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: LJ2K9
Calculation Name: 5EFT-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5EFT
Chain ID: B
UniProt ID: B6SCH3
Base Structure: X-ray
Registration Date: 2023-06-20
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 | 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 | 262 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3740221.099341 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3634353.229126 |
| FMO2-HF: Total energy | -105867.870215 |
| FMO2-MP2: Total energy | -106180.668878 |
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(B:4:LEU)
Summations of interaction energy for
fragment #1(B:4: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. |
| -0.606 | 1.179 | 0.003 | -0.687 | -1.1 | 0 |
Interaction energy analysis for fragmet #1(B:4: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 | B | 6 | ARG | 1 | 0.797 | 0.900 | 3.497 | 1.333 | 2.636 | -0.002 | -0.515 | -0.786 | 0.000 |
| 4 | B | 7 | ARG | 1 | 0.773 | 0.874 | 4.056 | 0.829 | 0.965 | 0.000 | -0.050 | -0.086 | 0.000 |
| 5 | B | 8 | THR | 0 | 0.037 | 0.032 | 6.886 | -0.369 | -0.369 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | B | 9 | PHE | 0 | 0.052 | 0.019 | 10.461 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 10 | GLY | 0 | 0.018 | 0.010 | 13.298 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 11 | SER | 0 | -0.076 | -0.045 | 10.019 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 12 | TYR | 0 | 0.033 | 0.013 | 11.538 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 13 | LYS | 1 | 0.924 | 0.969 | 3.616 | -4.314 | -3.968 | 0.005 | -0.122 | -0.228 | 0.000 |
| 11 | B | 14 | ILE | 0 | -0.038 | -0.028 | 10.003 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 15 | GLU | -1 | -0.832 | -0.908 | 7.758 | 1.383 | 1.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 16 | GLU | -1 | -0.827 | -0.896 | 11.412 | 0.299 | 0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 17 | LEU | 0 | 0.014 | 0.024 | 14.579 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 18 | THR | 0 | -0.065 | -0.060 | 16.965 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 19 | ILE | 0 | 0.022 | 0.019 | 20.079 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 43 | LYS | 1 | 0.929 | 0.960 | 23.508 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 44 | LYS | 1 | 0.866 | 0.933 | 16.875 | -0.335 | -0.335 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 45 | ILE | 0 | -0.020 | -0.015 | 19.153 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 46 | PRO | 0 | 0.035 | 0.036 | 16.429 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 47 | LEU | 0 | -0.032 | -0.022 | 13.395 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 48 | LEU | 0 | -0.005 | 0.000 | 13.241 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 49 | ASP | -1 | -0.834 | -0.878 | 8.516 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 50 | ASP | -1 | -0.782 | -0.932 | 12.014 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 51 | GLY | 0 | 0.070 | 0.037 | 12.462 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 52 | ILE | 0 | -0.057 | -0.031 | 13.196 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 53 | PHE | 0 | -0.003 | 0.008 | 14.763 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 54 | GLU | -1 | -0.833 | -0.935 | 10.629 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 55 | LEU | 0 | -0.006 | 0.011 | 14.058 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 56 | LEU | 0 | 0.034 | 0.000 | 16.410 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 57 | ASN | 0 | -0.009 | 0.010 | 16.040 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 58 | TYR | 0 | -0.003 | -0.032 | 10.741 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 59 | LEU | 0 | 0.002 | 0.018 | 17.579 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 60 | ILE | 0 | 0.014 | 0.011 | 21.116 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 61 | ASP | -1 | -0.802 | -0.857 | 18.923 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 62 | GLY | 0 | 0.032 | 0.038 | 21.228 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 63 | THR | 0 | -0.081 | -0.034 | 15.695 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 64 | ASN | 0 | 0.015 | 0.011 | 19.135 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 65 | PHE | 0 | 0.047 | 0.019 | 14.515 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 66 | ASN | 0 | -0.044 | -0.020 | 14.666 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 67 | LYS | 1 | 0.826 | 0.902 | 14.372 | 0.256 | 0.256 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 68 | THR | 0 | 0.008 | 0.017 | 12.544 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 69 | CYS | 0 | -0.030 | -0.011 | 7.374 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 70 | TYR | 0 | 0.070 | 0.034 | 8.089 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 71 | CYS | 0 | -0.016 | 0.026 | 10.784 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 72 | GLY | 0 | 0.049 | 0.020 | 10.192 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 73 | PHE | 0 | -0.009 | -0.007 | 6.502 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 74 | ASN | 0 | 0.030 | 0.028 | 12.634 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 75 | TYR | 0 | 0.036 | -0.007 | 12.022 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 76 | SER | 0 | -0.017 | -0.014 | 17.677 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 77 | HIS | 0 | -0.030 | -0.034 | 15.810 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 78 | LEU | 0 | -0.050 | -0.019 | 16.672 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 79 | PRO | 0 | 0.062 | 0.015 | 20.615 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 80 | ASN | 0 | -0.002 | -0.009 | 23.510 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 81 | LEU | 0 | 0.017 | 0.032 | 16.121 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 82 | GLU | -1 | -0.811 | -0.908 | 18.577 | -0.139 | -0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 83 | ARG | 1 | 0.858 | 0.914 | 20.175 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 84 | ASP | -1 | -0.739 | -0.842 | 23.433 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 85 | PHE | 0 | -0.010 | -0.017 | 16.675 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 86 | ASN | 0 | 0.025 | 0.004 | 20.607 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 87 | ILE | 0 | 0.037 | 0.034 | 22.749 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 88 | ALA | 0 | 0.011 | 0.007 | 23.103 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 89 | SER | 0 | -0.033 | -0.053 | 20.500 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 90 | LEU | 0 | -0.030 | 0.000 | 23.166 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 91 | TYR | 0 | 0.067 | 0.042 | 26.479 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 92 | VAL | 0 | -0.053 | -0.035 | 24.151 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 93 | ARG | 1 | 0.773 | 0.877 | 23.869 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 94 | GLU | -1 | -0.860 | -0.943 | 26.457 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 95 | ASN | 0 | -0.002 | 0.000 | 29.768 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 96 | PHE | 0 | 0.005 | -0.017 | 26.530 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 97 | GLU | -1 | -0.835 | -0.890 | 28.011 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 98 | ILE | 0 | 0.063 | 0.046 | 30.682 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 99 | CYS | 0 | -0.130 | -0.067 | 31.501 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 100 | THR | 0 | -0.102 | -0.087 | 29.645 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 101 | ASP | -1 | -0.867 | -0.927 | 32.788 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 102 | GLN | 0 | -0.095 | -0.039 | 35.261 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 103 | LEU | 0 | -0.044 | -0.027 | 33.430 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 104 | ASP | -1 | -0.858 | -0.915 | 34.472 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 105 | LEU | 0 | 0.044 | 0.007 | 29.159 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 106 | ALA | 0 | 0.019 | 0.016 | 29.967 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 107 | ASN | 0 | -0.069 | -0.034 | 30.655 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 108 | TYR | 0 | -0.083 | -0.052 | 28.857 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 109 | VAL | 0 | -0.006 | -0.001 | 23.320 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 110 | ARG | 1 | 0.794 | 0.861 | 18.884 | 0.158 | 0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 111 | GLN | 0 | -0.031 | -0.017 | 21.892 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 112 | PRO | 0 | -0.041 | -0.017 | 17.502 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 113 | ASN | 0 | -0.057 | -0.056 | 18.745 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 114 | ILE | 0 | 0.022 | 0.016 | 19.551 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 115 | SER | 0 | -0.059 | -0.039 | 22.654 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 116 | ILE | 0 | 0.021 | 0.018 | 22.496 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 117 | LYS | 1 | 0.784 | 0.868 | 26.720 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 118 | SER | 0 | -0.042 | -0.016 | 29.618 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 119 | PRO | 0 | 0.032 | 0.006 | 31.930 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 120 | ASP | -1 | -0.796 | -0.875 | 32.381 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 121 | PHE | 0 | 0.057 | 0.006 | 23.508 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 122 | THR | 0 | 0.011 | 0.004 | 29.013 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 123 | VAL | 0 | 0.034 | 0.034 | 24.418 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 124 | CYS | 0 | -0.084 | -0.031 | 26.586 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 125 | LEU | 0 | 0.020 | 0.004 | 24.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 126 | GLU | -1 | -0.845 | -0.914 | 25.353 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 127 | TYR | 0 | 0.026 | 0.010 | 25.733 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 128 | VAL | 0 | 0.008 | 0.004 | 26.090 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 129 | LEU | 0 | 0.041 | 0.033 | 28.342 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 130 | LYS | 1 | 0.902 | 0.938 | 24.753 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 131 | THR | 0 | -0.025 | -0.023 | 28.651 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 132 | VAL | 0 | -0.006 | 0.011 | 29.910 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 133 | VAL | 0 | -0.032 | 0.001 | 23.693 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 160 | GLN | 0 | 0.017 | 0.001 | 37.394 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 161 | GLU | -1 | -0.860 | -0.927 | 34.266 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 162 | THR | 0 | -0.039 | -0.022 | 31.298 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 163 | LYS | 1 | 0.838 | 0.919 | 31.218 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 164 | PHE | 0 | -0.008 | -0.014 | 30.215 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 165 | VAL | 0 | 0.035 | 0.028 | 28.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 166 | GLU | -1 | -0.822 | -0.904 | 29.610 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 167 | MET | 0 | 0.056 | 0.035 | 25.944 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 168 | SER | 0 | -0.017 | -0.020 | 29.846 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 169 | LEU | 0 | -0.026 | 0.002 | 25.954 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 170 | LEU | 0 | -0.009 | 0.003 | 28.319 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 171 | PRO | 0 | 0.002 | 0.017 | 32.125 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 172 | LEU | 0 | -0.022 | -0.028 | 33.875 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 173 | LEU | 0 | -0.087 | -0.056 | 37.209 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 174 | ASN | 0 | -0.068 | -0.030 | 39.800 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 175 | ARG | 1 | 0.747 | 0.801 | 35.863 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 176 | GLU | -1 | -0.898 | -0.936 | 41.647 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 177 | SER | 0 | -0.067 | -0.057 | 44.100 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 178 | GLU | -1 | -0.809 | -0.870 | 39.695 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 179 | GLU | -1 | -0.922 | -0.965 | 42.875 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 180 | SER | 0 | -0.104 | -0.047 | 44.909 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 181 | LEU | 0 | -0.029 | -0.007 | 37.809 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 182 | THR | 0 | -0.021 | -0.031 | 38.552 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 183 | GLU | -1 | -0.908 | -0.957 | 37.406 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 184 | GLU | -1 | -0.829 | -0.902 | 34.679 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 185 | ILE | 0 | -0.014 | 0.004 | 33.538 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 186 | LEU | 0 | 0.021 | 0.014 | 33.649 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 187 | GLU | -1 | -0.949 | -0.973 | 30.924 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 188 | GLY | 0 | 0.024 | 0.004 | 29.528 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 189 | GLU | -1 | -0.768 | -0.843 | 28.874 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 190 | GLY | 0 | 0.029 | 0.009 | 29.478 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 191 | ALA | 0 | -0.011 | -0.002 | 26.209 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 192 | VAL | 0 | 0.003 | -0.001 | 24.918 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 193 | VAL | 0 | 0.002 | 0.003 | 24.987 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 194 | ASN | 0 | -0.041 | -0.040 | 25.969 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 195 | VAL | 0 | 0.002 | 0.005 | 20.007 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 196 | LEU | 0 | 0.001 | -0.002 | 21.064 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 197 | LYS | 1 | 0.811 | 0.897 | 22.350 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 198 | LEU | 0 | -0.043 | -0.013 | 20.038 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 199 | PHE | 0 | 0.004 | 0.007 | 14.734 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 200 | ILE | 0 | 0.005 | -0.002 | 18.218 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 201 | LYS | 1 | 0.856 | 0.923 | 20.540 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 202 | GLY | 0 | 0.023 | 0.006 | 16.542 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 203 | PHE | 0 | 0.003 | 0.011 | 16.221 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 204 | LEU | 0 | -0.033 | -0.025 | 17.282 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 205 | MET | 0 | -0.029 | 0.016 | 17.823 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 206 | HIS | 0 | 0.018 | 0.020 | 11.468 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 207 | LEU | 0 | 0.010 | 0.011 | 15.505 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 208 | GLY | 0 | -0.017 | -0.010 | 17.992 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 209 | GLU | -1 | -0.946 | -0.988 | 15.596 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 210 | ASN | 0 | -0.080 | -0.032 | 13.250 | 0.096 | 0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 211 | PRO | 0 | -0.044 | -0.026 | 16.047 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 212 | ASN | 0 | 0.045 | 0.020 | 14.852 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 213 | SER | 0 | -0.001 | -0.003 | 18.196 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 214 | TYR | 0 | -0.059 | -0.070 | 16.966 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 215 | ASP | -1 | -0.724 | -0.853 | 18.815 | 0.403 | 0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 216 | ARG | 1 | 0.851 | 0.922 | 20.854 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 217 | GLN | 0 | -0.082 | -0.045 | 21.736 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 218 | LEU | 0 | -0.030 | 0.001 | 17.186 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 219 | THR | 0 | 0.000 | -0.010 | 21.353 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 220 | VAL | 0 | 0.009 | 0.000 | 21.651 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 221 | GLU | -1 | -0.857 | -0.910 | 23.085 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 222 | LYS | 1 | 0.894 | 0.956 | 18.832 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 223 | TYR | 0 | 0.047 | 0.021 | 15.950 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 224 | ARG | 1 | 0.804 | 0.924 | 22.494 | -0.103 | -0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 225 | PRO | 0 | 0.053 | 0.020 | 24.516 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 226 | LEU | 0 | 0.027 | 0.039 | 20.691 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 227 | LEU | 0 | -0.011 | -0.007 | 24.846 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 228 | VAL | 0 | 0.000 | -0.010 | 27.162 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 229 | SER | 0 | 0.007 | -0.005 | 27.957 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 230 | ILE | 0 | -0.037 | -0.006 | 24.898 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 231 | VAL | 0 | -0.060 | -0.037 | 29.488 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 232 | GLY | 0 | 0.015 | -0.008 | 32.490 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 233 | TYR | 0 | 0.021 | -0.002 | 32.096 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 234 | GLU | -1 | -0.782 | -0.860 | 31.175 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 235 | TYR | 0 | -0.085 | -0.029 | 34.305 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 236 | LEU | 0 | -0.031 | -0.032 | 37.275 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 237 | VAL | 0 | 0.026 | 0.010 | 36.249 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 238 | GLY | 0 | 0.006 | 0.010 | 36.327 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 239 | THR | 0 | 0.009 | -0.008 | 33.928 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 240 | THR | 0 | -0.063 | -0.052 | 29.672 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 241 | VAL | 0 | -0.058 | -0.026 | 32.285 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 242 | PRO | 0 | -0.092 | -0.016 | 33.664 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 243 | GLU | -1 | -0.749 | -0.882 | 36.732 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 244 | LYS | 1 | 0.828 | 0.931 | 39.647 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 245 | LYS | 1 | 0.830 | 0.897 | 37.830 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 246 | ILE | 0 | 0.086 | 0.051 | 34.786 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 247 | ASN | 0 | 0.021 | 0.021 | 29.791 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 248 | HIS | 0 | 0.049 | 0.004 | 32.575 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 249 | ILE | 0 | 0.027 | 0.029 | 27.485 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 250 | TYR | 0 | 0.025 | -0.002 | 24.881 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 251 | TYR | 0 | 0.024 | -0.003 | 29.165 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 252 | GLN | 0 | 0.025 | 0.015 | 31.593 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 253 | LEU | 0 | -0.011 | -0.004 | 25.084 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 254 | ALA | 0 | 0.017 | 0.022 | 28.453 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 255 | THR | 0 | -0.061 | -0.033 | 30.244 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 256 | PHE | 0 | -0.045 | -0.024 | 31.019 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 257 | ASP | -1 | -0.766 | -0.885 | 26.758 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 258 | ASN | 0 | 0.026 | 0.005 | 26.357 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 259 | TYR | 0 | -0.032 | -0.044 | 26.385 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 260 | PRO | 0 | 0.012 | 0.008 | 25.011 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 261 | PHE | 0 | 0.041 | 0.022 | 17.011 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 262 | ASP | -1 | -0.815 | -0.904 | 22.625 | 0.233 | 0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 263 | LEU | 0 | -0.019 | -0.010 | 24.251 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 264 | LEU | 0 | 0.015 | 0.003 | 23.409 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 265 | ARG | 1 | 0.749 | 0.863 | 18.765 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 266 | PHE | 0 | -0.069 | -0.031 | 24.452 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 267 | GLN | 0 | 0.042 | 0.040 | 27.879 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 268 | LEU | 0 | 0.032 | 0.008 | 24.182 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 269 | SER | 0 | -0.031 | -0.020 | 28.155 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 270 | SER | 0 | -0.038 | -0.019 | 30.142 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 271 | LEU | 0 | -0.039 | 0.008 | 29.561 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 272 | ILE | 0 | 0.002 | 0.005 | 33.415 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 273 | SER | 0 | 0.002 | -0.011 | 36.525 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 274 | THR | 0 | 0.003 | -0.008 | 38.288 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 275 | PRO | 0 | 0.044 | 0.034 | 39.892 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 276 | THR | 0 | 0.054 | 0.021 | 43.489 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 277 | SER | 0 | 0.041 | 0.027 | 46.288 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 278 | ILE | 0 | -0.060 | -0.019 | 41.017 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 279 | LEU | 0 | 0.014 | -0.004 | 40.851 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 280 | GLU | -1 | -0.890 | -0.936 | 43.945 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 281 | ARG | 1 | 0.847 | 0.917 | 43.997 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 282 | ILE | 0 | -0.022 | -0.009 | 40.592 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 283 | THR | 0 | -0.069 | -0.045 | 43.800 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 284 | LYS | 1 | 0.857 | 0.923 | 46.119 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 285 | GLU | -1 | -0.824 | -0.904 | 45.881 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 286 | GLY | 0 | 0.005 | 0.021 | 43.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 287 | LEU | 0 | 0.038 | 0.016 | 36.530 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 288 | PHE | 0 | -0.011 | -0.006 | 35.029 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 289 | LYS | 1 | 0.888 | 0.937 | 40.260 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 290 | ILE | 0 | 0.047 | 0.030 | 41.262 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 291 | ILE | 0 | -0.031 | -0.011 | 42.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 292 | THR | 0 | 0.009 | 0.004 | 43.414 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 303 | THR | 0 | -0.010 | -0.008 | 38.346 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 304 | VAL | 0 | 0.034 | 0.022 | 36.839 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 305 | LEU | 0 | -0.031 | -0.009 | 36.928 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 306 | PHE | 0 | 0.031 | -0.003 | 33.784 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 307 | ARG | 1 | 0.765 | 0.872 | 37.192 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 308 | GLY | 0 | 0.057 | 0.043 | 36.534 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 309 | ILE | 0 | 0.006 | -0.004 | 35.358 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 310 | ASN | 0 | 0.027 | 0.020 | 38.017 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 311 | GLY | 0 | 0.007 | 0.001 | 40.129 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 312 | SER | 0 | -0.059 | -0.038 | 38.147 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 313 | GLU | -1 | -0.772 | -0.886 | 39.666 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 314 | SER | 0 | 0.015 | 0.023 | 34.801 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 315 | PHE | 0 | 0.024 | -0.006 | 34.748 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 316 | LEU | 0 | 0.000 | 0.007 | 31.805 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 317 | ASN | 0 | -0.040 | -0.010 | 28.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 318 | ILE | 0 | 0.013 | 0.004 | 28.209 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 319 | LYS | 1 | 0.774 | 0.903 | 24.252 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 320 | ARG | 1 | 0.961 | 0.968 | 23.556 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 321 | TYR | 0 | -0.034 | -0.039 | 18.528 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 322 | ARG | 1 | 0.955 | 0.978 | 15.195 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 323 | ARG | 1 | 0.926 | 0.980 | 11.390 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 324 | PHE | 0 | -0.026 | -0.004 | 9.048 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |