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: LV189
Calculation Name: 5GLG-A-Xray547
Preferred Name:
Target Type:
Ligand Name: flavin-adenine dinucleotide | succinic acid
Ligand 3-letter code: FAD | SIN
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 5GLG
Chain ID: A
UniProt ID: P21375
Base Structure: X-ray
Registration Date: 2025-10-05
Reference: Sci Data 11, 1164 (2024).
DOI: https://doi.org/10.1038/s41597-024-03999-2
Apendix: None
Modeling method
| Optimization | MOE:Amber10:EHT |
|---|---|
| Restraint | OptAll |
| Protonation | MOE:Protonate 3D |
| Complement | MOE:Homology Modeling |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE. |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 471 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8937056.787912 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8755977.640103 |
| FMO2-HF: Total energy | -181079.14781 |
| FMO2-MP2: Total energy | -181607.213065 |
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:31:ALA)
Summations of interaction energy for
fragment #1(A:31:ALA)
| 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. |
| 17.234 | 21.928 | 8.739 | -6.094 | -7.335 | -0.059 |
Interaction energy analysis for fragmet #1(A:31:ALA)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 33 | MET | 0 | 0.014 | 0.003 | 3.100 | -5.480 | -3.527 | 0.316 | -1.071 | -1.199 | -0.005 |
| 4 | A | 34 | LYS | 1 | 0.866 | 0.914 | 3.413 | 49.003 | 49.249 | 0.005 | -0.035 | -0.216 | 0.000 |
| 27 | A | 57 | TYR | 0 | -0.046 | -0.052 | 3.275 | -0.624 | -0.128 | 0.011 | -0.159 | -0.347 | -0.001 |
| 28 | A | 58 | ARG | 1 | 0.861 | 0.919 | 2.036 | -0.177 | 0.010 | 6.421 | -3.635 | -2.973 | -0.043 |
| 29 | A | 59 | ILE | 0 | -0.037 | -0.003 | 2.421 | -6.128 | -5.349 | 0.863 | -0.497 | -1.144 | -0.004 |
| 30 | A | 60 | PRO | 0 | -0.013 | 0.011 | 4.312 | 5.685 | 5.793 | 0.000 | -0.026 | -0.082 | 0.000 |
| 468 | A | 498 | ALA | 0 | -0.016 | -0.015 | 4.738 | -2.514 | -2.455 | -0.001 | -0.003 | -0.054 | 0.000 |
| 469 | A | 499 | LYS | 1 | 0.846 | 0.933 | 5.052 | 21.585 | 21.687 | -0.001 | -0.002 | -0.098 | 0.000 |
| 471 | A | 501 | TYR | -1 | -0.865 | -0.918 | 2.385 | -47.748 | -46.984 | 1.125 | -0.666 | -1.222 | -0.006 |
| 5 | A | 35 | GLN | 0 | 0.014 | 0.011 | 7.190 | 1.072 | 1.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 36 | PRO | 0 | 0.029 | 0.041 | 8.079 | -3.087 | -3.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 37 | VAL | 0 | 0.008 | 0.021 | 7.294 | 1.718 | 1.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 38 | VAL | 0 | -0.003 | 0.000 | 10.038 | 0.613 | 0.613 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 39 | VAL | 0 | -0.023 | -0.005 | 12.937 | 0.384 | 0.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 40 | ILE | 0 | 0.031 | 0.021 | 15.569 | 0.552 | 0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 41 | GLY | 0 | 0.039 | 0.019 | 19.367 | 0.446 | 0.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 42 | SER | 0 | -0.057 | -0.070 | 20.345 | -0.583 | -0.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 43 | GLY | 0 | 0.020 | 0.012 | 21.781 | 0.325 | 0.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 44 | LEU | 0 | 0.031 | -0.004 | 21.185 | -0.674 | -0.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 45 | ALA | 0 | 0.055 | 0.036 | 19.871 | -0.725 | -0.725 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 46 | GLY | 0 | 0.082 | 0.042 | 17.294 | -1.148 | -1.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 47 | LEU | 0 | -0.018 | -0.002 | 16.336 | -1.309 | -1.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 48 | THR | 0 | -0.018 | -0.004 | 16.089 | -0.985 | -0.985 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 49 | THR | 0 | -0.028 | -0.026 | 12.581 | -1.449 | -1.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 50 | SER | 0 | 0.009 | -0.012 | 11.974 | -2.353 | -2.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 51 | ASN | 0 | -0.008 | -0.026 | 11.179 | -2.619 | -2.619 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 52 | ARG | 1 | 0.791 | 0.879 | 10.468 | 22.595 | 22.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 53 | LEU | 0 | 0.015 | -0.001 | 7.191 | -2.887 | -2.887 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 54 | ILE | 0 | 0.017 | 0.018 | 6.222 | -7.108 | -7.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 55 | SER | 0 | -0.022 | -0.029 | 7.101 | -3.274 | -3.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 56 | LYS | 1 | 0.855 | 0.942 | 7.708 | 32.703 | 32.703 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 61 | VAL | 0 | -0.026 | -0.016 | 7.369 | 0.792 | 0.792 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 62 | VAL | 0 | 0.015 | 0.000 | 10.477 | 1.000 | 1.000 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 63 | LEU | 0 | -0.046 | -0.014 | 14.021 | 0.198 | 0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 64 | LEU | 0 | 0.033 | 0.018 | 16.681 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 65 | ASP | -1 | -0.800 | -0.888 | 19.794 | -12.583 | -12.583 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 66 | LYS | 1 | 0.879 | 0.947 | 23.233 | 10.515 | 10.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 67 | ALA | 0 | -0.042 | -0.015 | 26.718 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 68 | ALA | 0 | 0.068 | 0.034 | 27.135 | -0.333 | -0.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 69 | SER | 0 | -0.054 | -0.033 | 27.802 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 70 | ILE | 0 | 0.005 | -0.003 | 21.859 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 71 | GLY | 0 | 0.053 | 0.022 | 24.619 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 72 | GLY | 0 | -0.001 | 0.004 | 25.921 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 73 | ASN | 0 | 0.048 | -0.004 | 27.503 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 74 | SER | 0 | -0.006 | 0.006 | 25.968 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 75 | ILE | 0 | 0.013 | 0.017 | 28.044 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 76 | LYS | 1 | 0.871 | 0.936 | 29.299 | 9.669 | 9.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 77 | ALA | 0 | -0.022 | 0.001 | 30.425 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 78 | SER | 0 | 0.048 | 0.017 | 32.457 | -0.168 | -0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 79 | SER | 0 | -0.032 | -0.022 | 35.137 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 80 | GLY | 0 | 0.055 | 0.011 | 32.011 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 81 | ILE | 0 | -0.034 | -0.012 | 24.855 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 82 | ASN | 0 | -0.026 | -0.011 | 29.380 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 83 | GLY | 0 | 0.032 | -0.001 | 27.913 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 84 | ALA | 0 | 0.004 | 0.013 | 29.057 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 85 | HIS | 0 | -0.094 | -0.046 | 29.449 | -0.456 | -0.456 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 86 | THR | 0 | -0.001 | -0.039 | 28.109 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 87 | ASP | -1 | -0.851 | -0.922 | 27.927 | -11.026 | -11.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 88 | THR | 0 | -0.047 | -0.032 | 30.720 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 89 | GLN | 0 | -0.018 | -0.026 | 32.707 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 90 | GLN | 0 | 0.006 | 0.013 | 33.256 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 91 | ASN | 0 | -0.019 | -0.015 | 32.880 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 92 | LEU | 0 | -0.050 | -0.026 | 36.534 | 0.265 | 0.265 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 93 | LYS | 1 | 0.923 | 0.962 | 38.570 | 7.596 | 7.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 94 | VAL | 0 | -0.012 | 0.010 | 37.440 | 0.195 | 0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 95 | MET | 0 | -0.003 | -0.001 | 37.337 | -0.240 | -0.240 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 96 | ASP | -1 | -0.671 | -0.819 | 34.201 | -9.182 | -9.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 97 | THR | 0 | -0.066 | -0.038 | 33.400 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 98 | PRO | 0 | 0.021 | 0.026 | 29.437 | 0.113 | 0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 99 | GLU | -1 | -0.814 | -0.919 | 31.561 | -9.746 | -9.746 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 100 | LEU | 0 | -0.070 | -0.030 | 34.459 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 101 | PHE | 0 | 0.024 | 0.003 | 29.343 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 102 | LEU | 0 | -0.009 | 0.016 | 31.149 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 103 | LYS | 1 | 0.977 | 0.994 | 33.537 | 8.060 | 8.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 104 | ASP | -1 | -0.706 | -0.815 | 36.646 | -8.153 | -8.153 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 105 | THR | 0 | -0.053 | -0.050 | 31.626 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 106 | LEU | 0 | -0.009 | -0.014 | 34.063 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 107 | HIS | 0 | -0.021 | 0.000 | 36.528 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 108 | SER | 0 | -0.034 | -0.037 | 36.732 | 0.218 | 0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 109 | ALA | 0 | -0.005 | 0.005 | 34.954 | 0.079 | 0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 110 | LYS | 1 | 0.887 | 0.932 | 36.876 | 7.506 | 7.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 111 | GLY | 0 | 0.016 | 0.015 | 38.367 | 0.152 | 0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 112 | ARG | 1 | 0.720 | 0.839 | 36.297 | 8.232 | 8.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 113 | GLY | 0 | 0.034 | 0.002 | 32.190 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 114 | VAL | 0 | -0.022 | -0.013 | 27.871 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 115 | PRO | 0 | 0.060 | 0.016 | 29.538 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 116 | SER | 0 | 0.022 | 0.013 | 26.520 | -0.054 | -0.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 117 | LEU | 0 | 0.003 | 0.001 | 23.651 | -0.473 | -0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 118 | MET | 0 | 0.004 | 0.023 | 26.273 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 119 | ASP | -1 | -0.776 | -0.865 | 28.127 | -11.198 | -11.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 120 | LYS | 1 | 0.803 | 0.897 | 18.460 | 15.736 | 15.736 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 121 | LEU | 0 | -0.022 | -0.006 | 24.469 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 122 | THR | 0 | -0.009 | -0.026 | 25.756 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 123 | LYS | 1 | 0.848 | 0.919 | 24.847 | 11.575 | 11.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 124 | GLU | -1 | -0.877 | -0.926 | 20.019 | -15.806 | -15.806 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 125 | SER | 0 | -0.033 | -0.029 | 22.879 | -0.354 | -0.354 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 126 | LYS | 1 | 0.982 | 1.001 | 25.262 | 11.494 | 11.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 127 | SER | 0 | 0.004 | -0.008 | 19.170 | -0.490 | -0.490 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 128 | ALA | 0 | -0.038 | -0.023 | 20.452 | -0.771 | -0.771 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 129 | ILE | 0 | 0.033 | 0.018 | 21.963 | -0.388 | -0.388 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 130 | ARG | 1 | 1.045 | 1.022 | 20.293 | 14.069 | 14.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 131 | TRP | 0 | -0.018 | 0.006 | 14.520 | -0.232 | -0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 132 | LEU | 0 | -0.016 | -0.015 | 19.767 | -0.329 | -0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 133 | GLN | 0 | -0.009 | -0.024 | 21.894 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 134 | THR | 0 | -0.068 | -0.046 | 20.251 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 135 | GLU | -1 | -0.938 | -0.965 | 15.452 | -20.863 | -20.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 136 | PHE | 0 | -0.094 | -0.067 | 16.252 | -0.747 | -0.747 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 137 | ASP | -1 | -0.866 | -0.910 | 21.059 | -12.885 | -12.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 138 | LEU | 0 | -0.089 | -0.032 | 22.810 | 0.602 | 0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 139 | LYS | 1 | 0.889 | 0.928 | 26.044 | 9.638 | 9.638 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 140 | LEU | 0 | -0.037 | -0.020 | 26.067 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 141 | ASP | -1 | -0.694 | -0.799 | 30.157 | -9.442 | -9.442 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 142 | LEU | 0 | 0.003 | 0.009 | 33.289 | 0.346 | 0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 143 | LEU | 0 | 0.016 | 0.009 | 33.887 | -0.248 | -0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 144 | ALA | 0 | -0.009 | -0.006 | 36.620 | 0.267 | 0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 145 | GLN | 0 | 0.041 | 0.017 | 37.512 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 146 | LEU | 0 | -0.068 | -0.026 | 36.167 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 147 | GLY | 0 | 0.060 | 0.029 | 39.899 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 148 | GLY | 0 | -0.034 | -0.025 | 39.780 | -0.209 | -0.209 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 149 | HIS | 0 | -0.075 | -0.020 | 34.277 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 150 | SER | 0 | -0.018 | -0.043 | 39.510 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 151 | VAL | 0 | -0.018 | 0.001 | 37.433 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 152 | PRO | 0 | -0.016 | -0.014 | 38.349 | -0.198 | -0.198 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 153 | ARG | 1 | 0.788 | 0.845 | 32.809 | 8.885 | 8.885 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 154 | THR | 0 | -0.060 | -0.020 | 32.562 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 155 | HIS | 0 | -0.004 | 0.016 | 30.121 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 156 | ARG | 1 | 0.883 | 0.930 | 31.473 | 8.267 | 8.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 157 | SER | 0 | 0.003 | -0.028 | 29.729 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 158 | SER | 0 | -0.049 | -0.054 | 32.588 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 159 | GLY | 0 | 0.014 | 0.009 | 34.876 | -0.210 | -0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 160 | LYS | 1 | 0.947 | 0.963 | 35.995 | 8.099 | 8.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 161 | LEU | 0 | 0.006 | 0.017 | 30.716 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 162 | PRO | 0 | 0.046 | 0.032 | 33.234 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 163 | PRO | 0 | 0.026 | 0.013 | 30.368 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 164 | GLY | 0 | 0.022 | 0.011 | 28.575 | -0.441 | -0.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 165 | PHE | 0 | 0.005 | -0.005 | 27.701 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 166 | GLU | -1 | -0.869 | -0.902 | 27.691 | -11.284 | -11.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 167 | ILE | 0 | 0.030 | 0.011 | 23.241 | -0.452 | -0.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 168 | VAL | 0 | 0.006 | 0.005 | 23.156 | -0.677 | -0.677 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 169 | GLN | 0 | -0.001 | 0.018 | 23.177 | -0.430 | -0.430 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 170 | ALA | 0 | 0.022 | 0.010 | 22.667 | -0.365 | -0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 171 | LEU | 0 | -0.004 | 0.000 | 18.308 | -0.636 | -0.636 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 172 | SER | 0 | -0.038 | -0.043 | 18.384 | -0.793 | -0.793 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 173 | LYS | 1 | 0.902 | 0.956 | 20.249 | 12.090 | 12.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 174 | LYS | 1 | 0.985 | 1.022 | 14.497 | 19.569 | 19.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 175 | LEU | 0 | -0.027 | -0.017 | 14.092 | -0.990 | -0.990 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 176 | LYS | 1 | 0.941 | 0.970 | 16.160 | 13.074 | 13.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 177 | ASP | -1 | -0.870 | -0.924 | 17.662 | -15.609 | -15.609 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 178 | ILE | 0 | -0.029 | -0.015 | 11.400 | -0.428 | -0.428 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 179 | SER | 0 | -0.047 | -0.037 | 14.624 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 180 | SER | 0 | -0.078 | -0.049 | 16.067 | 0.444 | 0.444 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 181 | LYS | 1 | 0.948 | 0.985 | 13.912 | 21.096 | 21.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 182 | ASP | -1 | -0.797 | -0.910 | 10.588 | -28.175 | -28.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 183 | SER | 0 | 0.044 | 0.028 | 12.971 | -1.192 | -1.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 184 | ASN | 0 | -0.057 | -0.028 | 11.550 | 1.030 | 1.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 185 | LEU | 0 | -0.071 | -0.028 | 6.748 | -2.608 | -2.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 186 | VAL | 0 | 0.007 | -0.004 | 9.922 | -1.157 | -1.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 187 | GLN | 0 | 0.026 | 0.047 | 12.685 | 1.982 | 1.982 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 188 | ILE | 0 | -0.029 | -0.025 | 15.928 | -0.338 | -0.338 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 189 | MET | 0 | -0.023 | -0.003 | 18.645 | 0.182 | 0.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 190 | LEU | 0 | -0.014 | -0.009 | 21.130 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 191 | ASN | 0 | -0.006 | -0.001 | 24.420 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 192 | SER | 0 | -0.014 | -0.013 | 22.884 | 0.097 | 0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 193 | GLU | -1 | -0.917 | -0.968 | 24.026 | -10.734 | -10.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 194 | VAL | 0 | -0.047 | -0.027 | 20.781 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 195 | VAL | 0 | -0.022 | -0.020 | 24.030 | 0.321 | 0.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 196 | ASP | -1 | -0.810 | -0.913 | 24.468 | -11.199 | -11.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 197 | ILE | 0 | -0.094 | -0.052 | 19.096 | -0.778 | -0.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 198 | GLU | -1 | -0.837 | -0.906 | 20.826 | -11.701 | -11.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 199 | LEU | 0 | -0.005 | -0.008 | 19.943 | -0.997 | -0.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 200 | ASP | -1 | -0.776 | -0.864 | 18.828 | -14.473 | -14.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 201 | ASN | 0 | -0.012 | -0.022 | 21.747 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 202 | GLN | 0 | -0.026 | -0.001 | 20.604 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 203 | GLY | 0 | 0.000 | 0.023 | 21.437 | 0.317 | 0.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 204 | HIS | 0 | -0.083 | -0.066 | 15.716 | -0.714 | -0.714 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 205 | VAL | 0 | 0.007 | 0.014 | 15.066 | 0.653 | 0.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 206 | THR | 0 | -0.034 | -0.015 | 15.463 | -0.912 | -0.912 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 207 | GLY | 0 | 0.005 | -0.017 | 16.595 | -0.343 | -0.343 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 208 | VAL | 0 | -0.021 | 0.012 | 16.697 | 0.373 | 0.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 209 | VAL | 0 | 0.002 | 0.008 | 19.365 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 210 | TYR | 0 | 0.008 | -0.017 | 20.323 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 211 | MET | 0 | 0.009 | 0.016 | 24.171 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 212 | ASP | -1 | -0.800 | -0.928 | 25.844 | -11.193 | -11.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 213 | GLU | -1 | -0.895 | -0.956 | 27.032 | -10.626 | -10.626 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 214 | ASN | 0 | -0.082 | -0.031 | 29.422 | 0.575 | 0.575 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 215 | GLY | 0 | 0.008 | 0.014 | 30.822 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 216 | ASN | 0 | -0.073 | -0.035 | 28.997 | 0.345 | 0.345 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 217 | ARG | 1 | 0.913 | 0.946 | 26.048 | 10.914 | 10.914 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 218 | LYS | 1 | 0.894 | 0.959 | 23.037 | 11.695 | 11.695 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 219 | ILE | 0 | 0.022 | 0.001 | 19.725 | 0.020 | 0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 220 | MET | 0 | -0.030 | 0.007 | 15.257 | -0.522 | -0.522 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 221 | LYS | 1 | 0.904 | 0.951 | 16.026 | 15.125 | 15.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 222 | SER | 0 | -0.001 | -0.034 | 11.665 | -1.215 | -1.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 223 | HIS | 1 | 0.875 | 0.919 | 10.365 | 22.423 | 22.423 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 224 | HIS | 0 | 0.004 | 0.002 | 7.788 | 0.449 | 0.449 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 225 | VAL | 0 | 0.012 | 0.015 | 11.903 | -0.287 | -0.287 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 226 | VAL | 0 | -0.005 | -0.008 | 13.186 | 0.308 | 0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 227 | PHE | 0 | 0.036 | 0.018 | 16.037 | 0.323 | 0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 228 | CYS | 0 | -0.045 | -0.016 | 18.008 | -0.260 | -0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 229 | SER | 0 | 0.017 | 0.000 | 20.899 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 230 | GLY | 0 | -0.032 | -0.007 | 24.028 | 0.432 | 0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 231 | GLY | 0 | 0.058 | 0.033 | 26.898 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 232 | PHE | 0 | 0.014 | -0.017 | 30.144 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 233 | GLY | 0 | 0.058 | 0.029 | 33.097 | 0.266 | 0.266 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 234 | TYR | 0 | -0.030 | -0.013 | 35.076 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 235 | SER | 0 | -0.003 | 0.004 | 35.232 | 0.311 | 0.311 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 236 | LYS | 1 | 0.888 | 0.939 | 37.264 | 7.386 | 7.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 237 | GLU | -1 | -0.889 | -0.927 | 37.021 | -8.238 | -8.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 238 | MET | 0 | 0.003 | 0.018 | 32.423 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 239 | LEU | 0 | -0.015 | -0.005 | 38.022 | 0.041 | 0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 240 | LYS | 1 | 0.932 | 0.961 | 40.278 | 7.098 | 7.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 241 | GLU | -1 | -0.902 | -0.938 | 37.210 | -8.272 | -8.272 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 242 | TYR | 0 | -0.048 | -0.039 | 35.749 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 243 | SER | 0 | -0.006 | -0.007 | 39.968 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 244 | PRO | 0 | 0.059 | 0.029 | 42.253 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 245 | ASN | 0 | 0.002 | -0.006 | 45.289 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 246 | LEU | 0 | -0.012 | -0.007 | 41.012 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 247 | ILE | 0 | -0.037 | -0.007 | 43.396 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 248 | HIS | 0 | 0.025 | 0.005 | 44.950 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 249 | LEU | 0 | -0.012 | 0.015 | 44.289 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 250 | PRO | 0 | 0.028 | 0.023 | 44.026 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 251 | THR | 0 | 0.000 | -0.002 | 37.969 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 252 | THR | 0 | 0.039 | 0.025 | 37.594 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 253 | ASN | 0 | -0.094 | -0.049 | 33.938 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 254 | GLY | 0 | 0.018 | 0.006 | 33.387 | 0.229 | 0.229 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 255 | LYS | 1 | 1.013 | 0.997 | 33.870 | 8.766 | 8.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 256 | GLN | 0 | 0.041 | 0.024 | 28.905 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 257 | THR | 0 | -0.048 | -0.020 | 30.307 | -0.363 | -0.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 258 | THR | 0 | -0.002 | -0.054 | 31.316 | 0.259 | 0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 259 | GLY | 0 | 0.084 | 0.023 | 30.440 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 260 | ASP | -1 | -0.779 | -0.835 | 27.291 | -10.482 | -10.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 261 | GLY | 0 | 0.033 | 0.012 | 25.099 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 262 | GLN | 0 | 0.010 | 0.000 | 25.775 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 263 | LYS | 1 | 0.885 | 0.929 | 28.398 | 9.260 | 9.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 264 | ILE | 0 | -0.055 | -0.010 | 24.560 | 0.138 | 0.138 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 265 | LEU | 0 | 0.021 | -0.001 | 21.785 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 266 | SER | 0 | -0.019 | 0.004 | 25.929 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 267 | LYS | 1 | 0.943 | 0.974 | 29.463 | 9.829 | 9.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 268 | LEU | 0 | -0.017 | 0.005 | 23.412 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 269 | GLY | 0 | 0.025 | 0.026 | 26.656 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 270 | ALA | 0 | -0.024 | -0.017 | 25.044 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 271 | GLU | -1 | -0.824 | -0.909 | 26.733 | -9.237 | -9.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 272 | LEU | 0 | -0.020 | -0.007 | 28.081 | -0.358 | -0.358 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 273 | ILE | 0 | -0.027 | -0.018 | 28.832 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 274 | ASP | -1 | -0.763 | -0.893 | 31.965 | -9.241 | -9.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 275 | MET | 0 | -0.021 | 0.016 | 32.415 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 276 | ASP | -1 | -0.743 | -0.838 | 35.012 | -8.087 | -8.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 277 | GLN | 0 | -0.070 | -0.028 | 35.870 | 0.228 | 0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 278 | VAL | 0 | 0.000 | -0.006 | 35.804 | -0.323 | -0.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 279 | GLN | 0 | -0.040 | -0.029 | 36.590 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 280 | VAL | 0 | 0.026 | 0.010 | 38.391 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 281 | HIS | 0 | -0.037 | -0.023 | 38.324 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 282 | PRO | 0 | 0.019 | 0.016 | 41.378 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 283 | THR | 0 | 0.019 | 0.002 | 43.538 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 284 | GLY | 0 | 0.042 | 0.020 | 43.008 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 285 | PHE | 0 | -0.023 | -0.027 | 43.385 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 286 | ILE | 0 | -0.023 | -0.008 | 46.188 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 287 | ASP | -1 | -0.839 | -0.913 | 47.372 | -6.617 | -6.617 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 288 | PRO | 0 | -0.053 | -0.036 | 49.249 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 289 | ASN | 0 | -0.049 | -0.031 | 51.182 | 0.237 | 0.237 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 290 | ASP | -1 | -0.841 | -0.909 | 47.455 | -6.716 | -6.716 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 291 | ARG | 1 | 0.841 | 0.882 | 49.192 | 5.788 | 5.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 292 | GLU | -1 | -0.906 | -0.955 | 50.355 | -6.047 | -6.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 293 | ASN | 0 | -0.063 | -0.013 | 44.468 | -0.202 | -0.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 294 | ASN | 0 | 0.063 | 0.026 | 41.629 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 295 | TRP | 0 | -0.100 | -0.041 | 37.615 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 296 | LYS | 1 | 0.859 | 0.925 | 41.410 | 7.001 | 7.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 297 | PHE | 0 | 0.050 | 0.018 | 40.363 | -0.299 | -0.299 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 298 | LEU | 0 | -0.017 | -0.012 | 37.031 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 299 | ALA | 0 | 0.017 | 0.018 | 40.471 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 300 | ALA | 0 | -0.042 | -0.023 | 39.200 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 301 | GLU | -1 | -0.718 | -0.846 | 39.399 | -7.857 | -7.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 302 | ALA | 0 | 0.005 | -0.004 | 38.882 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 303 | LEU | 0 | -0.015 | -0.001 | 40.923 | 0.103 | 0.103 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 304 | ARG | 1 | 0.838 | 0.916 | 42.746 | 7.484 | 7.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 305 | GLY | 0 | 0.006 | -0.002 | 42.617 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 306 | LEU | 0 | -0.073 | -0.044 | 40.734 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 307 | GLY | 0 | 0.073 | 0.027 | 44.696 | 0.084 | 0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 308 | GLY | 0 | -0.026 | 0.009 | 47.690 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 309 | ILE | 0 | -0.025 | -0.001 | 49.377 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 310 | LEU | 0 | -0.031 | -0.026 | 48.577 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 311 | LEU | 0 | -0.001 | 0.002 | 52.713 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 312 | HIS | 0 | 0.063 | 0.021 | 55.655 | -0.070 | -0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 313 | PRO | 0 | -0.061 | -0.025 | 56.366 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 314 | THR | 0 | 0.034 | 0.023 | 58.470 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 315 | THR | 0 | 0.038 | -0.002 | 61.682 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 316 | GLY | 0 | 0.023 | 0.014 | 60.506 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 317 | ARG | 1 | 0.842 | 0.918 | 60.838 | 5.021 | 5.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 318 | ARG | 1 | 0.731 | 0.809 | 53.283 | 5.838 | 5.838 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 319 | PHE | 0 | -0.011 | -0.016 | 52.665 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 320 | THR | 0 | -0.016 | -0.043 | 51.269 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 321 | ASN | 0 | 0.063 | 0.043 | 49.082 | -0.071 | -0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 322 | GLU | -1 | -0.745 | -0.856 | 48.595 | -6.406 | -6.406 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 323 | LEU | 0 | -0.042 | -0.011 | 44.190 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 324 | SER | 0 | 0.038 | 0.025 | 44.908 | -0.158 | -0.158 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 325 | THR | 0 | -0.037 | -0.041 | 41.092 | -0.102 | -0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 326 | ARG | 1 | 0.804 | 0.879 | 36.479 | 8.615 | 8.615 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 327 | ASP | -1 | -0.729 | -0.824 | 42.378 | -7.396 | -7.396 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 328 | THR | 0 | -0.007 | -0.011 | 43.902 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 329 | VAL | 0 | 0.016 | 0.001 | 45.969 | 0.145 | 0.145 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 330 | THR | 0 | -0.008 | -0.015 | 44.495 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 331 | MET | 0 | 0.006 | 0.009 | 47.266 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 332 | GLU | -1 | -0.808 | -0.839 | 49.785 | -5.835 | -5.835 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 333 | ILE | 0 | 0.003 | -0.001 | 48.495 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 334 | GLN | 0 | 0.000 | 0.001 | 47.586 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 335 | SER | 0 | -0.081 | -0.044 | 52.592 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 336 | LYS | 1 | 0.831 | 0.896 | 55.375 | 5.924 | 5.924 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 337 | CYS | 0 | -0.061 | -0.018 | 54.521 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 338 | PRO | 0 | 0.004 | 0.012 | 56.858 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 339 | LYS | 1 | 0.928 | 0.966 | 56.484 | 5.451 | 5.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 340 | ASN | 0 | 0.009 | 0.004 | 55.975 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 341 | ASP | -1 | -0.794 | -0.881 | 56.050 | -5.629 | -5.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 342 | ASN | 0 | -0.049 | -0.026 | 51.991 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 343 | ARG | 1 | 0.797 | 0.867 | 51.892 | 5.508 | 5.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 344 | ALA | 0 | 0.043 | 0.013 | 51.592 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 345 | LEU | 0 | -0.002 | 0.008 | 52.532 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 346 | LEU | 0 | -0.026 | -0.011 | 46.365 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 347 | VAL | 0 | 0.015 | 0.006 | 50.945 | -0.005 | -0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 348 | MET | 0 | -0.047 | -0.028 | 48.117 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 349 | SER | 0 | 0.062 | 0.024 | 51.704 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 350 | ASP | -1 | -0.813 | -0.921 | 51.340 | -6.059 | -6.059 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 351 | LYS | 1 | 0.973 | 0.985 | 50.672 | 6.204 | 6.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 352 | VAL | 0 | -0.055 | -0.015 | 46.626 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 353 | TYR | 0 | -0.038 | -0.046 | 46.404 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 354 | GLU | -1 | -0.902 | -0.950 | 46.523 | -6.544 | -6.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 355 | ASN | 0 | -0.054 | -0.027 | 43.793 | -0.261 | -0.261 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 356 | TYR | 0 | -0.050 | -0.046 | 37.757 | -0.296 | -0.296 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 357 | THR | 0 | 0.028 | 0.017 | 42.758 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 358 | ASN | 0 | -0.044 | -0.041 | 39.783 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 359 | ASN | 0 | -0.017 | -0.005 | 38.997 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 360 | ILE | 0 | 0.044 | 0.032 | 41.054 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 361 | ASN | 0 | 0.055 | 0.041 | 44.080 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 362 | PHE | 0 | -0.018 | 0.006 | 39.497 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 363 | TYR | 0 | 0.060 | 0.019 | 40.117 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 364 | MET | 0 | -0.023 | 0.003 | 44.734 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 365 | SER | 0 | -0.085 | -0.050 | 44.250 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 366 | LYS | 1 | 0.867 | 0.931 | 42.456 | 7.441 | 7.441 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 367 | ASN | 0 | 0.002 | 0.003 | 46.494 | 0.133 | 0.133 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 368 | LEU | 0 | -0.017 | -0.001 | 44.159 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 369 | ILE | 0 | -0.045 | -0.027 | 46.406 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 370 | LYS | 1 | 0.933 | 0.975 | 49.768 | 5.853 | 5.853 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 371 | LYS | 1 | 0.955 | 0.977 | 53.038 | 6.010 | 6.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 372 | VAL | 0 | -0.020 | -0.006 | 54.933 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 373 | SER | 0 | 0.080 | 0.035 | 58.476 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 374 | ILE | 0 | 0.021 | 0.004 | 60.468 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 375 | ASN | 0 | -0.004 | -0.037 | 62.485 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 376 | ASP | -1 | -0.896 | -0.933 | 62.370 | -5.030 | -5.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 377 | LEU | 0 | -0.073 | -0.024 | 58.082 | -0.041 | -0.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 378 | ILE | 0 | -0.006 | -0.013 | 61.169 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 379 | ARG | 1 | 0.942 | 0.979 | 64.216 | 4.730 | 4.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 380 | GLN | 0 | -0.033 | -0.011 | 58.795 | -0.080 | -0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 381 | TYR | 0 | -0.056 | -0.053 | 54.819 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 382 | ASP | -1 | -0.936 | -0.943 | 60.868 | -4.983 | -4.983 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 383 | LEU | 0 | -0.054 | -0.019 | 60.128 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 384 | GLN | 0 | 0.005 | -0.017 | 64.242 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 385 | THR | 0 | -0.029 | 0.010 | 63.549 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 386 | THR | 0 | -0.006 | -0.019 | 66.860 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 387 | ALA | 0 | 0.056 | 0.015 | 66.022 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 388 | SER | 0 | 0.011 | 0.004 | 66.355 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 389 | GLU | -1 | -0.808 | -0.884 | 67.262 | -4.735 | -4.735 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 390 | LEU | 0 | 0.020 | 0.018 | 60.150 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 391 | VAL | 0 | -0.007 | -0.002 | 62.789 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 392 | THR | 0 | -0.011 | -0.012 | 63.853 | -0.030 | -0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 393 | GLU | -1 | -0.803 | -0.878 | 60.577 | -5.365 | -5.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 394 | LEU | 0 | -0.023 | -0.018 | 57.542 | -0.093 | -0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 395 | LYS | 1 | 0.885 | 0.973 | 59.371 | 4.892 | 4.892 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 396 | SER | 0 | -0.028 | -0.019 | 61.245 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 397 | TYR | 0 | -0.056 | -0.032 | 51.563 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 398 | SER | 0 | 0.007 | -0.031 | 56.616 | -0.143 | -0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 399 | ASP | -1 | -0.850 | -0.904 | 57.700 | -5.279 | -5.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 400 | VAL | 0 | -0.001 | 0.002 | 54.480 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 401 | ASN | 0 | -0.063 | -0.021 | 57.798 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 402 | THR | 0 | -0.063 | -0.020 | 61.056 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 403 | LYS | 1 | 0.860 | 0.905 | 56.040 | 5.633 | 5.633 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 404 | ASP | -1 | -0.737 | -0.856 | 54.555 | -5.841 | -5.841 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 405 | THR | 0 | 0.009 | 0.008 | 57.592 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 406 | PHE | 0 | -0.045 | -0.018 | 54.475 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 407 | ASP | -1 | -0.852 | -0.918 | 53.724 | -5.946 | -5.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 408 | ARG | 1 | 0.777 | 0.881 | 48.217 | 6.435 | 6.435 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 409 | PRO | 0 | -0.036 | -0.012 | 46.664 | 0.036 | 0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 410 | LEU | 0 | -0.008 | -0.006 | 44.166 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 411 | ILE | 0 | 0.010 | 0.019 | 48.122 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 412 | ILE | 0 | 0.012 | 0.001 | 45.014 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 413 | ASN | 0 | -0.072 | -0.041 | 46.717 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 414 | ALA | 0 | 0.062 | 0.056 | 50.704 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 415 | PHE | 0 | -0.028 | -0.026 | 53.828 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 416 | ASP | -1 | -0.807 | -0.894 | 56.946 | -5.385 | -5.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 417 | LYS | 1 | 0.877 | 0.910 | 59.459 | 5.318 | 5.318 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 418 | ASP | -1 | -0.983 | -0.981 | 62.442 | -5.041 | -5.041 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 419 | ILE | 0 | -0.043 | -0.009 | 59.191 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 420 | SER | 0 | 0.032 | -0.012 | 63.148 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 421 | THR | 0 | 0.026 | -0.016 | 64.202 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 422 | GLU | -1 | -0.842 | -0.914 | 65.014 | -4.891 | -4.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 423 | SER | 0 | -0.023 | 0.012 | 60.965 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 424 | THR | 0 | -0.027 | -0.014 | 57.339 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 425 | VAL | 0 | -0.003 | 0.003 | 55.648 | -0.053 | -0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 426 | TYR | 0 | -0.042 | -0.022 | 50.460 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 427 | VAL | 0 | 0.030 | 0.006 | 52.638 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 428 | GLY | 0 | 0.030 | 0.020 | 49.846 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 429 | GLU | -1 | -0.786 | -0.836 | 50.930 | -5.865 | -5.865 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 430 | VAL | 0 | -0.055 | -0.033 | 47.150 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 431 | THR | 0 | 0.019 | -0.004 | 47.191 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 432 | PRO | 0 | 0.008 | 0.008 | 45.536 | -0.184 | -0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 433 | VAL | 0 | -0.028 | 0.004 | 41.127 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 434 | VAL | 0 | 0.018 | 0.012 | 37.814 | -0.142 | -0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 435 | HIS | 0 | -0.059 | -0.041 | 35.353 | -0.222 | -0.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 436 | PHE | 0 | 0.030 | 0.003 | 28.804 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 437 | THR | 0 | 0.016 | 0.015 | 31.277 | 0.269 | 0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 438 | MET | 0 | -0.037 | -0.008 | 31.279 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 439 | GLY | 0 | 0.012 | 0.020 | 31.071 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 440 | GLY | 0 | -0.006 | -0.012 | 28.371 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 441 | VAL | 0 | -0.011 | -0.013 | 23.468 | 0.200 | 0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 442 | LYS | 1 | 0.955 | 0.993 | 25.401 | 10.352 | 10.352 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 443 | ILE | 0 | -0.001 | 0.008 | 21.234 | -0.386 | -0.386 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 444 | ASN | 0 | 0.040 | 0.022 | 18.532 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 445 | GLU | -1 | -0.843 | -0.942 | 19.563 | -14.932 | -14.932 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 446 | LYS | 1 | 0.859 | 0.928 | 15.328 | 16.330 | 16.330 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | A | 447 | SER | 0 | -0.021 | -0.035 | 15.670 | -1.027 | -1.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 448 | GLN | 0 | -0.008 | 0.005 | 14.955 | 0.385 | 0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | A | 449 | VAL | 0 | 0.017 | 0.001 | 17.963 | 0.745 | 0.745 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 450 | ILE | 0 | -0.049 | -0.018 | 21.104 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 451 | LYS | 1 | 0.956 | 0.980 | 23.854 | 11.242 | 11.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | A | 452 | LYS | 1 | 0.876 | 0.926 | 25.984 | 9.452 | 9.452 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | A | 453 | ASN | 0 | -0.049 | -0.037 | 29.722 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 454 | SER | 0 | 0.001 | 0.005 | 27.475 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 455 | GLU | -1 | -0.939 | -0.972 | 26.789 | -10.445 | -10.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 456 | SER | 0 | -0.017 | 0.002 | 23.581 | -0.481 | -0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 457 | VAL | 0 | 0.013 | -0.007 | 18.323 | 0.245 | 0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 458 | LEU | 0 | -0.052 | -0.019 | 21.433 | 0.241 | 0.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 459 | SER | 0 | 0.024 | -0.015 | 18.133 | -0.289 | -0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 460 | ASN | 0 | 0.002 | -0.005 | 14.688 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 461 | GLY | 0 | 0.027 | 0.026 | 13.126 | -1.194 | -1.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 462 | ILE | 0 | 0.000 | 0.003 | 14.117 | -0.574 | -0.574 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 463 | PHE | 0 | -0.023 | -0.010 | 12.407 | 0.172 | 0.172 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 464 | ALA | 0 | -0.008 | -0.003 | 16.905 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 465 | ALA | 0 | 0.025 | 0.006 | 18.604 | -0.131 | -0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 466 | GLY | 0 | 0.013 | 0.003 | 20.569 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 467 | GLU | -1 | -0.828 | -0.927 | 23.913 | -10.355 | -10.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 468 | VAL | 0 | -0.021 | 0.011 | 22.734 | 0.309 | 0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 469 | SER | 0 | -0.048 | -0.025 | 23.114 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 470 | GLY | 0 | 0.014 | 0.011 | 25.231 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 471 | GLY | 0 | 0.005 | -0.009 | 27.404 | -0.257 | -0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 472 | VAL | 0 | -0.022 | -0.006 | 25.193 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 473 | HIS | 0 | -0.046 | -0.062 | 28.133 | 0.372 | 0.372 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | A | 474 | GLY | 0 | 0.022 | 0.021 | 31.808 | 0.248 | 0.248 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | A | 475 | ALA | 0 | 0.016 | -0.003 | 34.539 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | A | 476 | ASN | 0 | -0.021 | -0.006 | 37.363 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | A | 477 | ARG | 1 | 0.833 | 0.966 | 30.913 | 9.634 | 9.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | A | 478 | LEU | 0 | 0.058 | 0.047 | 34.137 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | A | 479 | GLY | 0 | 0.043 | 0.010 | 33.917 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | A | 480 | GLY | 0 | 0.052 | 0.035 | 31.973 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | A | 481 | SER | 0 | 0.037 | 0.001 | 29.677 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | A | 482 | SER | 0 | 0.033 | 0.033 | 28.064 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | A | 483 | LEU | 0 | -0.017 | -0.013 | 26.145 | -0.474 | -0.474 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | A | 484 | LEU | 0 | -0.005 | 0.011 | 24.478 | -0.595 | -0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | A | 485 | GLU | -1 | -0.781 | -0.894 | 23.538 | -12.471 | -12.471 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | A | 486 | CYS | 0 | -0.085 | -0.036 | 21.855 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | A | 487 | VAL | 0 | 0.012 | 0.013 | 19.325 | -0.931 | -0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | A | 488 | VAL | 0 | 0.009 | 0.004 | 18.643 | -1.037 | -1.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | A | 489 | PHE | 0 | 0.035 | 0.018 | 18.335 | -0.949 | -0.949 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | A | 490 | GLY | 0 | 0.088 | 0.055 | 16.535 | -0.743 | -0.743 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | A | 491 | LYS | 1 | 0.830 | 0.916 | 14.224 | 16.010 | 16.010 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | A | 492 | THR | 0 | -0.012 | 0.008 | 13.198 | -1.691 | -1.691 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | A | 493 | ALA | 0 | 0.067 | 0.040 | 13.343 | -0.953 | -0.953 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | A | 494 | ALA | 0 | -0.006 | 0.002 | 10.058 | -1.487 | -1.487 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | A | 495 | ASP | -1 | -0.777 | -0.839 | 8.649 | -29.658 | -29.658 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | A | 496 | ASN | 0 | -0.068 | -0.049 | 9.697 | -0.565 | -0.565 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | A | 497 | ILE | 0 | 0.032 | 0.024 | 6.985 | -0.718 | -0.718 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | A | 500 | LEU | 0 | -0.025 | -0.008 | 7.364 | 1.362 | 1.362 | 0.000 | 0.000 | 0.000 | 0.000 |