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: M2MKZ
Calculation Name: 2X8S-A-Xray549
Preferred Name:
Target Type:
Ligand Name: alpha-l-arabinofuranose | phosphate ion | 2-amino-2-hydroxymethyl-propane-1,3-diol | (4s)-2-methyl-2,4-pentanediol | glycerol | calcium ion | chloride ion
Ligand 3-letter code: AHR | PO4 | TRS | MPD | GOL | CA | CL
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 2X8S
Chain ID: A
UniProt ID: P42293
Base Structure: X-ray
Registration Date: 2025-10-12
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 | OptH |
| Protonation | MOE:Protonate 3D |
| Complement | ac.sh, 23 2024 Oct |
| Water | No |
| Procedure | Manual calculation |
| Remarks |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 443 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -8528286.121884 |
|---|---|
| FMO2-HF: Nuclear repulsion | 8354724.249034 |
| FMO2-HF: Total energy | -173561.87285 |
| FMO2-MP2: Total energy | -174071.282834 |
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:28:LYS)
Summations of interaction energy for
fragment #1(A:28:LYS)
| 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. |
| -195.265 | -195.563 | 34.383 | -17.339 | -16.746 | -0.213 |
Interaction energy analysis for fragmet #1(A:28:LYS)
| 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 | 30 | ILE | 0 | -0.010 | 0.006 | 2.480 | -18.458 | -14.956 | 1.371 | -2.080 | -2.794 | -0.023 |
| 4 | A | 31 | PHE | 0 | 0.027 | 0.004 | 5.069 | 4.284 | 4.422 | -0.001 | -0.008 | -0.128 | 0.000 |
| 417 | A | 444 | TRP | 0 | 0.039 | 0.014 | 2.183 | -7.864 | -6.046 | 3.397 | -1.359 | -3.856 | -0.020 |
| 419 | A | 446 | SER | 0 | -0.023 | -0.034 | 4.665 | -5.878 | -5.804 | -0.001 | -0.005 | -0.069 | 0.000 |
| 422 | A | 449 | GLU | -1 | -0.858 | -0.902 | 1.785 | -194.164 | -200.140 | 29.618 | -13.883 | -9.759 | -0.170 |
| 423 | A | 450 | LYS | 1 | 0.964 | 0.981 | 4.350 | 52.461 | 52.607 | -0.001 | -0.004 | -0.140 | 0.000 |
| 5 | A | 32 | LYS | 1 | 0.870 | 0.937 | 7.691 | 52.123 | 52.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 33 | GLU | -1 | -0.713 | -0.803 | 10.082 | -49.880 | -49.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 34 | VAL | 0 | 0.009 | 0.003 | 13.025 | 1.188 | 1.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 35 | SER | 0 | -0.003 | -0.005 | 16.843 | -0.493 | -0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | A | 36 | VAL | 0 | -0.008 | 0.004 | 19.924 | 0.958 | 0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | A | 37 | HIS | 0 | 0.019 | 0.001 | 22.295 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | A | 38 | ASP | -1 | -0.809 | -0.881 | 24.757 | -20.998 | -20.998 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | A | 39 | PRO | 0 | -0.028 | 0.010 | 21.552 | 0.434 | 0.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | A | 40 | SER | 0 | 0.024 | -0.013 | 24.318 | -0.539 | -0.539 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | A | 41 | ILE | 0 | -0.060 | -0.039 | 20.994 | -0.521 | -0.521 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | A | 42 | ILE | 0 | 0.038 | 0.017 | 24.625 | 0.902 | 0.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | A | 43 | GLU | -1 | -0.927 | -0.957 | 22.806 | -26.121 | -26.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | A | 44 | THR | 0 | 0.038 | 0.015 | 24.863 | 1.347 | 1.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | A | 45 | ASN | 0 | -0.058 | -0.021 | 25.422 | -0.178 | -0.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | A | 46 | GLY | 0 | -0.014 | -0.004 | 21.642 | -0.106 | -0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | A | 47 | THR | 0 | -0.074 | -0.038 | 20.243 | -1.373 | -1.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | A | 48 | PHE | 0 | -0.034 | -0.018 | 18.008 | 1.143 | 1.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | A | 49 | TYR | 0 | -0.012 | -0.056 | 20.991 | -1.056 | -1.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | A | 50 | VAL | 0 | -0.034 | -0.013 | 20.553 | 0.161 | 0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | A | 51 | PHE | 0 | 0.030 | -0.001 | 23.351 | -0.136 | -0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | A | 52 | GLY | 0 | 0.084 | 0.045 | 26.428 | -0.277 | -0.277 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | A | 53 | SER | 0 | -0.043 | -0.056 | 27.506 | 1.002 | 1.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | A | 54 | HIS | 0 | -0.021 | -0.006 | 27.987 | -0.269 | -0.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | A | 55 | LEU | 0 | 0.008 | 0.018 | 30.392 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | A | 56 | ALA | 0 | 0.007 | 0.036 | 25.000 | -0.314 | -0.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | A | 57 | SER | 0 | 0.013 | -0.020 | 24.355 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | A | 58 | ALA | 0 | 0.010 | 0.001 | 19.123 | -0.643 | -0.643 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | A | 59 | LYS | 1 | 0.874 | 0.952 | 20.025 | 27.174 | 27.174 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | A | 60 | SER | 0 | -0.017 | -0.021 | 14.599 | -1.840 | -1.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | A | 61 | ASN | 0 | 0.073 | 0.039 | 16.035 | 2.553 | 2.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | A | 62 | ASP | -1 | -0.812 | -0.898 | 11.075 | -50.035 | -50.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | A | 63 | LEU | 0 | -0.014 | -0.001 | 13.090 | -1.970 | -1.970 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | A | 64 | MET | 0 | -0.103 | -0.016 | 7.183 | -0.899 | -0.899 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | A | 65 | GLN | 0 | -0.060 | -0.059 | 9.580 | -2.227 | -2.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | A | 66 | TRP | 0 | -0.008 | 0.006 | 11.902 | 3.451 | 3.451 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | A | 67 | GLN | 0 | -0.020 | -0.003 | 15.117 | -1.415 | -1.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | A | 68 | GLN | 0 | -0.001 | -0.031 | 17.761 | -0.223 | -0.223 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | A | 69 | LEU | 0 | -0.079 | -0.031 | 20.104 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | A | 70 | THR | 0 | -0.004 | -0.010 | 23.678 | 0.437 | 0.437 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | A | 71 | THR | 0 | -0.012 | -0.020 | 23.465 | -0.608 | -0.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | A | 72 | SER | 0 | 0.005 | 0.013 | 26.056 | 0.227 | 0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | A | 73 | VAL | 0 | 0.010 | 0.029 | 29.769 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | A | 74 | SER | 0 | 0.044 | -0.006 | 33.145 | 0.149 | 0.149 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | A | 75 | ASN | 0 | 0.020 | -0.005 | 35.128 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | A | 76 | ASP | -1 | -0.881 | -0.907 | 33.401 | -18.278 | -18.278 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | A | 77 | ASN | 0 | 0.000 | -0.005 | 30.101 | -0.624 | -0.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | A | 78 | PRO | 0 | 0.002 | -0.008 | 29.354 | 0.439 | 0.439 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | A | 79 | LEU | 0 | -0.035 | -0.003 | 28.419 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | A | 80 | ILE | 0 | 0.000 | -0.013 | 32.439 | 0.445 | 0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | A | 81 | PRO | 0 | 0.013 | 0.010 | 35.839 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | A | 82 | ASN | 0 | -0.042 | -0.031 | 37.604 | 0.307 | 0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | A | 83 | VAL | 0 | 0.052 | 0.028 | 36.333 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | A | 84 | TYR | 0 | -0.050 | -0.044 | 37.214 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | A | 85 | GLU | -1 | -0.879 | -0.913 | 41.609 | -12.910 | -12.910 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | A | 86 | GLU | -1 | -0.850 | -0.916 | 40.428 | -14.711 | -14.711 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | A | 87 | LEU | 0 | -0.030 | -0.027 | 37.882 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | A | 88 | LYS | 1 | 0.885 | 0.955 | 42.279 | 12.988 | 12.988 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | A | 89 | GLU | -1 | -0.872 | -0.947 | 44.966 | -13.417 | -13.417 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | A | 90 | THR | 0 | -0.070 | -0.045 | 40.593 | 0.102 | 0.102 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | A | 91 | PHE | 0 | 0.003 | 0.003 | 37.760 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | A | 92 | GLU | -1 | -0.898 | -0.954 | 42.918 | -12.840 | -12.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | A | 93 | TRP | 0 | -0.061 | -0.039 | 45.377 | 0.469 | 0.469 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | A | 94 | ALA | 0 | -0.016 | -0.015 | 41.788 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | A | 95 | GLN | 0 | -0.029 | -0.004 | 43.265 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | A | 96 | SER | 0 | 0.008 | 0.008 | 38.537 | -0.177 | -0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | A | 97 | ASP | -1 | -0.877 | -0.931 | 37.409 | -16.434 | -16.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | A | 98 | THR | 0 | 0.015 | -0.005 | 32.869 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | A | 99 | LEU | 0 | -0.026 | -0.008 | 33.679 | 0.419 | 0.419 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | A | 100 | TRP | 0 | 0.003 | -0.015 | 33.038 | -0.501 | -0.501 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | A | 101 | ALA | 0 | 0.024 | 0.006 | 30.350 | -0.076 | -0.076 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | A | 102 | ALA | 0 | 0.003 | 0.023 | 30.637 | 0.584 | 0.584 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | A | 103 | ASP | -1 | -0.756 | -0.854 | 30.143 | -20.723 | -20.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | A | 104 | VAL | 0 | -0.047 | -0.022 | 29.731 | 0.660 | 0.660 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | A | 105 | THR | 0 | -0.001 | -0.007 | 30.544 | -0.761 | -0.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | A | 106 | GLN | 0 | -0.054 | -0.027 | 31.962 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | A | 107 | LEU | 0 | -0.006 | -0.002 | 34.046 | 0.205 | 0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | A | 108 | ALA | 0 | 0.021 | -0.001 | 37.475 | -0.164 | -0.164 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | A | 109 | ASP | -1 | -0.852 | -0.912 | 39.635 | -15.715 | -15.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | A | 110 | GLY | 0 | -0.006 | -0.001 | 36.448 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | A | 111 | LYS | 1 | 0.816 | 0.924 | 35.642 | 15.152 | 15.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | A | 112 | TYR | 0 | 0.009 | -0.019 | 30.228 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | A | 113 | TYR | 0 | -0.059 | -0.067 | 34.626 | 0.577 | 0.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | A | 114 | MET | 0 | 0.007 | 0.011 | 31.387 | -0.294 | -0.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | A | 115 | TYR | 0 | -0.014 | -0.037 | 34.738 | 0.603 | 0.603 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | A | 116 | TYR | 0 | -0.007 | -0.014 | 35.449 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | A | 117 | ASN | 0 | -0.021 | -0.044 | 34.453 | 0.493 | 0.493 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | A | 118 | ALA | 0 | 0.055 | 0.036 | 36.639 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | A | 119 | CYS | 0 | -0.043 | 0.003 | 38.109 | 0.402 | 0.402 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | A | 120 | ARG | 1 | 0.845 | 0.890 | 39.194 | 13.427 | 13.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | A | 121 | GLY | 0 | -0.003 | -0.017 | 38.342 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | A | 122 | ASP | -1 | -0.811 | -0.848 | 39.064 | -14.289 | -14.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | A | 123 | SER | 0 | -0.037 | -0.035 | 41.718 | 0.348 | 0.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | A | 124 | PRO | 0 | 0.010 | 0.007 | 42.235 | -0.228 | -0.228 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | A | 125 | ARG | 1 | 0.814 | 0.923 | 43.299 | 13.241 | 13.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | A | 126 | SER | 0 | 0.033 | -0.014 | 41.245 | -0.259 | -0.259 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | A | 127 | ALA | 0 | -0.036 | -0.021 | 42.061 | 0.448 | 0.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | A | 128 | MET | 0 | 0.015 | 0.015 | 38.328 | -0.409 | -0.409 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | A | 129 | GLY | 0 | 0.046 | 0.011 | 40.348 | 0.541 | 0.541 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | A | 130 | VAL | 0 | -0.063 | -0.009 | 38.633 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | A | 131 | ALA | 0 | 0.039 | 0.022 | 37.708 | 0.424 | 0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | A | 132 | VAL | 0 | -0.039 | -0.019 | 37.941 | -0.346 | -0.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | A | 133 | ALA | 0 | 0.032 | 0.027 | 34.827 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | A | 134 | ASP | -1 | -0.863 | -0.923 | 36.236 | -16.202 | -16.202 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | A | 135 | ASN | 0 | -0.029 | -0.018 | 32.156 | -0.562 | -0.562 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | A | 136 | ILE | 0 | 0.053 | 0.042 | 27.336 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | A | 137 | GLU | -1 | -0.792 | -0.871 | 25.857 | -24.788 | -24.788 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | A | 138 | GLY | 0 | 0.006 | 0.030 | 29.734 | 0.177 | 0.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | A | 139 | PRO | 0 | -0.073 | -0.040 | 33.483 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | A | 140 | TYR | 0 | -0.067 | -0.078 | 31.076 | 0.515 | 0.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | A | 141 | LYS | 1 | 0.916 | 0.970 | 36.999 | 15.959 | 15.959 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | A | 142 | ASN | 0 | 0.025 | 0.013 | 40.769 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | A | 143 | LYS | 1 | 0.828 | 0.914 | 42.475 | 14.849 | 14.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | A | 144 | GLY | 0 | 0.032 | 0.019 | 44.130 | 0.415 | 0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | A | 145 | ILE | 0 | -0.030 | -0.015 | 44.198 | -0.275 | -0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | A | 146 | PHE | 0 | -0.049 | -0.036 | 40.750 | 0.350 | 0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | A | 147 | LEU | 0 | 0.012 | 0.005 | 42.729 | 0.212 | 0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | A | 148 | LYS | 1 | 0.909 | 0.969 | 44.906 | 12.807 | 12.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | A | 149 | SER | 0 | 0.034 | 0.007 | 44.173 | 0.052 | 0.052 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | A | 150 | GLY | 0 | 0.051 | 0.034 | 46.546 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | A | 151 | MET | 0 | -0.080 | -0.023 | 48.210 | -0.001 | -0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | A | 152 | GLU | -1 | -0.888 | -0.945 | 51.543 | -11.552 | -11.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | A | 153 | GLY | 0 | 0.017 | -0.001 | 54.679 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | A | 154 | THR | 0 | -0.083 | -0.038 | 54.849 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | A | 155 | SER | 0 | 0.015 | 0.008 | 51.045 | -0.227 | -0.227 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | A | 156 | SER | 0 | 0.027 | 0.003 | 48.796 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | A | 157 | ASP | -1 | -0.825 | -0.861 | 51.131 | -12.056 | -12.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | A | 158 | GLY | 0 | -0.007 | 0.008 | 52.996 | 0.192 | 0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | A | 159 | THR | 0 | -0.082 | -0.067 | 54.472 | 0.231 | 0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | A | 160 | PRO | 0 | 0.029 | -0.005 | 54.993 | -0.181 | -0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | A | 161 | TYR | 0 | -0.018 | -0.020 | 45.555 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | A | 162 | ASP | -1 | -0.795 | -0.880 | 51.052 | -12.204 | -12.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | A | 163 | ALA | 0 | 0.002 | 0.008 | 46.101 | -0.157 | -0.157 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | A | 164 | THR | 0 | -0.055 | -0.043 | 46.295 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | A | 165 | LYS | 1 | 0.907 | 0.940 | 47.647 | 11.778 | 11.778 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | A | 166 | HIS | 0 | -0.060 | -0.041 | 47.276 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | A | 167 | PRO | 0 | 0.015 | 0.028 | 42.160 | -0.095 | -0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | A | 168 | ASN | 0 | 0.074 | 0.047 | 39.135 | 0.557 | 0.557 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | A | 169 | VAL | 0 | -0.066 | -0.021 | 40.387 | -0.304 | -0.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | A | 170 | VAL | 0 | 0.014 | -0.008 | 36.148 | -0.088 | -0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | A | 171 | ALA | 0 | -0.006 | 0.001 | 32.903 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | A | 172 | PRO | 0 | -0.003 | -0.014 | 34.238 | 0.169 | 0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | A | 173 | HIS | 0 | 0.028 | 0.025 | 31.131 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | A | 174 | THR | 0 | -0.027 | -0.022 | 33.772 | 0.669 | 0.669 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | A | 175 | PHE | 0 | -0.026 | -0.004 | 33.662 | -0.464 | -0.464 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | A | 176 | PHE | 0 | 0.014 | 0.006 | 35.128 | 0.676 | 0.676 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | A | 177 | ASP | -1 | -0.787 | -0.890 | 35.718 | -16.038 | -16.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | A | 178 | LYS | 1 | 0.874 | 0.932 | 36.634 | 15.387 | 15.387 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | A | 179 | ASP | -1 | -0.905 | -0.957 | 37.543 | -15.096 | -15.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | A | 180 | GLY | 0 | -0.012 | 0.008 | 39.448 | 0.313 | 0.313 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | A | 181 | LYS | 1 | 0.780 | 0.882 | 40.455 | 14.148 | 14.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | A | 182 | LEU | 0 | -0.026 | -0.008 | 37.791 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | A | 183 | TRP | 0 | -0.035 | -0.048 | 38.909 | 0.698 | 0.698 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | A | 184 | MET | 0 | 0.007 | 0.007 | 37.419 | -0.405 | -0.405 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | A | 185 | VAL | 0 | -0.017 | 0.007 | 35.023 | 0.538 | 0.538 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | A | 186 | TYR | 0 | -0.009 | -0.037 | 36.723 | -0.188 | -0.188 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | A | 187 | GLY | 0 | 0.020 | 0.016 | 37.119 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | A | 188 | SER | 0 | -0.023 | -0.052 | 35.153 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | A | 189 | TYR | 0 | 0.027 | -0.008 | 33.989 | 0.668 | 0.668 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | A | 190 | SER | 0 | -0.005 | 0.003 | 39.317 | 0.255 | 0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | A | 191 | GLY | 0 | 0.016 | 0.008 | 43.122 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | A | 192 | GLY | 0 | -0.071 | -0.035 | 40.855 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | A | 193 | ILE | 0 | -0.025 | -0.001 | 36.611 | -0.063 | -0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | A | 194 | PHE | 0 | 0.001 | -0.015 | 40.121 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | A | 195 | ILE | 0 | -0.017 | -0.006 | 39.888 | -0.454 | -0.454 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | A | 196 | LEU | 0 | -0.012 | 0.007 | 41.907 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | A | 197 | GLU | -1 | -0.828 | -0.904 | 42.498 | -13.794 | -13.794 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | A | 198 | MET | 0 | -0.025 | 0.009 | 40.475 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | A | 199 | ASN | 0 | 0.024 | 0.003 | 43.656 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | A | 200 | PRO | 0 | 0.027 | 0.009 | 42.113 | -0.165 | -0.165 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | A | 201 | LYS | 1 | 0.923 | 0.961 | 42.767 | 12.850 | 12.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | A | 202 | THR | 0 | -0.033 | -0.020 | 44.781 | -0.002 | -0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | A | 203 | GLY | 0 | 0.124 | 0.076 | 41.433 | -0.079 | -0.079 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | A | 204 | PHE | 0 | -0.010 | 0.020 | 41.894 | -0.215 | -0.215 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | A | 205 | PRO | 0 | 0.070 | 0.015 | 44.186 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | A | 206 | LEU | 0 | -0.069 | -0.018 | 45.813 | 0.289 | 0.289 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | A | 207 | PRO | 0 | 0.012 | 0.002 | 48.796 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | A | 208 | GLY | 0 | 0.002 | -0.010 | 51.999 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | A | 209 | GLN | 0 | -0.006 | -0.006 | 46.627 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | A | 210 | GLY | 0 | 0.037 | 0.032 | 50.257 | -0.028 | -0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | A | 211 | TYR | 0 | -0.018 | -0.038 | 45.895 | -0.100 | -0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | A | 212 | GLY | 0 | 0.032 | 0.030 | 45.546 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | A | 213 | LYS | 1 | 0.880 | 0.958 | 45.487 | 13.923 | 13.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | A | 214 | LYS | 1 | 0.821 | 0.907 | 44.457 | 13.624 | 13.624 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | A | 215 | LEU | 0 | -0.053 | -0.030 | 39.459 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | A | 216 | LEU | 0 | 0.005 | 0.007 | 37.584 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | A | 217 | GLY | 0 | 0.074 | 0.037 | 41.738 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | A | 218 | GLY | 0 | 0.027 | 0.019 | 42.295 | 0.421 | 0.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | A | 219 | ASN | 0 | -0.085 | -0.042 | 44.003 | -0.087 | -0.087 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | A | 220 | HIS | 0 | 0.027 | 0.025 | 42.587 | -0.328 | -0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | A | 221 | SER | 0 | -0.026 | -0.026 | 39.806 | -0.205 | -0.205 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | A | 222 | ARG | 1 | 0.792 | 0.895 | 33.642 | 17.582 | 17.582 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | A | 223 | ILE | 0 | -0.006 | -0.008 | 34.614 | -0.424 | -0.424 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | A | 224 | GLU | -1 | -0.817 | -0.858 | 31.848 | -18.492 | -18.492 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | A | 225 | GLY | 0 | 0.012 | 0.026 | 30.736 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | A | 226 | PRO | 0 | -0.058 | -0.013 | 30.925 | -0.433 | -0.433 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | A | 227 | TYR | 0 | 0.085 | 0.031 | 27.968 | -0.175 | -0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | A | 228 | VAL | 0 | -0.046 | -0.020 | 31.417 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | A | 229 | LEU | 0 | 0.010 | 0.005 | 26.529 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | A | 230 | TYR | 0 | 0.005 | -0.002 | 30.783 | 0.461 | 0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | A | 231 | ASN | 0 | 0.023 | 0.013 | 27.544 | -0.225 | -0.225 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | A | 232 | PRO | 0 | 0.032 | 0.002 | 29.520 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | A | 233 | ASP | -1 | -0.880 | -0.916 | 28.458 | -20.686 | -20.686 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | A | 234 | THR | 0 | -0.052 | -0.052 | 30.326 | 0.510 | 0.510 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | A | 235 | GLN | 0 | -0.028 | -0.002 | 32.995 | 1.013 | 1.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | A | 236 | TYR | 0 | 0.006 | 0.002 | 33.906 | 0.871 | 0.871 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | A | 237 | TYR | 0 | 0.054 | 0.036 | 33.610 | -0.666 | -0.666 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | A | 238 | TYR | 0 | -0.075 | -0.060 | 30.910 | 0.362 | 0.362 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | A | 239 | LEU | 0 | 0.022 | 0.025 | 32.260 | -0.297 | -0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | A | 240 | TYR | 0 | -0.018 | -0.029 | 26.660 | -0.356 | -0.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | A | 241 | LEU | 0 | 0.040 | 0.017 | 30.336 | 0.579 | 0.579 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | A | 242 | SER | 0 | 0.002 | 0.013 | 28.447 | -1.105 | -1.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | A | 243 | TYR | 0 | 0.024 | -0.004 | 30.241 | 0.734 | 0.734 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | A | 244 | GLY | 0 | 0.046 | 0.019 | 30.669 | -0.629 | -0.629 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | A | 245 | GLY | 0 | -0.041 | -0.026 | 31.789 | 0.260 | 0.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | A | 246 | LEU | 0 | 0.015 | -0.004 | 28.030 | -0.558 | -0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | A | 247 | ASP | -1 | -0.781 | -0.874 | 26.693 | -20.650 | -20.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | A | 248 | ALA | 0 | -0.056 | -0.032 | 25.084 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | A | 249 | THR | 0 | -0.108 | -0.068 | 26.435 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | A | 250 | GLY | 0 | 0.030 | 0.034 | 29.651 | 0.502 | 0.502 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | A | 251 | GLY | 0 | 0.043 | 0.012 | 28.723 | 0.540 | 0.540 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | A | 252 | TYR | 0 | -0.105 | -0.046 | 25.965 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | A | 253 | ASN | 0 | -0.002 | -0.027 | 26.260 | -0.529 | -0.529 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | A | 254 | ILE | 0 | 0.033 | 0.041 | 22.806 | 0.685 | 0.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | A | 255 | ARG | 1 | 0.737 | 0.842 | 26.889 | 18.870 | 18.870 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | A | 256 | VAL | 0 | -0.047 | -0.014 | 29.475 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | A | 257 | ALA | 0 | 0.035 | 0.020 | 31.412 | 0.410 | 0.410 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | A | 258 | ARG | 1 | 0.823 | 0.907 | 34.236 | 17.282 | 17.282 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | A | 259 | SER | 0 | 0.012 | -0.012 | 36.065 | 0.601 | 0.601 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | A | 260 | LYS | 1 | 0.843 | 0.921 | 37.949 | 15.693 | 15.693 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | A | 261 | LYS | 1 | 0.930 | 0.975 | 40.314 | 13.803 | 13.803 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | A | 262 | PRO | 0 | 0.026 | 0.033 | 38.675 | -0.255 | -0.255 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | A | 263 | ASP | -1 | -0.835 | -0.925 | 39.693 | -14.479 | -14.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | A | 264 | GLY | 0 | -0.017 | 0.005 | 41.723 | 0.220 | 0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | A | 265 | PRO | 0 | -0.021 | -0.029 | 42.557 | 0.257 | 0.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | A | 266 | TYR | 0 | -0.016 | -0.014 | 36.361 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | A | 267 | TYR | 0 | -0.007 | 0.007 | 39.120 | 0.357 | 0.357 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | A | 268 | ASP | -1 | -0.709 | -0.847 | 35.945 | -17.029 | -17.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | A | 269 | ALA | 0 | -0.053 | -0.039 | 34.260 | 0.238 | 0.238 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | A | 270 | GLU | -1 | -0.881 | -0.915 | 36.416 | -16.030 | -16.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | A | 271 | GLY | 0 | -0.042 | -0.011 | 39.620 | 0.422 | 0.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | A | 272 | ASN | 0 | -0.058 | -0.036 | 39.383 | 0.766 | 0.766 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | A | 273 | PRO | 0 | -0.017 | -0.020 | 41.273 | -0.395 | -0.395 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | A | 274 | MET | 0 | 0.001 | -0.008 | 36.784 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | A | 275 | LEU | 0 | -0.043 | -0.023 | 41.447 | 0.017 | 0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | A | 276 | ASP | -1 | -0.899 | -0.944 | 44.515 | -13.443 | -13.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | A | 277 | VAL | 0 | -0.053 | -0.017 | 39.062 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | A | 278 | ARG | 1 | 0.917 | 0.961 | 42.500 | 13.325 | 13.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | A | 279 | GLY | 0 | 0.064 | 0.048 | 43.458 | 0.006 | 0.006 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | A | 280 | LYS | 1 | 0.939 | 0.966 | 44.390 | 13.618 | 13.618 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | A | 281 | GLY | 0 | 0.016 | 0.018 | 48.058 | -0.081 | -0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | A | 282 | GLY | 0 | 0.007 | 0.001 | 50.976 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 256 | A | 283 | THR | 0 | -0.103 | -0.058 | 46.439 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | A | 284 | PHE | 0 | 0.057 | 0.007 | 43.920 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | A | 285 | PHE | 0 | 0.000 | -0.004 | 39.582 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | A | 286 | ASP | -1 | -0.796 | -0.859 | 40.502 | -14.398 | -14.398 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | A | 287 | ASP | -1 | -0.748 | -0.873 | 36.502 | -17.004 | -17.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | A | 288 | ARG | 1 | 0.929 | 0.969 | 38.746 | 14.482 | 14.482 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | A | 289 | SER | 0 | -0.075 | -0.074 | 40.641 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | A | 290 | ILE | 0 | -0.013 | 0.006 | 36.930 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | A | 291 | GLU | -1 | -0.862 | -0.928 | 35.505 | -17.120 | -17.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | A | 292 | PRO | 0 | -0.022 | -0.006 | 36.175 | -0.403 | -0.403 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | A | 293 | TYR | 0 | 0.017 | 0.018 | 37.992 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | A | 294 | GLY | 0 | -0.012 | -0.010 | 34.686 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | A | 295 | VAL | 0 | -0.052 | -0.030 | 29.686 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | A | 296 | LYS | 1 | 0.824 | 0.921 | 27.411 | 20.672 | 20.672 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | A | 297 | LEU | 0 | -0.068 | -0.041 | 24.720 | -0.344 | -0.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | A | 298 | MET | 0 | -0.057 | -0.024 | 18.852 | -1.438 | -1.438 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | A | 299 | GLY | 0 | 0.059 | 0.027 | 23.539 | 0.996 | 0.996 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | A | 300 | SER | 0 | 0.030 | 0.016 | 22.395 | -1.418 | -1.418 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | A | 301 | TYR | 0 | -0.074 | -0.011 | 15.710 | 0.270 | 0.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | A | 302 | THR | 0 | 0.051 | 0.005 | 17.508 | -1.908 | -1.908 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | A | 303 | PHE | 0 | -0.019 | -0.016 | 14.855 | 1.465 | 1.465 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | A | 304 | GLU | -1 | -0.986 | -0.976 | 15.136 | -35.587 | -35.587 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | A | 305 | THR | 0 | -0.027 | -0.014 | 16.827 | 1.738 | 1.738 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | A | 306 | GLU | -1 | -0.905 | -0.957 | 18.493 | -24.893 | -24.893 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | A | 307 | ASN | 0 | -0.009 | 0.002 | 19.096 | -0.179 | -0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | A | 308 | GLU | -1 | -0.872 | -0.916 | 13.930 | -39.664 | -39.664 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | A | 309 | LYS | 1 | 0.984 | 0.994 | 8.139 | 55.519 | 55.519 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | A | 310 | GLY | 0 | 0.048 | 0.010 | 12.107 | -0.807 | -0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 284 | A | 311 | THR | 0 | 0.007 | -0.001 | 10.485 | -0.772 | -0.772 | 0.000 | 0.000 | 0.000 | 0.000 |
| 285 | A | 312 | GLY | 0 | 0.050 | 0.022 | 12.830 | 2.083 | 2.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 286 | A | 313 | TYR | 0 | -0.088 | -0.061 | 14.033 | -2.182 | -2.182 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | A | 314 | VAL | 0 | 0.036 | -0.001 | 18.497 | 1.074 | 1.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | A | 315 | SER | 0 | -0.005 | -0.020 | 21.948 | -0.334 | -0.334 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | A | 316 | PRO | 0 | -0.037 | -0.010 | 20.643 | -0.212 | -0.212 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | A | 317 | GLY | 0 | -0.020 | -0.040 | 22.583 | 0.958 | 0.958 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | A | 318 | HIS | 0 | 0.012 | -0.002 | 24.203 | -0.589 | -0.589 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | A | 319 | ASN | 0 | -0.062 | -0.039 | 24.043 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | A | 320 | SER | 0 | 0.045 | 0.032 | 24.333 | 0.737 | 0.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | A | 321 | ALA | 0 | -0.053 | -0.035 | 23.991 | -0.930 | -0.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | A | 322 | TYR | 0 | 0.038 | 0.021 | 21.423 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | A | 323 | TYR | 0 | -0.067 | -0.062 | 23.645 | -0.625 | -0.625 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | A | 324 | ASP | -1 | -0.777 | -0.868 | 20.668 | -27.314 | -27.314 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | A | 325 | GLU | -1 | -0.856 | -0.945 | 23.635 | -22.304 | -22.304 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | A | 326 | LYS | 1 | 0.880 | 0.953 | 21.678 | 26.837 | 26.837 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | A | 327 | THR | 0 | -0.139 | -0.106 | 18.969 | -0.742 | -0.742 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | A | 328 | GLY | 0 | 0.016 | 0.024 | 22.120 | -0.350 | -0.350 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | A | 329 | ARG | 1 | 0.863 | 0.953 | 17.541 | 31.547 | 31.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | A | 330 | SER | 0 | 0.052 | 0.021 | 21.509 | 1.025 | 1.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | A | 331 | TYR | 0 | -0.037 | -0.023 | 15.859 | -1.115 | -1.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | A | 332 | LEU | 0 | 0.014 | 0.015 | 20.036 | 1.479 | 1.479 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | A | 333 | ILE | 0 | -0.003 | -0.004 | 19.387 | -2.216 | -2.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | A | 334 | PHE | 0 | 0.002 | 0.002 | 17.726 | 1.231 | 1.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | A | 335 | HIS | 0 | 0.094 | 0.064 | 19.704 | -1.880 | -1.880 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | A | 336 | THR | 0 | -0.032 | -0.039 | 17.268 | 1.162 | 1.162 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | A | 337 | ARG | 1 | 0.850 | 0.944 | 19.377 | 22.760 | 22.760 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | A | 338 | PHE | 0 | 0.018 | -0.001 | 14.527 | -1.608 | -1.608 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | A | 339 | PRO | 0 | 0.030 | 0.011 | 17.024 | 1.356 | 1.356 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | A | 340 | GLY | 0 | -0.025 | -0.007 | 18.066 | -1.189 | -1.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | A | 341 | ARG | 1 | 0.771 | 0.868 | 14.008 | 35.631 | 35.631 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | A | 342 | GLY | 0 | 0.006 | 0.011 | 19.820 | 0.530 | 0.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | A | 343 | GLU | -1 | -0.728 | -0.869 | 22.964 | -22.556 | -22.556 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | A | 344 | GLU | -1 | -0.880 | -0.908 | 17.761 | -30.930 | -30.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | A | 345 | HIS | 0 | -0.021 | -0.019 | 19.582 | -0.445 | -0.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | A | 346 | GLU | -1 | -0.776 | -0.859 | 13.579 | -41.152 | -41.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | A | 347 | VAL | 0 | 0.021 | 0.020 | 17.073 | 0.769 | 0.769 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | A | 348 | ARG | 1 | 0.765 | 0.869 | 11.979 | 39.073 | 39.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | A | 349 | VAL | 0 | 0.073 | 0.043 | 14.775 | 1.952 | 1.952 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | A | 350 | HIS | 0 | -0.017 | 0.003 | 14.692 | -4.025 | -4.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | A | 351 | GLN | 0 | -0.057 | -0.041 | 14.787 | 2.940 | 2.940 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | A | 352 | LEU | 0 | -0.011 | -0.002 | 17.771 | 0.366 | 0.366 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | A | 353 | PHE | 0 | -0.008 | -0.021 | 16.622 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | A | 354 | MET | 0 | 0.029 | 0.030 | 22.772 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | A | 355 | ASN | 0 | -0.011 | -0.013 | 26.466 | 0.163 | 0.163 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | A | 356 | LYS | 1 | 0.850 | 0.900 | 28.296 | 18.443 | 18.443 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | A | 357 | ASP | -1 | -0.859 | -0.900 | 31.490 | -17.450 | -17.450 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | A | 358 | GLY | 0 | 0.031 | 0.033 | 31.623 | 0.488 | 0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | A | 359 | TRP | 0 | 0.006 | 0.021 | 30.268 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | A | 360 | PRO | 0 | 0.041 | 0.028 | 25.563 | -0.389 | -0.389 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | A | 361 | VAL | 0 | -0.058 | -0.022 | 22.788 | 0.326 | 0.326 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | A | 362 | ALA | 0 | 0.065 | 0.025 | 20.378 | -0.656 | -0.656 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | A | 363 | ALA | 0 | -0.002 | 0.008 | 15.571 | 0.315 | 0.315 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | A | 364 | PRO | 0 | 0.001 | 0.011 | 15.907 | -0.336 | -0.336 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | A | 365 | TYR | 0 | -0.033 | -0.029 | 10.623 | -1.300 | -1.300 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | A | 366 | ARG | 1 | 0.808 | 0.870 | 8.654 | 54.844 | 54.844 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | A | 367 | TYR | 0 | -0.040 | -0.017 | 11.140 | -2.515 | -2.515 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | A | 368 | ALA | 0 | -0.006 | -0.035 | 7.043 | -3.247 | -3.247 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | A | 369 | GLY | 0 | 0.050 | 0.031 | 7.511 | -6.037 | -6.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | A | 370 | GLU | -1 | -0.874 | -0.916 | 9.970 | -44.054 | -44.054 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | A | 371 | THR | 0 | 0.034 | 0.002 | 11.413 | 3.160 | 3.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | A | 372 | LEU | 0 | 0.032 | 0.031 | 14.928 | -0.393 | -0.393 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | A | 373 | LYS | 1 | 0.947 | 0.984 | 11.644 | 43.530 | 43.530 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | A | 374 | GLU | -1 | -0.835 | -0.904 | 17.806 | -23.709 | -23.709 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | A | 375 | VAL | 0 | 0.016 | 0.020 | 18.124 | -1.359 | -1.359 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | A | 376 | LYS | 1 | 0.887 | 0.924 | 20.304 | 26.448 | 26.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | A | 377 | GLN | 0 | 0.074 | 0.010 | 22.000 | -0.383 | -0.383 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | A | 378 | LYS | 1 | 0.970 | 0.988 | 20.918 | 27.222 | 27.222 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | A | 379 | ASP | -1 | -0.839 | -0.901 | 17.933 | -31.533 | -31.533 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | A | 380 | ILE | 0 | -0.011 | 0.018 | 19.535 | -0.997 | -0.997 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | A | 381 | THR | 0 | -0.028 | -0.003 | 21.862 | 0.166 | 0.166 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | A | 382 | GLY | 0 | 0.014 | 0.018 | 22.671 | -1.049 | -1.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | A | 383 | THR | 0 | 0.034 | 0.008 | 21.684 | 0.848 | 0.848 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | A | 384 | TYR | 0 | -0.083 | -0.060 | 19.106 | -1.967 | -1.967 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | A | 385 | LYS | 1 | 0.885 | 0.944 | 16.414 | 34.642 | 34.642 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | A | 386 | LEU | 0 | -0.042 | -0.032 | 20.020 | -0.877 | -0.877 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | A | 387 | ILE | 0 | 0.034 | 0.018 | 19.546 | 0.477 | 0.477 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | A | 388 | GLN | 0 | -0.005 | -0.025 | 22.643 | 0.700 | 0.700 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | A | 389 | HIS | 0 | 0.053 | 0.033 | 21.196 | 1.042 | 1.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | A | 390 | GLY | 0 | -0.008 | 0.007 | 26.337 | 0.503 | 0.503 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | A | 391 | LYS | 1 | 0.898 | 0.929 | 30.159 | 17.177 | 17.177 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | A | 392 | ASP | -1 | -0.802 | -0.858 | 30.663 | -19.663 | -19.663 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | A | 393 | ILE | 0 | -0.035 | -0.003 | 31.497 | -0.757 | -0.757 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | A | 394 | SER | 0 | -0.013 | -0.011 | 30.587 | 0.382 | 0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | A | 395 | ALA | 0 | 0.013 | 0.005 | 28.512 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | A | 396 | ASP | -1 | -0.917 | -0.937 | 27.297 | -20.260 | -20.260 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | A | 397 | ILE | 0 | -0.025 | -0.024 | 21.579 | -0.488 | -0.488 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | A | 398 | LYS | 1 | 0.813 | 0.896 | 23.974 | 21.333 | 21.333 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | A | 399 | GLN | 0 | 0.045 | 0.016 | 22.178 | -1.933 | -1.933 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | A | 400 | THR | 0 | -0.051 | -0.025 | 19.052 | 0.035 | 0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | A | 401 | ILE | 0 | 0.025 | 0.034 | 22.418 | 0.491 | 0.491 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | A | 402 | ASN | 0 | -0.054 | -0.041 | 22.456 | -2.031 | -2.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | A | 403 | ILE | 0 | -0.025 | -0.004 | 24.300 | 1.180 | 1.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | A | 404 | GLN | 0 | 0.019 | 0.002 | 24.546 | -1.375 | -1.375 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | A | 405 | LEU | 0 | 0.008 | 0.016 | 23.880 | 0.931 | 0.931 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | A | 406 | ASN | 0 | -0.008 | -0.016 | 26.550 | -1.055 | -1.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | A | 407 | LYS | 1 | 1.006 | 0.980 | 29.213 | 20.397 | 20.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | A | 408 | ASN | 0 | 0.017 | 0.025 | 30.055 | -0.291 | -0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | A | 409 | HIS | 1 | 0.808 | 0.902 | 29.127 | 20.547 | 20.547 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | A | 410 | THR | 0 | 0.037 | 0.015 | 32.094 | -0.031 | -0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | A | 411 | ILE | 0 | -0.017 | -0.010 | 28.175 | -0.723 | -0.723 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | A | 412 | SER | 0 | -0.011 | 0.007 | 29.969 | 0.884 | 0.884 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | A | 413 | GLY | 0 | 0.047 | 0.022 | 28.983 | -0.842 | -0.842 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | A | 414 | GLU | -1 | -0.795 | -0.890 | 26.768 | -21.569 | -21.569 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | A | 415 | MET | 0 | -0.007 | 0.007 | 29.380 | 0.121 | 0.121 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | A | 416 | THR | 0 | -0.020 | -0.009 | 30.934 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | A | 417 | GLY | 0 | 0.035 | 0.012 | 33.173 | 0.091 | 0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | A | 418 | THR | 0 | -0.043 | -0.022 | 32.605 | 0.063 | 0.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | A | 419 | TRP | 0 | 0.025 | 0.013 | 26.221 | -0.705 | -0.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | A | 420 | ARG | 1 | 0.868 | 0.930 | 29.502 | 18.385 | 18.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | A | 421 | LYS | 1 | 0.849 | 0.933 | 23.567 | 23.422 | 23.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | A | 422 | THR | 0 | -0.008 | -0.002 | 27.178 | 0.863 | 0.863 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | A | 423 | GLY | 0 | 0.042 | 0.019 | 27.155 | -0.606 | -0.606 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | A | 424 | LYS | 1 | 0.909 | 0.946 | 20.455 | 27.034 | 27.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | A | 425 | ASN | 0 | -0.009 | -0.035 | 20.357 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | A | 426 | THR | 0 | 0.084 | 0.068 | 22.908 | -0.429 | -0.429 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | A | 427 | ALA | 0 | 0.003 | 0.002 | 23.961 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | A | 428 | ASP | -1 | -0.843 | -0.909 | 25.946 | -18.363 | -18.363 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | A | 429 | ILE | 0 | 0.016 | 0.009 | 25.367 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | A | 430 | THR | 0 | -0.017 | -0.004 | 29.937 | 0.475 | 0.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | A | 431 | LEU | 0 | 0.030 | 0.001 | 27.558 | -0.267 | -0.267 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | A | 432 | ALA | 0 | 0.035 | 0.015 | 32.270 | 0.232 | 0.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | A | 433 | GLY | 0 | -0.001 | 0.004 | 35.269 | 0.355 | 0.355 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | A | 434 | LYS | 1 | 0.881 | 0.936 | 33.970 | 18.082 | 18.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | A | 435 | LYS | 1 | 0.856 | 0.911 | 33.678 | 17.555 | 17.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | A | 436 | TYR | 0 | 0.022 | 0.003 | 29.014 | 0.219 | 0.219 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | A | 437 | ASN | 0 | -0.042 | -0.039 | 28.975 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | A | 438 | GLY | 0 | 0.085 | 0.035 | 25.374 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | A | 439 | VAL | 0 | -0.041 | 0.010 | 20.328 | 0.498 | 0.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | A | 440 | PHE | 0 | 0.000 | -0.010 | 20.085 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | A | 441 | LEU | 0 | -0.004 | -0.005 | 14.642 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | A | 442 | ARG | 1 | 0.849 | 0.919 | 11.181 | 37.902 | 37.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | A | 443 | GLN | 0 | 0.029 | 0.013 | 10.729 | 0.994 | 0.994 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | A | 445 | ASP | -1 | -0.735 | -0.844 | 7.512 | -52.499 | -52.499 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | A | 447 | VAL | 0 | -0.009 | 0.006 | 5.460 | -5.702 | -5.702 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | A | 448 | ARG | 1 | 0.770 | 0.852 | 7.272 | 43.685 | 43.685 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | A | 451 | ASN | 0 | -0.029 | -0.014 | 6.487 | -0.595 | -0.595 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | A | 452 | VAL | 0 | 0.024 | 0.024 | 8.562 | 2.578 | 2.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | A | 453 | MET | 0 | -0.068 | -0.023 | 11.860 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | A | 454 | THR | 0 | 0.003 | -0.013 | 14.347 | 0.614 | 0.614 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | A | 455 | PHE | 0 | 0.003 | -0.011 | 17.168 | 0.786 | 0.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | A | 456 | SER | 0 | -0.014 | -0.010 | 20.066 | 0.112 | 0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | A | 457 | VAL | 0 | -0.044 | -0.028 | 21.910 | 0.459 | 0.459 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | A | 458 | LEU | 0 | 0.075 | 0.040 | 25.723 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | A | 459 | ASN | 0 | -0.037 | -0.021 | 28.803 | 0.275 | 0.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | A | 460 | THR | 0 | 0.044 | 0.009 | 32.509 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | A | 461 | SER | 0 | 0.009 | -0.007 | 35.539 | 0.146 | 0.146 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | A | 462 | GLY | 0 | 0.005 | -0.003 | 32.333 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | A | 463 | GLU | -1 | -0.804 | -0.859 | 30.295 | -18.850 | -18.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | A | 464 | ALA | 0 | 0.026 | 0.011 | 24.969 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | A | 465 | VAL | 0 | -0.031 | -0.025 | 25.011 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | A | 466 | TRP | 0 | 0.018 | 0.004 | 18.217 | -0.732 | -0.732 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | A | 467 | GLY | 0 | 0.020 | 0.022 | 20.645 | 0.648 | 0.648 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | A | 468 | SER | 0 | 0.017 | 0.004 | 15.130 | -2.331 | -2.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | A | 469 | LYS | 1 | 0.729 | 0.855 | 16.247 | 30.906 | 30.906 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | A | 470 | LEU | -1 | -0.903 | -0.947 | 15.664 | -36.077 | -36.077 | 0.000 | 0.000 | 0.000 | 0.000 |