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: 94772
Calculation Name: 2IM5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2IM5
Chain ID: A
UniProt ID: Q7MXV0
Base Structure: X-ray
Registration Date: 2023-06-22
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 | OptAll |
| 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 | 389 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -7266958.222505 |
|---|---|
| FMO2-HF: Nuclear repulsion | 7109813.353295 |
| FMO2-HF: Total energy | -157144.86921 |
| FMO2-MP2: Total energy | -157605.549159 |
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:ILE)
Summations of interaction energy for
fragment #1(A:3:ILE)
| 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. |
| -51.236 | -37.695 | 25.518 | -15.094 | -23.968 | -0.108 |
Interaction energy analysis for fragmet #1(A:3:ILE)
| 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 | ARG | 1 | 0.893 | 0.943 | 2.847 | -15.223 | -10.702 | 0.340 | -2.290 | -2.572 | 0.028 |
| 4 | A | 6 | SER | 0 | 0.003 | -0.005 | 6.108 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 7 | ILE | 0 | 0.008 | 0.005 | 8.358 | -0.204 | -0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 8 | LEU | 0 | -0.011 | -0.007 | 10.947 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 9 | ASP | -1 | -0.755 | -0.848 | 4.798 | -0.622 | -0.586 | -0.001 | -0.006 | -0.029 | 0.000 |
| 8 | A | 10 | THR | 0 | 0.036 | -0.015 | 7.321 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 11 | ASP | -1 | -0.721 | -0.804 | 9.826 | -0.271 | -0.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 12 | LEU | 0 | 0.038 | 0.017 | 12.998 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 13 | TYR | 0 | -0.047 | -0.045 | 15.549 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 14 | LYS | 1 | 0.729 | 0.879 | 12.856 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 15 | PHE | 0 | 0.057 | 0.025 | 13.117 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 16 | THR | 0 | 0.044 | 0.024 | 17.744 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 17 | THR | 0 | -0.045 | -0.042 | 19.976 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 18 | GLY | 0 | 0.037 | 0.029 | 19.409 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 19 | TYR | 0 | 0.010 | -0.005 | 20.298 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 20 | ALA | 0 | 0.013 | 0.005 | 23.201 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 21 | TYR | 0 | -0.063 | -0.073 | 20.581 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 22 | ALA | 0 | -0.002 | -0.005 | 23.598 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 23 | LYS | 1 | 0.840 | 0.934 | 25.509 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 24 | LEU | 0 | -0.044 | -0.016 | 28.565 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 25 | PHE | 0 | -0.037 | -0.015 | 27.357 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 26 | PRO | 0 | 0.024 | 0.018 | 26.625 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 27 | ARG | 1 | 0.902 | 0.941 | 27.652 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 28 | ALA | 0 | 0.031 | 0.029 | 26.805 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 29 | TYR | 0 | -0.039 | -0.013 | 24.614 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 30 | GLY | 0 | 0.011 | -0.004 | 22.870 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 31 | GLU | -1 | -0.758 | -0.865 | 21.159 | -0.237 | -0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 32 | PHE | 0 | -0.011 | -0.005 | 16.767 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 33 | ARG | 1 | 0.893 | 0.945 | 17.671 | 0.202 | 0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 34 | PHE | 0 | 0.001 | -0.003 | 11.482 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 35 | ILE | 0 | -0.012 | -0.021 | 15.911 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 36 | ASP | -1 | -0.727 | -0.871 | 14.762 | -0.396 | -0.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 37 | ARG | 1 | 0.787 | 0.894 | 16.338 | 0.305 | 0.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 38 | ASN | 0 | -0.020 | -0.011 | 16.929 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 39 | ARG | 1 | 0.840 | 0.927 | 19.078 | 0.250 | 0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 40 | GLN | 0 | 0.070 | 0.040 | 14.434 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 41 | GLY | 0 | -0.002 | 0.010 | 17.819 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 42 | PHE | 0 | -0.036 | -0.027 | 11.076 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 43 | THR | 0 | 0.018 | -0.015 | 14.447 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 44 | GLU | -1 | -0.763 | -0.903 | 13.727 | -0.485 | -0.485 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 45 | GLU | -1 | -0.881 | -0.903 | 12.110 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 46 | PHE | 0 | 0.002 | 0.010 | 7.412 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 47 | ALA | 0 | 0.027 | 0.015 | 8.930 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 48 | GLU | -1 | -0.770 | -0.854 | 10.314 | -0.630 | -0.630 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 49 | LEU | 0 | -0.014 | -0.003 | 6.191 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 50 | VAL | 0 | 0.012 | 0.003 | 5.789 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 51 | ARG | 1 | 0.719 | 0.817 | 6.831 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 52 | GLY | 0 | -0.032 | -0.013 | 7.749 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 53 | GLU | -1 | -0.808 | -0.917 | 1.988 | -24.461 | -23.562 | 16.335 | -8.451 | -8.783 | -0.110 |
| 52 | A | 54 | ILE | 0 | -0.022 | -0.013 | 5.299 | 0.402 | 0.423 | -0.001 | -0.002 | -0.018 | 0.000 |
| 53 | A | 55 | ARG | 1 | 0.824 | 0.880 | 8.149 | 0.865 | 0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 56 | ALA | 0 | -0.006 | 0.007 | 4.871 | 0.278 | 0.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 57 | MET | 0 | -0.016 | -0.006 | 5.907 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 58 | ALA | 0 | -0.013 | 0.006 | 7.532 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 59 | ALA | 0 | -0.042 | -0.019 | 8.853 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 60 | LEU | 0 | -0.067 | -0.017 | 7.013 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 61 | SER | 0 | -0.009 | -0.021 | 10.436 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 62 | LEU | 0 | -0.029 | 0.003 | 13.907 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 63 | THR | 0 | 0.019 | -0.020 | 14.452 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 64 | ARG | 1 | 0.787 | 0.838 | 17.091 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 65 | ASP | -1 | -0.822 | -0.907 | 18.097 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 66 | GLU | -1 | -0.770 | -0.840 | 12.880 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 67 | LYS | 1 | 0.763 | 0.863 | 17.640 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 68 | GLU | -1 | -0.838 | -0.913 | 20.550 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 69 | PHE | 0 | 0.012 | 0.011 | 17.540 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 70 | LEU | 0 | -0.003 | -0.006 | 17.404 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 71 | GLN | 0 | -0.055 | -0.037 | 20.896 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 72 | ARG | 1 | 0.767 | 0.880 | 23.717 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 73 | GLU | -1 | -0.892 | -0.948 | 21.417 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 74 | LEU | 0 | -0.089 | -0.035 | 18.294 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 75 | PRO | 0 | 0.021 | 0.015 | 22.775 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 76 | TYR | 0 | 0.020 | 0.009 | 22.022 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 77 | LEU | 0 | -0.050 | -0.018 | 20.106 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 78 | PRO | 0 | 0.025 | 0.009 | 24.645 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 79 | PRO | 0 | 0.036 | 0.007 | 25.905 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 80 | ILE | 0 | 0.048 | 0.028 | 25.776 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 81 | TYR | 0 | 0.038 | 0.011 | 19.307 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 82 | ILE | 0 | 0.018 | 0.010 | 21.354 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 83 | ASP | -1 | -0.863 | -0.926 | 21.615 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 84 | PHE | 0 | -0.057 | -0.026 | 19.012 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 85 | LEU | 0 | 0.011 | -0.006 | 16.177 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 86 | ASP | -1 | -0.755 | -0.830 | 17.774 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 87 | GLY | 0 | -0.017 | 0.009 | 19.035 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 88 | PHE | 0 | -0.051 | -0.019 | 13.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 89 | ARG | 1 | 0.871 | 0.932 | 14.331 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 90 | PHE | 0 | 0.021 | 0.002 | 10.463 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 91 | ASP | -1 | -0.860 | -0.938 | 13.385 | -0.191 | -0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 92 | PRO | 0 | -0.007 | -0.017 | 11.798 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 93 | GLU | -1 | -0.947 | -0.950 | 14.040 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 94 | GLU | -1 | -0.802 | -0.861 | 16.252 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 95 | VAL | 0 | -0.067 | -0.043 | 12.429 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 96 | THR | 0 | 0.012 | 0.024 | 15.081 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 97 | VAL | 0 | -0.007 | -0.021 | 10.948 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 98 | SER | 0 | -0.010 | 0.009 | 14.232 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 99 | ILE | 0 | -0.005 | 0.007 | 14.351 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 100 | ASP | -1 | -0.793 | -0.893 | 17.550 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 101 | ALA | 0 | -0.018 | -0.021 | 20.775 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 102 | GLN | 0 | -0.105 | -0.059 | 22.918 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 103 | GLY | 0 | 0.017 | 0.022 | 20.338 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 104 | HIS | 0 | -0.038 | -0.020 | 17.803 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 105 | LEU | 0 | 0.008 | 0.016 | 10.394 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 106 | ASP | -1 | -0.842 | -0.881 | 15.014 | -0.321 | -0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 107 | ILE | 0 | 0.054 | 0.008 | 10.654 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 108 | ARG | 1 | 0.778 | 0.847 | 14.959 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 109 | ALA | 0 | 0.045 | 0.045 | 14.974 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 110 | GLN | 0 | -0.077 | -0.057 | 17.028 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 111 | GLY | 0 | 0.073 | 0.032 | 20.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 112 | LEU | 0 | 0.002 | 0.004 | 21.848 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 113 | LEU | 0 | -0.010 | 0.000 | 21.023 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 114 | TYR | 0 | -0.017 | -0.022 | 20.370 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 115 | ARG | 1 | 0.766 | 0.870 | 16.543 | 0.215 | 0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 116 | VAL | 0 | -0.002 | -0.004 | 16.497 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 117 | THR | 0 | -0.018 | -0.037 | 15.771 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 118 | LEU | 0 | -0.012 | -0.011 | 13.367 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 119 | TRP | 0 | 0.013 | -0.008 | 9.338 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 120 | GLU | -1 | -0.812 | -0.857 | 10.228 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 121 | THR | 0 | -0.028 | -0.054 | 8.390 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 122 | PRO | 0 | 0.037 | 0.016 | 5.671 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 123 | ILE | 0 | 0.037 | 0.029 | 5.385 | -0.280 | -0.280 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 124 | LEU | 0 | -0.046 | -0.029 | 6.952 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 125 | ALA | 0 | 0.020 | 0.013 | 4.715 | -0.125 | -0.026 | -0.001 | -0.010 | -0.088 | 0.000 |
| 124 | A | 126 | VAL | 0 | -0.005 | -0.002 | 2.413 | -2.343 | -0.534 | 1.380 | -0.838 | -2.351 | 0.002 |
| 125 | A | 127 | ILE | 0 | -0.003 | -0.004 | 3.359 | -0.609 | -0.048 | 0.051 | -0.014 | -0.598 | -0.003 |
| 126 | A | 128 | SER | 0 | -0.027 | -0.036 | 6.126 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 129 | GLU | -1 | -0.783 | -0.881 | 2.337 | -5.340 | -2.028 | 2.331 | -1.964 | -3.679 | -0.023 |
| 128 | A | 130 | LEU | 0 | -0.037 | -0.028 | 2.405 | -0.797 | -0.168 | 2.027 | -0.450 | -2.206 | -0.002 |
| 129 | A | 131 | TYR | 0 | -0.049 | -0.043 | 3.951 | 0.220 | 0.282 | 0.006 | -0.014 | -0.055 | 0.000 |
| 130 | A | 132 | TYR | 0 | -0.012 | -0.028 | 7.354 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 133 | ARG | 1 | 0.915 | 0.948 | 2.534 | -2.153 | -1.369 | 3.002 | -0.862 | -2.925 | -0.001 |
| 132 | A | 134 | PHE | 0 | -0.053 | -0.020 | 7.095 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 135 | ILE | 0 | -0.046 | -0.022 | 8.832 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 136 | GLY | 0 | -0.024 | -0.001 | 10.646 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 137 | ALA | 0 | -0.038 | -0.012 | 11.199 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 138 | GLU | -1 | -0.910 | -0.972 | 10.702 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 139 | PRO | 0 | -0.060 | -0.015 | 11.197 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 140 | ASP | -1 | -0.807 | -0.915 | 14.003 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 141 | TRP | 0 | 0.006 | -0.017 | 11.420 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 142 | LYS | 1 | 0.791 | 0.891 | 17.500 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 143 | GLN | 0 | -0.002 | -0.005 | 19.219 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 144 | VAL | 0 | 0.004 | 0.009 | 14.715 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 145 | GLU | -1 | -0.741 | -0.832 | 17.957 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 146 | GLU | -1 | -0.810 | -0.883 | 20.281 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 147 | VAL | 0 | -0.013 | -0.008 | 20.145 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 148 | THR | 0 | -0.039 | -0.024 | 17.700 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 149 | ARG | 1 | 0.877 | 0.924 | 20.537 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 150 | SER | 0 | -0.049 | -0.033 | 23.503 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 151 | LYS | 1 | 0.780 | 0.871 | 19.554 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 152 | GLY | 0 | 0.053 | 0.026 | 23.489 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 153 | GLU | -1 | -0.774 | -0.855 | 24.386 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 154 | LEU | 0 | 0.008 | 0.019 | 27.602 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 155 | MET | 0 | -0.029 | 0.004 | 24.760 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 156 | ARG | 1 | 0.797 | 0.881 | 27.895 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 157 | GLU | -1 | -0.896 | -0.932 | 29.617 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 158 | HIS | 1 | 0.751 | 0.860 | 31.322 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 159 | ARG | 1 | 0.812 | 0.878 | 31.312 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 160 | ALA | 0 | 0.010 | 0.015 | 28.788 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 161 | THR | 0 | -0.006 | -0.011 | 27.217 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 162 | PHE | 0 | -0.011 | -0.012 | 20.297 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 163 | SER | 0 | -0.023 | -0.006 | 19.905 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 164 | ILE | 0 | 0.044 | 0.038 | 14.436 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 165 | PHE | 0 | -0.023 | -0.028 | 15.684 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 166 | GLY | 0 | 0.047 | 0.000 | 13.343 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 167 | MET | 0 | -0.006 | 0.058 | 5.503 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 168 | ARG | 1 | 0.780 | 0.873 | 8.231 | 0.254 | 0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 169 | ARG | 1 | 0.813 | 0.924 | 9.559 | 0.335 | 0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 170 | ARG | 1 | 0.785 | 0.884 | 3.026 | 0.383 | 0.857 | 0.045 | -0.119 | -0.400 | 0.001 |
| 169 | A | 171 | PHE | 0 | 0.028 | 0.034 | 7.788 | -0.176 | -0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 172 | SER | 0 | 0.075 | 0.015 | 5.108 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 173 | LEU | 0 | -0.029 | -0.017 | 3.573 | -0.022 | 0.312 | 0.004 | -0.074 | -0.264 | 0.000 |
| 172 | A | 174 | GLU | -1 | -0.906 | -0.957 | 5.455 | 0.625 | 0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 175 | VAL | 0 | 0.017 | 0.015 | 8.229 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 176 | GLU | -1 | -0.786 | -0.905 | 8.568 | -0.311 | -0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 177 | ASP | -1 | -0.814 | -0.876 | 9.566 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 178 | ARG | 1 | 0.788 | 0.849 | 11.335 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 179 | VAL | 0 | 0.002 | -0.001 | 13.185 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 180 | THR | 0 | -0.044 | -0.042 | 13.226 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 181 | ASP | -1 | -0.903 | -0.936 | 15.577 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 182 | ILE | 0 | -0.015 | 0.002 | 17.000 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 183 | LEU | 0 | -0.005 | -0.018 | 17.483 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 184 | LYS | 1 | 0.817 | 0.899 | 19.280 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 185 | GLN | 0 | -0.062 | -0.007 | 21.511 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 186 | TYR | 0 | -0.011 | -0.022 | 23.100 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 187 | ALA | 0 | 0.023 | 0.018 | 23.546 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 188 | GLY | 0 | 0.008 | 0.014 | 25.465 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 189 | GLU | -1 | -0.811 | -0.889 | 26.455 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 190 | SER | 0 | -0.078 | -0.031 | 26.806 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 191 | LEU | 0 | 0.021 | 0.024 | 19.826 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 192 | PHE | 0 | -0.013 | -0.007 | 23.090 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 193 | GLY | 0 | 0.053 | 0.023 | 20.693 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 194 | THR | 0 | -0.002 | 0.003 | 14.309 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 195 | SER | 0 | -0.005 | -0.025 | 14.416 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 196 | ASN | 0 | -0.024 | -0.017 | 8.250 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 197 | VAL | 0 | 0.037 | 0.017 | 12.274 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 198 | HIS | 0 | 0.030 | 0.021 | 8.578 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 199 | LEU | 0 | -0.002 | -0.002 | 9.307 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 200 | ALA | 0 | -0.020 | -0.013 | 12.968 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 201 | HIS | 0 | -0.007 | 0.000 | 14.964 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 202 | LYS | 1 | 0.815 | 0.893 | 12.669 | -0.360 | -0.360 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 203 | HIS | 0 | -0.031 | -0.016 | 14.275 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 204 | GLY | 0 | 0.023 | 0.031 | 17.929 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 205 | LEU | 0 | -0.070 | -0.035 | 17.813 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 206 | ARG | 1 | 0.911 | 0.950 | 20.076 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 207 | VAL | 0 | 0.045 | 0.023 | 17.124 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 208 | SER | 0 | -0.054 | -0.043 | 18.652 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 209 | GLY | 0 | 0.015 | -0.001 | 18.704 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 210 | THR | 0 | -0.028 | -0.013 | 20.596 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 211 | HIS | 0 | 0.054 | 0.036 | 21.404 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 212 | PRO | 0 | 0.009 | 0.028 | 19.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 213 | HIS | 0 | 0.006 | -0.025 | 21.772 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 214 | GLU | -1 | -0.711 | -0.807 | 18.339 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 215 | TRP | 0 | 0.062 | 0.027 | 22.810 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 216 | ILE | 0 | -0.034 | -0.007 | 25.034 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 217 | GLN | 0 | -0.011 | -0.013 | 23.358 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 218 | PHE | 0 | 0.024 | 0.014 | 25.700 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 219 | HIS | 1 | 0.767 | 0.852 | 27.558 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 220 | GLY | 0 | -0.006 | -0.013 | 30.280 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 221 | ALA | 0 | 0.003 | -0.004 | 29.590 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 222 | ILE | 0 | -0.015 | -0.002 | 30.368 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 223 | TYR | 0 | -0.041 | -0.027 | 32.236 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 224 | GLY | 0 | 0.051 | 0.045 | 34.999 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 225 | TYR | 0 | -0.007 | -0.059 | 31.784 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 226 | LYS | 1 | 0.906 | 0.956 | 35.864 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 227 | MET | 0 | -0.012 | -0.004 | 37.631 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 228 | ALA | 0 | -0.020 | 0.026 | 32.214 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 229 | ASN | 0 | 0.052 | -0.001 | 32.222 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 230 | TYR | 0 | -0.053 | -0.034 | 33.507 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 231 | VAL | 0 | 0.055 | 0.005 | 34.223 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 232 | ALA | 0 | 0.037 | 0.028 | 29.599 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 233 | MET | 0 | -0.033 | 0.002 | 30.741 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 234 | GLU | -1 | -0.782 | -0.832 | 32.736 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 235 | ASP | -1 | -0.759 | -0.870 | 31.006 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 236 | TRP | 0 | -0.036 | -0.025 | 23.218 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 237 | ILE | 0 | -0.013 | -0.009 | 30.073 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 238 | ASN | 0 | -0.021 | -0.001 | 33.005 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 239 | VAL | 0 | -0.038 | -0.022 | 26.559 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 240 | TYR | 0 | 0.019 | -0.005 | 23.746 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 241 | ASP | -1 | -0.937 | -0.953 | 30.125 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 242 | GLY | 0 | -0.071 | -0.044 | 32.329 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 243 | ASP | -1 | -0.862 | -0.920 | 28.326 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 244 | LEU | 0 | -0.037 | -0.031 | 23.628 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 245 | GLY | 0 | 0.017 | 0.035 | 27.243 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 246 | THR | 0 | -0.066 | -0.058 | 26.746 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 247 | VAL | 0 | -0.020 | -0.029 | 27.632 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 248 | LEU | 0 | -0.056 | -0.012 | 23.135 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 249 | THR | 0 | -0.020 | -0.033 | 27.817 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 250 | ASP | -1 | -0.692 | -0.811 | 27.009 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 251 | THR | 0 | -0.025 | -0.014 | 26.914 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 252 | TYR | 0 | -0.020 | -0.033 | 28.826 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 253 | THR | 0 | 0.048 | 0.036 | 31.694 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 254 | THR | 0 | 0.034 | -0.017 | 32.535 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 255 | ASP | -1 | -0.843 | -0.906 | 34.694 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 256 | VAL | 0 | -0.045 | -0.013 | 36.216 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 257 | PHE | 0 | 0.012 | 0.011 | 32.672 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 258 | MET | 0 | 0.010 | 0.002 | 35.283 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 259 | ARG | 1 | 0.860 | 0.933 | 38.655 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 260 | ASN | 0 | -0.038 | -0.024 | 38.610 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 261 | PHE | 0 | -0.015 | 0.017 | 35.606 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 262 | SER | 0 | 0.065 | 0.021 | 39.159 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 263 | LYS | 1 | 0.912 | 0.939 | 40.756 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 264 | LYS | 1 | 0.868 | 0.916 | 39.582 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 265 | HIS | 1 | 0.837 | 0.900 | 36.526 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 266 | ALA | 0 | 0.046 | 0.041 | 37.224 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 267 | MET | 0 | -0.042 | -0.030 | 39.056 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 268 | LEU | 0 | -0.004 | 0.004 | 35.896 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 269 | PHE | 0 | 0.053 | 0.026 | 30.053 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 270 | THR | 0 | 0.023 | 0.030 | 31.557 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 271 | SER | 0 | 0.004 | -0.004 | 30.316 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 272 | LEU | 0 | -0.014 | 0.003 | 30.783 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 273 | ARG | 1 | 0.848 | 0.896 | 20.204 | 0.157 | 0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 274 | HIS | 0 | -0.037 | -0.015 | 27.767 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 275 | ASP | -1 | -0.757 | -0.880 | 22.335 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 276 | SER | 0 | -0.046 | -0.045 | 24.648 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 277 | GLY | 0 | 0.043 | 0.034 | 27.255 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 278 | ASP | -1 | -0.828 | -0.908 | 30.267 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 279 | PRO | 0 | 0.005 | 0.003 | 30.848 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 280 | GLU | -1 | -0.875 | -0.942 | 32.708 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 281 | ILE | 0 | 0.015 | -0.005 | 36.220 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 282 | PHE | 0 | -0.024 | -0.010 | 31.253 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 283 | ILE | 0 | 0.002 | -0.005 | 34.622 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 284 | GLU | -1 | -0.837 | -0.894 | 36.948 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 285 | LYS | 1 | 0.720 | 0.848 | 35.539 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 286 | ALA | 0 | 0.015 | -0.003 | 35.743 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 287 | VAL | 0 | -0.030 | -0.017 | 37.865 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 288 | ARG | 1 | 0.996 | 1.011 | 40.691 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 289 | ARG | 1 | 0.869 | 0.938 | 39.975 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 290 | TYR | 0 | 0.021 | -0.009 | 35.230 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 291 | GLU | -1 | -0.852 | -0.926 | 42.017 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 292 | GLU | -1 | -0.928 | -0.949 | 44.926 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 293 | LEU | 0 | -0.078 | -0.027 | 41.452 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 294 | ARG | 1 | 0.889 | 0.930 | 45.473 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 295 | VAL | 0 | -0.078 | -0.044 | 41.085 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 296 | ASP | -1 | -0.771 | -0.886 | 43.255 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 297 | PRO | 0 | 0.021 | 0.011 | 39.988 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 298 | LYS | 1 | 0.934 | 0.974 | 39.076 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 299 | ILE | 0 | -0.018 | -0.018 | 39.557 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 300 | LYS | 1 | 0.810 | 0.930 | 36.124 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 301 | TYR | 0 | 0.025 | 0.004 | 31.723 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 302 | ILE | 0 | -0.015 | -0.007 | 30.088 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 303 | ILE | 0 | -0.006 | 0.021 | 23.682 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 304 | PHE | 0 | 0.039 | -0.008 | 26.951 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 305 | SER | 0 | 0.008 | -0.034 | 21.639 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 306 | ASP | -1 | -0.877 | -0.914 | 22.085 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 307 | SER | 0 | -0.044 | -0.045 | 21.284 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 308 | LEU | 0 | -0.053 | -0.006 | 22.363 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 309 | THR | 0 | 0.019 | 0.008 | 21.884 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 310 | PRO | 0 | 0.071 | 0.010 | 22.611 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 311 | GLN | 0 | -0.022 | -0.015 | 25.659 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 312 | ARG | 1 | 0.892 | 0.933 | 26.927 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 313 | ALA | 0 | 0.020 | 0.013 | 26.465 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 314 | ILE | 0 | 0.032 | 0.008 | 28.521 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 315 | GLU | -1 | -0.834 | -0.887 | 31.411 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 316 | ILE | 0 | 0.040 | 0.021 | 29.127 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 317 | GLN | 0 | -0.034 | -0.023 | 32.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 318 | LYS | 1 | 0.840 | 0.912 | 33.881 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 319 | LEU | 0 | 0.004 | 0.017 | 34.916 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 320 | CYS | 0 | -0.043 | -0.011 | 34.656 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 321 | ALA | 0 | 0.027 | 0.019 | 37.363 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 322 | GLY | 0 | -0.017 | -0.007 | 39.807 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 323 | ARG | 1 | 0.772 | 0.861 | 40.033 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 324 | ILE | 0 | -0.018 | -0.013 | 35.565 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 325 | LYS | 1 | 0.812 | 0.920 | 34.562 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 326 | ALA | 0 | -0.002 | -0.013 | 31.574 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 327 | SER | 0 | -0.017 | 0.001 | 27.149 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 328 | PHE | 0 | 0.017 | -0.004 | 25.243 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 329 | GLY | 0 | 0.043 | 0.015 | 21.401 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 330 | ILE | 0 | -0.023 | -0.017 | 19.402 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 331 | GLY | 0 | 0.075 | 0.032 | 15.955 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 332 | THR | 0 | 0.072 | 0.024 | 14.297 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 333 | ASN | 0 | -0.037 | -0.016 | 15.314 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 334 | LEU | 0 | -0.022 | -0.006 | 16.229 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 335 | THR | 0 | 0.001 | -0.017 | 10.851 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 336 | ASN | 0 | -0.022 | -0.023 | 11.200 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 337 | ASP | -1 | -0.828 | -0.892 | 13.320 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 338 | VAL | 0 | 0.021 | 0.011 | 12.611 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 339 | GLY | 0 | 0.057 | 0.049 | 16.069 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 340 | GLY | 0 | 0.007 | -0.017 | 17.719 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 341 | GLY | 0 | -0.058 | -0.025 | 19.358 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 342 | VAL | 0 | 0.000 | 0.015 | 13.045 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 343 | GLU | -1 | -0.838 | -0.898 | 14.949 | -0.295 | -0.295 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 344 | PRO | 0 | -0.029 | -0.002 | 13.318 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 345 | LEU | 0 | 0.037 | 0.042 | 9.502 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 346 | ASN | 0 | 0.005 | -0.018 | 13.311 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 347 | ILE | 0 | 0.032 | 0.023 | 9.606 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 348 | VAL | 0 | -0.038 | -0.010 | 14.106 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 349 | MET | 0 | 0.049 | 0.033 | 13.225 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 350 | LYS | 1 | 0.797 | 0.884 | 15.357 | 0.339 | 0.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 351 | LEU | 0 | -0.003 | 0.020 | 18.686 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 352 | TRP | 0 | -0.036 | -0.033 | 21.366 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 353 | LYS | 1 | 0.841 | 0.921 | 23.864 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 354 | CYS | 0 | -0.058 | -0.025 | 24.832 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 355 | LYS | 1 | 0.862 | 0.938 | 26.984 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 356 | MET | 0 | 0.033 | 0.022 | 28.807 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 357 | THR | 0 | -0.033 | -0.031 | 31.178 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 358 | ALA | 0 | 0.040 | 0.005 | 30.443 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 359 | LYS | 1 | 0.896 | 0.941 | 31.376 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 360 | ASP | -1 | -0.804 | -0.851 | 32.893 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 361 | ASP | -1 | -0.817 | -0.897 | 33.683 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 362 | TRP | 0 | -0.090 | -0.063 | 25.469 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 363 | HIS | 0 | 0.023 | 0.012 | 30.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 364 | TYR | 0 | 0.020 | 0.000 | 27.985 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 365 | CYS | 0 | -0.063 | -0.017 | 25.612 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 366 | VAL | 0 | -0.005 | 0.001 | 26.678 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 367 | LYS | 1 | 0.788 | 0.894 | 24.182 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 368 | LEU | 0 | 0.000 | 0.003 | 27.809 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 369 | SER | 0 | 0.013 | 0.018 | 27.514 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 370 | ASP | -1 | -0.753 | -0.856 | 29.234 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 371 | VAL | 0 | -0.038 | -0.016 | 29.304 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 372 | ASP | -1 | -0.857 | -0.924 | 31.382 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 373 | GLY | 0 | -0.005 | -0.004 | 32.624 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 374 | LYS | 1 | 0.856 | 0.941 | 27.164 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 375 | HIS | 0 | -0.029 | -0.020 | 28.302 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 376 | THR | 0 | -0.027 | -0.021 | 23.516 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 377 | GLY | 0 | 0.068 | 0.020 | 25.809 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 378 | GLU | -1 | -0.833 | -0.911 | 26.691 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 379 | PRO | 0 | 0.026 | 0.000 | 29.404 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 380 | GLU | -1 | -0.882 | -0.936 | 32.157 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 381 | GLU | -1 | -0.828 | -0.891 | 31.391 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 382 | ILE | 0 | -0.026 | -0.013 | 28.867 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 383 | LEU | 0 | 0.015 | 0.015 | 32.917 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 384 | LEU | 0 | 0.026 | 0.022 | 36.294 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 385 | ALA | 0 | 0.009 | 0.011 | 33.777 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 386 | MET | 0 | -0.013 | -0.014 | 35.063 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 387 | ASN | 0 | -0.015 | -0.007 | 37.379 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 388 | THR | 0 | -0.077 | -0.045 | 38.412 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 389 | LEU | 0 | -0.067 | -0.043 | 35.511 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 390 | GLY | 0 | -0.049 | -0.013 | 40.036 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 391 | ILE | 0 | -0.020 | -0.001 | 36.211 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |