FMODB ID: JQM79
Calculation Name: 3VPR-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3VPR
Chain ID: A
UniProt ID: Q53WD9
Base Structure: X-ray
Registration Date: 2023-09-20
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 | 189 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -2041791.232199 |
|---|---|
| FMO2-HF: Nuclear repulsion | 1966877.006041 |
| FMO2-HF: Total energy | -74914.226158 |
| FMO2-MP2: Total energy | -75134.851269 |
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:VAL)
Summations of interaction energy for
fragment #1(A:1:VAL)
| 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. |
| -1.435 | 0.647 | 0.502 | -0.753 | -1.83 | 0 |
Interaction energy analysis for fragmet #1(A:1:VAL)
| 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 | THR | 0 | -0.039 | -0.027 | 2.711 | 0.557 | 2.532 | 0.502 | -0.715 | -1.762 | 0.000 |
| 4 | A | 4 | THR | 0 | -0.012 | -0.041 | 4.179 | 0.119 | 0.187 | 0.001 | -0.022 | -0.046 | 0.000 |
| 5 | A | 5 | ARG | 1 | 0.848 | 0.914 | 7.347 | 0.977 | 0.977 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | ASP | -1 | -0.781 | -0.892 | 4.632 | -3.951 | -3.912 | -0.001 | -0.016 | -0.022 | 0.000 |
| 7 | A | 7 | ARG | 1 | 0.946 | 0.984 | 6.829 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | ILE | 0 | -0.005 | -0.005 | 9.322 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 9 | LEU | 0 | -0.018 | -0.001 | 11.149 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 10 | GLU | -1 | -0.934 | -0.960 | 9.570 | -0.172 | -0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 11 | GLU | -1 | -0.923 | -0.977 | 12.263 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 12 | ALA | 0 | -0.015 | -0.006 | 14.841 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 13 | ALA | 0 | -0.003 | 0.000 | 15.202 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 14 | LYS | 1 | 0.942 | 0.972 | 13.811 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 15 | LEU | 0 | 0.070 | 0.044 | 18.134 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 16 | PHE | 0 | -0.032 | -0.036 | 19.699 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 17 | THR | 0 | -0.059 | -0.026 | 19.989 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 18 | GLU | -1 | -0.956 | -0.973 | 21.171 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 19 | LYS | 1 | 0.866 | 0.941 | 24.280 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 20 | GLY | 0 | 0.013 | 0.015 | 25.169 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 21 | TYR | 0 | -0.030 | -0.021 | 22.735 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 22 | GLU | -1 | -0.883 | -0.969 | 25.408 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 23 | ALA | 0 | -0.031 | 0.002 | 28.804 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 24 | THR | 0 | -0.006 | 0.006 | 22.575 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 25 | SER | 0 | -0.030 | -0.014 | 25.494 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 26 | VAL | 0 | 0.062 | 0.009 | 21.623 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 27 | GLN | 0 | -0.026 | -0.023 | 22.209 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 28 | ASP | -1 | -0.795 | -0.910 | 23.509 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 29 | LEU | 0 | 0.008 | 0.015 | 18.235 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 30 | ALA | 0 | -0.024 | -0.016 | 18.765 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 31 | GLN | 0 | -0.044 | -0.021 | 19.324 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 32 | ALA | 0 | -0.001 | 0.016 | 19.572 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 33 | LEU | 0 | -0.009 | -0.003 | 13.530 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 34 | GLY | 0 | -0.007 | 0.018 | 15.534 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 35 | LEU | 0 | -0.061 | -0.031 | 13.176 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 36 | SER | 0 | 0.044 | 0.016 | 17.687 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 37 | LYS | 1 | 0.998 | 0.970 | 19.308 | 0.116 | 0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 38 | ALA | 0 | -0.011 | 0.004 | 20.782 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 39 | ALA | 0 | 0.051 | 0.035 | 15.749 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 40 | LEU | 0 | 0.021 | 0.034 | 15.626 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 41 | TYR | 0 | -0.005 | -0.017 | 17.362 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 42 | HIS | 0 | 0.007 | 0.014 | 17.009 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 43 | HIS | 0 | -0.093 | -0.041 | 11.284 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 44 | PHE | 0 | 0.041 | 0.014 | 12.088 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 45 | GLY | 0 | 0.030 | 0.038 | 17.163 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 46 | SER | 0 | -0.054 | -0.049 | 20.409 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 47 | LYS | 1 | 0.916 | 0.958 | 20.479 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 48 | GLU | -1 | -0.780 | -0.883 | 21.390 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 49 | GLU | -1 | -0.820 | -0.914 | 17.911 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 50 | ILE | 0 | -0.024 | 0.001 | 16.266 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 51 | LEU | 0 | -0.021 | -0.005 | 17.675 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 52 | TYR | 0 | -0.002 | -0.008 | 19.647 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 53 | GLU | -1 | -0.798 | -0.921 | 13.930 | -0.697 | -0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 54 | ILE | 0 | -0.027 | 0.007 | 14.849 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 55 | SER | 0 | -0.019 | -0.025 | 15.921 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 56 | LEU | 0 | -0.035 | -0.017 | 15.923 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 57 | LEU | 0 | -0.018 | 0.013 | 9.817 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 58 | ALA | 0 | 0.025 | 0.015 | 13.769 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 59 | LEU | 0 | 0.017 | -0.014 | 15.930 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 60 | LYS | 1 | 0.922 | 0.961 | 14.881 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 61 | GLY | 0 | 0.028 | 0.017 | 14.102 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 62 | LEU | 0 | -0.009 | -0.006 | 14.779 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 63 | VAL | 0 | -0.021 | -0.022 | 18.305 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 64 | ALA | 0 | 0.002 | 0.008 | 15.891 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 65 | ALA | 0 | -0.041 | -0.027 | 17.702 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 66 | GLY | 0 | -0.005 | -0.011 | 18.822 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 67 | GLU | -1 | -0.912 | -0.967 | 19.877 | -0.173 | -0.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 68 | LYS | 1 | 0.911 | 0.955 | 15.665 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 69 | ALA | 0 | -0.021 | -0.007 | 21.953 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 70 | LEU | 0 | -0.040 | -0.009 | 25.206 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 71 | GLU | -1 | -0.923 | -0.956 | 24.297 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 72 | VAL | 0 | -0.088 | -0.026 | 26.406 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 73 | ALA | 0 | 0.014 | 0.003 | 28.853 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 74 | ASP | -1 | -0.840 | -0.941 | 32.541 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 75 | PRO | 0 | 0.059 | 0.028 | 32.582 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 76 | LYS | 1 | 0.961 | 0.983 | 32.992 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 77 | GLU | -1 | -0.824 | -0.889 | 29.299 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 78 | ALA | 0 | -0.002 | -0.007 | 28.442 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 79 | LEU | 0 | -0.003 | 0.002 | 28.012 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 80 | ARG | 1 | 0.813 | 0.871 | 27.388 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 81 | ARG | 1 | 0.947 | 0.973 | 21.925 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 82 | PHE | 0 | 0.021 | 0.026 | 23.906 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 83 | MET | 0 | -0.057 | -0.025 | 24.013 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 84 | GLU | -1 | -0.773 | -0.835 | 23.740 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 85 | ALA | 0 | -0.005 | 0.007 | 19.739 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 86 | HIS | 0 | 0.011 | 0.014 | 19.514 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 87 | ALA | 0 | 0.007 | -0.006 | 20.576 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 88 | ARG | 1 | 0.890 | 0.966 | 16.912 | -0.132 | -0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 89 | TYR | 0 | -0.010 | 0.011 | 12.743 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 90 | PHE | 0 | -0.036 | -0.031 | 16.407 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 91 | GLU | -1 | -0.894 | -0.963 | 18.415 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 92 | GLU | -1 | -0.952 | -0.974 | 13.497 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 93 | ASN | 0 | -0.051 | -0.023 | 11.967 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 94 | TYR | 0 | 0.055 | 0.030 | 14.767 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 95 | PRO | 0 | 0.050 | 0.009 | 15.275 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 96 | PHE | 0 | 0.041 | 0.020 | 11.149 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 97 | PHE | 0 | -0.005 | -0.005 | 16.813 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 98 | VAL | 0 | 0.005 | 0.018 | 19.909 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 99 | THR | 0 | -0.050 | -0.019 | 19.206 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 100 | MET | 0 | -0.014 | -0.007 | 19.896 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 101 | LEU | 0 | -0.053 | -0.021 | 21.757 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 102 | GLN | 0 | -0.039 | -0.028 | 23.891 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 103 | GLY | 0 | 0.032 | 0.011 | 24.725 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 104 | ILE | 0 | 0.038 | 0.040 | 25.743 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 105 | LYS | 1 | 0.909 | 0.924 | 27.152 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 106 | SER | 0 | -0.035 | -0.024 | 26.753 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 107 | LEU | 0 | -0.031 | 0.019 | 22.713 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 108 | SER | 0 | -0.015 | -0.002 | 26.176 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 109 | PRO | 0 | -0.012 | -0.033 | 27.978 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 110 | GLU | -1 | -0.896 | -0.945 | 26.446 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 111 | ASN | 0 | 0.008 | 0.001 | 23.539 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 112 | ARG | 1 | 0.883 | 0.940 | 24.534 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 113 | LEU | 0 | 0.005 | 0.011 | 26.750 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 114 | LYS | 1 | 0.971 | 0.975 | 22.336 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 115 | THR | 0 | 0.030 | 0.024 | 22.344 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 116 | ILE | 0 | -0.050 | -0.029 | 23.391 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 117 | ALA | 0 | 0.022 | 0.025 | 25.487 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 118 | LEU | 0 | -0.013 | -0.006 | 19.224 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 119 | ARG | 1 | 0.865 | 0.930 | 23.295 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 120 | ASP | -1 | -0.829 | -0.923 | 25.085 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 121 | ARG | 1 | 0.924 | 0.972 | 22.744 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 122 | HIS | 0 | 0.004 | -0.004 | 22.390 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 123 | GLU | -1 | -0.866 | -0.947 | 25.123 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 124 | GLU | -1 | -0.929 | -0.979 | 28.730 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 125 | ASN | 0 | 0.047 | 0.018 | 24.201 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 126 | LEU | 0 | -0.012 | 0.012 | 28.051 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 127 | ARG | 1 | 0.900 | 0.943 | 29.488 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 128 | ALA | 0 | -0.001 | 0.015 | 30.616 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 129 | ILE | 0 | -0.007 | 0.000 | 27.573 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 130 | LEU | 0 | -0.028 | -0.022 | 32.103 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 131 | ARG | 1 | 0.936 | 0.970 | 34.574 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 132 | ARG | 1 | 0.886 | 0.964 | 30.561 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 133 | GLY | 0 | 0.038 | 0.012 | 36.329 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 134 | VAL | 0 | -0.036 | -0.008 | 37.853 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 135 | GLU | -1 | -0.925 | -0.966 | 38.848 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 136 | GLN | 0 | -0.085 | -0.056 | 36.760 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 137 | GLY | 0 | 0.015 | 0.015 | 41.497 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 138 | VAL | 0 | -0.081 | -0.031 | 38.279 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 139 | PHE | 0 | -0.076 | -0.027 | 34.961 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 140 | ARG | 1 | 0.992 | 0.993 | 40.977 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 141 | GLU | -1 | -0.896 | -0.955 | 42.701 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 142 | VAL | 0 | -0.053 | -0.029 | 39.891 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 143 | ASP | -1 | -0.814 | -0.894 | 40.600 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 144 | VAL | 0 | 0.057 | 0.014 | 36.122 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 145 | ALA | 0 | -0.025 | -0.003 | 36.165 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 146 | LEU | 0 | -0.015 | -0.017 | 36.190 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 147 | ALA | 0 | 0.013 | 0.006 | 36.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 148 | GLY | 0 | 0.045 | 0.008 | 33.081 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 149 | ARG | 1 | 0.888 | 0.945 | 32.028 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 150 | ALA | 0 | 0.003 | 0.019 | 33.599 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 151 | VAL | 0 | 0.047 | 0.016 | 29.581 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 152 | LEU | 0 | 0.012 | 0.001 | 27.079 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 153 | SER | 0 | -0.091 | -0.045 | 29.209 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 154 | MET | 0 | -0.040 | -0.015 | 31.119 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 155 | LEU | 0 | 0.008 | 0.011 | 25.800 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 156 | ASN | 0 | 0.010 | -0.020 | 25.523 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 157 | TRP | 0 | 0.011 | 0.013 | 27.126 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 158 | MET | 0 | -0.014 | 0.001 | 25.686 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 159 | ILE | 0 | -0.024 | -0.011 | 23.522 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 160 | ARG | 1 | 0.859 | 0.924 | 25.829 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 161 | TRP | 0 | -0.021 | -0.001 | 29.093 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 162 | PHE | 0 | -0.046 | -0.006 | 22.365 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 163 | ARG | 1 | 0.934 | 0.963 | 25.936 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 164 | PRO | 0 | 0.018 | 0.002 | 21.010 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 165 | ASP | -1 | -0.976 | -0.967 | 23.045 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 166 | GLY | 0 | 0.005 | 0.003 | 25.353 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 167 | PRO | 0 | 0.017 | 0.002 | 25.683 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 168 | MET | 0 | -0.048 | -0.026 | 26.211 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 169 | ARG | 1 | 1.012 | 1.001 | 19.783 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 170 | ALA | 0 | 0.063 | 0.035 | 22.330 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 171 | GLU | -1 | -0.801 | -0.929 | 21.845 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 172 | GLU | -1 | -0.942 | -0.975 | 24.287 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 173 | VAL | 0 | -0.029 | -0.008 | 27.483 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 174 | ALA | 0 | 0.006 | -0.002 | 26.116 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 175 | ARG | 1 | 0.853 | 0.894 | 26.241 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 176 | ALA | 0 | -0.001 | 0.000 | 29.809 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 177 | TYR | 0 | 0.007 | -0.009 | 29.872 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 178 | HIS | 0 | -0.034 | -0.013 | 30.699 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 179 | ASP | -1 | -0.848 | -0.934 | 32.694 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 180 | LEU | 0 | -0.014 | -0.005 | 35.685 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 181 | ILE | 0 | -0.064 | -0.038 | 33.787 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 182 | LEU | 0 | -0.049 | -0.020 | 35.786 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 183 | ARG | 1 | 0.846 | 0.923 | 37.679 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 184 | GLY | 0 | 0.021 | 0.034 | 40.232 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 185 | LEU | 0 | -0.021 | -0.031 | 42.068 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 186 | GLU | -1 | -0.982 | -0.970 | 43.947 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 187 | ARG | 1 | 0.952 | 0.973 | 46.542 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 188 | GLY | 0 | 0.054 | 0.019 | 47.938 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 189 | SER | 0 | -0.047 | -0.013 | 45.872 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |