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: 724LK
Calculation Name: 3TU3-B-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3TU3
Chain ID: B
UniProt ID: O66100
Base Structure: X-ray
Registration Date: 2023-06-26
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 | OptHSide |
| 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 | 526 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -9757096.133744 |
|---|---|
| FMO2-HF: Nuclear repulsion | 9557245.493144 |
| FMO2-HF: Total energy | -199850.6406 |
| FMO2-MP2: Total energy | -200438.024525 |
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:55:LEU)
Summations of interaction energy for
fragment #1(B:55: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. |
| -11.432 | -6.492 | 1.823 | -2.503 | -4.259 | -0.015 |
Interaction energy analysis for fragmet #1(B:55: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 | 57 | GLU | -1 | -0.874 | -0.945 | 3.522 | -4.100 | -2.408 | 0.004 | -0.776 | -0.920 | 0.002 |
| 4 | B | 58 | SER | 0 | 0.028 | 0.037 | 6.101 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | B | 59 | VAL | 0 | -0.096 | -0.041 | 2.257 | -0.344 | 0.567 | 1.345 | -0.533 | -1.722 | -0.004 |
| 6 | B | 60 | SER | 0 | -0.026 | -0.025 | 2.783 | -4.808 | -2.689 | 0.476 | -1.185 | -1.410 | -0.013 |
| 7 | B | 61 | ASP | -1 | -0.917 | -0.946 | 4.658 | -1.689 | -1.528 | -0.001 | -0.007 | -0.153 | 0.000 |
| 8 | B | 62 | VAL | 0 | -0.035 | -0.034 | 4.752 | 0.054 | 0.111 | -0.001 | -0.002 | -0.054 | 0.000 |
| 9 | B | 63 | ARG | 1 | 0.942 | 0.979 | 7.503 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 64 | PHE | 0 | 0.008 | 0.004 | 10.994 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 65 | SER | 0 | -0.025 | -0.019 | 13.479 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 66 | SER | 0 | 0.011 | 0.016 | 15.663 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 67 | PRO | 0 | 0.035 | 0.001 | 17.642 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 68 | GLN | 0 | 0.008 | 0.011 | 16.246 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 69 | GLY | 0 | 0.029 | 0.022 | 18.532 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 70 | GLN | 0 | -0.078 | -0.052 | 14.231 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 71 | GLY | 0 | 0.055 | 0.023 | 18.326 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 72 | GLU | -1 | -0.983 | -0.987 | 20.022 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 73 | SER | 0 | -0.042 | -0.036 | 23.722 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 74 | ARG | 1 | 0.888 | 0.956 | 25.851 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 75 | THR | 0 | 0.005 | -0.023 | 29.791 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 76 | LEU | 0 | -0.057 | -0.024 | 30.868 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 77 | THR | 0 | -0.005 | -0.014 | 34.189 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 78 | ASP | -1 | -0.921 | -0.974 | 35.671 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 79 | SER | 0 | -0.017 | -0.013 | 37.716 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 80 | ALA | 0 | 0.012 | 0.016 | 39.524 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 81 | GLY | 0 | 0.018 | 0.009 | 41.543 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 82 | PRO | 0 | -0.003 | -0.012 | 43.793 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 83 | ARG | 1 | 0.864 | 0.928 | 38.856 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 84 | GLN | 0 | -0.006 | 0.004 | 39.838 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 85 | ILE | 0 | 0.017 | 0.009 | 36.237 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 86 | THR | 0 | -0.001 | 0.015 | 33.147 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 87 | LEU | 0 | -0.009 | 0.003 | 31.879 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 88 | ARG | 1 | 0.827 | 0.895 | 28.183 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 89 | GLN | 0 | -0.042 | -0.019 | 26.485 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 90 | PHE | 0 | 0.003 | 0.004 | 21.823 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 91 | GLU | -1 | -0.848 | -0.903 | 20.772 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 92 | ASN | 0 | -0.043 | -0.028 | 17.869 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 93 | GLY | 0 | -0.012 | -0.004 | 20.881 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 94 | VAL | 0 | 0.001 | 0.011 | 20.154 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 95 | THR | 0 | -0.018 | -0.020 | 23.382 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 96 | GLU | -1 | -0.856 | -0.903 | 25.937 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 97 | LEU | 0 | 0.009 | 0.006 | 27.579 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 98 | GLN | 0 | 0.013 | 0.001 | 30.829 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 99 | LEU | 0 | -0.001 | 0.011 | 32.907 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 100 | SER | 0 | 0.064 | 0.036 | 36.359 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 101 | ARG | 1 | 0.817 | 0.878 | 35.991 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 102 | PRO | 0 | -0.017 | 0.012 | 38.547 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 103 | PRO | 0 | 0.017 | 0.003 | 41.466 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 104 | LEU | 0 | 0.017 | 0.015 | 45.005 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 105 | THR | 0 | 0.021 | -0.002 | 46.533 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 106 | SER | 0 | -0.045 | 0.006 | 46.385 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 107 | LEU | 0 | 0.039 | 0.017 | 47.960 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 108 | VAL | 0 | 0.016 | -0.007 | 46.369 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 109 | LEU | 0 | -0.034 | -0.024 | 49.475 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 110 | SER | 0 | 0.041 | 0.017 | 47.473 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 111 | GLY | 0 | 0.054 | 0.034 | 50.133 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 112 | GLY | 0 | 0.028 | -0.020 | 53.043 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 113 | GLY | 0 | -0.002 | 0.008 | 56.467 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 114 | ALA | 0 | 0.027 | 0.007 | 59.708 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 115 | LYS | 1 | 0.891 | 0.933 | 52.841 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 116 | GLY | 0 | 0.017 | 0.009 | 57.173 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 117 | ALA | 0 | -0.010 | -0.002 | 58.190 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 118 | ALA | 0 | 0.053 | 0.020 | 56.314 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 119 | TYR | 0 | 0.026 | -0.006 | 53.159 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 120 | PRO | 0 | 0.002 | -0.002 | 57.420 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 121 | GLY | 0 | 0.048 | 0.031 | 57.804 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 122 | ALA | 0 | 0.010 | 0.001 | 53.511 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 123 | MET | 0 | -0.041 | -0.016 | 55.025 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 124 | LEU | 0 | 0.011 | 0.007 | 57.323 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 125 | ALA | 0 | 0.051 | 0.041 | 53.722 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 126 | LEU | 0 | -0.011 | -0.011 | 51.168 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 127 | GLU | -1 | -0.966 | -0.990 | 54.599 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 128 | GLU | -1 | -0.876 | -0.917 | 56.134 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 129 | LYS | 1 | 0.793 | 0.891 | 51.804 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 130 | GLY | 0 | -0.002 | 0.011 | 53.700 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 131 | MET | 0 | -0.039 | -0.033 | 47.800 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 132 | LEU | 0 | 0.030 | 0.017 | 53.028 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 133 | ASP | -1 | -0.835 | -0.916 | 55.492 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 134 | GLY | 0 | -0.001 | 0.007 | 52.083 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 135 | ILE | 0 | -0.020 | 0.003 | 50.421 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 136 | ARG | 1 | 0.827 | 0.907 | 50.664 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 137 | SER | 0 | 0.034 | 0.021 | 49.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 138 | MET | 0 | -0.043 | -0.007 | 51.726 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 139 | SER | 0 | 0.058 | 0.020 | 49.132 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 140 | GLY | 0 | -0.007 | 0.007 | 51.959 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 141 | SER | 0 | 0.074 | 0.027 | 50.030 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 142 | SER | 0 | -0.009 | -0.007 | 52.434 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 143 | ALA | 0 | 0.037 | 0.005 | 55.134 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 144 | GLY | 0 | -0.006 | 0.017 | 54.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 145 | GLY | 0 | -0.003 | -0.008 | 55.754 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 146 | ILE | 0 | 0.004 | -0.006 | 57.180 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 147 | THR | 0 | -0.031 | -0.012 | 57.474 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 148 | ALA | 0 | 0.050 | 0.030 | 55.386 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 149 | ALA | 0 | 0.029 | 0.003 | 57.304 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 150 | LEU | 0 | -0.024 | -0.015 | 60.323 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 151 | LEU | 0 | 0.025 | 0.013 | 57.090 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 152 | ALA | 0 | 0.009 | 0.014 | 57.686 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 153 | SER | 0 | -0.075 | -0.053 | 59.185 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 154 | GLY | 0 | 0.056 | 0.028 | 61.853 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 155 | MET | 0 | -0.071 | -0.020 | 63.137 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 156 | SER | 0 | 0.032 | 0.021 | 62.825 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 157 | PRO | 0 | 0.078 | 0.035 | 60.276 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 158 | ALA | 0 | 0.033 | 0.023 | 62.574 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 159 | ALA | 0 | -0.022 | -0.011 | 66.013 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 160 | PHE | 0 | 0.043 | 0.010 | 59.914 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 161 | LYS | 1 | 0.910 | 0.953 | 63.956 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 162 | THR | 0 | -0.040 | -0.017 | 65.042 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 163 | LEU | 0 | -0.050 | -0.028 | 66.381 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 164 | SER | 0 | 0.023 | -0.004 | 63.358 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 165 | ASP | -1 | -0.826 | -0.900 | 65.537 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 166 | LYS | 1 | 0.920 | 0.971 | 67.515 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 167 | MET | 0 | -0.014 | 0.014 | 65.437 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 168 | ASP | -1 | -0.849 | -0.927 | 67.626 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 169 | LEU | 0 | -0.009 | -0.023 | 61.298 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 170 | ILE | 0 | 0.019 | 0.006 | 64.260 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 171 | SER | 0 | 0.017 | 0.023 | 65.928 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 172 | LEU | 0 | -0.037 | -0.016 | 67.437 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 173 | LEU | 0 | -0.040 | -0.031 | 61.694 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 174 | ASP | -1 | -0.961 | -0.967 | 65.782 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 175 | SER | 0 | -0.042 | -0.033 | 67.525 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 176 | SER | 0 | 0.028 | 0.003 | 66.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 177 | ASN | 0 | -0.012 | 0.005 | 68.560 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 178 | LYS | 1 | 0.936 | 0.956 | 67.925 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 179 | LYS | 1 | 0.800 | 0.914 | 65.105 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 180 | LEU | 0 | 0.052 | 0.020 | 63.735 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 181 | LYS | 1 | 0.913 | 0.947 | 65.510 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 182 | LEU | 0 | 0.023 | 0.027 | 61.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 183 | PHE | 0 | 0.026 | 0.007 | 59.182 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 184 | GLN | 0 | -0.004 | -0.007 | 62.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 185 | HIS | 0 | 0.041 | 0.017 | 66.166 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 186 | ILE | 0 | -0.074 | -0.013 | 59.634 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 187 | SER | 0 | -0.036 | -0.023 | 62.220 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 188 | SER | 0 | -0.036 | -0.010 | 64.289 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 204 | GLY | 0 | 0.047 | 0.018 | 53.480 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 205 | PHE | 0 | 0.039 | 0.001 | 54.032 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 206 | SER | 0 | 0.063 | 0.025 | 53.531 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 207 | GLU | -1 | -0.844 | -0.924 | 55.309 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 208 | LEU | 0 | -0.038 | -0.011 | 57.799 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 209 | LEU | 0 | -0.035 | -0.023 | 57.676 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 210 | LEU | 0 | 0.036 | 0.009 | 57.709 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 211 | ASN | 0 | -0.024 | -0.021 | 61.278 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 212 | VAL | 0 | -0.070 | -0.038 | 63.410 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 213 | LEU | 0 | -0.004 | 0.003 | 62.467 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 214 | PRO | 0 | 0.035 | 0.016 | 66.456 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 215 | ARG | 1 | 0.855 | 0.961 | 67.584 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 216 | ILE | 0 | -0.066 | -0.038 | 66.423 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 217 | ASP | -1 | -0.881 | -0.935 | 70.491 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 218 | SER | 0 | -0.078 | -0.061 | 68.445 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 219 | ARG | 1 | 0.839 | 0.908 | 70.781 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 220 | ALA | 0 | -0.001 | -0.010 | 72.046 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 221 | GLU | -1 | -0.813 | -0.886 | 69.648 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 222 | PRO | 0 | 0.017 | -0.003 | 71.752 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 223 | LEU | 0 | 0.045 | 0.027 | 64.509 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 224 | GLU | -1 | -0.714 | -0.846 | 67.081 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 225 | ARG | 1 | 0.832 | 0.899 | 68.843 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 226 | LEU | 0 | 0.010 | 0.012 | 69.271 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 227 | LEU | 0 | 0.016 | 0.010 | 63.946 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 228 | ARG | 1 | 0.853 | 0.940 | 67.643 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 229 | ASP | -1 | -0.835 | -0.895 | 69.441 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 230 | GLU | -1 | -0.816 | -0.907 | 68.306 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 231 | THR | 0 | -0.019 | -0.023 | 64.421 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 232 | ARG | 1 | 0.839 | 0.911 | 66.997 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 233 | LYS | 1 | 0.820 | 0.900 | 69.780 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 234 | ALA | 0 | -0.016 | 0.003 | 66.154 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 235 | VAL | 0 | 0.067 | 0.030 | 64.942 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 236 | LEU | 0 | -0.041 | -0.026 | 67.399 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 237 | GLY | 0 | 0.010 | 0.015 | 70.521 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 238 | GLN | 0 | 0.009 | -0.004 | 64.807 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 239 | ILE | 0 | 0.004 | 0.005 | 67.822 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 240 | ALA | 0 | -0.029 | -0.011 | 69.345 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 241 | THR | 0 | -0.032 | -0.015 | 69.105 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 242 | HIS | 1 | 0.827 | 0.922 | 64.375 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 243 | PRO | 0 | 0.090 | 0.035 | 69.449 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 244 | GLU | -1 | -0.787 | -0.854 | 69.164 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 245 | VAL | 0 | 0.006 | 0.008 | 65.650 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 246 | ALA | 0 | -0.011 | -0.011 | 68.530 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 247 | ARG | 1 | 0.781 | 0.860 | 71.466 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 248 | GLN | 0 | -0.037 | -0.008 | 67.624 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 249 | PRO | 0 | 0.044 | 0.011 | 70.504 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 250 | THR | 0 | 0.003 | -0.006 | 66.229 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 251 | VAL | 0 | 0.040 | 0.034 | 66.673 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 252 | ALA | 0 | 0.024 | 0.014 | 69.087 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 253 | ALA | 0 | -0.028 | -0.014 | 70.807 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 254 | ILE | 0 | 0.001 | 0.001 | 65.866 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 255 | ALA | 0 | 0.009 | 0.001 | 70.190 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 256 | SER | 0 | 0.014 | 0.004 | 72.544 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 257 | ARG | 1 | 0.799 | 0.874 | 67.811 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 258 | LEU | 0 | -0.017 | 0.006 | 68.654 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 259 | GLN | 0 | -0.001 | -0.006 | 73.003 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 260 | SER | 0 | -0.108 | -0.049 | 75.898 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 261 | GLY | 0 | 0.028 | 0.007 | 76.099 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 262 | SER | 0 | -0.042 | -0.015 | 71.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 263 | GLY | 0 | -0.010 | -0.018 | 69.331 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 264 | VAL | 0 | 0.019 | 0.007 | 64.088 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 265 | THR | 0 | 0.017 | 0.013 | 63.800 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 266 | PHE | 0 | 0.028 | 0.001 | 57.345 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 267 | GLY | 0 | 0.067 | 0.029 | 59.623 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 268 | ASP | -1 | -0.802 | -0.854 | 61.185 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 269 | LEU | 0 | -0.033 | -0.021 | 59.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 270 | ASP | -1 | -0.909 | -0.947 | 55.722 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 271 | ARG | 1 | 0.946 | 0.968 | 58.527 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 272 | LEU | 0 | -0.016 | -0.021 | 61.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 273 | SER | 0 | -0.034 | 0.003 | 57.312 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 274 | ALA | 0 | -0.011 | 0.005 | 57.664 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 275 | TYR | 0 | -0.051 | -0.035 | 58.673 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 276 | ILE | 0 | -0.068 | -0.039 | 61.561 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 277 | PRO | 0 | 0.046 | 0.026 | 57.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 278 | GLN | 0 | 0.014 | -0.021 | 58.142 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 279 | ILE | 0 | -0.058 | -0.008 | 60.393 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 280 | LYS | 1 | 0.750 | 0.872 | 55.416 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 281 | THR | 0 | 0.057 | 0.031 | 52.860 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 282 | LEU | 0 | -0.051 | -0.027 | 55.082 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 283 | ASN | 0 | 0.039 | 0.018 | 50.108 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 284 | ILE | 0 | -0.024 | -0.017 | 53.589 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 285 | THR | 0 | 0.008 | 0.012 | 49.244 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 286 | GLY | 0 | 0.036 | 0.012 | 52.579 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 287 | THR | 0 | -0.020 | -0.009 | 49.256 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 288 | ALA | 0 | -0.013 | -0.004 | 52.418 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 289 | MET | 0 | -0.048 | -0.010 | 52.705 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 290 | PHE | 0 | 0.029 | 0.005 | 54.666 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 291 | GLU | -1 | -0.912 | -0.956 | 54.899 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 292 | GLY | 0 | -0.013 | -0.021 | 54.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 293 | ARG | 1 | 0.858 | 0.908 | 47.534 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 294 | PRO | 0 | 0.021 | 0.015 | 48.336 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 295 | GLN | 0 | -0.004 | 0.002 | 49.695 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 296 | LEU | 0 | 0.022 | 0.020 | 46.670 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 297 | VAL | 0 | -0.031 | -0.016 | 50.477 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 298 | VAL | 0 | 0.026 | 0.005 | 49.713 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 299 | PHE | 0 | -0.018 | -0.007 | 53.125 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 300 | ASN | 0 | 0.095 | 0.039 | 51.278 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 301 | ALA | 0 | 0.026 | 0.007 | 55.416 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 302 | SER | 0 | -0.002 | 0.010 | 52.399 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 303 | HIS | 0 | 0.005 | 0.000 | 50.263 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 304 | THR | 0 | -0.035 | -0.029 | 55.565 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 305 | PRO | 0 | 0.028 | 0.025 | 58.293 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 306 | ASP | -1 | -0.909 | -0.962 | 60.435 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 307 | LEU | 0 | -0.044 | -0.001 | 60.615 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 308 | GLU | -1 | -0.767 | -0.870 | 63.295 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 309 | VAL | 0 | 0.051 | 0.009 | 61.051 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 310 | ALA | 0 | -0.017 | 0.001 | 62.581 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 311 | GLN | 0 | 0.005 | 0.000 | 64.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 312 | ALA | 0 | 0.020 | 0.017 | 59.566 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 313 | ALA | 0 | 0.021 | 0.007 | 59.941 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 314 | HIS | 0 | -0.070 | -0.042 | 61.020 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 315 | ILE | 0 | 0.005 | -0.005 | 60.090 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 316 | SER | 0 | -0.007 | 0.010 | 56.546 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 317 | GLY | 0 | -0.039 | -0.021 | 57.900 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 318 | SER | 0 | -0.094 | -0.052 | 59.959 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 319 | PHE | 0 | -0.023 | -0.005 | 55.950 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 320 | PRO | 0 | 0.008 | 0.010 | 55.191 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 349 | ILE | 0 | -0.015 | -0.028 | 49.097 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 350 | ASN | 0 | 0.026 | 0.018 | 47.809 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 351 | VAL | 0 | 0.006 | 0.007 | 47.307 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 352 | PRO | 0 | 0.010 | 0.009 | 42.395 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | B | 353 | VAL | 0 | 0.074 | 0.030 | 42.742 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 354 | PRO | 0 | 0.016 | -0.003 | 39.388 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 355 | GLU | -1 | -0.847 | -0.903 | 41.656 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 356 | MET | 0 | -0.081 | -0.032 | 44.439 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 357 | ILE | 0 | -0.044 | -0.003 | 41.066 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 358 | ASP | -1 | -0.900 | -0.943 | 42.766 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 359 | LYS | 1 | 0.906 | 0.949 | 35.897 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 360 | ASN | 0 | -0.002 | -0.007 | 39.815 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 361 | PHE | 0 | -0.059 | -0.031 | 38.005 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 362 | ASP | -1 | -0.832 | -0.923 | 37.359 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 363 | SER | 0 | -0.070 | -0.052 | 36.708 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 364 | GLY | 0 | 0.003 | 0.001 | 33.644 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 365 | PRO | 0 | -0.016 | -0.016 | 30.343 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 366 | LEU | 0 | -0.034 | -0.007 | 32.722 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 367 | ARG | 1 | 0.780 | 0.876 | 34.828 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 368 | ARG | 1 | 0.977 | 0.984 | 37.380 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 369 | ASN | 0 | -0.036 | -0.038 | 40.994 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 370 | ASP | -1 | -0.722 | -0.812 | 40.399 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 371 | ASN | 0 | -0.030 | -0.022 | 41.865 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 372 | LEU | 0 | 0.007 | 0.013 | 44.222 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 373 | ILE | 0 | -0.017 | -0.015 | 42.548 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 374 | LEU | 0 | -0.022 | -0.008 | 46.546 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 375 | GLU | -1 | -0.865 | -0.941 | 43.879 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 376 | PHE | 0 | -0.050 | -0.020 | 48.594 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 377 | GLU | -1 | -0.880 | -0.922 | 47.471 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 395 | LYS | 1 | 0.966 | 0.973 | 25.023 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 396 | GLY | 0 | 0.006 | 0.014 | 29.513 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 397 | TRP | 0 | -0.027 | -0.030 | 20.509 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | B | 398 | VAL | 0 | 0.028 | 0.009 | 26.298 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | B | 399 | VAL | 0 | -0.024 | -0.011 | 19.787 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | B | 400 | GLY | 0 | 0.027 | 0.027 | 22.313 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 401 | VAL | 0 | -0.009 | 0.002 | 22.572 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 402 | PRO | 0 | 0.006 | 0.009 | 18.170 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 413 | GLU | -1 | -0.794 | -0.899 | 34.732 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 414 | GLY | 0 | 0.027 | 0.017 | 32.837 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 415 | LEU | 0 | 0.046 | 0.000 | 33.783 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 416 | GLU | -1 | -0.984 | -0.981 | 29.575 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 417 | GLU | -1 | -0.764 | -0.873 | 33.899 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 418 | LEU | 0 | 0.007 | 0.006 | 35.391 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 419 | ARG | 1 | 0.837 | 0.916 | 33.335 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 420 | GLU | -1 | -0.874 | -0.918 | 34.280 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 421 | GLN | 0 | -0.021 | -0.008 | 38.598 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 422 | THR | 0 | -0.049 | -0.025 | 41.725 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 423 | VAL | 0 | -0.018 | -0.003 | 43.625 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 424 | VAL | 0 | 0.000 | 0.005 | 45.213 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 425 | VAL | 0 | -0.020 | -0.020 | 47.702 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 426 | PRO | 0 | -0.041 | -0.016 | 51.495 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 447 | PRO | 0 | 0.007 | -0.029 | 66.587 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 448 | ASP | -1 | -0.882 | -0.926 | 67.012 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 449 | GLU | -1 | -0.922 | -0.961 | 66.486 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 450 | ILE | 0 | 0.002 | -0.007 | 62.276 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 451 | LYS | 1 | 0.844 | 0.937 | 62.454 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 452 | ALA | 0 | 0.026 | 0.009 | 62.267 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 453 | HIS | 0 | 0.075 | 0.045 | 58.698 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 454 | LEU | 0 | -0.053 | -0.041 | 57.311 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 455 | GLN | 0 | -0.092 | -0.064 | 57.320 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 456 | GLU | -1 | -0.904 | -0.936 | 58.039 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 457 | ARG | 1 | 0.965 | 0.986 | 52.973 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 458 | LEU | 0 | -0.053 | -0.025 | 51.843 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 459 | GLN | 0 | -0.029 | -0.014 | 53.285 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 460 | GLU | -1 | -0.910 | -0.953 | 53.581 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 461 | ARG | 1 | 0.858 | 0.914 | 48.056 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 462 | VAL | 0 | -0.016 | -0.024 | 49.005 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 463 | GLY | 0 | 0.043 | 0.019 | 49.631 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 464 | GLU | -1 | -0.822 | -0.893 | 47.436 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 465 | HIS | 0 | -0.108 | -0.054 | 42.570 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 466 | LEU | 0 | -0.012 | -0.024 | 45.115 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 467 | GLU | -1 | -0.880 | -0.935 | 46.651 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 468 | LYS | 1 | 0.846 | 0.894 | 41.929 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 469 | ARG | 1 | 0.822 | 0.899 | 41.313 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 470 | LEU | 0 | -0.036 | -0.017 | 41.340 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 471 | GLN | 0 | -0.038 | -0.008 | 40.247 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 472 | ALA | 0 | -0.041 | 0.001 | 37.170 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 473 | SER | 0 | -0.014 | -0.023 | 34.677 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 474 | GLU | -1 | -0.866 | -0.914 | 33.487 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 475 | ARG | 1 | 0.893 | 0.922 | 28.237 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 476 | HIS | 0 | -0.004 | 0.017 | 28.163 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 477 | THR | 0 | -0.003 | 0.002 | 22.477 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 478 | PHE | 0 | -0.003 | 0.008 | 25.362 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 479 | ALA | 0 | 0.010 | -0.007 | 22.657 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 480 | SER | 0 | -0.014 | -0.003 | 23.658 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 481 | LEU | 0 | 0.055 | 0.018 | 26.742 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 482 | ASP | -1 | -0.801 | -0.884 | 30.065 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 483 | GLU | -1 | -0.822 | -0.921 | 26.489 | -0.194 | -0.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 484 | ALA | 0 | -0.001 | 0.004 | 29.827 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 485 | LEU | 0 | -0.020 | -0.026 | 31.413 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 486 | LEU | 0 | -0.052 | -0.023 | 32.741 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 487 | ALA | 0 | -0.030 | -0.003 | 32.605 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 488 | LEU | 0 | -0.050 | -0.008 | 34.750 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 489 | ASP | -1 | -0.741 | -0.868 | 37.831 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 490 | ASP | -1 | -0.732 | -0.862 | 41.243 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 491 | SER | 0 | 0.005 | 0.019 | 43.928 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 492 | MET | 0 | -0.077 | -0.024 | 39.648 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 493 | LEU | 0 | 0.022 | 0.017 | 38.802 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 494 | THR | 0 | -0.014 | -0.021 | 41.384 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 495 | SER | 0 | -0.054 | -0.038 | 42.908 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 496 | VAL | 0 | 0.002 | -0.001 | 37.820 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 497 | ALA | 0 | 0.009 | 0.011 | 41.151 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 498 | GLN | 0 | -0.063 | -0.027 | 43.037 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 499 | GLN | 0 | -0.061 | -0.032 | 41.750 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 500 | ASN | 0 | -0.002 | -0.002 | 38.971 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 501 | PRO | 0 | 0.049 | 0.033 | 40.149 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 502 | GLU | -1 | -0.839 | -0.918 | 38.279 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 503 | ILE | 0 | -0.078 | -0.043 | 34.995 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 504 | THR | 0 | 0.018 | 0.006 | 36.745 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 505 | ASP | -1 | -0.902 | -0.929 | 39.238 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 506 | GLY | 0 | -0.047 | -0.028 | 38.412 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 507 | ALA | 0 | 0.061 | 0.019 | 37.061 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 508 | VAL | 0 | 0.021 | 0.007 | 38.923 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 509 | ALA | 0 | -0.002 | 0.004 | 42.424 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 510 | PHE | 0 | -0.059 | -0.033 | 38.225 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 511 | ARG | 1 | 0.853 | 0.908 | 38.479 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 512 | GLN | 0 | -0.002 | -0.006 | 42.958 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 513 | LYS | 1 | 0.948 | 0.988 | 42.105 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 514 | ALA | 0 | 0.033 | 0.020 | 42.591 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 515 | ARG | 1 | 0.727 | 0.825 | 43.102 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 516 | ASP | -1 | -0.883 | -0.936 | 47.526 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 517 | ALA | 0 | -0.038 | -0.025 | 46.641 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 518 | PHE | 0 | 0.004 | -0.013 | 42.648 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 519 | THR | 0 | -0.026 | -0.008 | 48.660 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 520 | GLU | -1 | -0.820 | -0.886 | 51.771 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 521 | LEU | 0 | -0.002 | -0.010 | 47.817 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 522 | THR | 0 | 0.010 | 0.010 | 51.761 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 523 | VAL | 0 | -0.007 | -0.001 | 53.709 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 524 | ALA | 0 | -0.012 | 0.008 | 54.311 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 525 | ILE | 0 | -0.015 | -0.015 | 51.216 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 526 | VAL | 0 | -0.021 | -0.012 | 55.830 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 527 | SER | 0 | -0.078 | -0.052 | 58.831 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 528 | ALA | 0 | -0.034 | -0.006 | 58.351 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 529 | ASN | 0 | -0.096 | -0.039 | 60.337 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 530 | GLY | 0 | 0.034 | 0.013 | 59.907 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 531 | LEU | 0 | -0.018 | 0.001 | 53.573 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 532 | ALA | 0 | -0.010 | 0.005 | 55.655 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 533 | GLY | 0 | 0.044 | 0.007 | 57.960 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 534 | ARG | 1 | 0.896 | 0.945 | 57.655 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 535 | LEU | 0 | -0.029 | -0.015 | 56.599 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 536 | LYS | 1 | 0.874 | 0.935 | 48.539 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 537 | LEU | 0 | 0.013 | 0.009 | 49.946 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 538 | ASP | -1 | -0.753 | -0.891 | 54.445 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 539 | GLU | -1 | -0.916 | -0.941 | 54.569 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 540 | ALA | 0 | 0.064 | 0.040 | 54.602 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 541 | MET | 0 | 0.000 | -0.001 | 52.176 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 542 | ARG | 1 | 0.819 | 0.911 | 50.282 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 543 | SER | 0 | -0.005 | -0.018 | 49.670 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 544 | ALA | 0 | 0.038 | 0.034 | 49.984 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 545 | LEU | 0 | -0.017 | -0.022 | 45.844 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 546 | GLN | 0 | 0.006 | 0.000 | 45.287 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 547 | ARG | 1 | 0.778 | 0.876 | 45.196 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 548 | LEU | 0 | 0.020 | 0.011 | 43.147 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 549 | ASP | -1 | -0.785 | -0.899 | 41.090 | -0.107 | -0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 550 | ALA | 0 | -0.064 | -0.028 | 40.156 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 551 | LEU | 0 | -0.049 | -0.021 | 40.290 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 552 | ALA | 0 | -0.017 | 0.003 | 36.927 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 553 | ASP | -1 | -0.873 | -0.925 | 35.398 | -0.146 | -0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | B | 554 | THR | 0 | -0.032 | -0.030 | 30.384 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | B | 555 | PRO | 0 | 0.004 | -0.008 | 27.601 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | B | 556 | GLU | -1 | -0.833 | -0.904 | 27.281 | -0.197 | -0.197 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | B | 557 | ARG | 1 | 0.788 | 0.858 | 31.099 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | B | 558 | LEU | 0 | -0.024 | -0.008 | 33.676 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | B | 559 | ALA | 0 | -0.022 | -0.015 | 32.242 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 560 | TRP | 0 | 0.049 | 0.024 | 34.336 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 561 | LEU | 0 | 0.015 | 0.008 | 36.405 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 562 | ALA | 0 | -0.010 | -0.009 | 37.152 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 563 | ALA | 0 | -0.024 | -0.007 | 36.952 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 564 | GLU | -1 | -0.803 | -0.871 | 39.009 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 565 | LEU | 0 | -0.062 | -0.028 | 41.892 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 566 | ASN | 0 | -0.092 | -0.082 | 41.179 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 567 | HIS | 0 | -0.026 | 0.013 | 43.497 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 568 | ALA | 0 | 0.023 | -0.001 | 45.164 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 569 | ASP | -1 | -0.878 | -0.929 | 47.299 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | B | 570 | ASN | 0 | -0.055 | -0.013 | 48.906 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | B | 571 | VAL | 0 | 0.065 | 0.006 | 50.720 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | B | 572 | ASP | -1 | -0.856 | -0.926 | 53.366 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | B | 573 | HIS | 0 | -0.031 | -0.031 | 47.771 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | B | 574 | GLN | 0 | -0.004 | 0.001 | 47.888 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | B | 575 | GLN | 0 | -0.034 | -0.027 | 49.857 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | B | 576 | LEU | 0 | -0.008 | -0.004 | 48.534 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | B | 577 | LEU | 0 | -0.027 | -0.019 | 44.367 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | B | 578 | ASP | -1 | -0.887 | -0.941 | 47.844 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | B | 579 | ALA | 0 | -0.072 | -0.027 | 50.224 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | B | 580 | MET | 0 | -0.046 | -0.026 | 47.802 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | B | 581 | ARG | 1 | 0.956 | 0.978 | 45.017 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | B | 582 | GLY | 0 | -0.053 | -0.029 | 44.911 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | B | 583 | GLN | 0 | -0.013 | 0.009 | 45.929 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | B | 584 | THR | 0 | 0.011 | 0.010 | 42.819 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | B | 585 | VAL | 0 | -0.009 | -0.008 | 43.571 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | B | 586 | GLN | 0 | -0.030 | -0.026 | 43.578 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | B | 587 | SER | 0 | -0.001 | -0.005 | 43.095 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | B | 588 | PRO | 0 | 0.021 | 0.013 | 38.144 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | B | 589 | VAL | 0 | 0.063 | 0.030 | 39.091 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | B | 590 | LEU | 0 | 0.013 | 0.009 | 40.576 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | B | 591 | ALA | 0 | -0.014 | -0.015 | 39.691 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | B | 592 | ALA | 0 | -0.019 | -0.006 | 36.571 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | B | 593 | ALA | 0 | 0.047 | 0.023 | 38.076 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | B | 594 | LEU | 0 | 0.002 | 0.013 | 40.718 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | B | 595 | ALA | 0 | -0.048 | -0.026 | 36.725 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | B | 596 | GLU | -1 | -0.763 | -0.859 | 35.984 | -0.110 | -0.110 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | B | 597 | ALA | 0 | 0.059 | 0.038 | 38.203 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | B | 598 | GLN | 0 | -0.051 | -0.021 | 39.966 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | B | 599 | ARG | 1 | 0.893 | 0.930 | 33.769 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | B | 600 | ARG | 1 | 0.900 | 0.944 | 37.805 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | B | 601 | LYS | 1 | 0.944 | 0.981 | 40.083 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | B | 602 | VAL | 0 | -0.053 | -0.030 | 37.801 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | B | 603 | ALA | 0 | 0.067 | 0.034 | 37.580 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | B | 604 | VAL | 0 | -0.004 | -0.002 | 39.227 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | B | 605 | ILE | 0 | -0.047 | -0.021 | 42.841 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | B | 606 | ALA | 0 | 0.010 | 0.001 | 38.573 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | B | 607 | GLU | -1 | -0.719 | -0.825 | 40.642 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | B | 608 | ASN | 0 | 0.002 | -0.001 | 41.868 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | B | 609 | ILE | 0 | 0.001 | 0.016 | 42.191 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | B | 610 | ARG | 1 | 0.719 | 0.816 | 38.634 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | B | 611 | LYS | 1 | 0.827 | 0.904 | 42.062 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | B | 612 | GLU | -1 | -0.849 | -0.931 | 45.207 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | B | 613 | VAL | 0 | -0.090 | -0.049 | 44.240 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | B | 614 | ILE | 0 | 0.009 | 0.000 | 38.823 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | B | 615 | PHE | 0 | 0.009 | 0.006 | 42.892 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | B | 616 | PRO | 0 | 0.006 | 0.008 | 44.209 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | B | 617 | SER | 0 | -0.047 | -0.048 | 44.541 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | B | 618 | LEU | 0 | -0.016 | 0.010 | 38.970 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | B | 619 | TYR | 0 | -0.009 | -0.008 | 40.316 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | B | 620 | ARG | 1 | 0.890 | 0.972 | 45.095 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | B | 621 | PRO | 0 | -0.003 | -0.016 | 46.760 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | B | 622 | GLY | 0 | -0.007 | -0.008 | 47.444 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | B | 623 | GLN | 0 | -0.068 | -0.036 | 42.979 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | B | 624 | PRO | 0 | 0.028 | 0.017 | 42.717 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | B | 625 | ASP | -1 | -0.834 | -0.928 | 37.810 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | B | 626 | SER | 0 | -0.022 | -0.010 | 37.380 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | B | 627 | ASN | 0 | 0.020 | -0.009 | 37.879 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | B | 628 | VAL | 0 | 0.007 | 0.015 | 37.234 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | B | 629 | ALA | 0 | -0.015 | -0.007 | 33.792 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | B | 630 | LEU | 0 | -0.018 | 0.000 | 34.576 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | B | 631 | LEU | 0 | -0.006 | -0.011 | 36.300 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | B | 632 | ARG | 1 | 0.957 | 0.983 | 33.513 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | B | 633 | ARG | 1 | 0.834 | 0.904 | 31.038 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | B | 634 | ALA | 0 | 0.028 | 0.016 | 33.102 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | B | 635 | GLU | -1 | -0.893 | -0.960 | 35.333 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | B | 636 | GLU | -1 | -0.827 | -0.901 | 28.145 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | B | 637 | GLN | 0 | -0.027 | -0.034 | 31.910 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | B | 638 | LEU | 0 | -0.042 | -0.024 | 33.098 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | B | 639 | ARG | 1 | 0.797 | 0.886 | 29.892 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | B | 640 | HIS | 0 | -0.057 | -0.032 | 28.398 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | B | 641 | ALA | 0 | -0.037 | 0.014 | 31.887 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | B | 642 | THR | 0 | -0.030 | -0.022 | 31.943 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | B | 643 | SER | 0 | -0.062 | -0.054 | 35.066 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | B | 644 | PRO | 0 | 0.047 | -0.007 | 37.524 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | B | 645 | ALA | 0 | -0.012 | 0.001 | 37.113 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | B | 646 | GLU | -1 | -0.762 | -0.855 | 32.103 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | B | 647 | ILE | 0 | 0.013 | 0.014 | 35.979 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | B | 648 | ASN | 0 | 0.001 | -0.014 | 38.916 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | B | 649 | GLN | 0 | -0.039 | -0.016 | 34.293 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | B | 650 | ALA | 0 | 0.032 | 0.023 | 36.497 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | B | 651 | LEU | 0 | -0.031 | -0.013 | 37.503 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | B | 652 | ASN | 0 | 0.008 | 0.000 | 39.118 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | B | 653 | ASP | -1 | -0.728 | -0.807 | 34.813 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | B | 654 | ILE | 0 | -0.020 | 0.002 | 38.241 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | B | 655 | VAL | 0 | -0.091 | -0.059 | 40.832 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | B | 656 | ASP | -1 | -0.932 | -0.966 | 40.022 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | B | 657 | ASN | 0 | -0.091 | -0.051 | 37.598 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | B | 658 | TYR | 0 | -0.009 | 0.008 | 40.613 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | B | 659 | SER | 0 | -0.029 | -0.005 | 42.757 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | B | 673 | THR | 0 | 0.059 | 0.011 | 51.491 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | B | 674 | THR | 0 | 0.004 | 0.024 | 44.887 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | B | 675 | VAL | 0 | 0.074 | 0.038 | 45.630 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | B | 676 | GLU | -1 | -0.854 | -0.911 | 47.481 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | B | 677 | MET | 0 | 0.028 | 0.020 | 48.476 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | B | 678 | ALA | 0 | 0.023 | 0.020 | 44.291 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | B | 679 | LYS | 1 | 0.821 | 0.882 | 46.163 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | B | 680 | ALA | 0 | 0.003 | 0.013 | 48.117 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | B | 681 | TRP | 0 | -0.021 | 0.002 | 45.786 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | B | 682 | ARG | 1 | 0.859 | 0.940 | 43.492 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | B | 683 | ASN | 0 | -0.092 | -0.060 | 46.201 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |