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: 9L4V2
Calculation Name: 1WER-A-Xray540
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 1WER
Chain ID: A
UniProt ID: P20936
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 | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Structure Preparation |
| Water | No |
| Procedure | Auto-FMO protocol ver. 2.20220422 |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 628 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP) |
Total energy (hartree)
| FMO2-HF: Electronic energy | -4853724.139492 |
|---|---|
| FMO2-HF: Nuclear repulsion | 4722663.497505 |
| FMO2-HF: Total energy | -131060.641987 |
| FMO2-MP2: Total energy | -131435.841371 |
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:718:MET)
Summations of interaction energy for
fragment #1(A:718:MET)
| 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. |
| -22.054 | -25.366 | 12.847 | -4.064 | -5.471 | 0.053 |
Interaction energy analysis for fragmet #1(A:718:MET)
| 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 | 720 | GLU | 0 | 0.145 | 0.021 | 3.926 | -1.124 | -0.352 | -0.003 | -0.394 | -0.374 | 0.001 |
| 5 | A | 720 | GLU | -1 | -0.885 | -0.798 | 7.994 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 721 | GLU | 0 | 0.022 | -0.147 | 6.764 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 721 | GLU | -1 | -0.925 | -0.827 | 7.554 | -1.357 | -1.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 722 | GLU | 0 | -0.013 | -0.093 | 3.968 | 1.511 | 1.492 | 0.002 | 0.081 | -0.065 | 0.000 |
| 9 | A | 722 | GLU | -1 | -0.891 | -0.815 | 3.186 | -2.952 | -3.477 | 0.026 | 0.624 | -0.125 | 0.001 |
| 10 | A | 723 | TYR | 0 | 0.048 | -0.077 | 5.218 | -0.120 | -0.059 | -0.002 | -0.001 | -0.058 | 0.000 |
| 11 | A | 723 | TYR | 0 | -0.076 | 0.057 | 1.911 | -16.797 | -21.884 | 12.767 | -3.652 | -4.028 | 0.054 |
| 12 | A | 724 | SER | 0 | 0.134 | -0.076 | 6.790 | 0.456 | 0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 724 | SER | 0 | -0.069 | 0.061 | 9.446 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 725 | GLU | 0 | 0.046 | -0.102 | 9.995 | 0.178 | 0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 725 | GLU | -1 | -0.890 | -0.812 | 8.879 | -1.039 | -1.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 726 | PHE | 0 | 0.095 | -0.103 | 10.136 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 726 | PHE | 0 | -0.102 | 0.080 | 9.425 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 727 | LYS | 0 | 0.050 | -0.119 | 10.899 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 727 | LYS | 1 | 0.757 | 1.005 | 11.167 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 728 | GLU | 0 | 0.110 | -0.103 | 12.631 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 728 | GLU | -1 | -1.009 | -0.850 | 14.892 | -0.153 | -0.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 729 | LEU | 0 | 0.060 | -0.122 | 14.750 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 729 | LEU | 0 | -0.146 | 0.093 | 14.865 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 730 | ILE | 0 | 0.020 | -0.121 | 15.146 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 730 | ILE | 0 | -0.092 | 0.082 | 12.763 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 731 | LEU | 0 | -0.001 | -0.141 | 16.645 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 731 | LEU | 0 | -0.053 | 0.131 | 16.444 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 732 | GLN | 0 | 0.114 | -0.088 | 18.791 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 732 | GLN | 0 | -0.110 | 0.083 | 19.617 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 733 | LYS | 0 | 0.125 | -0.061 | 21.241 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 733 | LYS | 1 | 0.819 | 1.025 | 25.268 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 734 | GLU | 0 | 0.015 | -0.117 | 24.630 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 734 | GLU | -1 | -0.868 | -0.814 | 24.475 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 735 | LEU | 0 | 0.011 | -0.111 | 22.548 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 735 | LEU | 0 | -0.063 | 0.133 | 22.397 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 736 | HIS | 0 | 0.078 | -0.091 | 23.251 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 736 | HIS | 0 | -0.055 | 0.096 | 23.133 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 737 | VAL | 0 | 0.131 | -0.102 | 18.734 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 737 | VAL | 0 | -0.019 | 0.128 | 16.616 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 738 | VAL | 0 | 0.075 | -0.095 | 20.050 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 738 | VAL | 0 | -0.049 | 0.117 | 19.706 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 739 | TYR | 0 | 0.082 | -0.080 | 21.253 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 739 | TYR | 0 | -0.067 | 0.089 | 25.139 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 740 | ALA | 0 | 0.158 | -0.059 | 22.465 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 740 | ALA | 0 | -0.067 | 0.098 | 21.486 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 741 | LEU | 0 | 0.056 | -0.122 | 19.594 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 741 | LEU | 0 | -0.070 | 0.098 | 16.550 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 742 | SER | 0 | 0.056 | -0.072 | 20.722 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 742 | SER | 0 | -0.084 | 0.018 | 24.139 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 743 | HIS | 0 | 0.065 | -0.059 | 23.887 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 743 | HIS | 0 | -0.130 | 0.059 | 25.219 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 744 | VAL | 0 | 0.052 | -0.086 | 22.351 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 744 | VAL | 0 | -0.091 | 0.090 | 20.327 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 745 | CYS | 0 | 0.016 | -0.132 | 21.710 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 745 | CYS | 0 | -0.152 | 0.091 | 20.089 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 746 | GLY | 0 | 0.095 | -0.074 | 22.709 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 747 | GLN | 0 | 0.041 | -0.010 | 25.388 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 747 | GLN | 0 | -0.074 | 0.101 | 25.582 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 748 | ASP | 0 | 0.067 | -0.122 | 21.417 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 748 | ASP | -1 | -0.918 | -0.814 | 20.487 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 749 | ARG | 0 | 0.185 | -0.075 | 21.161 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 749 | ARG | 1 | 0.715 | 1.019 | 25.059 | -0.160 | -0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 750 | THR | 0 | 0.021 | -0.081 | 22.481 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 750 | THR | 0 | -0.019 | 0.062 | 22.859 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 751 | LEU | 0 | 0.114 | -0.073 | 18.669 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 751 | LEU | 0 | -0.062 | 0.128 | 15.642 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 752 | LEU | 0 | 0.122 | -0.099 | 17.710 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 752 | LEU | 0 | -0.091 | 0.116 | 17.745 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 753 | ALA | 0 | 0.088 | -0.109 | 18.382 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 753 | ALA | 0 | -0.056 | 0.094 | 22.225 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 754 | SER | 0 | 0.012 | -0.087 | 18.557 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 754 | SER | 0 | -0.082 | 0.019 | 17.937 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 755 | ILE | 0 | 0.027 | -0.089 | 14.669 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 755 | ILE | 0 | -0.096 | 0.104 | 12.764 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 756 | LEU | 0 | 0.078 | -0.103 | 15.441 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 756 | LEU | 0 | -0.059 | 0.100 | 16.465 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 757 | LEU | 0 | 0.146 | -0.071 | 17.453 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 757 | LEU | 0 | -0.090 | 0.104 | 20.057 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 758 | ARG | 0 | 0.063 | -0.100 | 15.574 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 758 | ARG | 1 | 0.763 | 0.973 | 13.364 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 759 | ILE | 0 | 0.078 | -0.084 | 14.531 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 759 | ILE | 0 | -0.093 | 0.090 | 12.500 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 760 | PHE | 0 | 0.092 | -0.072 | 15.306 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 760 | PHE | 0 | -0.093 | 0.075 | 18.432 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 761 | LEU | 0 | 0.066 | -0.107 | 18.902 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 761 | LEU | 0 | -0.083 | 0.078 | 18.829 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 762 | HIS | 0 | 0.157 | -0.045 | 15.616 | -0.032 | -0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 762 | HIS | 1 | 0.652 | 0.954 | 13.039 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 763 | GLU | 0 | -0.001 | -0.112 | 17.120 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 763 | GLU | -1 | -0.828 | -0.737 | 14.844 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 764 | LYS | 0 | 0.033 | -0.093 | 18.425 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 764 | LYS | 1 | 0.711 | 0.971 | 21.109 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 765 | LEU | 0 | 0.123 | -0.091 | 21.456 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 765 | LEU | 0 | -0.080 | 0.098 | 20.584 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 766 | GLU | 0 | 0.056 | -0.111 | 22.917 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 766 | GLU | -1 | -0.799 | -0.731 | 22.698 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 767 | SER | 0 | 0.085 | -0.112 | 23.632 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 767 | SER | 0 | -0.012 | 0.065 | 27.654 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 768 | LEU | 0 | 0.040 | -0.083 | 25.569 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 768 | LEU | 0 | -0.072 | 0.100 | 23.547 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 769 | LEU | 0 | 0.115 | -0.071 | 23.255 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 769 | LEU | 0 | -0.115 | 0.092 | 20.839 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 770 | LEU | 0 | 0.062 | -0.102 | 24.565 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 770 | LEU | 0 | -0.077 | 0.099 | 25.376 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 771 | CYS | 0 | 0.074 | -0.122 | 27.275 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 771 | CYS | 0 | -0.080 | 0.115 | 30.204 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 772 | THR | 0 | 0.006 | -0.077 | 28.505 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 772 | THR | 0 | -0.047 | 0.038 | 27.527 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 773 | LEU | 0 | 0.055 | -0.088 | 27.691 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 773 | LEU | 0 | -0.082 | 0.094 | 24.318 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 774 | ASN | 0 | 0.102 | -0.079 | 28.903 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 774 | ASN | 0 | -0.084 | 0.029 | 31.251 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 775 | ASP | 0 | 0.120 | -0.109 | 32.018 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 775 | ASP | -1 | -0.922 | -0.775 | 33.108 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 776 | ARG | 0 | 0.114 | -0.068 | 31.476 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 776 | ARG | 1 | 0.764 | 1.026 | 28.965 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 777 | GLU | 0 | 0.037 | -0.103 | 32.851 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 777 | GLU | -1 | -0.862 | -0.795 | 31.244 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 778 | ILE | 0 | 0.076 | -0.067 | 34.491 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 778 | ILE | 0 | -0.096 | 0.094 | 36.394 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 779 | SER | 0 | -0.002 | -0.115 | 36.468 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 779 | SER | 0 | -0.088 | 0.044 | 35.368 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 780 | MET | 0 | 0.069 | -0.086 | 36.318 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 780 | MET | 0 | -0.110 | 0.075 | 32.361 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 781 | GLU | 0 | 0.139 | -0.044 | 37.633 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 781 | GLU | -1 | -0.913 | -0.807 | 38.854 | 0.054 | 0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 782 | ASP | 0 | 0.005 | -0.117 | 39.936 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 782 | ASP | -1 | -0.984 | -0.849 | 42.927 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 783 | GLU | 0 | 0.124 | -0.107 | 43.421 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 783 | GLU | -1 | -0.900 | -0.758 | 44.762 | 0.039 | 0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 784 | ALA | 0 | 0.118 | -0.111 | 43.738 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 784 | ALA | 0 | -0.075 | 0.102 | 46.106 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 785 | THR | 0 | -0.066 | -0.135 | 44.837 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 785 | THR | 0 | -0.110 | 0.012 | 46.943 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 786 | THR | 0 | -0.015 | -0.116 | 42.576 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 786 | THR | 0 | 0.000 | 0.099 | 41.646 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 787 | LEU | 0 | 0.223 | -0.042 | 39.447 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 787 | LEU | 0 | -0.096 | 0.112 | 37.929 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 788 | PHE | 0 | -0.034 | -0.117 | 35.848 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 788 | PHE | 0 | -0.053 | 0.095 | 33.141 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 789 | ARG | 0 | 0.122 | -0.089 | 36.363 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 789 | ARG | 1 | 0.754 | 0.994 | 39.550 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 790 | ALA | 0 | 0.084 | -0.101 | 35.514 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 790 | ALA | 0 | -0.046 | 0.123 | 34.806 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 791 | THR | 0 | 0.028 | -0.072 | 31.973 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 791 | THR | 0 | -0.062 | 0.060 | 29.816 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 792 | THR | 0 | -0.020 | -0.088 | 29.706 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 792 | THR | 0 | -0.040 | 0.042 | 30.144 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 793 | LEU | 0 | 0.175 | -0.057 | 25.549 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 793 | LEU | 0 | -0.045 | 0.127 | 22.359 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 794 | ALA | 0 | 0.101 | -0.111 | 26.160 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 794 | ALA | 0 | -0.043 | 0.130 | 29.388 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 795 | SER | 0 | -0.003 | -0.104 | 28.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 795 | SER | 0 | -0.044 | 0.073 | 30.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 796 | THR | 0 | 0.065 | -0.067 | 26.350 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 796 | THR | 0 | -0.063 | 0.045 | 24.706 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 797 | LEU | 0 | 0.063 | -0.100 | 24.417 | 0.012 | 0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 797 | LEU | 0 | -0.094 | 0.109 | 21.475 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 798 | MET | 0 | 0.116 | -0.091 | 25.285 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 798 | MET | 0 | -0.094 | 0.133 | 29.210 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 799 | GLU | 0 | 0.097 | -0.097 | 28.589 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 799 | GLU | -1 | -0.903 | -0.777 | 28.582 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 800 | GLN | 0 | 0.028 | -0.135 | 24.217 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 800 | GLN | 0 | -0.058 | 0.109 | 21.790 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 801 | TYR | 0 | 0.099 | -0.083 | 25.360 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 801 | TYR | 0 | -0.100 | 0.063 | 24.809 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 802 | MET | 0 | 0.082 | -0.095 | 26.249 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 802 | MET | 0 | -0.098 | 0.118 | 30.684 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 803 | LYS | 0 | 0.115 | -0.077 | 27.866 | -0.010 | -0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 803 | LYS | 1 | 0.762 | 1.020 | 22.854 | -0.187 | -0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 804 | ALA | 0 | 0.027 | -0.127 | 24.781 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 804 | ALA | 0 | -0.074 | 0.099 | 24.189 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 805 | THR | 0 | -0.076 | -0.113 | 26.073 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 805 | THR | 0 | -0.052 | 0.060 | 26.572 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 806 | ALA | 0 | 0.129 | -0.072 | 28.756 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 806 | ALA | 0 | -0.037 | 0.112 | 32.550 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 807 | THR | 0 | 0.040 | -0.087 | 30.971 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 807 | THR | 0 | -0.037 | 0.080 | 29.815 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 808 | GLN | 0 | 0.115 | -0.101 | 32.449 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 808 | GLN | 0 | -0.059 | 0.111 | 32.636 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 809 | PHE | 0 | 0.120 | -0.053 | 34.774 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 809 | PHE | 0 | -0.085 | 0.095 | 35.548 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 810 | VAL | 0 | 0.092 | -0.093 | 35.702 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 810 | VAL | 0 | -0.103 | 0.093 | 34.781 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 811 | HIS | 0 | 0.077 | -0.090 | 36.634 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 811 | HIS | 0 | -0.130 | 0.042 | 34.534 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 812 | HIS | 0 | 0.046 | -0.107 | 38.335 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 812 | HIS | 0 | -0.135 | 0.053 | 38.221 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 813 | ALA | 0 | 0.173 | -0.068 | 40.321 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 813 | ALA | 0 | -0.106 | 0.099 | 40.418 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 814 | LEU | 0 | -0.005 | -0.124 | 41.158 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 814 | LEU | 0 | -0.054 | 0.090 | 39.340 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 815 | LYS | 0 | 0.071 | -0.070 | 41.241 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 815 | LYS | 1 | 0.779 | 1.033 | 37.906 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 816 | ASP | 0 | 0.108 | -0.137 | 42.124 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 816 | ASP | -1 | -0.879 | -0.790 | 45.372 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 817 | SER | 0 | 0.001 | -0.069 | 45.809 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 817 | SER | 0 | -0.016 | 0.064 | 46.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 818 | ILE | 0 | 0.051 | -0.078 | 43.459 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 818 | ILE | 0 | -0.070 | 0.100 | 41.354 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 819 | LEU | 0 | 0.037 | -0.126 | 44.896 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 819 | LEU | 0 | -0.052 | 0.117 | 42.408 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 820 | LYS | 0 | 0.174 | -0.067 | 45.736 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 820 | LYS | 1 | 0.768 | 1.002 | 49.391 | -0.037 | -0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 821 | ILE | 0 | 0.056 | -0.091 | 48.217 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 821 | ILE | 0 | -0.139 | 0.071 | 47.069 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 822 | MET | 0 | 0.000 | -0.141 | 46.527 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 822 | MET | 0 | -0.087 | 0.088 | 44.408 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 823 | GLU | 0 | 0.051 | -0.113 | 47.751 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 823 | GLU | -1 | -1.009 | -0.842 | 48.666 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 824 | SER | 0 | 0.014 | -0.081 | 50.767 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 824 | SER | 0 | -0.031 | 0.074 | 52.882 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 825 | LYS | 0 | 0.087 | -0.074 | 53.427 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 825 | LYS | 1 | 0.807 | 1.032 | 56.688 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 826 | GLN | 0 | 0.034 | -0.116 | 56.039 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 826 | GLN | 0 | -0.095 | 0.106 | 57.067 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 827 | SER | 0 | 0.059 | -0.095 | 55.433 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 827 | SER | 0 | -0.052 | 0.058 | 57.311 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 828 | CYS | 0 | 0.066 | -0.125 | 54.392 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 828 | CYS | 0 | -0.118 | 0.128 | 53.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 829 | GLU | 0 | 0.096 | -0.103 | 55.780 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 829 | GLU | -1 | -0.747 | -0.671 | 55.267 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 830 | LEU | 0 | 0.088 | -0.110 | 56.814 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 830 | LEU | 0 | -0.054 | 0.130 | 56.246 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 831 | SER | 0 | -0.028 | -0.103 | 58.052 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 831 | SER | 0 | -0.099 | 0.020 | 56.850 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 832 | PRO | 0 | 0.088 | -0.068 | 59.436 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 833 | SER | 0 | 0.079 | 0.053 | 62.218 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 833 | SER | 0 | -0.060 | 0.048 | 60.937 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 834 | LYS | 0 | 0.086 | -0.086 | 58.087 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 834 | LYS | 1 | 0.783 | 1.014 | 54.312 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 835 | LEU | 0 | 0.069 | -0.109 | 59.289 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 835 | LEU | 0 | -0.112 | 0.102 | 59.927 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 836 | GLU | 0 | 0.003 | -0.111 | 61.518 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 836 | GLU | -1 | -0.912 | -0.852 | 60.450 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 837 | LYS | 0 | 0.065 | -0.029 | 63.355 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 837 | LYS | 1 | 0.754 | 0.990 | 61.595 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 838 | ASN | 0 | 0.075 | -0.052 | 65.202 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 838 | ASN | 0 | -0.124 | 0.037 | 67.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 839 | GLU | 0 | 0.190 | -0.048 | 63.124 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 839 | GLU | -1 | -0.855 | -0.780 | 59.693 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 840 | ASP | 0 | 0.036 | -0.127 | 63.770 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 840 | ASP | -1 | -0.823 | -0.741 | 65.561 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 841 | VAL | 0 | 0.134 | -0.106 | 61.842 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 841 | VAL | 0 | -0.058 | 0.115 | 61.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 842 | ASN | 0 | 0.066 | -0.067 | 61.985 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 842 | ASN | 0 | -0.126 | 0.043 | 65.914 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 843 | THR | 0 | 0.078 | -0.074 | 63.067 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 843 | THR | 0 | -0.074 | 0.049 | 62.186 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 844 | ASN | 0 | 0.104 | -0.078 | 59.270 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 844 | ASN | 0 | -0.198 | 0.028 | 58.662 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 845 | LEU | 0 | 0.123 | -0.105 | 58.155 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 845 | LEU | 0 | -0.102 | 0.111 | 58.169 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 846 | THR | 0 | 0.011 | -0.105 | 58.722 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 846 | THR | 0 | -0.050 | 0.067 | 61.691 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 847 | HIS | 0 | 0.109 | -0.040 | 58.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 847 | HIS | 0 | -0.091 | 0.060 | 54.491 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 848 | LEU | 0 | 0.135 | -0.102 | 54.402 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 848 | LEU | 0 | -0.130 | 0.089 | 52.212 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 849 | LEU | 0 | 0.052 | -0.128 | 54.246 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 849 | LEU | 0 | -0.073 | 0.122 | 56.678 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 850 | ASN | 0 | 0.110 | -0.045 | 55.761 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 850 | ASN | 0 | -0.163 | 0.032 | 56.879 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 851 | ILE | 0 | 0.098 | -0.074 | 52.396 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 851 | ILE | 0 | -0.072 | 0.090 | 50.338 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 852 | LEU | 0 | 0.043 | -0.128 | 50.838 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 852 | LEU | 0 | -0.111 | 0.092 | 49.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 853 | SER | 0 | 0.041 | -0.091 | 51.345 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 853 | SER | 0 | -0.069 | 0.055 | 55.236 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 854 | GLU | 0 | 0.100 | -0.072 | 51.824 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 854 | GLU | -1 | -0.854 | -0.767 | 49.827 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 855 | LEU | 0 | 0.116 | -0.078 | 47.804 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 855 | LEU | 0 | -0.120 | 0.088 | 44.696 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 856 | VAL | 0 | 0.047 | -0.108 | 47.117 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 856 | VAL | 0 | -0.079 | 0.096 | 48.410 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 857 | GLU | 0 | 0.075 | -0.120 | 48.229 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 857 | GLU | -1 | -0.917 | -0.787 | 51.170 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 858 | LYS | 0 | 0.051 | -0.112 | 46.676 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 858 | LYS | 1 | 0.747 | 0.988 | 45.678 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 859 | ILE | 0 | 0.114 | -0.073 | 43.655 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 859 | ILE | 0 | -0.128 | 0.066 | 43.031 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 860 | PHE | 0 | 0.028 | -0.124 | 44.052 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 860 | PHE | 0 | -0.123 | 0.070 | 46.936 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 861 | MET | 0 | 0.132 | -0.085 | 45.843 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 861 | MET | 0 | -0.113 | 0.096 | 47.179 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 862 | ALA | 0 | 0.083 | -0.089 | 42.133 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 862 | ALA | 0 | -0.067 | 0.109 | 41.075 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 863 | SER | 0 | 0.033 | -0.089 | 40.902 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 863 | SER | 0 | -0.026 | 0.071 | 43.219 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 864 | GLU | 0 | 0.048 | -0.114 | 40.332 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 864 | GLU | -1 | -0.893 | -0.791 | 41.939 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 865 | ILE | 0 | 0.025 | -0.108 | 38.529 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 865 | ILE | 0 | -0.097 | 0.090 | 37.300 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 866 | LEU | 0 | 0.088 | -0.107 | 35.964 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 866 | LEU | 0 | -0.087 | 0.114 | 35.064 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 867 | PRO | 0 | -0.032 | -0.112 | 31.449 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 868 | PRO | 0 | 0.084 | 0.021 | 33.575 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 869 | THR | 0 | 0.022 | 0.013 | 30.151 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 869 | THR | 0 | 0.007 | 0.095 | 28.378 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 870 | LEU | 0 | 0.161 | -0.063 | 31.614 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 870 | LEU | 0 | -0.107 | 0.099 | 31.016 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 871 | ARG | 0 | 0.065 | -0.109 | 32.337 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 871 | ARG | 1 | 0.718 | 0.984 | 36.299 | -0.034 | -0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 872 | TYR | 0 | 0.128 | -0.052 | 34.131 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 872 | TYR | 0 | -0.088 | 0.083 | 31.231 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 873 | ILE | 0 | 0.093 | -0.081 | 31.903 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 873 | ILE | 0 | -0.081 | 0.085 | 28.683 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 874 | TYR | 0 | -0.036 | -0.143 | 33.161 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 874 | TYR | 0 | -0.054 | 0.080 | 34.156 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 875 | GLY | 0 | 0.150 | -0.037 | 36.477 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 876 | CYS | 0 | 0.025 | -0.069 | 34.909 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 876 | CYS | 0 | -0.144 | 0.097 | 34.352 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 877 | LEU | 0 | 0.109 | -0.083 | 36.085 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 877 | LEU | 0 | -0.100 | 0.098 | 34.199 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 878 | GLN | 0 | 0.069 | -0.118 | 37.167 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 878 | GLN | 0 | -0.124 | 0.072 | 40.511 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 879 | LYS | 0 | 0.061 | -0.086 | 39.908 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 879 | LYS | 1 | 0.872 | 1.065 | 39.122 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 880 | SER | 0 | 0.051 | -0.096 | 37.895 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 880 | SER | 0 | -0.080 | 0.033 | 36.644 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 881 | VAL | 0 | 0.071 | -0.090 | 39.286 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 881 | VAL | 0 | -0.099 | 0.085 | 39.908 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 882 | GLN | 0 | 0.060 | -0.090 | 41.840 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 882 | GLN | 0 | -0.050 | 0.089 | 43.970 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 883 | HIS | 0 | 0.068 | -0.083 | 42.421 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 883 | HIS | 0 | -0.096 | 0.084 | 40.546 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 884 | LYS | 0 | 0.069 | -0.097 | 42.258 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 884 | LYS | 1 | 0.717 | 1.010 | 40.736 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 885 | TRP | 0 | -0.069 | -0.128 | 43.380 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 885 | TRP | 0 | -0.058 | 0.092 | 41.533 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 886 | PRO | 0 | 0.136 | -0.067 | 46.772 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 887 | THR | 0 | 0.000 | 0.019 | 48.921 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 887 | THR | 0 | -0.040 | 0.057 | 52.288 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 888 | ASN | 0 | 0.095 | -0.050 | 49.339 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 888 | ASN | 0 | -0.108 | 0.063 | 48.192 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 889 | THR | 0 | 0.054 | -0.100 | 48.582 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 889 | THR | 0 | -0.051 | 0.068 | 51.663 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 890 | THR | 0 | 0.084 | -0.024 | 49.081 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 890 | THR | 0 | -0.039 | 0.054 | 48.487 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 891 | MET | 0 | 0.046 | -0.128 | 45.407 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 891 | MET | 0 | -0.085 | 0.139 | 43.170 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 892 | ARG | 0 | 0.051 | -0.095 | 43.296 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 892 | ARG | 1 | 0.785 | 1.010 | 43.725 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 893 | THR | 0 | 0.082 | -0.066 | 43.165 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 893 | THR | 0 | -0.020 | 0.072 | 46.412 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 894 | ARG | 0 | 0.132 | -0.062 | 43.594 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 894 | ARG | 1 | 0.800 | 1.002 | 44.576 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 895 | VAL | 0 | 0.038 | -0.105 | 40.299 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 895 | VAL | 0 | -0.057 | 0.118 | 38.155 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 896 | VAL | 0 | 0.061 | -0.112 | 38.792 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 896 | VAL | 0 | -0.056 | 0.134 | 39.311 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 897 | SER | 0 | 0.061 | -0.087 | 39.108 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 897 | SER | 0 | -0.066 | 0.035 | 42.879 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 898 | GLY | 0 | -0.071 | -0.129 | 39.050 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 899 | PHE | 0 | 0.050 | 0.007 | 35.435 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 899 | PHE | 0 | -0.101 | 0.084 | 32.290 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 900 | VAL | 0 | 0.114 | -0.081 | 36.265 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 900 | VAL | 0 | -0.024 | 0.116 | 37.396 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 901 | PHE | 0 | 0.050 | -0.107 | 37.883 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 901 | PHE | 0 | -0.083 | 0.087 | 41.641 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 902 | LEU | 0 | 0.186 | -0.074 | 39.143 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 902 | LEU | 0 | -0.117 | 0.091 | 38.282 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 903 | ARG | 0 | 0.000 | -0.106 | 34.596 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 903 | ARG | 1 | 0.739 | 0.978 | 33.071 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 904 | LEU | 0 | 0.125 | -0.088 | 33.715 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 904 | LEU | 0 | -0.111 | 0.084 | 33.113 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 905 | ILE | 0 | 0.100 | -0.090 | 35.637 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 905 | ILE | 0 | -0.078 | 0.097 | 38.800 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 906 | CYS | 0 | 0.110 | -0.095 | 39.061 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 906 | CYS | 0 | -0.151 | 0.088 | 40.560 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 907 | PRO | 0 | -0.034 | -0.125 | 35.715 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 908 | ALA | 0 | 0.070 | 0.009 | 36.896 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 908 | ALA | 0 | -0.033 | 0.113 | 36.334 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 909 | ILE | 0 | 0.087 | -0.097 | 37.633 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 909 | ILE | 0 | -0.131 | 0.077 | 41.684 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 910 | LEU | 0 | 0.096 | -0.095 | 40.570 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 910 | LEU | 0 | -0.111 | 0.085 | 39.716 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 911 | ASN | 0 | 0.055 | -0.084 | 37.287 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 911 | ASN | 0 | -0.121 | 0.068 | 35.123 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 912 | PRO | 0 | 0.055 | -0.083 | 36.465 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 913 | ARG | 0 | 0.076 | 0.015 | 35.595 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 913 | ARG | 1 | 0.831 | 1.016 | 34.763 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 914 | MET | 0 | 0.022 | -0.104 | 31.986 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 914 | MET | 0 | -0.092 | 0.103 | 28.841 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 915 | PHE | 0 | 0.080 | -0.074 | 31.302 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 915 | PHE | 0 | -0.072 | 0.097 | 31.347 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 916 | ASN | 0 | 0.098 | -0.061 | 33.257 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 916 | ASN | 0 | -0.107 | 0.070 | 30.483 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 917 | ILE | 0 | 0.101 | -0.122 | 34.382 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 917 | ILE | 0 | -0.082 | 0.110 | 36.700 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 918 | ILE | 0 | 0.056 | -0.119 | 37.820 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 918 | ILE | 0 | -0.049 | 0.115 | 38.988 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 919 | SER | 0 | 0.041 | -0.093 | 37.288 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 919 | SER | 0 | -0.032 | 0.081 | 38.422 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 920 | ASP | 0 | 0.029 | -0.100 | 38.144 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 920 | ASP | -1 | -0.912 | -0.800 | 41.183 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 921 | SER | 0 | 0.032 | -0.110 | 40.802 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 921 | SER | 0 | -0.037 | 0.080 | 41.062 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 922 | PRO | 0 | 0.039 | -0.079 | 41.909 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 923 | SER | 0 | 0.068 | 0.053 | 45.105 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 923 | SER | 0 | 0.012 | 0.082 | 49.583 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 924 | PRO | 0 | -0.007 | -0.105 | 48.566 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 925 | ILE | 0 | 0.077 | -0.001 | 50.349 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 925 | ILE | 0 | -0.014 | 0.133 | 52.711 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 926 | ALA | 0 | 0.140 | -0.073 | 48.380 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 926 | ALA | 0 | -0.049 | 0.125 | 47.593 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 927 | ALA | 0 | 0.111 | -0.089 | 46.013 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 927 | ALA | 0 | -0.073 | 0.095 | 46.221 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 928 | ARG | 0 | 0.069 | -0.112 | 46.985 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 928 | ARG | 1 | 0.731 | 0.985 | 50.845 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 929 | THR | 0 | 0.027 | -0.110 | 49.849 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 929 | THR | 0 | -0.031 | 0.068 | 49.763 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 930 | LEU | 0 | 0.082 | -0.116 | 45.312 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 930 | LEU | 0 | -0.084 | 0.119 | 43.058 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 931 | ILE | 0 | 0.108 | -0.056 | 45.904 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 931 | ILE | 0 | -0.120 | 0.067 | 45.258 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 932 | LEU | 0 | 0.021 | -0.122 | 46.871 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 932 | LEU | 0 | -0.072 | 0.102 | 51.234 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 933 | VAL | 0 | 0.100 | -0.084 | 48.321 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 933 | VAL | 0 | -0.056 | 0.119 | 46.713 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 934 | ALA | 0 | 0.154 | -0.098 | 44.498 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 934 | ALA | 0 | -0.070 | 0.115 | 43.706 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 935 | LYS | 0 | 0.095 | -0.070 | 45.544 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 935 | LYS | 1 | 0.723 | 0.976 | 48.107 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 936 | SER | 0 | -0.009 | -0.122 | 47.765 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 936 | SER | 0 | -0.059 | 0.047 | 50.287 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 937 | VAL | 0 | 0.031 | -0.092 | 46.333 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 937 | VAL | 0 | -0.049 | 0.110 | 44.641 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 938 | GLN | 0 | 0.143 | -0.076 | 44.999 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 938 | GLN | 0 | -0.034 | 0.095 | 42.372 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 939 | ASN | 0 | 0.069 | -0.077 | 45.743 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 939 | ASN | 0 | -0.197 | 0.019 | 50.202 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 940 | LEU | 0 | 0.142 | -0.096 | 49.221 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 940 | LEU | 0 | -0.104 | 0.106 | 49.317 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 941 | ALA | 0 | 0.091 | -0.088 | 45.496 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 941 | ALA | 0 | -0.036 | 0.109 | 44.808 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 942 | ASN | 0 | 0.012 | -0.061 | 45.862 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 942 | ASN | 0 | -0.104 | 0.063 | 43.988 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 943 | LEU | 0 | 0.095 | -0.087 | 47.488 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 943 | LEU | 0 | -0.079 | 0.103 | 48.937 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 944 | VAL | 0 | 0.060 | -0.128 | 50.928 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 944 | VAL | 0 | -0.061 | 0.127 | 49.979 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 945 | GLU | 0 | 0.131 | -0.087 | 52.709 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 945 | GLU | -1 | -0.863 | -0.772 | 56.066 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 946 | PHE | 0 | 0.021 | -0.139 | 54.902 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 946 | PHE | 0 | -0.057 | 0.135 | 51.460 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 947 | GLY | 0 | 0.064 | -0.080 | 55.945 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 948 | ALA | 0 | 0.176 | 0.046 | 57.948 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 948 | ALA | 0 | -0.054 | 0.112 | 61.893 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 949 | LYS | 0 | -0.004 | -0.094 | 56.972 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 949 | LYS | 1 | 0.800 | 1.012 | 51.509 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 950 | GLU | 0 | -0.039 | -0.151 | 55.314 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 950 | GLU | -1 | -0.847 | -0.753 | 51.973 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 951 | PRO | 0 | 0.107 | -0.085 | 56.669 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 952 | TYR | 0 | 0.090 | 0.040 | 58.773 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 952 | TYR | 0 | -0.092 | 0.071 | 53.751 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 953 | MET | 0 | 0.071 | -0.117 | 55.539 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 953 | MET | 0 | -0.087 | 0.100 | 52.652 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 954 | GLU | 0 | 0.058 | -0.120 | 56.816 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 954 | GLU | -1 | -0.918 | -0.814 | 58.900 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 955 | GLY | 0 | 0.009 | -0.110 | 59.538 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 956 | VAL | 0 | 0.092 | -0.005 | 55.825 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 956 | VAL | 0 | -0.053 | 0.127 | 53.821 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 957 | ASN | 0 | 0.068 | -0.087 | 56.794 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 957 | ASN | 0 | -0.066 | 0.088 | 57.102 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 958 | PRO | 0 | 0.048 | -0.101 | 58.232 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 959 | PHE | 0 | 0.107 | 0.049 | 56.382 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | A | 959 | PHE | 0 | -0.030 | 0.109 | 51.345 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | A | 960 | ILE | 0 | 0.129 | -0.076 | 54.107 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 960 | ILE | 0 | -0.121 | 0.091 | 52.961 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | A | 961 | LYS | 0 | 0.043 | -0.111 | 55.072 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | A | 961 | LYS | 1 | 0.769 | 0.992 | 58.724 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | A | 962 | SER | 0 | 0.000 | -0.105 | 57.668 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | A | 962 | SER | 0 | -0.053 | 0.064 | 58.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | A | 963 | ASN | 0 | 0.031 | -0.084 | 53.784 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | A | 963 | ASN | 0 | -0.061 | 0.082 | 52.764 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | A | 964 | LYS | 0 | 0.110 | -0.085 | 52.651 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | A | 964 | LYS | 1 | 0.756 | 0.991 | 53.702 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | A | 965 | HIS | 0 | 0.114 | -0.062 | 52.318 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | A | 965 | HIS | 0 | -0.042 | 0.098 | 54.749 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | A | 966 | ARG | 0 | 0.023 | -0.096 | 52.226 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | A | 966 | ARG | 1 | 0.805 | 0.981 | 51.930 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | A | 967 | MET | 0 | 0.172 | -0.069 | 48.657 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | A | 967 | MET | 0 | -0.187 | 0.105 | 45.560 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | A | 968 | ILE | 0 | 0.086 | -0.087 | 47.782 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | A | 968 | ILE | 0 | -0.123 | 0.069 | 50.363 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | A | 969 | MET | 0 | 0.119 | -0.099 | 48.216 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | A | 969 | MET | 0 | -0.090 | 0.100 | 50.400 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | A | 970 | PHE | 0 | 0.126 | -0.054 | 46.404 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | A | 970 | PHE | 0 | -0.093 | 0.076 | 42.039 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | A | 971 | LEU | 0 | 0.011 | -0.103 | 43.628 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | A | 971 | LEU | 0 | -0.119 | 0.068 | 42.925 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | A | 972 | ASP | 0 | 0.082 | -0.084 | 43.531 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | A | 972 | ASP | -1 | -0.957 | -0.829 | 47.015 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | A | 973 | GLU | 0 | 0.139 | -0.117 | 43.938 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | A | 973 | GLU | -1 | -0.977 | -0.823 | 45.814 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | A | 974 | LEU | 0 | 0.064 | -0.111 | 41.449 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | A | 974 | LEU | 0 | -0.115 | 0.112 | 39.313 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | A | 975 | GLY | 0 | -0.035 | -0.125 | 39.148 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | A | 976 | ASN | 0 | 0.073 | 0.051 | 40.110 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | A | 976 | ASN | 0 | -0.128 | 0.060 | 43.389 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | A | 977 | VAL | 0 | 0.073 | -0.139 | 38.018 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | A | 977 | VAL | 0 | -0.107 | 0.114 | 36.310 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | A | 978 | PRO | 0 | 0.005 | -0.109 | 37.783 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | A | 979 | GLU | 0 | 0.044 | -0.033 | 36.484 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | A | 979 | GLU | -1 | -0.939 | -0.831 | 36.338 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | A | 980 | LEU | 0 | 0.128 | -0.104 | 31.830 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | A | 980 | LEU | 0 | -0.107 | 0.117 | 28.393 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | A | 981 | PRO | 0 | -0.050 | -0.113 | 31.902 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | A | 982 | ASP | 0 | 0.034 | 0.030 | 28.475 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | A | 982 | ASP | -1 | -0.849 | -0.808 | 26.347 | 0.010 | 0.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | A | 983 | THR | 0 | 0.043 | -0.100 | 27.856 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | A | 983 | THR | 0 | -0.044 | 0.083 | 30.860 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | A | 984 | THR | 0 | -0.036 | -0.089 | 25.757 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | A | 984 | THR | 0 | -0.047 | 0.063 | 24.807 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | A | 985 | GLU | 0 | 0.132 | -0.062 | 24.780 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | A | 985 | GLU | -1 | -1.066 | -0.899 | 25.663 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | A | 986 | HIS | 0 | 0.167 | -0.049 | 21.666 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | A | 986 | HIS | 0 | -0.099 | 0.071 | 18.691 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | A | 987 | SER | 0 | 0.012 | -0.107 | 19.553 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | A | 987 | SER | 0 | -0.022 | 0.098 | 19.283 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | A | 988 | ARG | 0 | -0.010 | -0.122 | 15.786 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | A | 988 | ARG | 1 | 0.764 | 0.995 | 15.547 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | A | 989 | THR | 0 | 0.071 | -0.056 | 14.099 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | A | 989 | THR | 0 | -0.038 | 0.041 | 12.999 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | A | 990 | ASP | 0 | 0.171 | -0.034 | 9.334 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | A | 990 | ASP | -1 | -0.866 | -0.793 | 7.362 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | A | 991 | LEU | 0 | 0.034 | -0.112 | 8.975 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | A | 991 | LEU | 0 | -0.087 | 0.097 | 10.356 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | A | 992 | SER | 0 | 0.068 | -0.116 | 4.868 | 0.226 | 0.250 | -0.002 | -0.005 | -0.017 | 0.000 |
| 531 | A | 992 | SER | 0 | -0.017 | 0.095 | 3.973 | -0.273 | -0.221 | -0.001 | -0.031 | -0.021 | 0.000 |
| 532 | A | 993 | ARG | 0 | 0.097 | -0.089 | 5.376 | 1.531 | 1.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | A | 993 | ARG | 1 | 0.747 | 1.029 | 5.318 | -2.544 | -2.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | A | 994 | ASP | 0 | 0.080 | -0.097 | 6.539 | 0.213 | 0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | A | 994 | ASP | -1 | -0.862 | -0.779 | 10.645 | 0.611 | 0.611 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | A | 995 | LEU | 0 | 0.031 | -0.109 | 8.319 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | A | 995 | LEU | 0 | -0.077 | 0.099 | 7.277 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | A | 996 | ALA | 0 | 0.171 | -0.079 | 5.461 | -0.783 | -0.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | A | 996 | ALA | 0 | -0.092 | 0.109 | 4.573 | 0.262 | 0.339 | -0.001 | -0.027 | -0.049 | 0.000 |
| 540 | A | 997 | ALA | 0 | 0.142 | -0.072 | 6.680 | -0.364 | -0.364 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | A | 997 | ALA | 0 | -0.104 | 0.081 | 9.968 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | A | 998 | LEU | 0 | 0.051 | -0.121 | 9.944 | -0.170 | -0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | A | 998 | LEU | 0 | -0.088 | 0.100 | 11.897 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | A | 999 | HIS | 0 | 0.049 | -0.077 | 8.960 | -0.332 | -0.332 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | A | 999 | HIS | 0 | -0.062 | 0.075 | 8.055 | 0.400 | 0.400 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | A | 1000 | GLU | 0 | 0.082 | -0.107 | 9.746 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | A | 1000 | GLU | -1 | -0.900 | -0.796 | 8.361 | 1.825 | 1.825 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | A | 1001 | ILE | 0 | 0.085 | -0.085 | 10.995 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | A | 1001 | ILE | 0 | -0.094 | 0.080 | 14.175 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | A | 1002 | CYS | 0 | 0.094 | -0.116 | 13.499 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | A | 1002 | CYS | 0 | -0.172 | 0.072 | 13.177 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | A | 1003 | VAL | 0 | 0.081 | -0.089 | 12.826 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | A | 1003 | VAL | 0 | -0.070 | 0.117 | 10.951 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | A | 1004 | ALA | 0 | 0.076 | -0.109 | 14.094 | -0.085 | -0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | A | 1004 | ALA | 0 | -0.086 | 0.102 | 15.414 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | A | 1005 | HIS | 0 | -0.016 | -0.097 | 16.503 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | A | 1005 | HIS | 1 | 0.749 | 0.997 | 17.875 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | A | 1006 | SER | 0 | 0.177 | -0.045 | 17.887 | -0.027 | -0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | A | 1006 | SER | 0 | -0.042 | 0.085 | 16.916 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | A | 1007 | ASP | 0 | -0.021 | -0.128 | 18.711 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | A | 1007 | ASP | -1 | -0.859 | -0.801 | 20.749 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | A | 1008 | GLU | 0 | 0.069 | -0.124 | 22.418 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | A | 1008 | GLU | -1 | -0.851 | -0.818 | 22.780 | 0.162 | 0.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | A | 1009 | LEU | 0 | 0.083 | -0.082 | 20.153 | -0.022 | -0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | A | 1009 | LEU | 0 | -0.099 | 0.096 | 17.839 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | A | 1010 | ARG | 0 | 0.161 | -0.077 | 21.625 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | A | 1010 | ARG | 1 | 0.802 | 1.056 | 19.405 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | A | 1011 | THR | 0 | 0.011 | -0.110 | 22.731 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | A | 1011 | THR | 0 | -0.086 | 0.055 | 25.658 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | A | 1012 | LEU | 0 | 0.060 | -0.111 | 25.271 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | A | 1012 | LEU | 0 | -0.075 | 0.105 | 23.982 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | A | 1013 | SER | 0 | -0.071 | -0.114 | 23.593 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | A | 1013 | SER | 0 | -0.045 | 0.051 | 22.780 | -0.006 | -0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | A | 1014 | ASN | 0 | 0.057 | -0.085 | 24.907 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | A | 1014 | ASN | 0 | -0.113 | 0.070 | 27.074 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | A | 1015 | GLU | 0 | 0.105 | -0.087 | 28.293 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | A | 1015 | GLU | -1 | -0.829 | -0.730 | 29.861 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | A | 1016 | ARG | 0 | 0.035 | -0.110 | 29.252 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | A | 1016 | ARG | 1 | 0.751 | 0.983 | 32.792 | -0.018 | -0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | A | 1017 | GLY | 0 | 0.007 | -0.110 | 30.935 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | A | 1018 | ALA | 0 | 0.148 | 0.009 | 29.011 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | A | 1018 | ALA | 0 | -0.090 | 0.102 | 28.971 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | A | 1019 | GLN | 0 | 0.044 | -0.127 | 25.719 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | A | 1019 | GLN | 0 | -0.045 | 0.114 | 25.883 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | A | 1020 | GLN | 0 | 0.147 | -0.102 | 24.366 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | A | 1020 | GLN | 0 | -0.061 | 0.147 | 26.013 | -0.012 | -0.012 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | A | 1021 | HIS | 0 | 0.020 | -0.099 | 23.930 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | A | 1021 | HIS | 0 | -0.041 | 0.099 | 25.086 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | A | 1022 | VAL | 0 | 0.029 | -0.118 | 21.085 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | A | 1022 | VAL | 0 | -0.048 | 0.106 | 20.048 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | A | 1023 | LEU | 0 | 0.068 | -0.104 | 19.666 | -0.007 | -0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | A | 1023 | LEU | 0 | -0.054 | 0.123 | 20.645 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | A | 1024 | LYS | 0 | 0.160 | -0.069 | 19.731 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | A | 1024 | LYS | 1 | 0.771 | 1.008 | 22.031 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | A | 1025 | LYS | 0 | 0.080 | -0.056 | 18.177 | -0.009 | -0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | A | 1025 | LYS | 1 | 0.792 | 1.029 | 17.108 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | A | 1026 | LEU | 0 | 0.157 | -0.096 | 15.596 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | A | 1026 | LEU | 0 | -0.082 | 0.095 | 14.768 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | A | 1027 | LEU | 0 | 0.065 | -0.094 | 14.758 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | A | 1027 | LEU | 0 | -0.130 | 0.109 | 17.640 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | A | 1028 | ALA | 0 | 0.127 | -0.065 | 15.213 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | A | 1028 | ALA | 0 | -0.097 | 0.082 | 16.569 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | A | 1029 | ILE | 0 | 0.059 | -0.094 | 12.177 | -0.059 | -0.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | A | 1029 | ILE | 0 | -0.080 | 0.106 | 10.600 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | A | 1030 | THR | 0 | 0.064 | -0.075 | 10.665 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | A | 1030 | THR | 0 | -0.090 | 0.029 | 12.413 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | A | 1031 | GLU | 0 | 0.099 | -0.084 | 10.974 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | A | 1031 | GLU | -1 | -0.960 | -0.813 | 14.106 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | A | 1032 | LEU | 0 | 0.143 | -0.073 | 10.877 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | A | 1032 | LEU | 0 | -0.097 | 0.091 | 9.582 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | A | 1033 | LEU | 0 | 0.077 | -0.119 | 6.809 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | A | 1033 | LEU | 0 | -0.080 | 0.098 | 5.607 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | A | 1034 | GLN | 0 | 0.083 | -0.114 | 6.697 | -0.126 | -0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | A | 1034 | GLN | 0 | -0.109 | 0.066 | 10.350 | 0.128 | 0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | A | 1035 | GLN | 0 | 0.047 | -0.078 | 9.165 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | A | 1035 | GLN | 0 | -0.149 | 0.047 | 10.762 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | A | 1036 | LYS | 0 | 0.011 | -0.120 | 5.940 | 0.299 | 0.311 | -0.002 | 0.000 | -0.010 | 0.000 |
| 618 | A | 1036 | LYS | 1 | 0.713 | 0.950 | 5.179 | 1.992 | 2.018 | -0.001 | -0.005 | -0.020 | 0.000 |
| 619 | A | 1037 | GLN | 0 | 0.163 | -0.058 | 5.061 | -0.380 | -0.331 | -0.002 | -0.004 | -0.043 | 0.000 |
| 620 | A | 1037 | GLN | 0 | -0.131 | 0.067 | 3.151 | -2.032 | -0.786 | 0.066 | -0.650 | -0.661 | -0.003 |
| 621 | A | 1038 | ASN | 0 | 0.026 | -0.057 | 6.013 | 0.201 | 0.201 | 0.000 | 0.000 | 0.000 | 0.000 |
| 622 | A | 1038 | ASN | 0 | -0.138 | 0.042 | 9.465 | 0.069 | 0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 623 | A | 1039 | GLN | 0 | 0.140 | -0.107 | 8.786 | 0.118 | 0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 624 | A | 1039 | GLN | 0 | -0.123 | 0.091 | 9.210 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 625 | A | 1040 | TYR | 0 | 0.064 | -0.092 | 10.662 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 626 | A | 1040 | TYR | 0 | -0.089 | 0.091 | 14.858 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 627 | A | 1041 | THR | 0 | -0.140 | -0.180 | 10.759 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 628 | A | 1041 | THR | 0 | 0.087 | 0.073 | 8.882 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |