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: 24J8R
Calculation Name: 1VB5-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1VB5
Chain ID: A
UniProt ID: O58185
Base Structure: X-ray
Registration Date: 2025-07-14
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 | 524 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -3884079.623799 |
|---|---|
| FMO2-HF: Nuclear repulsion | 3775113.985313 |
| FMO2-HF: Total energy | -108965.638486 |
| FMO2-MP2: Total energy | -109282.691301 |
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:2:LEU)
Summations of interaction energy for
fragment #1(A:2: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. |
| -2.035 | 1.281 | 0.111 | -1.357 | -2.067 | -0.003 |
Interaction energy analysis for fragmet #1(A:2: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]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4 | A | 4 | GLU | 0 | 0.163 | 0.021 | 3.841 | -3.802 | -2.681 | -0.006 | -0.700 | -0.414 | 0.005 |
| 5 | A | 4 | GLU | -1 | -0.924 | -0.826 | 7.806 | -1.318 | -1.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 5 | ARG | 0 | 0.061 | -0.115 | 6.599 | -0.423 | -0.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 5 | ARG | 1 | 0.914 | 1.092 | 8.483 | 0.351 | 0.351 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 6 | VAL | 0 | 0.125 | -0.087 | 4.493 | 0.868 | 0.918 | -0.002 | 0.000 | -0.048 | 0.000 |
| 9 | A | 6 | VAL | 0 | -0.054 | 0.114 | 3.636 | -0.168 | -0.099 | 0.006 | 0.042 | -0.117 | 0.000 |
| 10 | A | 7 | LEU | 0 | 0.034 | -0.139 | 4.916 | -0.052 | -0.021 | -0.002 | -0.008 | -0.021 | 0.000 |
| 11 | A | 7 | LEU | 0 | -0.086 | 0.120 | 3.477 | 0.588 | 0.432 | 0.031 | 0.384 | -0.259 | 0.001 |
| 12 | A | 8 | GLU | 0 | 0.019 | -0.154 | 5.694 | 0.498 | 0.556 | -0.002 | -0.001 | -0.056 | 0.000 |
| 13 | A | 8 | GLU | -1 | -0.990 | -0.831 | 9.597 | -0.909 | -0.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 9 | ILE | 0 | 0.108 | -0.099 | 8.769 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 9 | ILE | 0 | -0.063 | 0.138 | 8.688 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 10 | LEU | 0 | 0.087 | -0.109 | 7.724 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 10 | LEU | 0 | -0.083 | 0.111 | 5.026 | 0.013 | 0.035 | -0.001 | -0.006 | -0.015 | 0.000 |
| 18 | A | 11 | ARG | 0 | 0.048 | -0.107 | 8.973 | 0.284 | 0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 11 | ARG | 1 | 0.803 | 1.024 | 8.514 | 1.725 | 1.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 12 | GLU | 0 | 0.075 | -0.139 | 11.247 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 12 | GLU | -1 | -1.012 | -0.827 | 13.029 | -0.756 | -0.756 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 13 | MET | 0 | 0.058 | -0.111 | 12.436 | 0.190 | 0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 13 | MET | 0 | -0.123 | 0.090 | 11.644 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 14 | LYS | 0 | 0.072 | -0.109 | 12.877 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 14 | LYS | 1 | 0.875 | 1.083 | 8.932 | 1.896 | 1.896 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 15 | ARG | 0 | 0.083 | -0.081 | 14.541 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 15 | ARG | 1 | 0.849 | 1.082 | 13.928 | 0.822 | 0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 16 | GLU | 0 | 0.076 | -0.120 | 16.964 | 0.076 | 0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 16 | GLU | -1 | -0.898 | -0.806 | 17.952 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 17 | ARG | 0 | -0.068 | -0.174 | 19.098 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 17 | ARG | 1 | 0.796 | 1.030 | 18.560 | 0.549 | 0.549 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 18 | ILE | 0 | 0.082 | -0.078 | 22.558 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 18 | ILE | 0 | -0.112 | 0.088 | 24.688 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 19 | LYS | 0 | 0.135 | -0.075 | 22.438 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 19 | LYS | 1 | 0.851 | 1.068 | 21.482 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 20 | GLY | 0 | 0.060 | -0.069 | 22.125 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 21 | ALA | 0 | 0.156 | -0.047 | 20.659 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 21 | ALA | 0 | -0.043 | 0.126 | 21.880 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 22 | SER | 0 | -0.044 | -0.059 | 20.168 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 22 | SER | 0 | 0.024 | 0.066 | 23.063 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 23 | TRP | 0 | 0.074 | -0.095 | 20.305 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 23 | TRP | 0 | -0.027 | 0.114 | 16.756 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 24 | LEU | 0 | 0.071 | -0.108 | 16.748 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 24 | LEU | 0 | -0.058 | 0.116 | 15.762 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 25 | ALA | 0 | 0.125 | -0.094 | 15.543 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 25 | ALA | 0 | -0.081 | 0.095 | 18.482 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 26 | LYS | 0 | 0.118 | -0.096 | 15.999 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 26 | LYS | 1 | 0.836 | 1.069 | 17.855 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 27 | LYS | 0 | 0.020 | -0.131 | 14.432 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 27 | LYS | 1 | 0.808 | 1.056 | 13.477 | 0.665 | 0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 28 | GLY | 0 | 0.036 | -0.091 | 11.555 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 29 | ALA | 0 | 0.107 | 0.000 | 11.424 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 29 | ALA | 0 | -0.074 | 0.101 | 15.420 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 30 | GLU | 0 | 0.057 | -0.137 | 12.767 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 30 | GLU | -1 | -0.910 | -0.808 | 13.272 | -0.584 | -0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 31 | ALA | 0 | 0.117 | -0.073 | 8.786 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 31 | ALA | 0 | -0.049 | 0.103 | 7.728 | -0.066 | -0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 32 | PHE | 0 | 0.068 | -0.090 | 8.162 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 32 | PHE | 0 | -0.101 | 0.065 | 9.835 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 33 | LEU | 0 | 0.032 | -0.112 | 9.892 | 0.209 | 0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 33 | LEU | 0 | -0.104 | 0.100 | 13.032 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 34 | THR | 0 | 0.094 | -0.061 | 9.579 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 34 | THR | 0 | -0.063 | 0.071 | 8.112 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 35 | LEU | 0 | 0.135 | -0.077 | 6.278 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 35 | LEU | 0 | -0.111 | 0.089 | 4.025 | -0.099 | 0.009 | 0.001 | -0.026 | -0.082 | 0.000 |
| 66 | A | 36 | ALA | 0 | 0.083 | -0.093 | 7.059 | 0.484 | 0.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 36 | ALA | 0 | -0.121 | 0.052 | 11.156 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 37 | GLU | 0 | -0.053 | -0.160 | 10.128 | 0.167 | 0.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 37 | GLU | -1 | -0.984 | -0.857 | 11.379 | -0.234 | -0.234 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 38 | GLU | 0 | 0.068 | -0.086 | 7.999 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 38 | GLU | -1 | -1.059 | -0.899 | 7.084 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 39 | LEU | 0 | 0.057 | -0.089 | 6.706 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 39 | LEU | 0 | -0.086 | 0.098 | 3.697 | -0.038 | 0.130 | 0.003 | -0.053 | -0.119 | 0.000 |
| 74 | A | 40 | ASP | 0 | 0.112 | -0.122 | 7.702 | -0.407 | -0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 40 | ASP | -1 | -0.935 | -0.809 | 9.775 | 1.653 | 1.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 41 | GLU | 0 | 0.033 | -0.157 | 9.913 | 0.216 | 0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 41 | GLU | -1 | -0.923 | -0.829 | 13.231 | 0.426 | 0.426 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 42 | SER | 0 | 0.015 | -0.086 | 12.117 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 42 | SER | 0 | -0.043 | 0.055 | 12.447 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 43 | LEU | 0 | -0.031 | -0.129 | 8.037 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 43 | LEU | 0 | -0.018 | 0.136 | 7.136 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 44 | LEU | 0 | 0.099 | -0.088 | 7.580 | 0.465 | 0.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 44 | LEU | 0 | -0.100 | 0.107 | 7.935 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 45 | GLU | 0 | 0.127 | -0.118 | 8.514 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 45 | GLU | -1 | -0.971 | -0.832 | 12.065 | 0.486 | 0.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 46 | ASP | 0 | 0.116 | -0.150 | 8.599 | -0.352 | -0.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 46 | ASP | -1 | -0.966 | -0.814 | 7.927 | 1.173 | 1.173 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 47 | ALA | 0 | 0.101 | -0.093 | 5.011 | -0.402 | -0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 47 | ALA | 0 | -0.069 | 0.105 | 4.106 | 0.163 | 0.201 | -0.001 | -0.014 | -0.023 | 0.000 |
| 90 | A | 48 | ILE | 0 | 0.054 | -0.099 | 5.605 | -0.944 | -0.944 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 48 | ILE | 0 | -0.121 | 0.079 | 8.770 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 49 | MET | 0 | 0.029 | -0.133 | 8.291 | -0.411 | -0.411 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 49 | MET | 0 | -0.096 | 0.115 | 9.558 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 50 | GLU | 0 | 0.153 | -0.092 | 5.288 | -0.137 | -0.121 | -0.002 | -0.001 | -0.013 | 0.000 |
| 95 | A | 50 | GLU | -1 | -0.995 | -0.833 | 3.098 | -3.598 | -1.864 | 0.088 | -0.964 | -0.857 | -0.009 |
| 96 | A | 51 | LEU | 0 | 0.096 | -0.124 | 5.756 | -0.746 | -0.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 51 | LEU | 0 | -0.116 | 0.109 | 4.891 | -0.075 | -0.037 | -0.001 | -0.007 | -0.029 | 0.000 |
| 98 | A | 52 | ARG | 0 | 0.017 | -0.124 | 6.401 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 52 | ARG | 1 | 0.773 | 0.996 | 10.816 | 0.247 | 0.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 53 | GLU | 0 | 0.039 | -0.150 | 9.546 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 53 | GLU | -1 | -1.003 | -0.823 | 9.197 | -0.542 | -0.542 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 54 | GLU | 0 | 0.020 | -0.130 | 6.933 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 54 | GLU | -1 | -0.932 | -0.828 | 5.283 | -2.411 | -2.392 | -0.001 | -0.003 | -0.014 | 0.000 |
| 104 | A | 55 | VAL | 0 | 0.094 | -0.108 | 8.418 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 55 | VAL | 0 | -0.085 | 0.102 | 8.534 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 56 | VAL | 0 | 0.082 | -0.108 | 10.397 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 56 | VAL | 0 | -0.066 | 0.105 | 13.407 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 57 | LYS | 0 | 0.022 | -0.129 | 12.042 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 57 | LYS | 1 | 0.816 | 1.061 | 10.035 | 1.252 | 1.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 58 | VAL | 0 | 0.024 | -0.096 | 12.394 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 58 | VAL | 0 | -0.099 | 0.091 | 10.883 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 59 | ASN | 0 | 0.126 | -0.106 | 13.385 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 59 | ASN | 0 | -0.123 | 0.073 | 17.275 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 60 | PRO | 0 | -0.010 | -0.086 | 16.586 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 61 | SER | 0 | 0.032 | 0.027 | 18.381 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 61 | SER | 0 | -0.011 | 0.057 | 21.998 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 62 | MET | 0 | 0.065 | -0.084 | 19.678 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 62 | MET | 0 | -0.173 | 0.131 | 18.334 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 63 | ALA | 0 | 0.126 | -0.137 | 19.185 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 63 | ALA | 0 | -0.094 | 0.137 | 22.857 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 64 | SER | 0 | 0.060 | -0.078 | 20.074 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 64 | SER | 0 | -0.022 | 0.078 | 18.776 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 65 | LEU | 0 | 0.036 | -0.124 | 15.817 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 65 | LEU | 0 | -0.083 | 0.127 | 14.321 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 66 | TYR | 0 | 0.146 | -0.062 | 15.484 | -0.052 | -0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 66 | TYR | 0 | -0.084 | 0.086 | 17.973 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 67 | ASN | 0 | 0.000 | -0.144 | 17.517 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 67 | ASN | 0 | -0.068 | 0.080 | 20.544 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 68 | LEU | 0 | 0.138 | -0.089 | 16.002 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 68 | LEU | 0 | -0.120 | 0.112 | 13.507 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 69 | ALA | 0 | 0.122 | -0.117 | 13.509 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 69 | ALA | 0 | -0.045 | 0.137 | 13.335 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 70 | ARG | 0 | 0.050 | -0.107 | 14.367 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 70 | ARG | 1 | 0.750 | 1.009 | 18.514 | 0.221 | 0.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 71 | PHE | 0 | 0.040 | -0.097 | 17.512 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 71 | PHE | 0 | -0.110 | 0.088 | 17.969 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 72 | ILE | 0 | 0.011 | -0.148 | 14.020 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 72 | ILE | 0 | -0.066 | 0.149 | 12.169 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 73 | PRO | 0 | -0.057 | -0.107 | 15.180 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 74 | VAL | 0 | 0.114 | -0.019 | 13.028 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 74 | VAL | 0 | -0.064 | 0.142 | 12.549 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 75 | THR | 0 | 0.088 | -0.042 | 13.099 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 75 | THR | 0 | -0.100 | 0.026 | 13.610 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 76 | ASN | 0 | 0.119 | -0.055 | 12.598 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 76 | ASN | 0 | -0.029 | 0.102 | 14.545 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 77 | ARG | 0 | 0.076 | -0.090 | 14.123 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 77 | ARG | 1 | 0.728 | 0.986 | 17.065 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 78 | ARG | 0 | 0.140 | -0.102 | 13.054 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 78 | ARG | 1 | 0.870 | 1.082 | 11.821 | -0.621 | -0.621 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 79 | ASP | 0 | 0.030 | -0.115 | 13.971 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 79 | ASP | -1 | -0.838 | -0.764 | 18.556 | 0.188 | 0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 80 | ILE | 0 | 0.071 | -0.101 | 17.317 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 80 | ILE | 0 | -0.082 | 0.091 | 16.805 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 81 | LEU | 0 | 0.152 | -0.104 | 13.003 | -0.064 | -0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 81 | LEU | 0 | -0.106 | 0.144 | 9.708 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 82 | LYS | 0 | 0.084 | -0.096 | 14.411 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 82 | LYS | 1 | 0.871 | 1.063 | 13.648 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 83 | SER | 0 | 0.056 | -0.076 | 15.448 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 83 | SER | 0 | -0.043 | 0.075 | 19.442 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 84 | ARG | 0 | 0.039 | -0.112 | 17.621 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 84 | ARG | 1 | 0.832 | 1.071 | 16.625 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 85 | ALA | 0 | 0.138 | -0.091 | 15.145 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 85 | ALA | 0 | -0.076 | 0.121 | 14.322 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 86 | LEU | 0 | 0.073 | -0.116 | 16.398 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 86 | LEU | 0 | -0.107 | 0.095 | 17.833 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 87 | GLU | 0 | 0.067 | -0.129 | 19.323 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 87 | GLU | -1 | -0.933 | -0.837 | 21.167 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 88 | PHE | 0 | 0.039 | -0.104 | 19.166 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 88 | PHE | 0 | -0.061 | 0.098 | 18.407 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 89 | LEU | 0 | 0.058 | -0.109 | 19.757 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 89 | LEU | 0 | -0.063 | 0.110 | 17.870 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 90 | ARG | 0 | 0.116 | -0.089 | 20.876 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 90 | ARG | 1 | 0.872 | 1.078 | 22.828 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 91 | ARG | 0 | 0.117 | -0.068 | 23.787 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 91 | ARG | 1 | 0.795 | 1.035 | 23.637 | 0.127 | 0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 92 | MET | 0 | 0.095 | -0.087 | 23.084 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 92 | MET | 0 | -0.163 | 0.077 | 20.421 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 93 | GLU | 0 | 0.068 | -0.085 | 24.406 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 93 | GLU | -1 | -1.047 | -0.891 | 24.109 | -0.250 | -0.250 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 94 | GLU | 0 | 0.026 | -0.139 | 26.514 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 94 | GLU | -1 | -1.019 | -0.857 | 28.567 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 95 | ALA | 0 | 0.138 | -0.084 | 28.045 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 95 | ALA | 0 | -0.094 | 0.096 | 27.438 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 96 | LYS | 0 | 0.173 | -0.063 | 28.206 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 96 | LYS | 1 | 0.783 | 1.019 | 25.452 | 0.252 | 0.252 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 97 | ARG | 0 | 0.012 | -0.093 | 29.571 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 97 | ARG | 1 | 0.842 | 1.044 | 29.073 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 98 | GLU | 0 | 0.128 | -0.096 | 32.452 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 98 | GLU | -1 | -0.990 | -0.846 | 33.347 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 99 | LEU | 0 | 0.115 | -0.107 | 32.726 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 99 | LEU | 0 | -0.132 | 0.102 | 30.831 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 100 | ALA | 0 | 0.071 | -0.126 | 33.552 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 100 | ALA | 0 | -0.042 | 0.132 | 33.553 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 101 | SER | 0 | 0.029 | -0.097 | 35.149 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 101 | SER | 0 | -0.029 | 0.115 | 37.763 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 102 | ILE | 0 | 0.064 | -0.103 | 37.489 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 102 | ILE | 0 | -0.058 | 0.129 | 36.617 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 103 | GLY | 0 | -0.048 | -0.132 | 37.459 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 104 | ALA | 0 | 0.112 | 0.015 | 38.541 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 104 | ALA | 0 | -0.066 | 0.093 | 39.689 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 105 | GLN | 0 | 0.043 | -0.098 | 40.746 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 105 | GLN | 0 | -0.108 | 0.078 | 42.510 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 106 | LEU | 0 | 0.075 | -0.092 | 42.043 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 106 | LEU | 0 | -0.134 | 0.073 | 40.507 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 107 | ILE | 0 | 0.115 | -0.050 | 42.832 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 107 | ILE | 0 | -0.109 | 0.061 | 40.274 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 108 | ASP | 0 | 0.051 | -0.146 | 44.231 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 108 | ASP | -1 | -0.966 | -0.810 | 48.609 | -0.082 | -0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 109 | ASP | 0 | 0.042 | -0.108 | 47.795 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 109 | ASP | -1 | -0.970 | -0.859 | 50.600 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 110 | GLY | 0 | -0.063 | -0.141 | 49.642 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 111 | ASP | 0 | 0.095 | -0.004 | 46.558 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 111 | ASP | -1 | -0.883 | -0.767 | 45.668 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 112 | VAL | 0 | 0.076 | -0.132 | 46.117 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 112 | VAL | 0 | -0.103 | 0.135 | 45.781 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 113 | ILE | 0 | 0.142 | -0.101 | 41.798 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 113 | ILE | 0 | -0.109 | 0.100 | 39.951 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 114 | ILE | 0 | 0.102 | -0.081 | 41.062 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 114 | ILE | 0 | -0.093 | 0.109 | 40.343 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 115 | THR | 0 | -0.034 | -0.096 | 36.569 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 115 | THR | 0 | -0.051 | 0.039 | 35.262 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 116 | HIS | 0 | 0.120 | -0.106 | 34.645 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 116 | HIS | 1 | 0.709 | 0.943 | 32.654 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 117 | SER | 0 | -0.002 | -0.055 | 30.322 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 117 | SER | 0 | -0.074 | 0.014 | 28.875 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 118 | PHE | 0 | 0.095 | -0.103 | 28.975 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 118 | PHE | 0 | -0.115 | 0.100 | 26.107 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 119 | SER | 0 | 0.061 | -0.082 | 27.697 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 119 | SER | 0 | -0.013 | 0.078 | 29.379 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 120 | SER | 0 | 0.024 | -0.034 | 27.019 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 120 | SER | 0 | -0.005 | 0.042 | 26.326 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 121 | THR | 0 | 0.024 | -0.090 | 28.348 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 121 | THR | 0 | -0.088 | 0.041 | 28.474 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 122 | VAL | 0 | 0.159 | -0.061 | 30.143 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 122 | VAL | 0 | -0.069 | 0.103 | 31.864 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 123 | LEU | 0 | 0.106 | -0.101 | 31.918 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 123 | LEU | 0 | -0.125 | 0.101 | 30.973 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 124 | GLU | 0 | 0.083 | -0.098 | 32.276 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 124 | GLU | -1 | -0.978 | -0.859 | 31.004 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 125 | ILE | 0 | 0.088 | -0.078 | 33.698 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 125 | ILE | 0 | -0.108 | 0.079 | 34.289 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 126 | ILE | 0 | 0.060 | -0.078 | 36.227 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 126 | ILE | 0 | -0.076 | 0.091 | 36.461 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 127 | ARG | 0 | 0.085 | -0.114 | 36.724 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 127 | ARG | 1 | 0.776 | 1.008 | 32.297 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 128 | THR | 0 | 0.063 | -0.079 | 37.563 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 128 | THR | 0 | -0.062 | 0.075 | 36.546 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 129 | ALA | 0 | 0.124 | -0.093 | 39.087 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 129 | ALA | 0 | -0.045 | 0.115 | 41.424 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 130 | LYS | 0 | 0.086 | -0.111 | 41.414 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 130 | LYS | 1 | 0.806 | 1.067 | 41.472 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 131 | GLU | 0 | -0.028 | -0.148 | 41.628 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 131 | GLU | -1 | -0.982 | -0.840 | 38.333 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 132 | ARG | 0 | -0.063 | -0.131 | 42.913 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 132 | ARG | 1 | 0.780 | 1.013 | 40.638 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 133 | LYS | 0 | -0.034 | -0.118 | 45.231 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 133 | LYS | 1 | 0.842 | 1.036 | 46.610 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 134 | LYS | 0 | 0.192 | -0.072 | 46.159 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 134 | LYS | 1 | 0.718 | 0.995 | 44.762 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 135 | ARG | 0 | 0.011 | -0.109 | 46.598 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 135 | ARG | 1 | 0.879 | 1.059 | 50.092 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 136 | PHE | 0 | 0.067 | -0.073 | 45.816 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 136 | PHE | 0 | -0.089 | 0.089 | 41.715 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 137 | LYS | 0 | 0.118 | -0.110 | 45.146 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 137 | LYS | 1 | 0.815 | 1.080 | 45.353 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 138 | VAL | 0 | 0.033 | -0.108 | 40.918 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 138 | VAL | 0 | -0.061 | 0.091 | 38.801 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 139 | ILE | 0 | 0.084 | -0.095 | 41.650 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 139 | ILE | 0 | -0.068 | 0.111 | 41.827 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 140 | LEU | 0 | 0.051 | -0.093 | 37.564 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 140 | LEU | 0 | -0.068 | 0.102 | 35.949 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 141 | THR | 0 | 0.076 | -0.087 | 36.646 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 141 | THR | 0 | -0.028 | 0.101 | 34.762 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 142 | GLU | 0 | 0.130 | -0.094 | 35.227 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 142 | GLU | -1 | -0.967 | -0.820 | 35.467 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 143 | SER | 0 | -0.050 | -0.111 | 31.963 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 143 | SER | 0 | -0.089 | 0.060 | 31.187 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 144 | SER | 0 | 0.047 | -0.064 | 31.149 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 144 | SER | 0 | -0.012 | 0.089 | 32.863 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 145 | PRO | 0 | -0.063 | -0.129 | 27.723 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 146 | ASP | 0 | 0.074 | -0.018 | 26.813 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 146 | ASP | -1 | -0.965 | -0.842 | 25.463 | -0.359 | -0.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 147 | TYR | 0 | 0.081 | -0.085 | 28.250 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 147 | TYR | 0 | -0.132 | 0.080 | 31.252 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 148 | GLU | 0 | 0.090 | -0.128 | 28.077 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 148 | GLU | -1 | -0.770 | -0.707 | 27.187 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 149 | GLY | 0 | -0.018 | -0.105 | 29.127 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 150 | LEU | 0 | 0.093 | -0.017 | 32.644 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 150 | LEU | 0 | -0.059 | 0.115 | 32.924 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 151 | HIS | 0 | 0.014 | -0.092 | 29.906 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 151 | HIS | 0 | -0.063 | 0.066 | 28.194 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 152 | LEU | 0 | 0.117 | -0.099 | 31.415 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 152 | LEU | 0 | -0.073 | 0.111 | 32.408 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 153 | ALA | 0 | 0.099 | -0.101 | 33.118 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 153 | ALA | 0 | -0.077 | 0.114 | 36.396 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 154 | ARG | 0 | 0.133 | -0.058 | 34.691 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 154 | ARG | 1 | 0.844 | 1.048 | 31.947 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 155 | GLU | 0 | 0.069 | -0.095 | 33.534 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 155 | GLU | -1 | -0.972 | -0.841 | 31.383 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 156 | LEU | 0 | 0.043 | -0.117 | 34.662 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 156 | LEU | 0 | -0.039 | 0.104 | 36.371 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 157 | GLU | 0 | 0.107 | -0.124 | 37.853 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 157 | GLU | -1 | -1.029 | -0.839 | 38.732 | -0.138 | -0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 158 | PHE | 0 | 0.078 | -0.080 | 37.048 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 158 | PHE | 0 | -0.106 | 0.074 | 36.209 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 159 | SER | 0 | -0.089 | -0.113 | 38.489 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 159 | SER | 0 | -0.037 | 0.086 | 37.278 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 160 | GLY | 0 | -0.008 | -0.098 | 39.624 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 161 | ILE | 0 | 0.051 | -0.007 | 41.508 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 161 | ILE | 0 | -0.095 | 0.076 | 39.120 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 162 | GLU | 0 | 0.101 | -0.115 | 42.646 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 162 | GLU | -1 | -0.987 | -0.832 | 46.254 | -0.094 | -0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 163 | PHE | 0 | 0.010 | -0.102 | 41.502 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 163 | PHE | 0 | -0.077 | 0.072 | 40.529 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 164 | GLU | 0 | 0.104 | -0.119 | 42.638 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 164 | GLU | -1 | -0.962 | -0.811 | 44.387 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 165 | VAL | 0 | 0.056 | -0.120 | 40.090 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 165 | VAL | 0 | -0.065 | 0.096 | 38.286 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 166 | ILE | 0 | 0.019 | -0.086 | 40.033 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 166 | ILE | 0 | -0.046 | 0.096 | 40.223 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 167 | THR | 0 | 0.074 | -0.089 | 38.903 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 167 | THR | 0 | -0.037 | 0.070 | 39.804 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 168 | ASP | 0 | 0.141 | -0.083 | 36.775 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 168 | ASP | -1 | -0.893 | -0.810 | 34.625 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 169 | ALA | 0 | 0.096 | -0.102 | 38.045 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 169 | ALA | 0 | -0.059 | 0.105 | 40.697 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 170 | GLN | 0 | -0.041 | -0.133 | 40.993 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 170 | GLN | 0 | -0.019 | 0.127 | 42.808 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 171 | MET | 0 | 0.125 | -0.088 | 40.811 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 171 | MET | 0 | -0.096 | 0.120 | 36.942 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 172 | GLY | 0 | 0.016 | -0.101 | 42.106 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 173 | LEU | 0 | 0.016 | -0.044 | 45.027 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 173 | LEU | 0 | -0.070 | 0.106 | 46.670 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 174 | PHE | 0 | 0.017 | -0.096 | 45.181 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 174 | PHE | 0 | -0.083 | 0.090 | 44.224 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 175 | CYS | 0 | 0.149 | -0.059 | 44.544 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 175 | CYS | 0 | -0.269 | 0.133 | 42.532 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 176 | ARG | 0 | 0.145 | -0.060 | 45.258 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 176 | ARG | 1 | 0.835 | 1.032 | 48.985 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 177 | GLU | 0 | 0.055 | -0.066 | 48.268 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 177 | GLU | -1 | -1.023 | -0.875 | 48.066 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 178 | ALA | 0 | 0.060 | -0.088 | 45.371 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 178 | ALA | 0 | -0.095 | 0.073 | 44.760 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 179 | SER | 0 | 0.003 | -0.098 | 46.670 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 179 | SER | 0 | -0.043 | 0.054 | 47.621 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 180 | ILE | 0 | 0.027 | -0.136 | 44.196 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 180 | ILE | 0 | -0.051 | 0.115 | 42.141 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 181 | ALA | 0 | 0.120 | -0.067 | 40.780 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 181 | ALA | 0 | -0.055 | 0.094 | 39.803 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 182 | ILE | 0 | 0.011 | -0.119 | 37.637 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 182 | ILE | 0 | -0.042 | 0.122 | 35.734 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 183 | VAL | 0 | 0.006 | -0.088 | 34.128 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 183 | VAL | 0 | -0.027 | 0.116 | 33.307 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 184 | GLY | 0 | 0.011 | -0.106 | 30.021 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 185 | ALA | 0 | 0.113 | 0.005 | 28.451 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 185 | ALA | 0 | -0.049 | 0.112 | 28.793 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 186 | ASP | 0 | 0.005 | -0.131 | 24.397 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 186 | ASP | -1 | -0.912 | -0.821 | 23.471 | -0.342 | -0.342 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 187 | MET | 0 | 0.148 | -0.107 | 23.646 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 187 | MET | 0 | -0.107 | 0.081 | 22.527 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 188 | ILE | 0 | -0.026 | -0.108 | 25.796 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 188 | ILE | 0 | -0.065 | 0.128 | 28.837 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 189 | THR | 0 | 0.053 | -0.073 | 27.969 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 189 | THR | 0 | -0.056 | 0.030 | 27.877 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 190 | LYS | 0 | 0.234 | -0.042 | 29.050 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 190 | LYS | 1 | 0.812 | 1.055 | 29.277 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 191 | ASP | 0 | -0.104 | -0.133 | 30.602 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 191 | ASP | -1 | -0.854 | -0.772 | 32.246 | -0.149 | -0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 192 | GLY | 0 | 0.054 | -0.098 | 32.669 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 193 | TYR | 0 | 0.064 | 0.017 | 32.603 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 193 | TYR | 0 | -0.051 | 0.088 | 32.077 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 194 | VAL | 0 | 0.038 | -0.096 | 30.815 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 194 | VAL | 0 | -0.030 | 0.107 | 30.911 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 195 | VAL | 0 | 0.077 | -0.088 | 27.168 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 195 | VAL | 0 | -0.056 | 0.108 | 25.489 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 196 | ASN | 0 | 0.096 | -0.056 | 27.637 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 196 | ASN | 0 | -0.101 | 0.039 | 28.719 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 197 | LYS | 0 | 0.182 | -0.076 | 27.784 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 197 | LYS | 1 | 0.727 | 1.010 | 27.333 | 0.273 | 0.273 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 198 | ALA | 0 | 0.127 | -0.101 | 28.722 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 198 | ALA | 0 | -0.064 | 0.146 | 29.514 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 199 | GLY | 0 | -0.037 | -0.104 | 30.706 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 200 | THR | 0 | 0.028 | -0.005 | 33.005 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 200 | THR | 0 | -0.043 | 0.080 | 31.742 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 201 | TYR | 0 | 0.133 | -0.048 | 34.364 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 201 | TYR | 0 | -0.091 | 0.086 | 35.008 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 202 | LEU | 0 | 0.008 | -0.119 | 36.250 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 202 | LEU | 0 | -0.058 | 0.095 | 37.168 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 203 | LEU | 0 | 0.134 | -0.081 | 37.925 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 203 | LEU | 0 | -0.069 | 0.095 | 37.352 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 204 | ALA | 0 | 0.077 | -0.094 | 38.447 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 204 | ALA | 0 | -0.062 | 0.090 | 37.954 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 205 | LEU | 0 | 0.005 | -0.137 | 39.919 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 205 | LEU | 0 | -0.094 | 0.096 | 40.438 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 206 | ALA | 0 | 0.155 | -0.062 | 42.488 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 206 | ALA | 0 | -0.069 | 0.103 | 43.119 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 207 | CYS | 0 | 0.052 | -0.112 | 43.100 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 208 | HIS | 0 | 0.152 | -0.037 | 44.204 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 208 | HIS | 0 | -0.094 | 0.058 | 44.210 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 209 | GLU | 0 | 0.042 | -0.108 | 45.794 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 209 | GLU | -1 | -1.028 | -0.870 | 46.944 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 210 | ASN | 0 | -0.001 | -0.073 | 47.879 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 210 | ASN | 0 | -0.167 | 0.008 | 47.508 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 211 | ALA | 0 | 0.107 | -0.093 | 48.838 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 211 | ALA | 0 | -0.102 | 0.092 | 50.811 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 212 | ILE | 0 | 0.103 | -0.127 | 46.175 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 212 | ILE | 0 | -0.104 | 0.154 | 44.493 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 213 | PRO | 0 | -0.067 | -0.126 | 44.525 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 214 | PHE | 0 | 0.180 | 0.014 | 40.828 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 214 | PHE | 0 | -0.080 | 0.097 | 36.308 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 215 | TYR | 0 | 0.008 | -0.119 | 38.723 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 215 | TYR | 0 | -0.004 | 0.116 | 38.404 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 216 | VAL | 0 | 0.071 | -0.099 | 34.375 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 216 | VAL | 0 | -0.088 | 0.098 | 32.471 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 217 | ALA | 0 | 0.138 | -0.086 | 33.002 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 217 | ALA | 0 | -0.092 | 0.103 | 32.547 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 218 | ALA | 0 | 0.031 | -0.148 | 29.298 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 218 | ALA | 0 | -0.094 | 0.097 | 28.944 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 219 | GLU | 0 | 0.086 | -0.086 | 27.690 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 219 | GLU | -1 | -0.816 | -0.775 | 26.722 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 220 | THR | 0 | 0.057 | -0.114 | 27.740 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 220 | THR | 0 | -0.093 | 0.039 | 28.539 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 221 | TYR | 0 | 0.024 | -0.061 | 23.731 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 221 | TYR | 0 | -0.071 | 0.093 | 22.199 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 222 | LYS | 0 | 0.067 | -0.107 | 22.936 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 222 | LYS | 1 | 0.838 | 1.062 | 23.948 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 223 | PHE | 0 | 0.054 | -0.121 | 24.900 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 223 | PHE | 0 | -0.056 | 0.124 | 27.595 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 224 | HIS | 0 | 0.087 | -0.107 | 24.210 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 224 | HIS | 0 | -0.026 | 0.152 | 21.234 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 225 | PRO | 0 | -0.056 | -0.122 | 23.740 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 226 | THR | 0 | -0.043 | -0.039 | 25.536 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 226 | THR | 0 | -0.035 | 0.067 | 24.520 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 227 | LEU | 0 | 0.153 | -0.076 | 25.343 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 227 | LEU | 0 | -0.085 | 0.133 | 23.265 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 228 | LYS | 0 | 0.094 | -0.095 | 26.505 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 228 | LYS | 1 | 0.858 | 1.064 | 30.643 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 229 | SER | 0 | 0.057 | -0.098 | 28.917 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 229 | SER | 0 | -0.080 | 0.038 | 32.198 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 230 | GLY | 0 | -0.060 | -0.128 | 29.982 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 231 | ASP | 0 | 0.101 | 0.025 | 27.407 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 231 | ASP | -1 | -1.041 | -0.869 | 26.515 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 232 | VAL | 0 | 0.069 | -0.110 | 25.133 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 232 | VAL | 0 | -0.044 | 0.092 | 24.876 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 233 | MET | 0 | 0.010 | -0.107 | 22.150 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 233 | MET | 0 | -0.064 | 0.112 | 19.340 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 234 | LEU | 0 | 0.096 | -0.106 | 22.902 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 234 | LEU | 0 | -0.096 | 0.109 | 25.929 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 235 | MET | 0 | 0.133 | -0.107 | 20.766 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 235 | MET | 0 | -0.098 | 0.117 | 18.669 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 236 | GLU | 0 | 0.051 | -0.132 | 21.667 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 236 | GLU | -1 | -0.906 | -0.784 | 23.432 | -0.281 | -0.281 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 237 | ARG | 0 | 0.085 | -0.124 | 21.157 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 237 | ARG | 1 | 0.828 | 1.071 | 19.468 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 238 | ASP | 0 | 0.127 | -0.111 | 21.916 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 238 | ASP | -1 | -1.001 | -0.836 | 22.537 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 239 | LEU | 0 | 0.078 | -0.108 | 23.863 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 239 | LEU | 0 | -0.138 | 0.105 | 26.838 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 240 | ILE | 0 | 0.078 | -0.129 | 26.984 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 240 | ILE | 0 | -0.058 | 0.131 | 27.607 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 241 | ARG | 0 | 0.099 | -0.099 | 29.486 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 241 | ARG | 1 | 0.866 | 1.086 | 31.744 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 242 | GLY | 0 | -0.005 | -0.096 | 32.489 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 243 | ASN | 0 | 0.028 | 0.007 | 33.326 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 243 | ASN | 0 | -0.097 | 0.078 | 34.343 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 244 | VAL | 0 | 0.127 | -0.108 | 34.070 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 244 | VAL | 0 | -0.045 | 0.127 | 34.905 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 245 | ARG | 0 | 0.063 | -0.104 | 30.723 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 245 | ARG | 1 | 0.900 | 1.074 | 29.286 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 246 | ILE | 0 | 0.055 | -0.093 | 30.343 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 246 | ILE | 0 | -0.080 | 0.093 | 31.077 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 247 | ARG | 0 | 0.108 | -0.102 | 29.288 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 247 | ARG | 1 | 0.806 | 1.046 | 28.551 | 0.244 | 0.244 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 248 | ASN | 0 | -0.021 | -0.093 | 27.277 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 248 | ASN | 0 | -0.095 | 0.067 | 25.314 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 249 | VAL | 0 | 0.202 | -0.082 | 25.902 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 249 | VAL | 0 | -0.090 | 0.102 | 26.656 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 250 | LEU | 0 | 0.093 | -0.115 | 24.846 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 250 | LEU | 0 | -0.101 | 0.120 | 22.599 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 251 | PHE | 0 | 0.024 | -0.099 | 25.907 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 251 | PHE | 0 | -0.077 | 0.094 | 22.136 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 252 | ASP | 0 | 0.079 | -0.088 | 27.036 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 252 | ASP | -1 | -0.865 | -0.855 | 31.329 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 253 | VAL | 0 | 0.151 | -0.087 | 29.576 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 253 | VAL | 0 | -0.086 | 0.111 | 29.489 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 254 | THR | 0 | 0.009 | -0.119 | 31.707 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 254 | THR | 0 | -0.010 | 0.113 | 33.857 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 255 | PRO | 0 | -0.061 | -0.117 | 34.718 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 256 | TRP | 0 | 0.183 | 0.035 | 37.047 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 256 | TRP | 0 | -0.054 | 0.113 | 36.900 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 257 | LYS | 0 | 0.009 | -0.083 | 38.086 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 257 | LYS | 1 | 0.878 | 1.057 | 41.177 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 258 | TYR | 0 | 0.017 | -0.127 | 40.110 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 258 | TYR | 0 | -0.060 | 0.099 | 39.560 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 259 | VAL | 0 | 0.083 | -0.085 | 38.285 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 259 | VAL | 0 | -0.100 | 0.078 | 36.364 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 260 | ARG | 0 | -0.044 | -0.149 | 39.731 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 260 | ARG | 1 | 0.907 | 1.093 | 41.838 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 261 | GLY | 0 | 0.017 | -0.086 | 39.381 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 262 | ILE | 0 | 0.084 | -0.009 | 34.920 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 262 | ILE | 0 | -0.113 | 0.088 | 32.793 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 263 | ILE | 0 | 0.119 | -0.100 | 35.509 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 263 | ILE | 0 | -0.083 | 0.105 | 35.172 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 264 | THR | 0 | 0.005 | -0.086 | 32.581 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 264 | THR | 0 | -0.039 | 0.057 | 32.314 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 265 | GLU | 0 | 0.069 | -0.100 | 32.028 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 265 | GLU | -1 | -0.756 | -0.721 | 29.642 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 266 | LEU | 0 | -0.017 | -0.142 | 33.328 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 266 | LEU | 0 | -0.071 | 0.107 | 32.783 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 267 | GLY | 0 | 0.031 | -0.072 | 35.628 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 268 | ILE | 0 | 0.082 | -0.018 | 36.885 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 268 | ILE | 0 | -0.079 | 0.112 | 38.931 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 269 | VAL | 0 | 0.037 | -0.099 | 36.977 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 269 | VAL | 0 | -0.117 | 0.134 | 35.943 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 270 | ILE | 0 | 0.121 | -0.138 | 38.320 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 270 | ILE | 0 | -0.063 | 0.129 | 41.685 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 271 | PRO | 0 | -0.064 | -0.067 | 36.279 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 272 | PRO | 0 | 0.042 | -0.032 | 37.182 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 273 | ARG | 0 | 0.064 | -0.018 | 37.578 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 273 | ARG | 1 | 0.888 | 1.082 | 41.501 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 274 | ASP | 0 | 0.089 | -0.111 | 38.456 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 274 | ASP | -1 | -0.900 | -0.821 | 38.183 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 275 | ILE | 0 | -0.142 | -0.158 | 33.105 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 275 | ILE | 0 | 0.024 | 0.016 | 32.890 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |