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: 1N6GZ
Calculation Name: 3BCV-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3BCV
Chain ID: A
UniProt ID: Q5LBM4
Base Structure: X-ray
Registration Date: 2023-09-22
Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 196 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2240992.99514 |
|---|---|
| FMO2-HF: Nuclear repulsion | 2161846.381178 |
| FMO2-HF: Total energy | -79146.613962 |
| FMO2-MP2: Total energy | -79373.116766 |
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:3:LEU)
Summations of interaction energy for
fragment #1(A:3:LEU)
| 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. |
| -0.89 | 0.856 | 0 | -0.719 | -1.026 | 0 |
Interaction energy analysis for fragmet #1(A:3:LEU)
| 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 | 5 | PRO | 0 | 0.015 | 0.016 | 3.514 | -1.589 | 0.015 | 0.001 | -0.714 | -0.891 | 0.000 |
| 4 | A | 6 | LYS | 1 | 0.889 | 0.947 | 5.462 | 0.622 | 0.622 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 7 | VAL | 0 | -0.006 | -0.014 | 7.503 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 8 | SER | 0 | -0.034 | -0.034 | 10.606 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | VAL | 0 | -0.005 | -0.010 | 12.281 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 10 | ILE | 0 | -0.042 | -0.006 | 15.591 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | VAL | 0 | 0.030 | 0.012 | 18.324 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | PRO | 0 | -0.053 | -0.010 | 21.423 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | ILE | 0 | 0.023 | -0.009 | 23.199 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | TYR | 0 | -0.003 | -0.020 | 26.836 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | ASN | 0 | -0.045 | -0.021 | 30.649 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | VAL | 0 | 0.036 | 0.012 | 28.349 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | GLU | -1 | -0.845 | -0.945 | 30.168 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | LYS | 1 | 0.880 | 0.940 | 31.119 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | TYR | 0 | -0.040 | -0.023 | 29.427 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 20 | LEU | 0 | 0.051 | 0.022 | 24.075 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | ASP | -1 | -0.831 | -0.904 | 24.845 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | GLN | 0 | -0.015 | -0.017 | 24.530 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | CYS | 0 | -0.027 | 0.008 | 23.316 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | VAL | 0 | 0.043 | 0.000 | 19.220 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | GLN | 0 | -0.014 | -0.005 | 19.569 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | ALA | 0 | -0.010 | 0.002 | 20.755 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | LEU | 0 | -0.043 | -0.031 | 16.850 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | LEU | 0 | -0.055 | -0.023 | 15.511 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | ALA | 0 | -0.036 | -0.005 | 16.445 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | GLN | 0 | -0.076 | -0.024 | 14.932 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | THR | 0 | 0.026 | 0.006 | 15.392 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | LEU | 0 | -0.119 | -0.044 | 10.454 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | SER | 0 | 0.016 | -0.002 | 7.233 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 34 | ASP | -1 | -0.862 | -0.939 | 4.724 | 0.666 | 0.808 | -0.001 | -0.005 | -0.135 | 0.000 |
| 33 | A | 35 | ILE | 0 | 0.063 | 0.042 | 6.881 | -0.368 | -0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | GLU | -1 | -0.792 | -0.857 | 9.057 | -0.374 | -0.374 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | ILE | 0 | 0.025 | 0.014 | 10.650 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | ILE | 0 | -0.028 | -0.008 | 14.019 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | LEU | 0 | 0.029 | 0.015 | 16.729 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | ILE | 0 | -0.028 | -0.016 | 20.094 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | ASP | -1 | -0.727 | -0.841 | 22.963 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | ASP | -1 | -0.797 | -0.883 | 26.253 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | GLU | -1 | -0.913 | -0.969 | 28.880 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | SER | 0 | -0.029 | -0.024 | 29.928 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 45 | PRO | 0 | -0.034 | -0.017 | 31.899 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | ASP | -1 | -0.785 | -0.858 | 32.275 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | ASN | 0 | -0.049 | -0.036 | 32.174 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | CYS | 0 | -0.020 | -0.005 | 28.016 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | PRO | 0 | -0.008 | 0.010 | 27.228 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | LYS | 1 | 1.023 | 0.988 | 26.656 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | ILE | 0 | 0.049 | 0.055 | 25.457 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | CYS | 0 | -0.039 | -0.024 | 22.931 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | ASP | -1 | -0.885 | -0.944 | 22.122 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 54 | ASP | -1 | -0.929 | -0.965 | 22.610 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 55 | TYR | 0 | -0.065 | -0.047 | 19.942 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | ALA | 0 | -0.015 | -0.020 | 18.107 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | ALA | 0 | -0.068 | -0.020 | 18.112 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | GLN | 0 | -0.081 | -0.050 | 19.649 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | TYR | 0 | -0.006 | 0.000 | 15.764 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | PRO | 0 | -0.012 | -0.004 | 11.711 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | ASN | 0 | -0.064 | -0.036 | 10.555 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | ILE | 0 | 0.024 | 0.018 | 11.994 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | LYS | 1 | 0.914 | 0.968 | 10.841 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | VAL | 0 | 0.038 | 0.018 | 15.989 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | ILE | 0 | -0.034 | -0.011 | 18.957 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | HIS | 1 | 0.762 | 0.864 | 22.065 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | LYS | 1 | 0.865 | 0.936 | 24.999 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | LYS | 1 | 0.961 | 0.989 | 27.916 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | ASN | 0 | 0.024 | 0.008 | 31.038 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | ALA | 0 | -0.120 | -0.072 | 30.312 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | GLY | 0 | -0.052 | -0.012 | 31.549 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | LEU | 0 | 0.078 | 0.019 | 28.042 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | GLY | 0 | 0.076 | 0.058 | 26.732 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | MET | 0 | -0.011 | -0.020 | 26.457 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | ALA | 0 | -0.045 | -0.018 | 25.269 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | CYS | 0 | 0.026 | 0.008 | 22.403 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | ASN | 0 | 0.039 | 0.012 | 21.423 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 78 | SER | 0 | 0.013 | 0.013 | 21.332 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | GLY | 0 | 0.032 | 0.002 | 18.882 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | LEU | 0 | -0.017 | -0.024 | 17.198 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 81 | ASP | -1 | -0.916 | -0.946 | 16.790 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 82 | VAL | 0 | -0.073 | -0.031 | 15.238 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | ALA | 0 | -0.033 | -0.008 | 13.226 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 84 | THR | 0 | -0.111 | -0.079 | 8.429 | -0.129 | -0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 85 | GLY | 0 | 0.005 | 0.010 | 8.041 | -0.274 | -0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 86 | GLU | -1 | -0.977 | -0.976 | 8.283 | -0.728 | -0.728 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | TYR | 0 | -0.073 | -0.052 | 9.915 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | VAL | 0 | -0.028 | -0.013 | 12.130 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | ALA | 0 | 0.039 | 0.006 | 14.838 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | PHE | 0 | 0.023 | 0.018 | 17.654 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | CYS | 0 | -0.020 | -0.006 | 20.457 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | ASP | -1 | -0.853 | -0.918 | 22.104 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | SER | 0 | 0.045 | -0.015 | 25.227 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | ASP | -1 | -1.064 | -1.026 | 26.374 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | ASP | -1 | -0.876 | -0.926 | 25.634 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | TYR | 0 | -0.060 | -0.029 | 24.277 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | VAL | 0 | -0.003 | -0.014 | 19.928 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | ASP | -1 | -0.824 | -0.925 | 22.546 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | SER | 0 | 0.031 | 0.007 | 19.528 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | ASP | -1 | -0.861 | -0.916 | 18.369 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | MET | 0 | -0.051 | -0.010 | 19.072 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | TYR | 0 | 0.044 | -0.004 | 14.593 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | MET | 0 | -0.019 | 0.023 | 13.137 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | THR | 0 | -0.010 | -0.007 | 15.740 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | MET | 0 | -0.007 | -0.009 | 17.672 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | TYR | 0 | 0.040 | 0.021 | 8.806 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | ASN | 0 | 0.001 | -0.024 | 14.714 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | VAL | 0 | -0.046 | -0.018 | 16.095 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | ALA | 0 | 0.019 | -0.010 | 15.687 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | GLN | 0 | 0.048 | 0.035 | 10.556 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | LYS | 1 | 0.861 | 0.957 | 15.421 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | TYR | 0 | -0.050 | -0.054 | 18.671 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | THR | 0 | -0.013 | 0.007 | 16.606 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | CYS | 0 | -0.083 | -0.014 | 18.212 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | ASP | -1 | -0.731 | -0.872 | 18.003 | -0.258 | -0.258 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | ALA | 0 | 0.011 | -0.005 | 19.703 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | VAL | 0 | -0.033 | -0.013 | 19.171 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | PHE | 0 | 0.034 | -0.001 | 21.653 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | THR | 0 | 0.002 | 0.014 | 24.699 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 140 | PHE | 0 | -0.007 | -0.009 | 24.736 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 141 | LYS | 1 | 0.924 | 0.969 | 28.639 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 142 | LEU | 0 | 0.022 | 0.013 | 24.737 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 143 | TYR | 0 | -0.016 | -0.006 | 27.137 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 144 | LYS | 1 | 0.961 | 0.971 | 26.671 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 145 | ASN | 0 | 0.054 | 0.038 | 26.958 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 146 | LYS | 1 | 1.030 | 0.999 | 26.825 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 147 | ASN | 0 | -0.079 | -0.020 | 29.789 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 148 | GLU | -1 | -0.840 | -0.944 | 31.189 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 149 | ILE | 0 | 0.004 | 0.008 | 26.730 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 150 | HIS | 0 | -0.008 | -0.011 | 31.257 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 151 | THR | 0 | -0.046 | -0.035 | 34.036 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 152 | LEU | 0 | -0.012 | 0.009 | 30.954 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 153 | LEU | 0 | 0.036 | 0.009 | 31.327 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 154 | LYS | 1 | 0.914 | 0.965 | 35.223 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 155 | ASP | -1 | -0.880 | -0.933 | 38.056 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 156 | LEU | 0 | -0.014 | -0.013 | 34.389 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 157 | ILE | 0 | -0.035 | -0.002 | 39.068 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 158 | ALA | 0 | 0.001 | 0.028 | 41.973 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 159 | SER | 0 | 0.020 | -0.005 | 44.430 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 160 | ASP | -1 | -0.868 | -0.949 | 45.292 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 161 | PRO | 0 | -0.016 | -0.009 | 44.569 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 162 | TYR | 0 | 0.059 | 0.031 | 43.417 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 163 | ALA | 0 | 0.074 | 0.056 | 41.365 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 164 | ARG | 1 | 0.792 | 0.882 | 39.675 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 165 | GLU | -1 | -0.979 | -0.993 | 38.844 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 166 | GLU | -1 | -0.924 | -0.960 | 37.194 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 167 | ARG | 1 | 0.878 | 0.933 | 34.262 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 168 | ALA | 0 | 0.007 | 0.007 | 34.000 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 169 | ILE | 0 | 0.012 | 0.008 | 33.719 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 170 | GLN | 0 | -0.055 | -0.027 | 31.004 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 171 | VAL | 0 | -0.060 | -0.043 | 29.710 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 172 | SER | 0 | -0.002 | 0.002 | 29.216 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 173 | ALA | 0 | -0.040 | -0.005 | 27.411 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 174 | LYS | 1 | 1.038 | 1.011 | 26.809 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 175 | VAL | 0 | 0.014 | 0.014 | 21.719 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 176 | VAL | 0 | 0.006 | 0.001 | 21.507 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 177 | LEU | 0 | -0.052 | -0.004 | 14.431 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 178 | TYR | 0 | 0.013 | -0.030 | 17.614 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 179 | ARG | 1 | 0.921 | 0.958 | 14.628 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 180 | ARG | 1 | 0.950 | 0.972 | 10.018 | 0.695 | 0.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 181 | ASN | 0 | -0.018 | -0.027 | 13.632 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 182 | LEU | 0 | -0.054 | -0.008 | 15.430 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 183 | ILE | 0 | 0.061 | 0.023 | 18.430 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 184 | GLU | -1 | -0.850 | -0.927 | 15.381 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 185 | LYS | 1 | 0.845 | 0.920 | 17.173 | 0.283 | 0.283 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 186 | LYS | 1 | 0.866 | 0.937 | 19.986 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 187 | HIS | 0 | -0.012 | 0.008 | 21.876 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 188 | LEU | 0 | -0.038 | 0.000 | 22.620 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 189 | ARG | 1 | 0.800 | 0.884 | 19.171 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 190 | PHE | 0 | 0.029 | 0.026 | 23.087 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 191 | VAL | 0 | -0.010 | 0.000 | 27.558 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 192 | SER | 0 | 0.035 | 0.002 | 31.154 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 193 | GLU | -1 | -0.714 | -0.876 | 31.615 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 194 | ARG | 1 | 0.759 | 0.870 | 34.071 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 195 | ILE | 0 | -0.070 | -0.021 | 35.597 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 196 | LEU | 0 | -0.001 | -0.024 | 34.672 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 197 | PRO | 0 | 0.034 | 0.020 | 34.860 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 198 | SER | 0 | -0.031 | -0.003 | 34.989 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 199 | GLU | -1 | -0.881 | -0.967 | 29.136 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 200 | ASP | -1 | -0.840 | -0.907 | 27.177 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 201 | LEU | 0 | -0.035 | -0.004 | 28.900 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 202 | ILE | 0 | -0.046 | -0.039 | 30.764 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 203 | PHE | 0 | 0.051 | 0.047 | 22.066 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 204 | ASN | 0 | 0.072 | 0.025 | 25.701 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 205 | VAL | 0 | -0.044 | -0.027 | 27.347 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 206 | ASP | -1 | -0.898 | -0.936 | 27.146 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 207 | VAL | 0 | -0.002 | 0.009 | 22.821 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 208 | LEU | 0 | -0.011 | 0.022 | 25.344 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 209 | ALA | 0 | -0.051 | -0.026 | 27.464 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 210 | ASN | 0 | -0.130 | -0.076 | 25.524 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 211 | SER | 0 | -0.049 | -0.046 | 23.822 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 212 | ASN | 0 | -0.153 | -0.092 | 23.318 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 213 | ILE | 0 | 0.008 | 0.010 | 21.450 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 214 | VAL | 0 | 0.034 | 0.029 | 22.859 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 215 | CYS | 0 | -0.036 | -0.018 | 22.729 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 216 | VAL | 0 | 0.006 | 0.019 | 24.674 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 217 | LEU | 0 | 0.002 | -0.014 | 21.995 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 218 | PRO | 0 | 0.006 | 0.015 | 26.277 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |