0.009 | 22.979 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | GLY | 0 | 0.011 | 0.014 | 22.474 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | ILE | 0 | -0.068 | -0.028 | 20.444 | -0.684 | -0.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | ASP | -1 | -0.852 | -0.936 | 20.599 | -14.452 | -14.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | SER | 0 | -0.004 | 0.002 | 18.964 | -0.162 | -0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | PHE | 0 | -0.042 | -0.047 | 21.026 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | VAL | 0 | 0.011 | 0.021 | 20.792 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | SER | 0 | -0.027 | -0.035 | 23.512 | 0.393 | 0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | PHE | 0 | 0.021 | -0.007 | 27.356 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | ASN | 0 | 0.009 | -0.002 | 28.116 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | GLY | 0 | 0.033 | 0.029 | 25.006 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | GLN | 0 | -0.051 | -0.023 | 25.752 | -0.435 | -0.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | TYR | 0 | -0.009 | -0.006 | 27.406 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | VAL | 0 | -0.003 | 0.020 | 20.862 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | VAL | 0 | 0.018 | 0.011 | 23.050 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | PHE | 0 | 0.016 | -0.009 | 14.828 | -0.505 | -0.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | GLU | -1 | -0.895 | -0.948 | 16.037 | -18.758 | -18.758 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | GLY | 0 | -0.004 | -0.001 | 20.446 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | ASN | 0 | -0.063 | -0.024 | 22.537 | 1.156 | 1.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | VAL | 0 | -0.030 | -0.016 | 23.219 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | LEU | 0 | -0.023 | -0.003 | 17.590 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | TYR | 0 | -0.030 | -0.049 | 22.058 | -0.340 | -0.340 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | LYS | 1 | 0.898 | 0.960 | 23.914 | 10.657 | 10.657 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | GLN | 0 | 0.027 | 0.036 | 27.656 | -0.306 | -0.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | PRO | 0 | -0.014 | -0.008 | 29.895 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | LEU | 0 | 0.005 | 0.009 | 33.690 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | ARG | 1 | 0.874 | 0.917 | 36.277 | 8.220 | 8.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | ARG | 1 | 0.948 | 0.971 | 38.587 | 7.732 | 7.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | GLU | -1 | -0.889 | -0.929 | 41.689 | -7.406 | -7.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | LYS | 1 | 0.876 | 0.934 | 40.889 | 7.600 | 7.600 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | VAL | 0 | 0.044 | 0.028 | 40.222 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ARG | 1 | 0.809 | 0.893 | 43.070 | 6.995 | 6.995 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | ALA | 0 | 0.006 | 0.014 | 46.306 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | LEU | 0 | 0.043 | 0.027 | 42.705 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | THR | 0 | 0.004 | -0.024 | 45.951 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | GLU | -1 | -0.946 | -0.979 | 48.107 | -6.081 | -6.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | GLU | -1 | -0.885 | -0.913 | 49.488 | -6.399 | -6.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | ALA | 0 | 0.023 | 0.020 | 48.570 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | HIS | 0 | -0.055 | -0.035 | 50.714 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | LYS | 1 | 0.864 | 0.921 | 53.403 | 6.082 | 6.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | ASN | 0 | -0.015 | -0.003 | 52.010 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | GLY | 0 | -0.015 | 0.011 | 55.006 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | HIS | 0 | -0.016 | -0.001 | 49.733 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | PRO | 0 | -0.028 | -0.004 | 49.250 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | LEU | 0 | 0.033 | 0.000 | 43.630 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | VAL | 0 | -0.044 | -0.016 | 41.657 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | PHE | 0 | 0.017 | 0.014 | 40.957 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | MET | 0 | 0.006 | -0.009 | 36.815 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | ASP | -1 | -0.711 | -0.835 | 35.782 | -8.647 | -8.647 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | ALA | 0 | 0.017 | -0.003 | 31.953 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | GLU | -1 | -0.933 | -0.966 | 33.632 | -9.380 | -9.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | LYS | 1 | 0.875 | 0.935 | 36.233 | 8.042 | 8.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | MET | 0 | 0.023 | 0.029 | 38.739 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | ARG | 1 | 0.864 | 0.935 | 41.138 | 7.396 | 7.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ALA | 0 | 0.059 | 0.038 | 44.607 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | SER | 0 | 0.026 | 0.010 | 47.238 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | ILE | 0 | 0.021 | 0.009 | 49.312 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | GLY | 0 | -0.017 | -0.018 | 51.212 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | ASP | -1 | -0.866 | -0.922 | 53.026 | -5.694 | -5.694 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | HIS | 0 | 0.068 | 0.044 | 51.482 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | PRO | 0 | 0.024 | 0.001 | 51.892 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | HIS | 0 | 0.043 | 0.015 | 49.463 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ILE | 0 | -0.002 | 0.033 | 46.581 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | HIS | 0 | -0.038 | -0.043 | 47.453 | -0.252 | -0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | VAL | 0 | -0.018 | -0.009 | 48.570 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | SER | 0 | -0.021 | -0.018 | 44.565 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | MET | 0 | 0.021 | 0.014 | 40.950 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | ALA | 0 | 0.039 | 0.028 | 43.666 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | SER | 0 | -0.098 | -0.061 | 43.470 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | LEU | 0 | 0.005 | -0.003 | 38.546 | -0.147 | -0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | LYS | 1 | 0.867 | 0.938 | 40.200 | 7.306 | 7.306 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | PHE | 0 | 0.005 | 0.000 | 37.849 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | ALA | 0 | 0.016 | 0.008 | 43.281 | 0.140 | 0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | HIS | 0 | 0.003 | -0.005 | 45.595 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | PRO | 0 | -0.021 | -0.005 | 43.854 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | PRO | 0 | -0.003 | -0.002 | 45.616 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | VAL | 0 | 0.001 | 0.004 | 47.666 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | ASP | -1 | -0.883 | -0.956 | 47.254 | -6.766 | -6.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | PRO | 0 | -0.008 | -0.013 | 47.854 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | LEU | 0 | 0.008 | 0.007 | 48.015 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | TYR | 0 | -0.059 | -0.044 | 40.428 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | TYR | 0 | 0.002 | -0.018 | 41.952 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | GLU | -1 | -0.784 | -0.856 | 42.528 | -7.049 | -7.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | ASN | 0 | -0.074 | -0.041 | 43.628 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | LYS | 1 | 0.886 | 0.956 | 39.026 | 8.077 | 8.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | ASP | -1 | -0.870 | -0.931 | 34.443 | -9.229 | -9.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | ILE | 0 | -0.062 | -0.025 | 36.572 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | TYR | 0 | 0.015 | -0.003 | 31.230 | -0.183 | -0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | GLN | 0 | -0.004 | -0.005 | 33.013 | -0.520 | -0.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | ALA | 0 | -0.020 | -0.014 | 35.585 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | LEU | 0 | -0.022 | 0.013 | 38.910 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | LEU | 0 | 0.037 | 0.010 | 41.490 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | PHE | 0 | -0.043 | -0.030 | 44.067 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | CYS | 0 | 0.005 | 0.013 | 47.204 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | ARG | 1 | 0.944 | 0.973 | 47.753 | 6.033 | 6.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | ALA | 0 | 0.042 | 0.024 | 46.872 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | GLU | -1 | -0.902 | -0.976 | 47.934 | -6.310 | -6.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | GLU | -1 | -0.853 | -0.910 | 50.247 | -6.042 | -6.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | GLU | -1 | -0.823 | -0.899 | 43.967 | -7.317 | -7.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | GLU | -1 | -0.828 | -0.899 | 46.705 | -6.643 | -6.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | PRO | 0 | 0.003 | -0.006 | 47.327 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | TYR | 0 | 0.030 | 0.001 | 45.235 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | VAL | 0 | -0.028 | -0.016 | 41.873 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | ARG | 1 | 0.788 | 0.879 | 43.143 | 6.399 | 6.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | ASN | 0 | -0.058 | -0.038 | 45.589 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | TYR | 0 | -0.089 | -0.063 | 42.063 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | PRO | 0 | 0.049 | 0.037 | 40.047 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | GLU | -1 | -0.872 | -0.945 | 37.223 | -8.042 | -8.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | PHE | 0 | -0.044 | -0.027 | 36.510 | -0.272 | -0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | ARG | 1 | 0.865 | 0.929 | 34.243 | 8.941 | 8.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | PHE | 0 | 0.071 | 0.040 | 36.754 | -0.121 | -0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | VAL | 0 | 0.012 | 0.009 | 34.415 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | ARG | 1 | 0.733 | 0.861 | 37.849 | 7.182 | 7.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | TRP | 0 | -0.005 | -0.004 | 38.174 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | HIS | 0 | 0.022 | 0.011 | 40.142 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | ASP | -1 | -0.880 | -0.934 | 43.844 | -6.679 | -6.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | VAL | 0 | -0.076 | -0.049 | 47.181 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | SER | 0 | -0.001 | -0.010 | 43.528 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | THR | 0 | -0.003 | -0.015 | 40.238 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | ASP | -1 | -0.840 | -0.910 | 36.334 | -8.724 | -8.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | VAL | 0 | -0.008 | -0.008 | 38.310 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | LEU | 0 | 0.016 | 0.007 | 31.738 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | PRO | 0 | 0.004 | 0.006 | 31.242 | 0.287 | 0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | ALA | 0 | -0.033 | -0.020 | 32.658 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | GLY | 0 | -0.006 | -0.008 | 29.682 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | GLY | 0 | -0.018 | 0.004 | 27.875 | -0.442 | -0.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | SER | 0 | -0.023 | -0.031 | 25.536 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | LYS | 1 | 0.818 | 0.882 | 24.543 | 11.941 | 11.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | ALA | 0 | 0.011 | 0.013 | 21.326 | -0.650 | -0.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | GLU | -1 | -0.799 | -0.878 | 20.483 | -14.549 | -14.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | GLY | 0 | -0.007 | -0.020 | 21.233 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | ILE | 0 | -0.022 | -0.011 | 16.829 | -0.550 | -0.550 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | ARG | 1 | 0.762 | 0.866 | 16.735 | 14.231 | 14.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 190 | MET | 0 | -0.024 | -0.008 | 16.724 | -1.081 | -1.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 191 | MET | 0 | -0.001 | 0.002 | 15.821 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 192 | ILE | 0 | -0.005 | -0.014 | 12.057 | -0.780 | -0.780 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 193 | GLU | -1 | -0.857 | -0.909 | 12.285 | -19.054 | -19.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 194 | LYS | 1 | 0.828 | 0.917 | 14.093 | 16.055 | 16.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 195 | LEU | 0 | -0.040 | -0.012 | 12.221 | -0.320 | -0.320 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 196 | GLY | 0 | -0.023 | 0.008 | 9.761 | -2.066 | -2.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 197 | ILE | 0 | -0.078 | -0.039 | 7.533 | -5.019 | -5.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 198 | ASP | -1 | -0.878 | -0.934 | 5.259 | -41.190 | -41.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 199 | LYS | 1 | 0.896 | 0.923 | 7.960 | 19.027 | 19.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 200 | LYS | 1 | 0.946 | 0.973 | 6.904 | 35.791 | 35.791 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 202 | VAL | 0 | -0.043 | -0.024 | 8.124 | 1.180 | 1.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 203 | TYR | 0 | 0.041 | 0.012 | 9.372 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 204 | ALA | 0 | -0.007 | -0.006 | 14.514 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 205 | PHE | 0 | 0.007 | 0.000 | 16.548 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 206 | GLY | 0 | 0.027 | 0.002 | 21.157 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 207 | ASP | -1 | -0.918 | -0.981 | 24.889 | -10.200 | -10.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 208 | GLY | 0 | 0.089 | 0.047 | 28.366 | 0.361 | 0.361 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 209 | LEU | 0 | 0.021 | -0.011 | 29.310 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 210 | ASN | 0 | -0.008 | -0.004 | 29.702 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 211 | ASP | -1 | -0.744 | -0.874 | 25.170 | -12.222 | -12.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 212 | ILE | 0 | 0.010 | 0.014 | 24.803 | -0.534 | -0.534 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 213 | GLU | -1 | -0.813 | -0.894 | 24.006 | -12.731 | -12.731 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 214 | MET | 0 | -0.031 | -0.012 | 21.093 | -0.638 | -0.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 215 | LEU | 0 | -0.059 | -0.037 | 20.300 | -0.931 | -0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 216 | SER | 0 | 0.004 | 0.006 | 20.160 | -0.471 | -0.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 217 | PHE | 0 | -0.009 | 0.004 | 16.187 | -0.531 | -0.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 218 | VAL | 0 | -0.049 | -0.029 | 15.376 | -1.113 | -1.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 219 | GLY | 0 | 0.002 | 0.011 | 12.890 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 220 | THR | 0 | -0.065 | -0.038 | 13.955 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 221 | GLY | 0 | 0.045 | 0.025 | 15.826 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 222 | VAL | 0 | -0.059 | -0.036 | 17.909 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 223 | ALA | 0 | 0.037 | 0.025 | 20.729 | 0.272 | 0.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 224 | MET | 0 | -0.040 | -0.014 | 24.476 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 225 | GLY | 0 | 0.015 | 0.001 | 26.100 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 226 | ASN | 0 | -0.053 | -0.040 | 28.443 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 227 | ALA | 0 | 0.036 | 0.055 | 28.175 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 228 | HIS | 0 | 0.034 | 0.013 | 30.257 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 229 | GLU | -1 | -0.913 | -0.967 | 30.786 | -9.230 | -9.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 230 | GLU | -1 | -0.811 | -0.875 | 30.962 | -9.831 | -9.831 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 231 | VAL | 0 | -0.046 | -0.023 | 26.578 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 232 | LYS | 1 | 0.847 | 0.911 | 26.334 | 9.607 | 9.607 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 233 | ARG | 1 | 0.780 | 0.866 | 26.548 | 9.553 | 9.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 234 | VAL | 0 | -0.061 | -0.028 | 24.392 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 235 | ALA | 0 | -0.017 | 0.005 | 22.076 | -0.614 | -0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 236 | ASP | -1 | -0.841 | -0.905 | 18.321 | -16.136 | -16.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 237 | PHE | 0 | -0.055 | -0.034 | 18.780 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 238 | VAL | 0 | 0.025 | 0.015 | 20.828 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 239 | THR | 0 | -0.040 | -0.032 | 21.588 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 240 | LYS | 1 | 0.915 | 0.964 | 23.546 | 11.498 | 11.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 241 | PRO | 0 | 0.033 | 0.011 | 26.339 | -0.268 | -0.268 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 242 | VAL | 0 | 0.053 | 0.038 | 27.325 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 243 | ASP | -1 | -0.841 | -0.912 | 28.353 | -9.258 | -9.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 244 | LYS | 1 | 0.786 | 0.871 | 29.114 | 9.196 | 9.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 245 | GLU | -1 | -0.855 | -0.925 | 24.628 | -11.135 | -11.135 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 246 | GLY | 0 | 0.002 | 0.025 | 23.488 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 247 | ILE | 0 | 0.056 | 0.035 | 19.692 | -0.525 | -0.525 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 248 | TRP | 0 | 0.000 | 0.005 | 19.164 | -0.906 | -0.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 249 | TYR | 0 | 0.005 | -0.011 | 18.863 | -0.446 | -0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 250 | GLY | 0 | 0.058 | 0.024 | 19.080 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 251 | LEU | 0 | -0.002 | -0.006 | 14.397 | -0.750 | -0.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 252 | LYS | 1 | 0.901 | 0.966 | 14.307 | 13.478 | 13.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 253 | GLN | 0 | -0.037 | -0.021 | 15.442 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 254 | LEU | 0 | -0.013 | 0.001 | 12.997 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 255 | GLN | 0 | -0.085 | -0.035 | 10.780 | -0.904 | -0.904 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 256 | LEU | 0 | -0.026 | -0.015 | 8.811 | -1.728 | -1.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 257 | ILE | -1 | -0.907 | -0.926 | 11.023 | -17.014 | -17.014 | 0.000 | 0.000 | 0.000 | 0.000 |