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: VK5L1
Calculation Name: 5LP5-A-Xray372
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5LP5
Chain ID: A
UniProt ID: O26085
Base Structure: X-ray
Registration Date: 2023-09-26
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 534 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -10561391.740742 |
|---|---|
| FMO2-HF: Nuclear repulsion | 10352331.774084 |
| FMO2-HF: Total energy | -209059.966658 |
| FMO2-MP2: Total energy | -209679.758841 |
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:41:ARG)
Summations of interaction energy for
fragment #1(A:41:ARG)
| 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. |
| 72.301 | 73.848 | -0.002 | -0.678 | -0.866 | -0.001 |
Interaction energy analysis for fragmet #1(A:41:ARG)
| 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 | 43 | MET | 0 | 0.021 | 0.007 | 3.692 | -4.590 | -3.043 | -0.002 | -0.678 | -0.866 | -0.001 |
| 4 | A | 44 | THR | 0 | -0.032 | -0.009 | 6.084 | 1.822 | 1.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 45 | LYS | 1 | 0.994 | 1.006 | 9.240 | 16.219 | 16.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 46 | LYS | 1 | 0.940 | 0.983 | 13.031 | 15.513 | 15.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 47 | GLU | -1 | -0.897 | -0.949 | 16.045 | -13.561 | -13.561 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 48 | PHE | 0 | 0.011 | -0.004 | 19.479 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 49 | LEU | 0 | -0.045 | -0.018 | 22.109 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 50 | VAL | 0 | 0.032 | 0.001 | 25.035 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 51 | PRO | 0 | -0.021 | 0.015 | 28.440 | 0.134 | 0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 52 | THR | 0 | -0.016 | -0.012 | 31.430 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 53 | ARG | 1 | 0.817 | 0.892 | 34.715 | 7.608 | 7.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 54 | GLY | 0 | 0.052 | 0.022 | 37.421 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 55 | ASN | 0 | 0.012 | 0.000 | 39.703 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 56 | ILE | 0 | -0.001 | -0.003 | 43.125 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 57 | THR | 0 | 0.014 | -0.005 | 46.348 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 58 | ASP | -1 | -0.781 | -0.885 | 49.012 | -5.497 | -5.497 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 59 | ARG | 1 | 0.836 | 0.918 | 52.072 | 5.261 | 5.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 60 | ASN | 0 | -0.093 | -0.054 | 53.997 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 61 | ASP | -1 | -0.912 | -0.949 | 50.031 | -5.998 | -5.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 62 | GLU | -1 | -0.932 | -0.964 | 50.827 | -5.576 | -5.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 63 | PHE | 0 | 0.003 | -0.014 | 45.176 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 64 | LEU | 0 | -0.049 | -0.031 | 49.398 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 65 | ALA | 0 | -0.019 | -0.015 | 46.057 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 66 | THR | 0 | -0.018 | 0.001 | 43.625 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 67 | ASN | 0 | 0.001 | -0.004 | 38.601 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 68 | GLU | -1 | -0.932 | -0.963 | 41.819 | -6.541 | -6.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 69 | LEU | 0 | 0.006 | 0.012 | 35.973 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 70 | VAL | 0 | -0.050 | -0.027 | 38.778 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 71 | PHE | 0 | 0.013 | -0.005 | 35.449 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 72 | GLY | 0 | 0.013 | -0.006 | 35.868 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 73 | VAL | 0 | -0.019 | -0.003 | 35.023 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 74 | PHE | 0 | 0.009 | -0.001 | 30.533 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 75 | LEU | 0 | 0.002 | 0.005 | 31.209 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 76 | PRO | 0 | 0.005 | 0.003 | 26.441 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 77 | SER | 0 | -0.034 | -0.039 | 25.737 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 78 | GLY | 0 | -0.006 | 0.006 | 26.321 | -0.327 | -0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 79 | LEU | 0 | 0.000 | 0.008 | 27.592 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 80 | LYS | 1 | 0.958 | 0.967 | 29.270 | 10.492 | 10.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 81 | GLN | 0 | 0.075 | 0.021 | 32.547 | 0.288 | 0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 82 | LYS | 1 | 0.893 | 0.944 | 36.130 | 8.248 | 8.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 83 | ASP | -1 | -0.834 | -0.930 | 32.397 | -9.225 | -9.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 84 | LEU | 0 | -0.005 | -0.002 | 33.937 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 85 | LEU | 0 | 0.009 | 0.005 | 35.843 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 86 | GLU | -1 | -0.823 | -0.902 | 38.108 | -7.932 | -7.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 87 | LYS | 1 | 0.885 | 0.946 | 30.950 | 9.747 | 9.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 88 | ILE | 0 | 0.012 | 0.009 | 37.584 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 89 | GLU | -1 | -0.936 | -0.963 | 39.938 | -6.920 | -6.920 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 90 | ILE | 0 | -0.071 | -0.037 | 37.902 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 91 | ILE | 0 | 0.001 | -0.015 | 36.404 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 92 | GLN | 0 | -0.009 | -0.001 | 40.919 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 93 | LYS | 1 | 0.908 | 0.955 | 43.385 | 7.200 | 7.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 94 | PHE | 0 | -0.044 | -0.020 | 39.452 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 95 | PHE | 0 | -0.020 | -0.008 | 40.599 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 96 | PRO | 0 | 0.026 | 0.019 | 45.755 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 97 | ASN | 0 | -0.045 | -0.025 | 48.697 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 98 | PHE | 0 | 0.017 | 0.021 | 44.598 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 99 | SER | 0 | 0.063 | 0.036 | 47.585 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 100 | LYS | 1 | 0.999 | 0.973 | 45.157 | 6.575 | 6.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 101 | GLU | -1 | -0.898 | -0.934 | 44.039 | -6.588 | -6.588 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 102 | THR | 0 | -0.048 | -0.034 | 44.302 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 103 | LEU | 0 | 0.005 | -0.004 | 40.946 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 104 | LEU | 0 | 0.030 | 0.022 | 39.733 | -0.229 | -0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 105 | ASN | 0 | -0.026 | -0.019 | 39.442 | -0.288 | -0.288 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 106 | ASN | 0 | -0.050 | -0.040 | 38.960 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 107 | TYR | 0 | -0.050 | -0.007 | 30.887 | -0.238 | -0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 108 | GLN | 0 | -0.005 | -0.003 | 32.283 | -0.293 | -0.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 109 | LYS | 1 | 0.965 | 0.991 | 35.624 | 7.825 | 7.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 110 | GLU | -1 | -0.930 | -0.964 | 35.447 | -7.979 | -7.979 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 111 | ASN | 0 | -0.046 | -0.031 | 35.345 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 112 | SER | 0 | 0.023 | 0.026 | 29.381 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 113 | LEU | 0 | -0.046 | -0.030 | 27.165 | 0.223 | 0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 114 | TYR | 0 | 0.073 | 0.030 | 25.433 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 115 | ASN | 0 | -0.012 | -0.002 | 22.336 | -0.865 | -0.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 116 | HIS | 0 | 0.012 | 0.006 | 18.349 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 117 | ASN | 0 | -0.020 | -0.007 | 20.574 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 118 | LEU | 0 | -0.002 | 0.019 | 23.886 | 0.279 | 0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 119 | ILE | 0 | 0.073 | 0.043 | 27.363 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 120 | LYS | 1 | 0.906 | 0.958 | 30.921 | 8.559 | 8.559 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 121 | VAL | 0 | 0.005 | 0.003 | 34.002 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 122 | VAL | 0 | 0.011 | 0.016 | 36.827 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 123 | GLY | 0 | 0.010 | -0.010 | 37.881 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 124 | PHE | 0 | -0.032 | -0.014 | 39.288 | 0.183 | 0.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 125 | ILE | 0 | 0.014 | 0.027 | 39.206 | 0.180 | 0.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 126 | PRO | 0 | 0.038 | 0.009 | 41.872 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 127 | TYR | 0 | 0.079 | 0.033 | 38.541 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 128 | ALA | 0 | 0.024 | 0.007 | 43.071 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 129 | THR | 0 | -0.007 | -0.007 | 44.888 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 130 | MET | 0 | 0.013 | 0.022 | 38.265 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 131 | GLN | 0 | -0.028 | 0.005 | 41.968 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 132 | PRO | 0 | -0.004 | -0.005 | 43.342 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 133 | LEU | 0 | -0.049 | -0.025 | 41.592 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 134 | TYR | 0 | 0.070 | 0.026 | 33.053 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 135 | ALA | 0 | 0.034 | 0.007 | 37.436 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 136 | LYS | 1 | 0.956 | 0.972 | 38.066 | 6.788 | 6.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 137 | LEU | 0 | 0.001 | -0.009 | 36.120 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 138 | ILE | 0 | -0.016 | 0.006 | 32.111 | -0.196 | -0.196 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 139 | GLN | 0 | -0.061 | -0.016 | 33.543 | -0.186 | -0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 140 | THR | 0 | -0.049 | -0.013 | 34.939 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 141 | GLN | 0 | 0.057 | 0.009 | 29.689 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 142 | GLY | 0 | -0.035 | -0.010 | 29.345 | -0.292 | -0.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 143 | ILE | 0 | -0.037 | -0.025 | 30.394 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 144 | PHE | 0 | 0.023 | 0.030 | 26.205 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 145 | ALA | 0 | 0.011 | -0.005 | 31.511 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 146 | LEU | 0 | -0.029 | -0.013 | 29.045 | -0.111 | -0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 147 | PRO | 0 | 0.000 | 0.008 | 31.317 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 148 | LEU | 0 | -0.044 | -0.036 | 33.024 | -0.254 | -0.254 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 149 | ASP | -1 | -0.788 | -0.888 | 35.424 | -7.982 | -7.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 150 | LYS | 1 | 0.878 | 0.958 | 37.573 | 6.732 | 6.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 151 | ARG | 1 | 0.794 | 0.888 | 40.983 | 7.229 | 7.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 152 | TYR | 0 | 0.044 | 0.002 | 43.014 | 0.123 | 0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 153 | TYR | 0 | 0.038 | -0.002 | 45.700 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 154 | PRO | 0 | 0.022 | 0.022 | 48.802 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 155 | ASN | 0 | -0.074 | -0.047 | 51.569 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 156 | ASN | 0 | -0.003 | -0.001 | 53.350 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 157 | ALA | 0 | 0.043 | 0.023 | 54.049 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 158 | LEU | 0 | -0.021 | -0.002 | 56.054 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 159 | ALA | 0 | 0.061 | 0.025 | 55.021 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 160 | SER | 0 | 0.006 | 0.011 | 53.764 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 161 | HIS | 1 | 0.803 | 0.885 | 53.348 | 5.323 | 5.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 162 | VAL | 0 | -0.025 | 0.002 | 52.469 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 163 | LEU | 0 | 0.009 | -0.005 | 49.723 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 164 | GLY | 0 | 0.018 | 0.018 | 48.686 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 165 | TYR | 0 | -0.018 | -0.020 | 46.293 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 166 | VAL | 0 | 0.029 | 0.015 | 41.400 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 167 | GLY | 0 | -0.014 | -0.016 | 41.944 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 168 | VAL | 0 | 0.015 | 0.009 | 37.589 | -0.145 | -0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 169 | ALA | 0 | 0.009 | 0.012 | 35.735 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 170 | SER | 0 | -0.012 | 0.004 | 37.782 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 171 | LEU | 0 | 0.075 | 0.005 | 35.923 | -0.109 | -0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 172 | GLN | 0 | -0.047 | -0.020 | 36.756 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 173 | ASP | -1 | -0.766 | -0.900 | 37.866 | -7.628 | -7.628 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 174 | LEU | 0 | -0.052 | -0.019 | 32.142 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 175 | LYS | 1 | 0.923 | 0.970 | 33.337 | 8.048 | 8.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 176 | ASP | -1 | -0.968 | -0.972 | 35.213 | -7.792 | -7.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 177 | ASP | -1 | -0.936 | -0.981 | 33.877 | -8.815 | -8.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 178 | GLU | -1 | -0.901 | -0.944 | 28.266 | -10.689 | -10.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 179 | GLU | -1 | -0.891 | -0.951 | 28.890 | -10.180 | -10.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 180 | ASN | 0 | -0.032 | -0.043 | 30.540 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 181 | GLN | 0 | -0.037 | -0.018 | 25.804 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 182 | TYR | 0 | -0.036 | -0.012 | 23.653 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 183 | SER | 0 | -0.004 | -0.006 | 28.828 | -0.133 | -0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 184 | GLN | 0 | -0.003 | -0.008 | 30.603 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 185 | ILE | 0 | -0.054 | -0.022 | 34.312 | 0.282 | 0.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 186 | VAL | 0 | 0.021 | 0.029 | 36.720 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 187 | GLY | 0 | 0.004 | -0.007 | 39.203 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 188 | LYS | 1 | 0.789 | 0.911 | 41.538 | 7.338 | 7.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 189 | THR | 0 | -0.004 | -0.019 | 45.251 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 190 | GLY | 0 | 0.042 | 0.016 | 47.839 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 191 | ILE | 0 | 0.064 | 0.040 | 46.777 | -0.137 | -0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 192 | GLU | -1 | -0.742 | -0.823 | 43.514 | -7.167 | -7.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 193 | LYS | 1 | 0.912 | 0.965 | 43.070 | 6.576 | 6.576 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 194 | GLU | -1 | -0.956 | -0.987 | 43.551 | -6.566 | -6.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 195 | TYR | 0 | -0.050 | -0.044 | 43.153 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 196 | ASN | 0 | 0.063 | 0.040 | 37.612 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 197 | LYS | 1 | 0.949 | 0.964 | 36.444 | 7.839 | 7.839 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 198 | LEU | 0 | -0.022 | 0.001 | 36.727 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 199 | LEU | 0 | -0.011 | -0.003 | 37.918 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 200 | GLN | 0 | -0.010 | 0.014 | 33.734 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 201 | GLY | 0 | 0.022 | 0.021 | 33.914 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 202 | LYS | 1 | 0.927 | 0.961 | 29.492 | 9.455 | 9.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 203 | VAL | 0 | 0.007 | 0.005 | 25.611 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 204 | GLY | 0 | 0.010 | 0.016 | 24.414 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 205 | TYR | 0 | -0.147 | -0.134 | 17.352 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 206 | LYS | 1 | 0.967 | 0.980 | 17.549 | 13.641 | 13.641 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 207 | ILE | 0 | -0.002 | 0.014 | 11.893 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 208 | MET | 0 | -0.021 | -0.006 | 12.578 | 0.165 | 0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 209 | ARG | 1 | 0.973 | 0.980 | 6.155 | 25.739 | 25.739 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 210 | VAL | 0 | 0.041 | 0.029 | 8.935 | 1.638 | 1.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 211 | ASN | 0 | -0.017 | -0.015 | 8.368 | -2.120 | -2.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 212 | ALA | 0 | 0.069 | 0.017 | 9.824 | 0.251 | 0.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 213 | LEU | 0 | -0.051 | -0.011 | 11.647 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 214 | ASN | 0 | -0.021 | -0.015 | 13.291 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 215 | GLN | 0 | 0.012 | 0.011 | 13.825 | 0.759 | 0.759 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 216 | GLU | -1 | -0.909 | -0.963 | 13.119 | -16.016 | -16.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 217 | LEU | 0 | -0.037 | -0.021 | 8.891 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 218 | ALA | 0 | -0.014 | -0.001 | 10.848 | 0.864 | 0.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 219 | THR | 0 | -0.009 | -0.015 | 12.233 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 220 | LEU | 0 | -0.075 | -0.047 | 8.427 | -0.417 | -0.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 221 | GLU | -1 | -0.792 | -0.847 | 12.431 | -16.192 | -16.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 222 | VAL | 0 | -0.036 | -0.034 | 15.564 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 223 | VAL | 0 | 0.016 | 0.032 | 19.140 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 224 | LEU | 0 | 0.003 | -0.016 | 22.072 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 225 | PRO | 0 | 0.015 | 0.027 | 25.241 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 226 | SER | 0 | -0.072 | -0.046 | 27.939 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 227 | THR | 0 | 0.039 | 0.004 | 31.476 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 228 | ASN | 0 | -0.030 | -0.012 | 33.895 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 229 | ASN | 0 | 0.068 | 0.049 | 33.856 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 230 | HIS | 0 | -0.022 | -0.001 | 38.165 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 231 | LEU | 0 | -0.001 | -0.008 | 41.723 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 232 | GLN | 0 | 0.000 | 0.019 | 44.866 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 233 | LEU | 0 | -0.039 | -0.038 | 48.399 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 234 | SER | 0 | -0.014 | -0.033 | 51.452 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 235 | LEU | 0 | -0.025 | -0.010 | 54.395 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 236 | ASP | -1 | -0.705 | -0.787 | 56.247 | -5.136 | -5.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 237 | LYS | 1 | 0.929 | 0.956 | 55.367 | 5.566 | 5.566 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 238 | ARG | 1 | 0.818 | 0.887 | 58.352 | 5.055 | 5.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 239 | LEU | 0 | 0.022 | 0.013 | 61.952 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 240 | GLN | 0 | 0.098 | 0.040 | 58.571 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 241 | LYS | 1 | 0.949 | 0.987 | 58.912 | 5.208 | 5.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 242 | GLU | -1 | -0.920 | -0.953 | 62.975 | -4.446 | -4.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 243 | ALA | 0 | -0.023 | -0.027 | 63.686 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 244 | ASP | -1 | -0.847 | -0.932 | 61.625 | -5.038 | -5.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 245 | LYS | 1 | 0.893 | 0.965 | 64.927 | 4.489 | 4.489 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 246 | LEU | 0 | -0.054 | -0.027 | 68.103 | 0.087 | 0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 247 | PHE | 0 | -0.109 | -0.057 | 66.937 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 248 | GLU | -1 | -0.864 | -0.916 | 68.143 | -4.517 | -4.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 249 | ASN | 0 | -0.040 | -0.024 | 69.149 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 250 | LYS | 1 | 0.847 | 0.925 | 69.851 | 4.313 | 4.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 251 | ARG | 1 | 1.007 | 1.005 | 67.497 | 4.450 | 4.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 252 | GLY | 0 | 0.001 | -0.009 | 66.567 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 253 | ALA | 0 | -0.010 | -0.002 | 63.995 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 254 | ILE | 0 | -0.024 | -0.002 | 64.357 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 255 | LEU | 0 | 0.003 | 0.018 | 61.134 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 256 | VAL | 0 | 0.022 | 0.005 | 63.152 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 257 | MET | 0 | -0.024 | -0.008 | 61.306 | -0.115 | -0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 258 | ASP | -1 | -0.827 | -0.912 | 61.109 | -4.876 | -4.876 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 259 | ALA | 0 | -0.035 | -0.032 | 62.480 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 260 | GLU | -1 | -0.870 | -0.929 | 63.525 | -4.708 | -4.708 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 261 | ASN | 0 | -0.002 | -0.017 | 58.194 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 262 | GLY | 0 | 0.020 | 0.022 | 58.351 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 263 | GLU | -1 | -0.830 | -0.901 | 55.639 | -5.520 | -5.520 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 264 | LEU | 0 | -0.003 | 0.006 | 56.824 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 265 | LEU | 0 | 0.006 | 0.011 | 57.797 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 266 | VAL | 0 | -0.058 | -0.040 | 59.947 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 267 | ALA | 0 | 0.013 | -0.012 | 58.143 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 268 | GLY | 0 | 0.016 | 0.035 | 59.259 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 269 | SER | 0 | -0.053 | -0.036 | 59.818 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 270 | TYR | 0 | -0.063 | -0.003 | 61.405 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 271 | PRO | 0 | 0.037 | -0.016 | 62.241 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 272 | GLU | -1 | -0.751 | -0.861 | 58.218 | -5.403 | -5.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 273 | TYR | 0 | -0.004 | -0.015 | 51.881 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 274 | ASN | 0 | 0.028 | 0.001 | 53.811 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 275 | LEU | 0 | 0.011 | 0.013 | 50.043 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 276 | ASN | 0 | -0.023 | -0.038 | 49.301 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 277 | ASP | -1 | -0.915 | -0.956 | 49.400 | -5.860 | -5.860 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 278 | PHE | 0 | -0.014 | -0.018 | 47.867 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 279 | VAL | 0 | -0.024 | 0.003 | 43.657 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 280 | GLY | 0 | -0.042 | -0.021 | 43.359 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 281 | GLY | 0 | -0.024 | 0.003 | 44.424 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 282 | ILE | 0 | -0.007 | 0.002 | 45.681 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 283 | SER | 0 | 0.000 | -0.005 | 49.501 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 284 | GLN | 0 | 0.047 | -0.002 | 50.749 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 285 | ASP | -1 | -0.884 | -0.949 | 53.757 | -5.305 | -5.305 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 286 | LYS | 1 | 0.914 | 0.962 | 53.526 | 5.854 | 5.854 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 287 | TRP | 0 | 0.011 | 0.006 | 52.832 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 288 | GLN | 0 | -0.006 | -0.004 | 55.289 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 289 | LYS | 1 | 0.898 | 0.952 | 58.651 | 5.266 | 5.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 290 | LEU | 0 | -0.044 | -0.021 | 55.160 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 291 | GLN | 0 | -0.050 | -0.027 | 56.798 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 292 | ASP | -1 | -0.814 | -0.904 | 59.549 | -5.048 | -5.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 293 | ASP | -1 | -0.923 | -0.943 | 62.434 | -4.777 | -4.777 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 294 | ILE | 0 | 0.036 | 0.015 | 64.087 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 295 | TYR | 0 | -0.084 | -0.055 | 65.971 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 296 | ASN | 0 | 0.011 | 0.019 | 61.106 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 297 | PRO | 0 | 0.074 | 0.031 | 59.155 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 298 | LEU | 0 | 0.013 | 0.002 | 54.494 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 299 | LEU | 0 | -0.057 | -0.004 | 56.879 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 300 | ASN | 0 | 0.017 | 0.005 | 55.439 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 301 | ARG | 1 | 0.850 | 0.882 | 58.703 | 4.941 | 4.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 302 | PHE | 0 | 0.040 | 0.001 | 56.473 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 303 | ALA | 0 | 0.005 | -0.001 | 57.313 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 304 | ASN | 0 | -0.104 | -0.057 | 55.689 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 305 | ALA | 0 | 0.058 | 0.027 | 59.303 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 306 | LEU | 0 | -0.036 | -0.009 | 63.009 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 307 | TYR | 0 | -0.051 | -0.064 | 65.937 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 308 | PRO | 0 | 0.023 | 0.016 | 69.557 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 309 | PRO | 0 | -0.015 | 0.013 | 71.639 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 310 | GLY | 0 | 0.045 | 0.028 | 73.019 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 311 | SER | 0 | -0.018 | -0.054 | 76.785 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 312 | VAL | 0 | 0.022 | 0.026 | 72.878 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 313 | VAL | 0 | 0.064 | 0.054 | 73.475 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 314 | LYS | 1 | 0.800 | 0.923 | 75.612 | 3.842 | 3.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 315 | MET | 0 | 0.008 | 0.008 | 76.024 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 316 | GLY | 0 | 0.049 | 0.026 | 75.109 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 317 | VAL | 0 | -0.035 | -0.020 | 75.964 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 318 | GLY | 0 | 0.000 | -0.009 | 78.722 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 319 | LEU | 0 | -0.035 | -0.015 | 75.050 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 320 | SER | 0 | 0.062 | 0.037 | 77.680 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 321 | PHE | 0 | -0.015 | -0.013 | 79.137 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 322 | LEU | 0 | -0.043 | -0.029 | 81.938 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 323 | GLU | -1 | -0.890 | -0.940 | 76.490 | -4.131 | -4.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 324 | ASN | 0 | -0.054 | -0.031 | 78.466 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 325 | LEU | 0 | -0.028 | -0.006 | 82.444 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 326 | HIS | 0 | 0.018 | 0.015 | 86.120 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 327 | ILE | 0 | -0.039 | -0.014 | 85.839 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 328 | THR | 0 | -0.014 | -0.020 | 87.361 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 329 | GLU | -1 | -0.849 | -0.933 | 85.553 | -3.679 | -3.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 330 | ASN | 0 | 0.011 | -0.014 | 87.389 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 331 | THR | 0 | 0.028 | 0.030 | 90.572 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 332 | THR | 0 | -0.031 | -0.023 | 91.561 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 333 | ILE | 0 | -0.007 | 0.003 | 91.364 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 334 | PRO | 0 | 0.034 | 0.016 | 94.945 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 335 | THR | 0 | -0.037 | -0.036 | 91.790 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 336 | PRO | 0 | 0.006 | 0.012 | 94.720 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 337 | PRO | 0 | 0.009 | -0.008 | 94.245 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 338 | PHE | 0 | -0.038 | -0.019 | 92.846 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 339 | ILE | 0 | 0.027 | 0.021 | 90.457 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 340 | GLU | -1 | -0.927 | -0.980 | 93.581 | -3.310 | -3.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 341 | VAL | 0 | -0.017 | 0.006 | 90.695 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 342 | GLY | 0 | 0.064 | 0.017 | 93.437 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 343 | LYS | 1 | 0.964 | 1.007 | 90.563 | 3.538 | 3.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 344 | HIS | 0 | -0.037 | -0.030 | 89.175 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 345 | LYS | 1 | 0.974 | 0.984 | 92.385 | 3.296 | 3.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 346 | PHE | 0 | 0.003 | 0.013 | 85.860 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 347 | ARG | 1 | 0.930 | 0.955 | 89.221 | 3.470 | 3.470 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 348 | ASP | -1 | -0.759 | -0.900 | 88.277 | -3.615 | -3.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 349 | TRP | 0 | -0.032 | 0.002 | 85.959 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 350 | LYS | 1 | 0.891 | 0.951 | 88.016 | 3.504 | 3.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 351 | LYS | 1 | 0.968 | 0.964 | 91.235 | 3.271 | 3.271 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 352 | THR | 0 | 0.025 | 0.007 | 94.595 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 353 | GLY | 0 | 0.022 | 0.037 | 94.071 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 354 | HIS | 1 | 0.854 | 0.926 | 90.475 | 3.505 | 3.505 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 355 | GLY | 0 | 0.054 | 0.032 | 94.436 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 356 | ASN | 0 | 0.072 | 0.045 | 96.371 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 357 | SER | 0 | -0.001 | 0.014 | 91.256 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 358 | ASN | 0 | 0.057 | 0.054 | 90.042 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 359 | LEU | 0 | 0.056 | 0.029 | 82.812 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 360 | TYR | 0 | 0.064 | 0.020 | 85.678 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 361 | LYS | 1 | 0.847 | 0.916 | 86.450 | 3.379 | 3.379 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 362 | ALA | 0 | 0.010 | 0.008 | 86.452 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 363 | ILE | 0 | -0.015 | 0.002 | 81.171 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 364 | ARG | 1 | 0.844 | 0.936 | 83.603 | 3.514 | 3.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 365 | GLU | -1 | -0.853 | -0.960 | 85.283 | -3.504 | -3.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 366 | SER | 0 | -0.047 | -0.026 | 83.003 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 367 | VAL | 0 | -0.032 | -0.008 | 84.555 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 368 | ASP | -1 | -0.799 | -0.905 | 84.715 | -3.790 | -3.790 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 369 | VAL | 0 | 0.023 | -0.002 | 86.702 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 370 | TYR | 0 | -0.009 | 0.004 | 85.526 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 371 | PHE | 0 | 0.021 | -0.010 | 82.436 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 372 | TYR | 0 | -0.022 | -0.021 | 84.904 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 373 | LYS | 1 | 0.903 | 0.930 | 87.344 | 3.380 | 3.380 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 374 | PHE | 0 | 0.064 | 0.030 | 86.499 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 375 | GLY | 0 | -0.007 | -0.003 | 84.313 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 376 | LEU | 0 | -0.076 | -0.048 | 85.128 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 377 | GLU | -1 | -0.946 | -0.960 | 87.741 | -3.514 | -3.514 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 378 | ILE | 0 | -0.048 | 0.006 | 81.191 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 379 | SER | 0 | 0.019 | 0.005 | 80.474 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 380 | ILE | 0 | 0.025 | 0.000 | 76.586 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 381 | GLU | -1 | -0.932 | -0.967 | 74.685 | -4.291 | -4.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 382 | LYS | 1 | 0.943 | 0.969 | 75.275 | 3.896 | 3.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 383 | LEU | 0 | 0.028 | 0.023 | 76.346 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 384 | SER | 0 | -0.019 | -0.017 | 72.832 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 385 | LYS | 1 | 0.968 | 0.999 | 71.006 | 4.322 | 4.322 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 386 | THR | 0 | 0.048 | 0.034 | 71.515 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 387 | LEU | 0 | -0.021 | -0.028 | 72.145 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 388 | ARG | 1 | 0.861 | 0.900 | 64.163 | 4.733 | 4.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 389 | GLU | -1 | -0.902 | -0.943 | 67.311 | -4.496 | -4.496 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 390 | VAL | 0 | -0.088 | -0.035 | 68.013 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 391 | GLY | 0 | 0.008 | 0.002 | 65.563 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 392 | PHE | 0 | -0.010 | -0.015 | 65.539 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 393 | GLY | 0 | -0.033 | -0.015 | 65.844 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 394 | GLU | -1 | -0.832 | -0.913 | 60.588 | -5.181 | -5.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 395 | LYS | 1 | 0.909 | 0.986 | 53.696 | 5.787 | 5.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 396 | THR | 0 | -0.074 | -0.061 | 59.321 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 397 | GLY | 0 | -0.075 | -0.044 | 55.433 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 398 | VAL | 0 | -0.021 | 0.005 | 54.495 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 399 | ASP | -1 | -0.692 | -0.846 | 49.735 | -6.048 | -6.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 400 | LEU | 0 | -0.059 | -0.031 | 50.479 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 401 | PRO | 0 | 0.063 | 0.038 | 48.041 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 402 | ASN | 0 | -0.092 | -0.046 | 50.461 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 403 | GLU | -1 | -0.664 | -0.797 | 53.181 | -5.310 | -5.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 404 | PHE | 0 | -0.051 | -0.028 | 56.205 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 405 | VAL | 0 | -0.009 | 0.010 | 59.227 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 406 | GLY | 0 | 0.013 | 0.006 | 61.493 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 407 | ILE | 0 | -0.038 | -0.025 | 65.029 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 408 | VAL | 0 | -0.013 | -0.009 | 67.844 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 409 | PRO | 0 | -0.061 | -0.005 | 70.441 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 410 | ASP | -1 | -0.792 | -0.925 | 71.939 | -4.388 | -4.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 411 | ASN | 0 | 0.009 | -0.010 | 74.336 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 412 | LEU | 0 | 0.049 | 0.018 | 70.896 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 413 | TRP | 0 | -0.006 | 0.002 | 67.821 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 414 | LYS | 1 | 0.806 | 0.892 | 71.273 | 4.014 | 4.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 415 | LEU | 0 | 0.012 | 0.003 | 73.999 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 416 | LYS | 1 | 0.963 | 0.991 | 63.722 | 4.909 | 4.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 417 | ARG | 1 | 0.892 | 0.963 | 67.306 | 4.603 | 4.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 418 | PHE | 0 | -0.025 | -0.030 | 70.640 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 419 | ASN | 0 | 0.008 | 0.021 | 73.183 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 420 | GLN | 0 | -0.051 | -0.023 | 75.625 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 421 | ASP | -1 | -0.824 | -0.910 | 78.099 | -3.959 | -3.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 422 | TRP | 0 | -0.024 | -0.040 | 76.028 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 423 | ARG | 1 | 0.901 | 0.956 | 80.602 | 3.875 | 3.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 424 | VAL | 0 | 0.102 | 0.041 | 82.980 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 425 | GLY | 0 | -0.004 | -0.016 | 84.613 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 426 | ASP | -1 | -0.772 | -0.869 | 79.357 | -3.975 | -3.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 427 | THR | 0 | 0.045 | 0.032 | 80.116 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 428 | LEU | 0 | -0.033 | 0.011 | 81.336 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 429 | ILE | 0 | -0.020 | -0.013 | 79.542 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 430 | THR | 0 | -0.020 | -0.021 | 75.863 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 431 | ALA | 0 | -0.014 | 0.001 | 77.932 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 432 | ILE | 0 | -0.030 | -0.009 | 80.307 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 433 | GLY | 0 | -0.014 | 0.001 | 76.119 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 434 | GLN | 0 | -0.013 | -0.024 | 76.130 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 435 | GLY | 0 | 0.032 | 0.020 | 77.045 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 436 | SER | 0 | -0.031 | -0.024 | 73.004 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 437 | PHE | 0 | 0.007 | 0.007 | 70.277 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 438 | LEU | 0 | -0.041 | -0.022 | 67.947 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 439 | ALA | 0 | 0.040 | 0.014 | 66.726 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 440 | THR | 0 | 0.041 | 0.029 | 61.676 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 441 | PRO | 0 | -0.019 | -0.023 | 64.171 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 442 | LEU | 0 | 0.066 | 0.033 | 58.415 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 443 | GLN | 0 | -0.002 | -0.007 | 62.971 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 444 | VAL | 0 | -0.017 | -0.005 | 65.007 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 445 | LEU | 0 | 0.035 | 0.033 | 62.739 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 446 | ALA | 0 | 0.025 | 0.005 | 63.188 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 447 | TYR | 0 | -0.023 | -0.034 | 65.111 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 448 | THR | 0 | -0.027 | -0.004 | 68.500 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 449 | GLY | 0 | 0.035 | 0.017 | 67.287 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 450 | LEU | 0 | 0.001 | 0.033 | 67.677 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 451 | ILE | 0 | -0.057 | -0.017 | 69.029 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 452 | ALA | 0 | -0.004 | -0.012 | 71.139 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 453 | THR | 0 | 0.010 | 0.004 | 67.061 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 454 | GLY | 0 | -0.056 | -0.031 | 70.291 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 455 | LYS | 1 | 0.888 | 0.927 | 65.464 | 4.689 | 4.689 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 456 | LEU | 0 | 0.037 | 0.018 | 63.165 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 457 | ALA | 0 | 0.035 | 0.017 | 61.487 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 458 | THR | 0 | 0.008 | 0.003 | 55.748 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 459 | PRO | 0 | 0.010 | -0.009 | 57.750 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 460 | HIS | 1 | 0.787 | 0.906 | 53.188 | 5.546 | 5.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 461 | PHE | 0 | 0.029 | -0.008 | 52.132 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 462 | ALA | 0 | 0.023 | 0.028 | 48.525 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 463 | ILE | 0 | 0.033 | 0.022 | 50.450 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 464 | ASN | 0 | -0.038 | -0.013 | 44.968 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 465 | ASN | 0 | -0.023 | -0.005 | 48.224 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 466 | LYS | 1 | 0.972 | 0.969 | 50.274 | 5.941 | 5.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 467 | GLN | 0 | -0.018 | -0.002 | 51.711 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 468 | PRO | 0 | -0.051 | -0.015 | 54.420 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 469 | LEU | 0 | 0.005 | 0.008 | 57.394 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 470 | LYS | 1 | 0.952 | 0.978 | 57.668 | 5.304 | 5.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 471 | ASP | -1 | -0.853 | -0.940 | 62.388 | -4.546 | -4.546 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 472 | PRO | 0 | -0.012 | 0.005 | 65.417 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 473 | LEU | 0 | -0.008 | 0.008 | 67.135 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 474 | ASN | 0 | 0.079 | 0.058 | 70.714 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 475 | SER | 0 | 0.029 | -0.020 | 73.252 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 476 | PHE | 0 | -0.004 | 0.001 | 75.875 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 477 | GLN | 0 | 0.029 | -0.010 | 73.568 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 478 | LYS | 1 | 0.880 | 0.942 | 69.545 | 4.491 | 4.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 479 | LYS | 1 | 0.942 | 0.984 | 75.552 | 3.795 | 3.795 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 480 | LYS | 1 | 0.888 | 0.947 | 79.168 | 3.815 | 3.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 481 | LEU | 0 | 0.029 | 0.031 | 73.249 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 482 | GLN | 0 | -0.007 | 0.003 | 77.672 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 483 | ALA | 0 | 0.025 | 0.020 | 79.894 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 484 | LEU | 0 | 0.000 | 0.000 | 77.195 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 485 | ARG | 1 | 0.898 | 0.957 | 74.716 | 4.159 | 4.159 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 486 | VAL | 0 | 0.003 | 0.015 | 79.073 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 487 | GLY | 0 | 0.067 | 0.030 | 82.584 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 488 | MET | 0 | -0.024 | -0.024 | 74.615 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 489 | TYR | 0 | -0.007 | -0.001 | 80.214 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 490 | GLU | -1 | -0.847 | -0.931 | 81.697 | -3.598 | -3.598 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 491 | VAL | 0 | -0.092 | -0.037 | 81.267 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 492 | CYS | 0 | -0.063 | -0.027 | 76.016 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 493 | ASN | 0 | -0.059 | -0.027 | 81.427 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 494 | HIS | 0 | -0.005 | 0.008 | 85.201 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 495 | LYS | 1 | 0.933 | 0.954 | 88.052 | 3.371 | 3.371 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 496 | ASP | -1 | -0.876 | -0.930 | 90.582 | -3.418 | -3.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 497 | GLY | 0 | -0.048 | -0.010 | 86.332 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 498 | THR | 0 | -0.052 | -0.027 | 82.751 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 499 | ALA | 0 | -0.026 | -0.010 | 81.094 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 500 | TYR | 0 | 0.084 | 0.058 | 83.007 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 501 | HIS | 0 | -0.054 | -0.047 | 85.264 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 502 | SER | 0 | -0.019 | -0.003 | 81.405 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 503 | THR | 0 | -0.048 | -0.021 | 79.251 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 504 | ARG | 1 | 0.962 | 0.996 | 81.250 | 3.601 | 3.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 505 | GLY | 0 | 0.012 | 0.003 | 81.811 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 506 | SER | 0 | -0.034 | -0.029 | 77.937 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 507 | LYS | 1 | 0.926 | 0.960 | 76.291 | 4.040 | 4.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 508 | ILE | 0 | 0.008 | 0.028 | 74.201 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 509 | THR | 0 | -0.007 | 0.006 | 77.583 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 510 | LEU | 0 | 0.024 | 0.010 | 74.915 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 511 | ALA | 0 | 0.044 | 0.025 | 76.639 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 513 | LYS | 1 | 0.899 | 0.955 | 76.452 | 3.998 | 3.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 514 | THR | 0 | -0.003 | 0.009 | 76.458 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 515 | GLY | 0 | 0.058 | 0.012 | 76.882 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 516 | THR | 0 | -0.079 | -0.053 | 77.694 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 517 | ALA | 0 | 0.055 | 0.047 | 74.848 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 518 | GLN | 0 | 0.019 | 0.013 | 76.821 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 519 | VAL | 0 | 0.007 | 0.020 | 74.157 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 533 | LYS | 1 | 0.927 | 0.948 | 85.326 | 3.579 | 3.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 534 | ASP | -1 | -0.876 | -0.931 | 86.429 | -3.553 | -3.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 535 | MET | 0 | -0.066 | -0.024 | 82.004 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 536 | GLU | -1 | -0.833 | -0.929 | 78.631 | -4.094 | -4.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 537 | TYR | 0 | 0.042 | 0.017 | 72.549 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 538 | PHE | 0 | 0.031 | -0.007 | 71.279 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 539 | HIS | 0 | 0.025 | 0.019 | 76.247 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 540 | ARG | 1 | 0.814 | 0.945 | 77.913 | 3.982 | 3.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 541 | SER | 0 | 0.045 | 0.016 | 77.140 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 542 | HIS | 0 | 0.070 | 0.048 | 72.061 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 543 | ALA | 0 | -0.057 | -0.011 | 74.307 | 0.059 | 0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 544 | TRP | 0 | 0.079 | 0.033 | 68.057 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 545 | ILE | 0 | -0.028 | -0.031 | 73.104 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 546 | THR | 0 | -0.021 | -0.025 | 70.928 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 547 | ALA | 0 | 0.008 | -0.016 | 71.786 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 548 | PHE | 0 | 0.014 | 0.010 | 71.422 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 549 | LEU | 0 | -0.043 | 0.005 | 70.163 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 550 | PRO | 0 | 0.072 | 0.024 | 71.182 | -0.073 | -0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 551 | TYR | 0 | -0.024 | -0.027 | 74.540 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 552 | GLU | -1 | -0.843 | -0.941 | 77.246 | -3.975 | -3.975 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 553 | LYS | 1 | 0.940 | 0.964 | 70.434 | 4.388 | 4.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 554 | PRO | 0 | -0.049 | -0.005 | 71.687 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 555 | LYS | 1 | 0.890 | 0.960 | 64.733 | 4.724 | 4.724 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 556 | TYR | 0 | 0.008 | 0.006 | 63.718 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 557 | ALA | 0 | 0.011 | 0.007 | 66.832 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 558 | ILE | 0 | -0.017 | -0.017 | 66.932 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 559 | THR | 0 | -0.028 | -0.025 | 67.009 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 560 | ILE | 0 | -0.026 | -0.016 | 67.664 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 561 | LEU | 0 | 0.001 | 0.004 | 67.619 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 562 | VAL | 0 | -0.018 | 0.000 | 69.359 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 563 | GLU | -1 | -0.807 | -0.882 | 67.352 | -4.616 | -4.616 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 564 | HIS | 1 | 0.815 | 0.885 | 71.698 | 4.315 | 4.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 565 | GLY | 0 | -0.010 | -0.004 | 74.874 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 566 | GLU | -1 | -0.979 | -0.991 | 76.326 | -3.821 | -3.821 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 567 | GLY | 0 | 0.023 | 0.000 | 78.661 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 568 | GLY | 0 | -0.003 | -0.006 | 77.711 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 569 | SER | 0 | -0.024 | -0.025 | 78.429 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 570 | LYS | 1 | 0.934 | 0.968 | 79.401 | 3.933 | 3.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 571 | LEU | 0 | 0.007 | 0.009 | 73.715 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 572 | GLY | 0 | 0.034 | 0.013 | 76.039 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 573 | GLY | 0 | 0.031 | 0.006 | 77.787 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 574 | LEU | 0 | -0.034 | -0.027 | 72.259 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 575 | LEU | 0 | 0.047 | 0.027 | 72.704 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 576 | VAL | 0 | 0.015 | 0.016 | 73.454 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 577 | LYS | 1 | 0.934 | 0.979 | 72.936 | 4.118 | 4.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 578 | MET | 0 | 0.056 | 0.047 | 66.142 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 579 | SER | 0 | -0.037 | -0.031 | 69.910 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 580 | ASN | 0 | 0.011 | -0.010 | 72.070 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 581 | LYS | 1 | 0.933 | 0.993 | 66.939 | 4.536 | 4.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 582 | LEU | 0 | 0.022 | 0.006 | 65.732 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 583 | TYR | 0 | -0.017 | -0.010 | 68.542 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 584 | GLU | -1 | -0.956 | -0.987 | 69.972 | -4.416 | -4.416 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | A | 585 | LEU | 0 | -0.066 | -0.040 | 64.229 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | A | 586 | GLY | 0 | 0.014 | 0.017 | 66.006 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 587 | TYR | 0 | -0.057 | -0.073 | 61.353 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 588 | LEU | 0 | -0.039 | -0.015 | 66.832 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |