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: 5QJJZ
Calculation Name: 3UA3-B-Xray549
Preferred Name:
Target Type:
Ligand Name: s-adenosyl-l-homocysteine
Ligand 3-letter code: SAH
Ligand of Interest (LOI):
Structure Source: PDB
PDB ID: 3UA3
Chain ID: B
UniProt ID: P46580
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 | 662 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -15460557.830878 |
|---|---|
| FMO2-HF: Nuclear repulsion | 15197593.002734 |
| FMO2-HF: Total energy | -262964.828144 |
| FMO2-MP2: Total energy | -263735.923628 |
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(B:43:ALA)
Summations of interaction energy for
fragment #1(B:43: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. |
| -181.365 | -177.113 | 6.787 | -4.981 | -6.056 | -0.058 |
Interaction energy analysis for fragmet #1(B:43: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 | B | 45 | ASN | 0 | 0.056 | 0.009 | 3.877 | -4.037 | -3.198 | -0.006 | -0.404 | -0.429 | 0.001 |
| 5 | B | 47 | ARG | 1 | 0.793 | 0.893 | 2.915 | 49.512 | 50.545 | 0.254 | -0.289 | -0.998 | -0.001 |
| 6 | B | 48 | ILE | 0 | 0.090 | 0.049 | 1.834 | -3.644 | -4.202 | 6.315 | -2.777 | -2.979 | -0.043 |
| 256 | B | 298 | ASP | -1 | -0.811 | -0.897 | 3.920 | -52.093 | -51.752 | 0.003 | -0.105 | -0.239 | -0.001 |
| 284 | B | 326 | ARG | 1 | 0.763 | 0.874 | 4.311 | 32.627 | 32.765 | -0.001 | -0.021 | -0.116 | 0.000 |
| 285 | B | 327 | HIS | 0 | -0.120 | -0.058 | 2.854 | -29.061 | -27.017 | 0.222 | -1.255 | -1.010 | -0.013 |
| 286 | B | 328 | ALA | -1 | -0.889 | -0.931 | 3.877 | -57.805 | -57.390 | 0.000 | -0.130 | -0.285 | -0.001 |
| 4 | B | 46 | SER | 0 | -0.016 | -0.009 | 6.558 | 2.455 | 2.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | B | 49 | HIS | 0 | -0.044 | -0.019 | 5.477 | 4.577 | 4.577 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | B | 50 | ILE | 0 | 0.008 | 0.011 | 7.885 | 0.593 | 0.593 | 0.000 | 0.000 | 0.000 | 0.000 |
| 9 | B | 51 | GLY | 0 | 0.033 | 0.010 | 11.025 | 0.857 | 0.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 10 | B | 52 | TRP | 0 | -0.022 | -0.022 | 14.848 | -0.651 | -0.651 | 0.000 | 0.000 | 0.000 | 0.000 |
| 11 | B | 53 | MET | 0 | -0.004 | 0.001 | 17.908 | 0.754 | 0.754 | 0.000 | 0.000 | 0.000 | 0.000 |
| 12 | B | 54 | ALA | 0 | -0.019 | 0.006 | 20.837 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 13 | B | 55 | THR | 0 | -0.045 | -0.029 | 23.758 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 14 | B | 56 | THR | 0 | 0.002 | -0.020 | 26.345 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 15 | B | 57 | LEU | 0 | -0.028 | 0.003 | 25.079 | 0.329 | 0.329 | 0.000 | 0.000 | 0.000 | 0.000 |
| 16 | B | 58 | ASP | -1 | -0.829 | -0.920 | 24.793 | -12.859 | -12.859 | 0.000 | 0.000 | 0.000 | 0.000 |
| 17 | B | 59 | VAL | 0 | 0.000 | 0.004 | 27.636 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 18 | B | 60 | ALA | 0 | -0.013 | 0.001 | 30.674 | 0.274 | 0.274 | 0.000 | 0.000 | 0.000 | 0.000 |
| 19 | B | 61 | GLU | -1 | -0.866 | -0.944 | 32.360 | -8.294 | -8.294 | 0.000 | 0.000 | 0.000 | 0.000 |
| 20 | B | 62 | ASN | 0 | -0.083 | -0.061 | 35.057 | -0.067 | -0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 21 | B | 63 | LEU | 0 | 0.017 | 0.035 | 28.529 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 22 | B | 64 | ASP | -1 | -0.714 | -0.823 | 31.823 | -10.120 | -10.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 23 | B | 65 | ARG | 1 | 0.792 | 0.875 | 33.197 | 8.292 | 8.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 24 | B | 66 | HIS | 0 | -0.079 | -0.049 | 32.216 | 0.297 | 0.297 | 0.000 | 0.000 | 0.000 | 0.000 |
| 25 | B | 67 | VAL | 0 | 0.107 | 0.050 | 26.834 | -0.310 | -0.310 | 0.000 | 0.000 | 0.000 | 0.000 |
| 26 | B | 68 | ALA | 0 | 0.046 | 0.036 | 26.849 | -0.513 | -0.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 27 | B | 69 | THR | 0 | 0.000 | 0.003 | 26.453 | -0.440 | -0.440 | 0.000 | 0.000 | 0.000 | 0.000 |
| 28 | B | 70 | PHE | 0 | 0.006 | 0.018 | 23.782 | -0.353 | -0.353 | 0.000 | 0.000 | 0.000 | 0.000 |
| 29 | B | 71 | CYS | 0 | 0.022 | -0.005 | 22.472 | -0.555 | -0.555 | 0.000 | 0.000 | 0.000 | 0.000 |
| 30 | B | 72 | THR | 0 | -0.050 | -0.022 | 21.558 | -0.649 | -0.649 | 0.000 | 0.000 | 0.000 | 0.000 |
| 31 | B | 73 | ARG | 1 | 0.932 | 0.950 | 21.795 | 10.943 | 10.943 | 0.000 | 0.000 | 0.000 | 0.000 |
| 32 | B | 74 | LEU | 0 | -0.050 | -0.015 | 19.080 | -0.605 | -0.605 | 0.000 | 0.000 | 0.000 | 0.000 |
| 33 | B | 75 | GLY | 0 | 0.056 | 0.039 | 17.273 | -1.008 | -1.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 34 | B | 76 | GLU | -1 | -0.992 | -1.011 | 17.243 | -14.596 | -14.596 | 0.000 | 0.000 | 0.000 | 0.000 |
| 35 | B | 77 | PHE | 0 | -0.057 | -0.028 | 17.523 | -0.382 | -0.382 | 0.000 | 0.000 | 0.000 | 0.000 |
| 36 | B | 78 | LYS | 1 | 0.931 | 0.970 | 12.499 | 18.840 | 18.840 | 0.000 | 0.000 | 0.000 | 0.000 |
| 37 | B | 79 | TYR | 0 | 0.012 | 0.020 | 12.149 | -2.531 | -2.531 | 0.000 | 0.000 | 0.000 | 0.000 |
| 38 | B | 80 | ASN | 0 | -0.016 | -0.014 | 10.624 | 1.634 | 1.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 39 | B | 81 | PHE | 0 | 0.008 | 0.020 | 12.864 | 1.317 | 1.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 40 | B | 82 | VAL | 0 | -0.005 | -0.010 | 16.950 | -0.394 | -0.394 | 0.000 | 0.000 | 0.000 | 0.000 |
| 41 | B | 83 | VAL | 0 | -0.017 | 0.005 | 18.812 | 0.365 | 0.365 | 0.000 | 0.000 | 0.000 | 0.000 |
| 42 | B | 84 | TYR | 0 | -0.001 | -0.033 | 21.386 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 43 | B | 85 | PRO | 0 | 0.017 | 0.023 | 25.010 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 44 | B | 86 | ILE | 0 | 0.030 | 0.009 | 28.096 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 45 | B | 87 | GLY | 0 | -0.003 | -0.007 | 30.303 | 0.286 | 0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 46 | B | 88 | GLY | 0 | 0.016 | 0.006 | 31.841 | 0.328 | 0.328 | 0.000 | 0.000 | 0.000 | 0.000 |
| 47 | B | 89 | VAL | 0 | 0.022 | -0.021 | 29.603 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 48 | B | 90 | VAL | 0 | -0.043 | -0.024 | 32.040 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 49 | B | 91 | ARG | 1 | 0.756 | 0.867 | 35.223 | 8.815 | 8.815 | 0.000 | 0.000 | 0.000 | 0.000 |
| 50 | B | 92 | ALA | 0 | -0.004 | 0.002 | 30.817 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 51 | B | 93 | PHE | 0 | 0.001 | -0.021 | 28.077 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 52 | B | 94 | TRP | 0 | 0.037 | 0.033 | 34.111 | 0.094 | 0.094 | 0.000 | 0.000 | 0.000 | 0.000 |
| 53 | B | 95 | THR | 0 | 0.000 | -0.005 | 37.052 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 54 | B | 96 | PRO | 0 | -0.011 | 0.014 | 39.261 | 0.199 | 0.199 | 0.000 | 0.000 | 0.000 | 0.000 |
| 55 | B | 97 | ASN | 0 | -0.089 | -0.064 | 42.377 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 56 | B | 98 | GLY | 0 | 0.026 | 0.030 | 45.015 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 57 | B | 99 | SER | 0 | -0.023 | -0.027 | 47.922 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 58 | B | 100 | ALA | 0 | -0.013 | -0.006 | 48.699 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 59 | B | 101 | GLU | -1 | -0.822 | -0.889 | 49.802 | -6.397 | -6.397 | 0.000 | 0.000 | 0.000 | 0.000 |
| 60 | B | 102 | ASN | 0 | -0.073 | -0.046 | 45.100 | -0.171 | -0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 61 | B | 103 | HIS | 0 | -0.005 | -0.016 | 45.146 | -0.113 | -0.113 | 0.000 | 0.000 | 0.000 | 0.000 |
| 62 | B | 104 | PRO | 0 | -0.006 | 0.024 | 39.954 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 63 | B | 105 | PRO | 0 | -0.024 | -0.011 | 38.956 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 64 | B | 106 | VAL | 0 | -0.016 | -0.011 | 39.793 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 65 | B | 107 | ILE | 0 | -0.004 | 0.008 | 35.190 | -0.130 | -0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 66 | B | 108 | ASP | -1 | -0.856 | -0.911 | 36.580 | -7.966 | -7.966 | 0.000 | 0.000 | 0.000 | 0.000 |
| 67 | B | 109 | LEU | 0 | 0.014 | 0.034 | 29.470 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 68 | B | 110 | PRO | 0 | -0.042 | -0.017 | 33.749 | -0.065 | -0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 69 | B | 111 | ASP | -1 | -0.637 | -0.753 | 32.538 | -9.063 | -9.063 | 0.000 | 0.000 | 0.000 | 0.000 |
| 70 | B | 112 | VAL | 0 | -0.005 | -0.016 | 32.645 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 71 | B | 113 | GLN | 0 | -0.126 | -0.055 | 31.336 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 72 | B | 114 | LEU | 0 | -0.022 | -0.018 | 25.888 | -0.216 | -0.216 | 0.000 | 0.000 | 0.000 | 0.000 |
| 73 | B | 115 | ARG | 1 | 0.848 | 0.901 | 25.601 | 11.737 | 11.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 74 | B | 116 | ASN | 0 | 0.046 | -0.001 | 28.265 | -0.154 | -0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 75 | B | 117 | ASP | -1 | -0.705 | -0.812 | 25.083 | -12.086 | -12.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 76 | B | 118 | LEU | 0 | -0.048 | -0.013 | 23.620 | -0.602 | -0.602 | 0.000 | 0.000 | 0.000 | 0.000 |
| 77 | B | 119 | TRP | 0 | -0.040 | -0.031 | 23.463 | -0.646 | -0.646 | 0.000 | 0.000 | 0.000 | 0.000 |
| 78 | B | 120 | GLU | -1 | -0.925 | -0.955 | 23.265 | -12.543 | -12.543 | 0.000 | 0.000 | 0.000 | 0.000 |
| 79 | B | 121 | SER | 0 | -0.082 | -0.049 | 19.631 | -0.673 | -0.673 | 0.000 | 0.000 | 0.000 | 0.000 |
| 80 | B | 122 | TYR | 0 | -0.053 | -0.040 | 18.828 | -0.665 | -0.665 | 0.000 | 0.000 | 0.000 | 0.000 |
| 81 | B | 123 | VAL | 0 | -0.022 | -0.006 | 20.007 | -0.552 | -0.552 | 0.000 | 0.000 | 0.000 | 0.000 |
| 82 | B | 124 | VAL | 0 | 0.001 | 0.013 | 18.697 | 0.224 | 0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 83 | B | 125 | GLY | 0 | 0.035 | 0.005 | 21.985 | 0.184 | 0.184 | 0.000 | 0.000 | 0.000 | 0.000 |
| 84 | B | 126 | LYS | 1 | 0.794 | 0.885 | 23.958 | 12.508 | 12.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 85 | B | 127 | ILE | 0 | 0.026 | 0.002 | 26.537 | 0.378 | 0.378 | 0.000 | 0.000 | 0.000 | 0.000 |
| 86 | B | 128 | SER | 0 | -0.045 | -0.052 | 29.424 | -0.286 | -0.286 | 0.000 | 0.000 | 0.000 | 0.000 |
| 87 | B | 129 | PRO | 0 | -0.034 | -0.028 | 28.881 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 88 | B | 130 | TRP | 0 | -0.041 | -0.017 | 31.546 | 0.170 | 0.170 | 0.000 | 0.000 | 0.000 | 0.000 |
| 89 | B | 131 | ILE | 0 | -0.062 | -0.022 | 34.212 | 0.291 | 0.291 | 0.000 | 0.000 | 0.000 | 0.000 |
| 90 | B | 132 | ASP | -1 | -0.752 | -0.868 | 34.607 | -8.909 | -8.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 91 | B | 133 | CYS | 0 | -0.014 | -0.012 | 36.882 | 0.249 | 0.249 | 0.000 | 0.000 | 0.000 | 0.000 |
| 92 | B | 134 | ASP | -1 | -0.769 | -0.853 | 37.233 | -8.325 | -8.325 | 0.000 | 0.000 | 0.000 | 0.000 |
| 93 | B | 135 | SER | 0 | -0.022 | -0.003 | 39.437 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 94 | B | 136 | SER | 0 | 0.010 | -0.010 | 41.068 | 0.056 | 0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 95 | B | 137 | ASP | -1 | -0.820 | -0.892 | 44.007 | -6.678 | -6.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 96 | B | 138 | PRO | 0 | 0.031 | 0.001 | 45.040 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 97 | B | 139 | ALA | 0 | -0.015 | 0.009 | 46.625 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 98 | B | 140 | PHE | 0 | 0.026 | -0.006 | 39.133 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 99 | B | 141 | ALA | 0 | 0.003 | 0.023 | 41.607 | -0.190 | -0.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 100 | B | 142 | SER | 0 | -0.020 | -0.033 | 41.982 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 101 | B | 143 | LEU | 0 | -0.036 | -0.001 | 41.418 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 102 | B | 144 | SER | 0 | 0.035 | 0.001 | 38.299 | -0.213 | -0.213 | 0.000 | 0.000 | 0.000 | 0.000 |
| 103 | B | 145 | GLU | -1 | -0.795 | -0.883 | 38.552 | -7.850 | -7.850 | 0.000 | 0.000 | 0.000 | 0.000 |
| 104 | B | 146 | GLU | -1 | -0.879 | -0.919 | 39.657 | -7.346 | -7.346 | 0.000 | 0.000 | 0.000 | 0.000 |
| 105 | B | 147 | HIS | 0 | -0.023 | -0.014 | 38.439 | -0.284 | -0.284 | 0.000 | 0.000 | 0.000 | 0.000 |
| 106 | B | 148 | LEU | 0 | 0.059 | 0.034 | 32.866 | -0.224 | -0.224 | 0.000 | 0.000 | 0.000 | 0.000 |
| 107 | B | 149 | LEU | 0 | -0.021 | -0.010 | 35.341 | -0.218 | -0.218 | 0.000 | 0.000 | 0.000 | 0.000 |
| 108 | B | 150 | LYS | 1 | 0.829 | 0.908 | 37.144 | 7.425 | 7.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 109 | B | 151 | GLU | -1 | -0.714 | -0.834 | 32.092 | -9.536 | -9.536 | 0.000 | 0.000 | 0.000 | 0.000 |
| 110 | B | 152 | LEU | 0 | -0.018 | -0.014 | 31.312 | -0.264 | -0.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 111 | B | 153 | SER | 0 | -0.007 | -0.018 | 33.034 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 112 | B | 154 | TYR | 0 | -0.034 | -0.043 | 32.529 | 0.071 | 0.071 | 0.000 | 0.000 | 0.000 | 0.000 |
| 113 | B | 155 | ILE | 0 | -0.031 | -0.009 | 27.420 | -0.231 | -0.231 | 0.000 | 0.000 | 0.000 | 0.000 |
| 114 | B | 156 | CYS | 0 | -0.061 | -0.008 | 29.601 | -0.253 | -0.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 115 | B | 157 | TYR | 0 | 0.016 | 0.007 | 31.759 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 116 | B | 158 | LEU | 0 | -0.016 | -0.022 | 29.441 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 117 | B | 159 | GLY | 0 | -0.015 | 0.009 | 29.050 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 118 | B | 160 | LEU | 0 | -0.042 | -0.021 | 24.856 | -0.331 | -0.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 119 | B | 161 | GLN | 0 | 0.059 | 0.041 | 20.705 | 0.481 | 0.481 | 0.000 | 0.000 | 0.000 | 0.000 |
| 120 | B | 162 | THR | 0 | -0.066 | -0.040 | 18.981 | -0.447 | -0.447 | 0.000 | 0.000 | 0.000 | 0.000 |
| 121 | B | 163 | MET | 0 | -0.007 | 0.010 | 22.071 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 122 | B | 164 | ALA | 0 | -0.005 | 0.000 | 22.269 | -0.415 | -0.415 | 0.000 | 0.000 | 0.000 | 0.000 |
| 123 | B | 165 | ILE | 0 | 0.015 | 0.001 | 24.311 | 0.483 | 0.483 | 0.000 | 0.000 | 0.000 | 0.000 |
| 124 | B | 166 | GLU | -1 | -0.779 | -0.860 | 25.292 | -12.981 | -12.981 | 0.000 | 0.000 | 0.000 | 0.000 |
| 125 | B | 167 | LEU | 0 | 0.012 | 0.013 | 27.001 | 0.468 | 0.468 | 0.000 | 0.000 | 0.000 | 0.000 |
| 126 | B | 168 | THR | 0 | -0.023 | -0.021 | 28.750 | -0.011 | -0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 127 | B | 169 | ARG | 1 | 0.800 | 0.876 | 31.148 | 8.796 | 8.796 | 0.000 | 0.000 | 0.000 | 0.000 |
| 128 | B | 170 | ILE | 0 | 0.041 | 0.013 | 31.669 | -0.385 | -0.385 | 0.000 | 0.000 | 0.000 | 0.000 |
| 129 | B | 171 | SER | 0 | 0.007 | 0.007 | 33.402 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 130 | B | 172 | SER | 0 | -0.041 | -0.039 | 33.774 | -0.069 | -0.069 | 0.000 | 0.000 | 0.000 | 0.000 |
| 131 | B | 173 | PRO | 0 | 0.025 | 0.013 | 35.752 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 132 | B | 174 | ARG | 1 | 0.822 | 0.891 | 38.325 | 7.484 | 7.484 | 0.000 | 0.000 | 0.000 | 0.000 |
| 133 | B | 175 | THR | 0 | -0.051 | -0.053 | 33.035 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 134 | B | 176 | ALA | 0 | -0.004 | -0.005 | 33.764 | -0.161 | -0.161 | 0.000 | 0.000 | 0.000 | 0.000 |
| 135 | B | 177 | ALA | 0 | 0.006 | 0.009 | 34.780 | -0.051 | -0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 136 | B | 178 | ILE | 0 | -0.003 | -0.002 | 36.309 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 137 | B | 179 | LEU | 0 | -0.001 | 0.005 | 29.309 | -0.040 | -0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 138 | B | 180 | LYS | 1 | 0.875 | 0.930 | 33.495 | 8.190 | 8.190 | 0.000 | 0.000 | 0.000 | 0.000 |
| 139 | B | 181 | LYS | 1 | 0.953 | 0.979 | 34.868 | 7.427 | 7.427 | 0.000 | 0.000 | 0.000 | 0.000 |
| 140 | B | 182 | TRP | 0 | 0.013 | 0.016 | 32.178 | 0.208 | 0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 141 | B | 183 | ILE | 0 | -0.001 | -0.006 | 29.762 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 142 | B | 184 | TRP | 0 | -0.093 | -0.038 | 32.657 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 143 | B | 185 | THR | 0 | -0.045 | -0.027 | 34.925 | 0.139 | 0.139 | 0.000 | 0.000 | 0.000 | 0.000 |
| 144 | B | 186 | ARG | 1 | 0.864 | 0.938 | 32.441 | 8.857 | 8.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 145 | B | 187 | ASN | 0 | 0.024 | 0.000 | 33.288 | -0.208 | -0.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 146 | B | 188 | SER | 0 | 0.007 | 0.002 | 30.701 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 147 | B | 189 | ARG | 1 | 0.834 | 0.921 | 27.010 | 9.868 | 9.868 | 0.000 | 0.000 | 0.000 | 0.000 |
| 148 | B | 190 | PHE | 0 | 0.038 | 0.022 | 24.737 | -0.084 | -0.084 | 0.000 | 0.000 | 0.000 | 0.000 |
| 149 | B | 191 | THR | 0 | -0.033 | -0.016 | 19.370 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 150 | B | 192 | VAL | 0 | -0.012 | -0.015 | 22.740 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 151 | B | 193 | TRP | 0 | -0.020 | -0.017 | 15.860 | -0.597 | -0.597 | 0.000 | 0.000 | 0.000 | 0.000 |
| 152 | B | 194 | VAL | 0 | 0.025 | 0.007 | 22.283 | 0.368 | 0.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 153 | B | 195 | GLN | 0 | 0.021 | 0.008 | 21.514 | -0.308 | -0.308 | 0.000 | 0.000 | 0.000 | 0.000 |
| 154 | B | 196 | LEU | 0 | 0.000 | 0.013 | 22.559 | 0.701 | 0.701 | 0.000 | 0.000 | 0.000 | 0.000 |
| 155 | B | 197 | PRO | 0 | 0.042 | 0.033 | 23.630 | -0.504 | -0.504 | 0.000 | 0.000 | 0.000 | 0.000 |
| 156 | B | 198 | SER | 0 | -0.039 | -0.063 | 23.220 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 157 | B | 199 | ALA | 0 | -0.006 | 0.001 | 24.153 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 158 | B | 200 | ILE | 0 | 0.051 | 0.028 | 26.834 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 159 | B | 201 | GLU | -1 | -0.847 | -0.935 | 30.139 | -9.934 | -9.934 | 0.000 | 0.000 | 0.000 | 0.000 |
| 160 | B | 202 | LYS | 1 | 0.808 | 0.917 | 26.114 | 12.178 | 12.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 161 | B | 203 | CYS | 0 | -0.041 | 0.003 | 31.351 | -0.200 | -0.200 | 0.000 | 0.000 | 0.000 | 0.000 |
| 162 | B | 204 | LYS | 1 | 0.879 | 0.928 | 33.124 | 9.506 | 9.506 | 0.000 | 0.000 | 0.000 | 0.000 |
| 163 | B | 205 | ASP | -1 | -0.803 | -0.898 | 35.693 | -8.786 | -8.786 | 0.000 | 0.000 | 0.000 | 0.000 |
| 164 | B | 206 | TYR | 0 | -0.049 | -0.017 | 34.071 | 0.176 | 0.176 | 0.000 | 0.000 | 0.000 | 0.000 |
| 165 | B | 207 | ASP | -1 | -0.797 | -0.894 | 36.886 | -7.455 | -7.455 | 0.000 | 0.000 | 0.000 | 0.000 |
| 166 | B | 208 | ALA | 0 | -0.012 | -0.010 | 38.663 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 167 | B | 209 | PHE | 0 | -0.091 | -0.035 | 39.617 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 168 | B | 210 | THR | 0 | -0.044 | -0.053 | 41.346 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 169 | B | 211 | ILE | 0 | -0.046 | -0.002 | 35.251 | -0.050 | -0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 170 | B | 212 | GLU | -1 | -0.989 | -0.989 | 36.787 | -8.064 | -8.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 171 | B | 213 | HIS | 0 | -0.039 | -0.030 | 35.415 | -0.279 | -0.279 | 0.000 | 0.000 | 0.000 | 0.000 |
| 172 | B | 214 | VAL | 0 | 0.009 | 0.012 | 32.441 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 173 | B | 215 | ASP | -1 | -0.764 | -0.865 | 28.227 | -11.232 | -11.232 | 0.000 | 0.000 | 0.000 | 0.000 |
| 174 | B | 216 | LEU | 0 | 0.027 | -0.008 | 23.514 | 0.108 | 0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 175 | B | 217 | TRP | 0 | -0.081 | -0.061 | 24.388 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 176 | B | 218 | THR | 0 | -0.044 | -0.035 | 26.305 | 0.144 | 0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 177 | B | 219 | ILE | 0 | 0.011 | 0.017 | 28.532 | 0.124 | 0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 178 | B | 220 | TRP | 0 | -0.038 | -0.043 | 24.097 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 179 | B | 221 | ALA | 0 | -0.013 | -0.002 | 27.407 | 0.147 | 0.147 | 0.000 | 0.000 | 0.000 | 0.000 |
| 180 | B | 222 | ASP | -1 | -0.872 | -0.936 | 29.334 | -9.194 | -9.194 | 0.000 | 0.000 | 0.000 | 0.000 |
| 181 | B | 223 | PHE | 0 | -0.034 | -0.027 | 28.787 | 0.239 | 0.239 | 0.000 | 0.000 | 0.000 | 0.000 |
| 182 | B | 224 | ARG | 1 | 0.809 | 0.872 | 26.112 | 11.670 | 11.670 | 0.000 | 0.000 | 0.000 | 0.000 |
| 183 | B | 225 | LYS | 1 | 0.946 | 0.974 | 29.509 | 8.881 | 8.881 | 0.000 | 0.000 | 0.000 | 0.000 |
| 184 | B | 226 | ASN | 0 | -0.006 | -0.005 | 32.942 | 0.414 | 0.414 | 0.000 | 0.000 | 0.000 | 0.000 |
| 185 | B | 227 | CYS | 0 | -0.057 | -0.010 | 30.813 | 0.230 | 0.230 | 0.000 | 0.000 | 0.000 | 0.000 |
| 186 | B | 228 | GLY | 0 | 0.023 | -0.005 | 32.805 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 187 | B | 229 | ASN | 0 | -0.040 | -0.023 | 29.918 | -0.245 | -0.245 | 0.000 | 0.000 | 0.000 | 0.000 |
| 188 | B | 230 | PHE | 0 | 0.021 | 0.015 | 27.478 | -0.104 | -0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 189 | B | 231 | SER | 0 | 0.032 | 0.012 | 25.579 | -0.509 | -0.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 190 | B | 232 | GLY | 0 | 0.080 | 0.039 | 22.867 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 191 | B | 233 | VAL | 0 | -0.054 | -0.025 | 20.928 | -0.712 | -0.712 | 0.000 | 0.000 | 0.000 | 0.000 |
| 192 | B | 234 | TYR | 0 | -0.041 | -0.024 | 21.297 | -0.307 | -0.307 | 0.000 | 0.000 | 0.000 | 0.000 |
| 193 | B | 235 | PHE | 0 | 0.008 | -0.004 | 23.239 | -0.233 | -0.233 | 0.000 | 0.000 | 0.000 | 0.000 |
| 194 | B | 236 | GLN | 0 | -0.008 | -0.023 | 18.331 | -0.399 | -0.399 | 0.000 | 0.000 | 0.000 | 0.000 |
| 195 | B | 237 | VAL | 0 | 0.029 | 0.031 | 20.270 | 0.391 | 0.391 | 0.000 | 0.000 | 0.000 | 0.000 |
| 196 | B | 238 | ALA | 0 | -0.004 | -0.011 | 18.389 | -1.007 | -1.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 197 | B | 239 | LEU | 0 | 0.025 | 0.018 | 17.202 | 0.875 | 0.875 | 0.000 | 0.000 | 0.000 | 0.000 |
| 198 | B | 240 | THR | 0 | -0.029 | -0.027 | 17.863 | -1.119 | -1.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 199 | B | 241 | ILE | 0 | -0.031 | -0.010 | 15.674 | 0.473 | 0.473 | 0.000 | 0.000 | 0.000 | 0.000 |
| 200 | B | 242 | SER | 0 | -0.008 | -0.036 | 18.842 | 0.191 | 0.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 201 | B | 243 | SER | 0 | -0.048 | -0.024 | 20.340 | -0.604 | -0.604 | 0.000 | 0.000 | 0.000 | 0.000 |
| 202 | B | 244 | GLU | -1 | -0.918 | -0.953 | 21.679 | -12.578 | -12.578 | 0.000 | 0.000 | 0.000 | 0.000 |
| 203 | B | 245 | LEU | 0 | -0.031 | -0.024 | 18.127 | -0.220 | -0.220 | 0.000 | 0.000 | 0.000 | 0.000 |
| 204 | B | 246 | PRO | 0 | 0.034 | 0.013 | 21.849 | 0.327 | 0.327 | 0.000 | 0.000 | 0.000 | 0.000 |
| 205 | B | 247 | ASP | -1 | -0.788 | -0.878 | 23.301 | -12.210 | -12.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 206 | B | 248 | GLU | -1 | -0.793 | -0.907 | 23.942 | -12.902 | -12.902 | 0.000 | 0.000 | 0.000 | 0.000 |
| 207 | B | 249 | LEU | 0 | -0.059 | -0.031 | 19.474 | -0.548 | -0.548 | 0.000 | 0.000 | 0.000 | 0.000 |
| 208 | B | 250 | THR | 0 | -0.045 | -0.042 | 19.243 | -0.822 | -0.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 209 | B | 251 | GLU | -1 | -0.825 | -0.906 | 21.135 | -12.208 | -12.208 | 0.000 | 0.000 | 0.000 | 0.000 |
| 210 | B | 252 | LEU | 0 | 0.024 | 0.011 | 18.882 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 211 | B | 253 | LYS | 1 | 0.845 | 0.912 | 21.636 | 11.083 | 11.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 212 | B | 254 | LEU | 0 | -0.020 | 0.009 | 24.350 | 0.206 | 0.206 | 0.000 | 0.000 | 0.000 | 0.000 |
| 213 | B | 255 | VAL | 0 | 0.029 | 0.027 | 17.597 | -0.152 | -0.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 214 | B | 256 | ASP | -1 | -0.784 | -0.904 | 19.326 | -16.623 | -16.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 215 | B | 257 | ARG | 1 | 0.801 | 0.901 | 20.866 | 12.368 | 12.368 | 0.000 | 0.000 | 0.000 | 0.000 |
| 216 | B | 258 | TRP | 0 | 0.014 | 0.001 | 18.719 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 217 | B | 259 | LYS | 1 | 0.808 | 0.908 | 16.485 | 16.126 | 16.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 218 | B | 260 | ALA | 0 | -0.059 | -0.016 | 18.575 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 219 | B | 261 | GLU | -1 | -0.713 | -0.803 | 20.581 | -11.797 | -11.797 | 0.000 | 0.000 | 0.000 | 0.000 |
| 220 | B | 262 | PRO | 0 | -0.034 | 0.001 | 19.618 | -0.807 | -0.807 | 0.000 | 0.000 | 0.000 | 0.000 |
| 221 | B | 263 | LEU | 0 | -0.005 | 0.002 | 15.281 | 0.226 | 0.226 | 0.000 | 0.000 | 0.000 | 0.000 |
| 222 | B | 264 | ALA | 0 | -0.008 | 0.005 | 15.489 | -0.833 | -0.833 | 0.000 | 0.000 | 0.000 | 0.000 |
| 223 | B | 265 | ALA | 0 | -0.029 | -0.030 | 14.044 | -1.348 | -1.348 | 0.000 | 0.000 | 0.000 | 0.000 |
| 224 | B | 266 | PHE | 0 | 0.032 | 0.019 | 11.543 | 0.858 | 0.858 | 0.000 | 0.000 | 0.000 | 0.000 |
| 225 | B | 267 | VAL | 0 | -0.014 | -0.014 | 14.667 | -0.544 | -0.544 | 0.000 | 0.000 | 0.000 | 0.000 |
| 226 | B | 268 | ILE | 0 | 0.008 | -0.001 | 12.913 | 0.316 | 0.316 | 0.000 | 0.000 | 0.000 | 0.000 |
| 227 | B | 269 | GLU | -1 | -0.754 | -0.839 | 16.376 | -13.331 | -13.331 | 0.000 | 0.000 | 0.000 | 0.000 |
| 228 | B | 270 | SER | -1 | -0.775 | -0.877 | 18.686 | -16.183 | -16.183 | 0.000 | 0.000 | 0.000 | 0.000 |
| 229 | B | 271 | GLY | 0 | -0.017 | -0.013 | 20.068 | 0.217 | 0.217 | 0.000 | 0.000 | 0.000 | 0.000 |
| 230 | B | 272 | LEU | 0 | -0.031 | -0.016 | 14.371 | 0.130 | 0.130 | 0.000 | 0.000 | 0.000 | 0.000 |
| 231 | B | 273 | PHE | 0 | -0.024 | -0.021 | 18.231 | -0.425 | -0.425 | 0.000 | 0.000 | 0.000 | 0.000 |
| 232 | B | 274 | ILE | 0 | -0.043 | -0.018 | 19.202 | 0.697 | 0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 233 | B | 275 | SER | 0 | 0.025 | -0.006 | 20.892 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 234 | B | 276 | GLY | 0 | -0.063 | -0.011 | 24.122 | 0.558 | 0.558 | 0.000 | 0.000 | 0.000 | 0.000 |
| 235 | B | 277 | ARG | 1 | 0.828 | 0.896 | 18.645 | 15.253 | 15.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 236 | B | 278 | ASN | 0 | 0.016 | 0.023 | 21.240 | -0.494 | -0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 237 | B | 279 | GLY | 0 | -0.056 | -0.045 | 19.847 | 0.508 | 0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 238 | B | 280 | GLU | -1 | -0.907 | -0.945 | 16.345 | -18.715 | -18.715 | 0.000 | 0.000 | 0.000 | 0.000 |
| 239 | B | 281 | ALA | 0 | -0.009 | 0.011 | 13.795 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 240 | B | 282 | SER | 0 | -0.041 | -0.015 | 13.431 | -1.263 | -1.263 | 0.000 | 0.000 | 0.000 | 0.000 |
| 241 | B | 283 | ILE | 0 | 0.043 | 0.019 | 10.036 | 0.919 | 0.919 | 0.000 | 0.000 | 0.000 | 0.000 |
| 242 | B | 284 | PRO | 0 | 0.011 | 0.017 | 13.968 | -0.457 | -0.457 | 0.000 | 0.000 | 0.000 | 0.000 |
| 243 | B | 285 | SER | 0 | 0.012 | -0.003 | 15.172 | -1.098 | -1.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 244 | B | 286 | ALA | 0 | 0.038 | 0.020 | 15.123 | -0.926 | -0.926 | 0.000 | 0.000 | 0.000 | 0.000 |
| 245 | B | 287 | HIS | 0 | 0.049 | 0.026 | 14.520 | -1.251 | -1.251 | 0.000 | 0.000 | 0.000 | 0.000 |
| 246 | B | 288 | ILE | 0 | -0.003 | -0.006 | 9.400 | -1.324 | -1.324 | 0.000 | 0.000 | 0.000 | 0.000 |
| 247 | B | 289 | ASN | 0 | -0.059 | -0.041 | 10.887 | -2.339 | -2.339 | 0.000 | 0.000 | 0.000 | 0.000 |
| 248 | B | 290 | LEU | 0 | 0.039 | 0.033 | 12.947 | -0.661 | -0.661 | 0.000 | 0.000 | 0.000 | 0.000 |
| 249 | B | 291 | LEU | 0 | -0.012 | -0.017 | 9.240 | -0.461 | -0.461 | 0.000 | 0.000 | 0.000 | 0.000 |
| 250 | B | 292 | LYS | 1 | 0.873 | 0.942 | 7.050 | 33.517 | 33.517 | 0.000 | 0.000 | 0.000 | 0.000 |
| 251 | B | 293 | HIS | 0 | -0.077 | -0.035 | 9.244 | -1.060 | -1.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 252 | B | 294 | LEU | 0 | 0.010 | 0.003 | 12.559 | 0.697 | 0.697 | 0.000 | 0.000 | 0.000 | 0.000 |
| 253 | B | 295 | TRP | 0 | -0.058 | -0.012 | 5.299 | 0.187 | 0.187 | 0.000 | 0.000 | 0.000 | 0.000 |
| 254 | B | 296 | THR | 0 | -0.023 | -0.003 | 8.753 | -1.178 | -1.178 | 0.000 | 0.000 | 0.000 | 0.000 |
| 255 | B | 297 | THR | 0 | -0.020 | -0.025 | 9.124 | -0.432 | -0.432 | 0.000 | 0.000 | 0.000 | 0.000 |
| 257 | B | 299 | ALA | 0 | -0.026 | -0.011 | 6.766 | 0.022 | 0.022 | 0.000 | 0.000 | 0.000 | 0.000 |
| 258 | B | 300 | LEU | 0 | 0.006 | 0.028 | 9.499 | 1.891 | 1.891 | 0.000 | 0.000 | 0.000 | 0.000 |
| 259 | B | 301 | ARG | 1 | 0.888 | 0.953 | 9.695 | 18.189 | 18.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 260 | B | 302 | ILE | 0 | 0.009 | 0.005 | 8.706 | 0.526 | 0.526 | 0.000 | 0.000 | 0.000 | 0.000 |
| 261 | B | 303 | VAL | 0 | -0.036 | -0.021 | 12.058 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 262 | B | 304 | LEU | 0 | 0.000 | 0.008 | 14.789 | 0.120 | 0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 263 | B | 305 | ARG | 1 | 0.846 | 0.886 | 16.191 | 14.167 | 14.167 | 0.000 | 0.000 | 0.000 | 0.000 |
| 264 | B | 306 | ALA | 0 | 0.040 | 0.027 | 19.811 | 0.100 | 0.100 | 0.000 | 0.000 | 0.000 | 0.000 |
| 265 | B | 307 | THR | 0 | -0.025 | -0.029 | 21.952 | 0.553 | 0.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 266 | B | 308 | THR | 0 | 0.019 | 0.000 | 23.693 | 0.407 | 0.407 | 0.000 | 0.000 | 0.000 | 0.000 |
| 267 | B | 309 | ASP | -1 | -0.792 | -0.895 | 23.171 | -12.909 | -12.909 | 0.000 | 0.000 | 0.000 | 0.000 |
| 268 | B | 310 | THR | 0 | -0.029 | -0.024 | 25.314 | -0.044 | -0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 269 | B | 311 | PHE | 0 | 0.002 | -0.011 | 24.748 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 270 | B | 312 | LYS | 0 | -0.002 | 0.018 | 20.743 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 271 | B | 313 | TYR | 0 | -0.022 | -0.004 | 23.939 | 0.150 | 0.150 | 0.000 | 0.000 | 0.000 | 0.000 |
| 272 | B | 314 | ASN | 0 | 0.000 | 0.016 | 21.936 | 0.494 | 0.494 | 0.000 | 0.000 | 0.000 | 0.000 |
| 273 | B | 315 | THR | 0 | 0.070 | 0.017 | 22.347 | -0.478 | -0.478 | 0.000 | 0.000 | 0.000 | 0.000 |
| 274 | B | 316 | SER | 0 | 0.004 | -0.004 | 17.991 | -0.508 | -0.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 275 | B | 317 | ILE | 0 | 0.005 | 0.008 | 17.755 | -1.038 | -1.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 276 | B | 318 | LYS | 1 | 0.886 | 0.972 | 17.419 | 14.257 | 14.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 277 | B | 319 | SER | 0 | 0.000 | -0.006 | 15.413 | -0.767 | -0.767 | 0.000 | 0.000 | 0.000 | 0.000 |
| 278 | B | 320 | GLU | -1 | -0.844 | -0.922 | 13.440 | -20.003 | -20.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 279 | B | 321 | TYR | 0 | 0.032 | 0.010 | 12.195 | -2.653 | -2.653 | 0.000 | 0.000 | 0.000 | 0.000 |
| 280 | B | 322 | SER | 0 | -0.061 | -0.030 | 11.004 | -2.513 | -2.513 | 0.000 | 0.000 | 0.000 | 0.000 |
| 281 | B | 323 | GLN | 0 | -0.037 | -0.024 | 8.579 | -2.941 | -2.941 | 0.000 | 0.000 | 0.000 | 0.000 |
| 282 | B | 324 | ALA | 0 | 0.055 | 0.022 | 7.375 | -5.347 | -5.347 | 0.000 | 0.000 | 0.000 | 0.000 |
| 283 | B | 325 | LEU | 0 | 0.006 | -0.002 | 8.072 | -2.317 | -2.317 | 0.000 | 0.000 | 0.000 | 0.000 |
| 287 | B | 359 | VAL | 0 | -0.033 | -0.035 | 35.548 | 0.057 | 0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 288 | B | 360 | LEU | 0 | -0.011 | 0.002 | 38.807 | 0.089 | 0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 289 | B | 361 | GLN | 0 | -0.013 | 0.000 | 38.206 | -0.214 | -0.214 | 0.000 | 0.000 | 0.000 | 0.000 |
| 290 | B | 362 | ALA | 0 | 0.068 | 0.039 | 40.642 | 0.204 | 0.204 | 0.000 | 0.000 | 0.000 | 0.000 |
| 291 | B | 363 | PRO | 0 | -0.061 | -0.030 | 42.480 | -0.120 | -0.120 | 0.000 | 0.000 | 0.000 | 0.000 |
| 292 | B | 364 | LEU | 0 | 0.037 | 0.027 | 39.695 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 293 | B | 365 | GLN | 0 | -0.001 | -0.009 | 43.616 | 0.302 | 0.302 | 0.000 | 0.000 | 0.000 | 0.000 |
| 294 | B | 366 | PRO | 0 | 0.025 | 0.020 | 44.221 | -0.039 | -0.039 | 0.000 | 0.000 | 0.000 | 0.000 |
| 295 | B | 367 | LEU | 0 | -0.026 | 0.003 | 45.285 | -0.023 | -0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 296 | B | 368 | SER | 0 | 0.006 | -0.021 | 46.107 | -0.019 | -0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 297 | B | 369 | GLU | -1 | -0.905 | -0.948 | 41.187 | -7.705 | -7.705 | 0.000 | 0.000 | 0.000 | 0.000 |
| 298 | B | 370 | ASN | 0 | -0.056 | -0.041 | 40.572 | 0.210 | 0.210 | 0.000 | 0.000 | 0.000 | 0.000 |
| 299 | B | 371 | LEU | 0 | 0.042 | 0.025 | 38.960 | -0.189 | -0.189 | 0.000 | 0.000 | 0.000 | 0.000 |
| 300 | B | 372 | ASP | -1 | -0.798 | -0.914 | 33.567 | -9.221 | -9.221 | 0.000 | 0.000 | 0.000 | 0.000 |
| 301 | B | 373 | SER | 0 | -0.059 | -0.062 | 33.338 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 302 | B | 374 | GLY | 0 | 0.003 | -0.003 | 32.451 | 0.080 | 0.080 | 0.000 | 0.000 | 0.000 | 0.000 |
| 303 | B | 375 | VAL | 0 | 0.012 | 0.011 | 33.279 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 304 | B | 376 | TYR | 0 | 0.012 | 0.024 | 36.584 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 305 | B | 377 | ASN | 0 | 0.013 | 0.010 | 33.068 | 0.148 | 0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 306 | B | 378 | THR | 0 | -0.017 | -0.013 | 35.184 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 307 | B | 379 | PHE | 0 | 0.060 | 0.021 | 36.827 | 0.125 | 0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 308 | B | 380 | GLU | -1 | -0.871 | -0.906 | 38.686 | -7.930 | -7.930 | 0.000 | 0.000 | 0.000 | 0.000 |
| 309 | B | 381 | GLN | 0 | -0.051 | -0.012 | 35.369 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 310 | B | 382 | ASP | -1 | -0.789 | -0.880 | 39.736 | -6.857 | -6.857 | 0.000 | 0.000 | 0.000 | 0.000 |
| 311 | B | 383 | GLN | 0 | 0.045 | 0.010 | 43.335 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 312 | B | 384 | ILE | 0 | 0.009 | 0.006 | 45.065 | 0.141 | 0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 313 | B | 385 | LYS | 1 | 0.855 | 0.940 | 44.615 | 7.180 | 7.180 | 0.000 | 0.000 | 0.000 | 0.000 |
| 314 | B | 386 | TYR | 0 | -0.012 | -0.040 | 42.972 | 0.203 | 0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 315 | B | 387 | ASP | -1 | -0.922 | -0.970 | 48.691 | -6.445 | -6.445 | 0.000 | 0.000 | 0.000 | 0.000 |
| 316 | B | 388 | VAL | 0 | 0.027 | 0.000 | 50.787 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 317 | B | 389 | TYR | 0 | 0.003 | -0.033 | 51.336 | 0.119 | 0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 318 | B | 390 | GLY | 0 | -0.042 | -0.030 | 52.648 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 319 | B | 391 | GLU | -1 | -0.867 | -0.937 | 54.037 | -5.761 | -5.761 | 0.000 | 0.000 | 0.000 | 0.000 |
| 320 | B | 392 | ALA | 0 | -0.018 | -0.007 | 56.522 | 0.142 | 0.142 | 0.000 | 0.000 | 0.000 | 0.000 |
| 321 | B | 393 | VAL | 0 | -0.028 | -0.002 | 54.943 | 0.098 | 0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 322 | B | 394 | VAL | 0 | 0.025 | 0.002 | 57.264 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 323 | B | 395 | GLY | 0 | -0.044 | -0.016 | 59.819 | 0.115 | 0.115 | 0.000 | 0.000 | 0.000 | 0.000 |
| 324 | B | 396 | ALA | 0 | 0.037 | 0.007 | 61.345 | 0.101 | 0.101 | 0.000 | 0.000 | 0.000 | 0.000 |
| 325 | B | 397 | LEU | 0 | -0.010 | -0.007 | 59.107 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 326 | B | 398 | LYS | 1 | 0.853 | 0.939 | 63.224 | 5.038 | 5.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 327 | B | 399 | ASP | -1 | -0.865 | -0.926 | 65.818 | -4.733 | -4.733 | 0.000 | 0.000 | 0.000 | 0.000 |
| 328 | B | 400 | LEU | 0 | 0.021 | 0.010 | 64.992 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 329 | B | 401 | GLY | 0 | -0.002 | -0.003 | 66.853 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 330 | B | 402 | ALA | 0 | -0.026 | -0.026 | 67.671 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 331 | B | 403 | ASP | -1 | -0.918 | -0.944 | 70.710 | -4.384 | -4.384 | 0.000 | 0.000 | 0.000 | 0.000 |
| 332 | B | 404 | GLY | 0 | 0.044 | 0.026 | 71.421 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 333 | B | 405 | ARG | 1 | 0.763 | 0.890 | 68.576 | 4.623 | 4.623 | 0.000 | 0.000 | 0.000 | 0.000 |
| 334 | B | 406 | LYS | 1 | 1.059 | 1.008 | 67.636 | 4.679 | 4.679 | 0.000 | 0.000 | 0.000 | 0.000 |
| 335 | B | 407 | THR | 0 | -0.105 | -0.059 | 64.038 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 336 | B | 408 | VAL | 0 | 0.022 | 0.027 | 62.695 | 0.081 | 0.081 | 0.000 | 0.000 | 0.000 | 0.000 |
| 337 | B | 409 | VAL | 0 | -0.036 | -0.017 | 60.355 | -0.114 | -0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 338 | B | 410 | ILE | 0 | 0.012 | 0.002 | 56.698 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 339 | B | 411 | TYR | 0 | -0.013 | -0.037 | 56.277 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 340 | B | 412 | LEU | 0 | -0.024 | -0.002 | 48.927 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 341 | B | 413 | LEU | 0 | -0.024 | -0.027 | 52.668 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 342 | B | 414 | GLY | 0 | 0.064 | 0.031 | 48.740 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 343 | B | 415 | GLY | 0 | -0.037 | -0.029 | 47.488 | -0.038 | -0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 344 | B | 416 | GLY | 0 | 0.055 | 0.024 | 43.397 | -0.075 | -0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 345 | B | 417 | ARG | 1 | 0.743 | 0.825 | 34.436 | 8.750 | 8.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 346 | B | 418 | GLY | 0 | 0.018 | 0.003 | 41.623 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 347 | B | 419 | PRO | 0 | 0.013 | 0.023 | 42.167 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 348 | B | 420 | ILE | 0 | 0.106 | 0.060 | 44.933 | 0.106 | 0.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 349 | B | 421 | GLY | 0 | 0.026 | 0.017 | 47.963 | 0.156 | 0.156 | 0.000 | 0.000 | 0.000 | 0.000 |
| 350 | B | 422 | THR | 0 | -0.124 | -0.081 | 44.728 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 351 | B | 423 | LYS | 1 | 0.850 | 0.962 | 48.159 | 6.321 | 6.321 | 0.000 | 0.000 | 0.000 | 0.000 |
| 352 | B | 424 | ILE | 0 | 0.047 | 0.038 | 50.299 | 0.132 | 0.132 | 0.000 | 0.000 | 0.000 | 0.000 |
| 353 | B | 425 | LEU | 0 | -0.004 | -0.007 | 50.505 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 354 | B | 426 | LYS | 1 | 0.833 | 0.909 | 50.194 | 6.257 | 6.257 | 0.000 | 0.000 | 0.000 | 0.000 |
| 355 | B | 427 | SER | 0 | 0.001 | -0.021 | 52.310 | 0.078 | 0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 356 | B | 428 | GLU | -1 | -0.840 | -0.930 | 55.503 | -5.553 | -5.553 | 0.000 | 0.000 | 0.000 | 0.000 |
| 357 | B | 429 | ARG | 1 | 0.774 | 0.884 | 53.129 | 5.916 | 5.916 | 0.000 | 0.000 | 0.000 | 0.000 |
| 358 | B | 430 | GLU | -1 | -0.765 | -0.855 | 54.962 | -5.822 | -5.822 | 0.000 | 0.000 | 0.000 | 0.000 |
| 359 | B | 431 | TYR | 0 | 0.054 | 0.040 | 57.323 | 0.092 | 0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 360 | B | 432 | ASN | 0 | -0.022 | -0.027 | 60.015 | 0.171 | 0.171 | 0.000 | 0.000 | 0.000 | 0.000 |
| 361 | B | 433 | ASN | 0 | -0.021 | -0.025 | 58.665 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 362 | B | 434 | THR | 0 | -0.065 | -0.029 | 60.200 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 363 | B | 435 | PHE | 0 | -0.012 | -0.017 | 62.757 | 0.085 | 0.085 | 0.000 | 0.000 | 0.000 | 0.000 |
| 364 | B | 436 | ARG | 0 | -0.057 | -0.015 | 64.460 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 365 | B | 437 | GLN | 0 | -0.027 | -0.020 | 67.805 | 0.046 | 0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 366 | B | 438 | GLY | 0 | 0.068 | 0.027 | 67.294 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 367 | B | 439 | GLN | 0 | -0.122 | -0.044 | 68.369 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 368 | B | 440 | GLU | -1 | -0.872 | -0.937 | 68.167 | -4.580 | -4.580 | 0.000 | 0.000 | 0.000 | 0.000 |
| 369 | B | 441 | SER | 0 | -0.015 | 0.000 | 62.624 | -0.090 | -0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 370 | B | 442 | LEU | 0 | -0.009 | 0.005 | 64.112 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 371 | B | 443 | LYS | 1 | 0.891 | 0.961 | 59.084 | 5.344 | 5.344 | 0.000 | 0.000 | 0.000 | 0.000 |
| 372 | B | 444 | VAL | 0 | 0.053 | 0.025 | 57.039 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 373 | B | 445 | LYS | 1 | 0.839 | 0.930 | 58.150 | 5.323 | 5.323 | 0.000 | 0.000 | 0.000 | 0.000 |
| 374 | B | 446 | LEU | 0 | 0.031 | 0.020 | 51.813 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 375 | B | 447 | TYR | 0 | 0.010 | -0.001 | 54.570 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 376 | B | 448 | ILE | 0 | 0.007 | 0.005 | 48.262 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 377 | B | 449 | VAL | 0 | 0.000 | 0.007 | 50.834 | -0.049 | -0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 378 | B | 450 | GLU | -1 | -0.820 | -0.922 | 44.683 | -7.106 | -7.106 | 0.000 | 0.000 | 0.000 | 0.000 |
| 379 | B | 451 | LYS | 1 | 0.904 | 0.958 | 44.922 | 7.016 | 7.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 380 | B | 452 | ASN | 0 | -0.007 | -0.006 | 39.822 | -0.112 | -0.112 | 0.000 | 0.000 | 0.000 | 0.000 |
| 381 | B | 453 | PRO | 0 | 0.040 | 0.008 | 41.918 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 382 | B | 454 | ASN | 0 | -0.012 | 0.006 | 37.317 | -0.242 | -0.242 | 0.000 | 0.000 | 0.000 | 0.000 |
| 383 | B | 455 | ALA | 0 | 0.050 | 0.037 | 39.069 | -0.105 | -0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 384 | B | 456 | ILE | 0 | -0.007 | -0.006 | 40.849 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 385 | B | 457 | VAL | 0 | -0.009 | 0.015 | 37.185 | 0.105 | 0.105 | 0.000 | 0.000 | 0.000 | 0.000 |
| 386 | B | 458 | THR | 0 | -0.009 | -0.027 | 37.617 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 387 | B | 459 | LEU | 0 | -0.002 | -0.002 | 39.828 | 0.099 | 0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 388 | B | 460 | LYS | 1 | 0.932 | 0.969 | 42.399 | 7.509 | 7.509 | 0.000 | 0.000 | 0.000 | 0.000 |
| 389 | B | 461 | TYR | 0 | -0.003 | -0.001 | 36.081 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 390 | B | 462 | MET | 0 | 0.027 | 0.020 | 40.355 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 391 | B | 463 | ASN | 0 | 0.028 | -0.007 | 43.050 | 0.168 | 0.168 | 0.000 | 0.000 | 0.000 | 0.000 |
| 392 | B | 464 | VAL | 0 | -0.040 | -0.007 | 43.088 | 0.155 | 0.155 | 0.000 | 0.000 | 0.000 | 0.000 |
| 393 | B | 465 | ARG | 1 | 0.908 | 0.959 | 38.261 | 8.269 | 8.269 | 0.000 | 0.000 | 0.000 | 0.000 |
| 394 | B | 466 | THR | 0 | -0.006 | -0.009 | 42.862 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 395 | B | 467 | TRP | 0 | 0.031 | 0.007 | 45.305 | 0.117 | 0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 396 | B | 468 | LYS | 1 | 0.822 | 0.916 | 45.593 | 7.152 | 7.152 | 0.000 | 0.000 | 0.000 | 0.000 |
| 397 | B | 469 | ARG | 1 | 0.954 | 0.973 | 46.658 | 6.879 | 6.879 | 0.000 | 0.000 | 0.000 | 0.000 |
| 398 | B | 470 | ARG | 1 | 0.883 | 0.953 | 51.017 | 5.946 | 5.946 | 0.000 | 0.000 | 0.000 | 0.000 |
| 399 | B | 471 | VAL | 0 | -0.007 | 0.017 | 50.076 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 400 | B | 472 | THR | 0 | -0.037 | -0.007 | 51.840 | -0.083 | -0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 401 | B | 473 | ILE | 0 | -0.009 | -0.007 | 46.836 | 0.027 | 0.027 | 0.000 | 0.000 | 0.000 | 0.000 |
| 402 | B | 474 | ILE | 0 | -0.044 | -0.024 | 50.268 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 403 | B | 475 | GLU | -1 | -0.875 | -0.950 | 45.345 | -7.062 | -7.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 404 | B | 476 | SER | 0 | -0.028 | -0.044 | 49.298 | 0.126 | 0.126 | 0.000 | 0.000 | 0.000 | 0.000 |
| 405 | B | 477 | ASP | -1 | -0.781 | -0.867 | 51.089 | -6.046 | -6.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 406 | B | 478 | MET | 0 | -0.002 | 0.008 | 51.768 | 0.131 | 0.131 | 0.000 | 0.000 | 0.000 | 0.000 |
| 407 | B | 479 | ARG | 1 | 0.813 | 0.890 | 53.480 | 6.015 | 6.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 408 | B | 480 | SER | 0 | 0.025 | 0.020 | 56.336 | 0.114 | 0.114 | 0.000 | 0.000 | 0.000 | 0.000 |
| 409 | B | 481 | LEU | 0 | -0.052 | -0.019 | 56.911 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 410 | B | 482 | PRO | 0 | -0.004 | -0.013 | 58.640 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 411 | B | 483 | GLY | 0 | -0.002 | 0.015 | 61.505 | 0.083 | 0.083 | 0.000 | 0.000 | 0.000 | 0.000 |
| 412 | B | 484 | ILE | 0 | -0.027 | -0.019 | 56.004 | 0.033 | 0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 413 | B | 485 | ALA | 0 | 0.013 | 0.018 | 60.149 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 414 | B | 486 | LYS | 1 | 0.940 | 0.957 | 61.769 | 4.763 | 4.763 | 0.000 | 0.000 | 0.000 | 0.000 |
| 415 | B | 487 | ASP | -1 | -0.918 | -0.950 | 60.909 | -5.264 | -5.264 | 0.000 | 0.000 | 0.000 | 0.000 |
| 416 | B | 488 | ARG | 1 | 0.954 | 0.980 | 52.401 | 5.921 | 5.921 | 0.000 | 0.000 | 0.000 | 0.000 |
| 417 | B | 489 | GLY | 0 | -0.031 | -0.005 | 59.834 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 418 | B | 490 | PHE | 0 | -0.088 | -0.051 | 55.785 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 419 | B | 491 | GLU | -1 | -0.847 | -0.909 | 61.542 | -4.783 | -4.783 | 0.000 | 0.000 | 0.000 | 0.000 |
| 420 | B | 492 | GLN | 0 | 0.003 | 0.014 | 62.643 | -0.042 | -0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 421 | B | 493 | PRO | 0 | 0.004 | 0.000 | 61.136 | 0.002 | 0.002 | 0.000 | 0.000 | 0.000 | 0.000 |
| 422 | B | 494 | ASP | -1 | -0.831 | -0.893 | 63.015 | -4.849 | -4.849 | 0.000 | 0.000 | 0.000 | 0.000 |
| 423 | B | 495 | ILE | 0 | -0.041 | -0.028 | 59.365 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 424 | B | 496 | ILE | 0 | -0.001 | 0.005 | 58.463 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 425 | B | 497 | VAL | 0 | 0.007 | -0.002 | 53.773 | 0.032 | 0.032 | 0.000 | 0.000 | 0.000 | 0.000 |
| 426 | B | 498 | SER | 0 | 0.007 | 0.005 | 52.800 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 427 | B | 499 | GLU | -1 | -0.820 | -0.891 | 47.266 | -6.730 | -6.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 428 | B | 500 | LEU | 0 | 0.016 | 0.011 | 49.242 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 429 | B | 501 | LEU | 0 | 0.016 | 0.010 | 50.321 | 0.109 | 0.109 | 0.000 | 0.000 | 0.000 | 0.000 |
| 430 | B | 502 | GLY | 0 | 0.078 | 0.055 | 48.136 | -0.144 | -0.144 | 0.000 | 0.000 | 0.000 | 0.000 |
| 431 | B | 503 | SER | 0 | -0.046 | -0.058 | 46.592 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 432 | B | 504 | PHE | 0 | -0.061 | -0.024 | 49.263 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 433 | B | 505 | GLY | 0 | 0.043 | 0.022 | 52.314 | 0.136 | 0.136 | 0.000 | 0.000 | 0.000 | 0.000 |
| 434 | B | 506 | ASP | -1 | -0.815 | -0.892 | 53.338 | -5.683 | -5.683 | 0.000 | 0.000 | 0.000 | 0.000 |
| 435 | B | 507 | ASN | 0 | 0.026 | 0.008 | 48.673 | 0.058 | 0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 436 | B | 508 | GLU | -1 | -0.873 | -0.953 | 46.732 | -6.894 | -6.894 | 0.000 | 0.000 | 0.000 | 0.000 |
| 437 | B | 509 | LEU | 0 | -0.012 | -0.007 | 50.642 | -0.016 | -0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 438 | B | 510 | SER | 0 | 0.051 | 0.027 | 53.821 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 439 | B | 511 | PRO | 0 | -0.066 | -0.026 | 55.138 | 0.045 | 0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 440 | B | 512 | GLU | -1 | -0.682 | -0.830 | 56.559 | -5.467 | -5.467 | 0.000 | 0.000 | 0.000 | 0.000 |
| 441 | B | 513 | CYS | 0 | -0.086 | -0.050 | 54.453 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 442 | B | 514 | LEU | 0 | 0.003 | 0.004 | 56.032 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 443 | B | 515 | ASP | -1 | -0.792 | -0.873 | 58.864 | -5.050 | -5.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 444 | B | 516 | GLY | 0 | -0.009 | -0.003 | 59.433 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 445 | B | 517 | VAL | 0 | -0.010 | -0.015 | 57.392 | 0.016 | 0.016 | 0.000 | 0.000 | 0.000 | 0.000 |
| 446 | B | 518 | THR | 0 | -0.023 | -0.035 | 60.414 | 0.072 | 0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 447 | B | 519 | GLY | 0 | -0.008 | -0.002 | 63.941 | 0.075 | 0.075 | 0.000 | 0.000 | 0.000 | 0.000 |
| 448 | B | 520 | PHE | 0 | -0.008 | -0.014 | 60.752 | 0.043 | 0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 449 | B | 521 | LEU | 0 | -0.031 | 0.009 | 62.244 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 450 | B | 522 | LYS | 1 | 0.827 | 0.921 | 66.131 | 4.856 | 4.856 | 0.000 | 0.000 | 0.000 | 0.000 |
| 451 | B | 523 | PRO | 0 | 0.008 | -0.008 | 68.617 | -0.033 | -0.033 | 0.000 | 0.000 | 0.000 | 0.000 |
| 452 | B | 524 | THR | 0 | -0.024 | -0.015 | 68.690 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 453 | B | 525 | THR | 0 | -0.055 | -0.026 | 63.568 | -0.014 | -0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 454 | B | 526 | ILE | 0 | -0.028 | -0.006 | 62.156 | 0.019 | 0.019 | 0.000 | 0.000 | 0.000 | 0.000 |
| 455 | B | 527 | SER | 0 | 0.004 | -0.018 | 60.029 | -0.086 | -0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 456 | B | 528 | ILE | 0 | -0.071 | -0.011 | 56.494 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 457 | B | 529 | PRO | 0 | 0.045 | 0.012 | 55.563 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 458 | B | 530 | GLN | 0 | 0.037 | 0.037 | 58.470 | 0.030 | 0.030 | 0.000 | 0.000 | 0.000 | 0.000 |
| 459 | B | 531 | LYS | 1 | 0.868 | 0.928 | 60.961 | 4.923 | 4.923 | 0.000 | 0.000 | 0.000 | 0.000 |
| 460 | B | 532 | TYR | 0 | 0.016 | 0.016 | 57.545 | -0.092 | -0.092 | 0.000 | 0.000 | 0.000 | 0.000 |
| 461 | B | 533 | THR | 0 | -0.051 | -0.033 | 59.273 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 462 | B | 534 | SER | 0 | 0.064 | 0.044 | 56.968 | -0.046 | -0.046 | 0.000 | 0.000 | 0.000 | 0.000 |
| 463 | B | 535 | TYR | 0 | -0.010 | -0.011 | 56.978 | 0.129 | 0.129 | 0.000 | 0.000 | 0.000 | 0.000 |
| 464 | B | 536 | VAL | 0 | -0.006 | -0.002 | 56.537 | -0.127 | -0.127 | 0.000 | 0.000 | 0.000 | 0.000 |
| 465 | B | 537 | LYS | 1 | 0.976 | 0.982 | 55.332 | 5.737 | 5.737 | 0.000 | 0.000 | 0.000 | 0.000 |
| 466 | B | 538 | PRO | 0 | 0.022 | 0.024 | 56.302 | -0.118 | -0.118 | 0.000 | 0.000 | 0.000 | 0.000 |
| 467 | B | 539 | ILE | 0 | -0.019 | -0.002 | 51.274 | -0.020 | -0.020 | 0.000 | 0.000 | 0.000 | 0.000 |
| 468 | B | 540 | MET | 0 | 0.049 | 0.034 | 53.938 | 0.055 | 0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 469 | B | 541 | SER | 0 | -0.012 | -0.052 | 48.417 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 470 | B | 542 | THR | 0 | 0.051 | 0.037 | 49.770 | -0.048 | -0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 471 | B | 543 | HIS | 0 | 0.027 | 0.019 | 41.157 | 0.021 | 0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 472 | B | 544 | ILE | 0 | 0.019 | 0.015 | 44.292 | -0.140 | -0.140 | 0.000 | 0.000 | 0.000 | 0.000 |
| 473 | B | 545 | HIS | 0 | 0.045 | 0.032 | 46.388 | -0.055 | -0.055 | 0.000 | 0.000 | 0.000 | 0.000 |
| 474 | B | 546 | GLN | 0 | -0.014 | -0.023 | 45.361 | 0.093 | 0.093 | 0.000 | 0.000 | 0.000 | 0.000 |
| 475 | B | 547 | THR | 0 | -0.045 | -0.037 | 40.768 | -0.141 | -0.141 | 0.000 | 0.000 | 0.000 | 0.000 |
| 476 | B | 548 | ILE | 0 | 0.005 | 0.010 | 42.850 | -0.117 | -0.117 | 0.000 | 0.000 | 0.000 | 0.000 |
| 477 | B | 549 | LYS | 1 | 0.877 | 0.916 | 45.060 | 6.015 | 6.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 478 | B | 550 | ALA | 0 | -0.034 | -0.016 | 42.415 | 0.015 | 0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 479 | B | 551 | GLN | 0 | -0.053 | -0.022 | 40.648 | -0.312 | -0.312 | 0.000 | 0.000 | 0.000 | 0.000 |
| 480 | B | 552 | SER | 0 | 0.000 | -0.003 | 38.722 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 481 | B | 553 | ILE | 0 | -0.002 | 0.004 | 38.029 | -0.192 | -0.192 | 0.000 | 0.000 | 0.000 | 0.000 |
| 482 | B | 554 | PRO | 0 | -0.001 | 0.008 | 33.269 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 483 | B | 555 | TYR | 0 | 0.084 | 0.025 | 33.080 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 484 | B | 556 | LEU | 0 | 0.010 | -0.003 | 28.163 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 485 | B | 557 | SER | 0 | -0.023 | -0.015 | 32.666 | -0.211 | -0.211 | 0.000 | 0.000 | 0.000 | 0.000 |
| 486 | B | 558 | ARG | 1 | 0.793 | 0.893 | 35.387 | 8.154 | 8.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 487 | B | 559 | ALA | 0 | 0.024 | 0.013 | 37.665 | 0.243 | 0.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 488 | B | 560 | ILE | 0 | -0.027 | 0.002 | 34.960 | -0.015 | -0.015 | 0.000 | 0.000 | 0.000 | 0.000 |
| 489 | B | 561 | PRO | 0 | 0.010 | -0.007 | 38.993 | 0.160 | 0.160 | 0.000 | 0.000 | 0.000 | 0.000 |
| 490 | B | 562 | SER | 0 | -0.061 | -0.017 | 42.471 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 491 | B | 563 | HIS | 0 | -0.019 | -0.016 | 41.537 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 492 | B | 564 | GLY | 0 | 0.057 | 0.055 | 46.414 | 0.111 | 0.111 | 0.000 | 0.000 | 0.000 | 0.000 |
| 493 | B | 565 | ARG | 1 | 0.791 | 0.858 | 49.524 | 5.508 | 5.508 | 0.000 | 0.000 | 0.000 | 0.000 |
| 494 | B | 566 | GLY | 0 | -0.026 | 0.006 | 49.358 | 0.009 | 0.009 | 0.000 | 0.000 | 0.000 | 0.000 |
| 495 | B | 567 | GLU | -1 | -0.914 | -0.958 | 45.948 | -6.684 | -6.684 | 0.000 | 0.000 | 0.000 | 0.000 |
| 496 | B | 568 | PRO | 0 | -0.036 | -0.026 | 41.716 | 0.062 | 0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 497 | B | 569 | GLU | -1 | -0.838 | -0.913 | 44.351 | -6.434 | -6.434 | 0.000 | 0.000 | 0.000 | 0.000 |
| 498 | B | 570 | LEU | 0 | -0.042 | -0.030 | 42.248 | -0.203 | -0.203 | 0.000 | 0.000 | 0.000 | 0.000 |
| 499 | B | 571 | ASP | -1 | -0.779 | -0.878 | 42.089 | -7.436 | -7.436 | 0.000 | 0.000 | 0.000 | 0.000 |
| 500 | B | 572 | GLU | -1 | -0.930 | -0.978 | 45.193 | -6.945 | -6.945 | 0.000 | 0.000 | 0.000 | 0.000 |
| 501 | B | 573 | ASP | -1 | -0.926 | -0.946 | 40.730 | -7.564 | -7.564 | 0.000 | 0.000 | 0.000 | 0.000 |
| 502 | B | 574 | GLU | -1 | -0.929 | -0.965 | 41.080 | -7.292 | -7.292 | 0.000 | 0.000 | 0.000 | 0.000 |
| 503 | B | 575 | MET | 0 | -0.091 | -0.022 | 35.093 | -0.309 | -0.309 | 0.000 | 0.000 | 0.000 | 0.000 |
| 504 | B | 576 | TRP | 0 | 0.011 | 0.004 | 37.835 | 0.235 | 0.235 | 0.000 | 0.000 | 0.000 | 0.000 |
| 505 | B | 577 | ILE | 0 | -0.019 | -0.014 | 39.811 | -0.169 | -0.169 | 0.000 | 0.000 | 0.000 | 0.000 |
| 506 | B | 578 | GLN | 0 | 0.000 | 0.012 | 42.102 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 507 | B | 579 | LYS | 1 | 0.842 | 0.919 | 43.821 | 6.446 | 6.446 | 0.000 | 0.000 | 0.000 | 0.000 |
| 508 | B | 580 | TYR | 0 | 0.040 | 0.015 | 42.336 | 0.050 | 0.050 | 0.000 | 0.000 | 0.000 | 0.000 |
| 509 | B | 581 | PRO | 0 | -0.003 | 0.005 | 48.605 | 0.029 | 0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 510 | B | 582 | GLN | 0 | 0.014 | 0.009 | 50.524 | 0.064 | 0.064 | 0.000 | 0.000 | 0.000 | 0.000 |
| 511 | B | 583 | GLY | 0 | -0.006 | -0.002 | 50.318 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 512 | B | 584 | HIS | 0 | 0.049 | 0.005 | 43.759 | 0.143 | 0.143 | 0.000 | 0.000 | 0.000 | 0.000 |
| 513 | B | 585 | VAL | 0 | 0.028 | 0.014 | 47.412 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 514 | B | 586 | ARG | 1 | 0.926 | 0.974 | 49.084 | 5.730 | 5.730 | 0.000 | 0.000 | 0.000 | 0.000 |
| 515 | B | 587 | ASN | 0 | 0.024 | 0.002 | 45.012 | 0.090 | 0.090 | 0.000 | 0.000 | 0.000 | 0.000 |
| 516 | B | 588 | ASN | 0 | -0.051 | -0.026 | 44.275 | -0.035 | -0.035 | 0.000 | 0.000 | 0.000 | 0.000 |
| 517 | B | 589 | MET | 0 | -0.036 | 0.004 | 47.204 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 518 | B | 590 | ASP | -1 | -0.784 | -0.844 | 50.508 | -5.678 | -5.678 | 0.000 | 0.000 | 0.000 | 0.000 |
| 519 | B | 591 | GLN | 0 | -0.002 | -0.016 | 45.806 | -0.078 | -0.078 | 0.000 | 0.000 | 0.000 | 0.000 |
| 520 | B | 592 | ILE | 0 | -0.040 | -0.003 | 49.301 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 521 | B | 593 | TYR | 0 | -0.020 | -0.021 | 43.676 | -0.195 | -0.195 | 0.000 | 0.000 | 0.000 | 0.000 |
| 522 | B | 594 | VAL | 0 | 0.014 | 0.005 | 42.598 | 0.175 | 0.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 523 | B | 595 | VAL | 0 | -0.018 | -0.020 | 42.581 | -0.193 | -0.193 | 0.000 | 0.000 | 0.000 | 0.000 |
| 524 | B | 596 | TYR | 0 | 0.014 | 0.020 | 40.769 | 0.181 | 0.181 | 0.000 | 0.000 | 0.000 | 0.000 |
| 525 | B | 597 | LEU | 0 | -0.034 | -0.016 | 43.314 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 526 | B | 598 | SER | 0 | 0.022 | 0.015 | 42.562 | 0.086 | 0.086 | 0.000 | 0.000 | 0.000 | 0.000 |
| 527 | B | 599 | LYS | 1 | 0.942 | 0.960 | 42.053 | 7.243 | 7.243 | 0.000 | 0.000 | 0.000 | 0.000 |
| 528 | B | 600 | TYR | 0 | -0.024 | 0.003 | 46.659 | 0.073 | 0.073 | 0.000 | 0.000 | 0.000 | 0.000 |
| 529 | B | 601 | ILE | 0 | 0.056 | 0.037 | 50.167 | -0.003 | -0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 530 | B | 602 | PRO | 0 | -0.001 | -0.002 | 53.837 | 0.007 | 0.007 | 0.000 | 0.000 | 0.000 | 0.000 |
| 531 | B | 603 | LEU | 0 | -0.037 | -0.031 | 56.230 | 0.060 | 0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 532 | B | 604 | ALA | 0 | 0.027 | 0.015 | 59.235 | 0.107 | 0.107 | 0.000 | 0.000 | 0.000 | 0.000 |
| 533 | B | 605 | GLU | -1 | -0.951 | -0.978 | 59.403 | -5.422 | -5.422 | 0.000 | 0.000 | 0.000 | 0.000 |
| 534 | B | 606 | THR | 0 | -0.059 | -0.029 | 60.557 | -0.013 | -0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 535 | B | 607 | THR | 0 | -0.062 | -0.051 | 57.759 | 0.026 | 0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 536 | B | 608 | LYS | 1 | 0.887 | 0.950 | 60.677 | 4.888 | 4.888 | 0.000 | 0.000 | 0.000 | 0.000 |
| 537 | B | 609 | PRO | 0 | 0.029 | 0.019 | 61.411 | -0.091 | -0.091 | 0.000 | 0.000 | 0.000 | 0.000 |
| 538 | B | 610 | VAL | 0 | -0.027 | -0.023 | 59.149 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 539 | B | 611 | PHE | 0 | -0.001 | 0.007 | 59.565 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 540 | B | 612 | THR | 0 | -0.031 | -0.019 | 61.150 | -0.062 | -0.062 | 0.000 | 0.000 | 0.000 | 0.000 |
| 541 | B | 613 | PHE | 0 | 0.026 | 0.012 | 59.825 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 542 | B | 614 | GLU | -1 | -0.855 | -0.932 | 62.577 | -4.864 | -4.864 | 0.000 | 0.000 | 0.000 | 0.000 |
| 543 | B | 615 | HIS | 0 | -0.005 | 0.018 | 59.930 | 0.038 | 0.038 | 0.000 | 0.000 | 0.000 | 0.000 |
| 544 | B | 616 | PRO | 0 | 0.004 | -0.025 | 63.388 | -0.004 | -0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 545 | B | 617 | ASN | 0 | 0.051 | 0.058 | 64.011 | 0.179 | 0.179 | 0.000 | 0.000 | 0.000 | 0.000 |
| 546 | B | 618 | PHE | 0 | -0.017 | -0.024 | 65.892 | 0.025 | 0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 547 | B | 619 | MET | 0 | -0.055 | -0.031 | 68.879 | 0.034 | 0.034 | 0.000 | 0.000 | 0.000 | 0.000 |
| 548 | B | 620 | ASN | 0 | -0.059 | -0.023 | 66.187 | -0.029 | -0.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 549 | B | 621 | SER | 0 | -0.046 | -0.024 | 67.328 | 0.024 | 0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 550 | B | 622 | SER | 0 | 0.058 | 0.018 | 66.220 | -0.098 | -0.098 | 0.000 | 0.000 | 0.000 | 0.000 |
| 551 | B | 623 | ASN | 0 | 0.008 | -0.029 | 61.098 | 0.031 | 0.031 | 0.000 | 0.000 | 0.000 | 0.000 |
| 552 | B | 624 | GLU | -1 | -0.911 | -0.942 | 62.088 | -5.023 | -5.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 553 | B | 625 | ARG | 1 | 0.774 | 0.883 | 63.238 | 5.029 | 5.029 | 0.000 | 0.000 | 0.000 | 0.000 |
| 554 | B | 626 | SER | 0 | -0.029 | -0.034 | 64.151 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 555 | B | 627 | ASP | -1 | -0.863 | -0.925 | 64.851 | -4.722 | -4.722 | 0.000 | 0.000 | 0.000 | 0.000 |
| 556 | B | 628 | SER | 0 | -0.065 | -0.055 | 65.447 | -0.060 | -0.060 | 0.000 | 0.000 | 0.000 | 0.000 |
| 557 | B | 629 | ILE | 0 | -0.014 | 0.000 | 62.370 | 0.051 | 0.051 | 0.000 | 0.000 | 0.000 | 0.000 |
| 558 | B | 630 | GLU | -1 | -0.819 | -0.873 | 65.407 | -4.650 | -4.650 | 0.000 | 0.000 | 0.000 | 0.000 |
| 559 | B | 631 | PHE | 0 | -0.023 | -0.031 | 61.557 | -0.017 | -0.017 | 0.000 | 0.000 | 0.000 | 0.000 |
| 560 | B | 632 | VAL | 0 | -0.017 | -0.020 | 65.820 | 0.061 | 0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 561 | B | 633 | MET | 0 | -0.016 | 0.006 | 62.844 | -0.089 | -0.089 | 0.000 | 0.000 | 0.000 | 0.000 |
| 562 | B | 634 | ASP | -1 | -0.853 | -0.918 | 63.626 | -4.928 | -4.928 | 0.000 | 0.000 | 0.000 | 0.000 |
| 563 | B | 635 | ARG | 1 | 0.937 | 0.956 | 60.054 | 5.191 | 5.191 | 0.000 | 0.000 | 0.000 | 0.000 |
| 564 | B | 636 | ASN | 0 | -0.050 | -0.016 | 63.130 | 0.028 | 0.028 | 0.000 | 0.000 | 0.000 | 0.000 |
| 565 | B | 637 | ALA | 0 | -0.014 | -0.014 | 58.671 | -0.074 | -0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 566 | B | 638 | ASP | -1 | -0.796 | -0.867 | 56.320 | -5.367 | -5.367 | 0.000 | 0.000 | 0.000 | 0.000 |
| 567 | B | 639 | LEU | 0 | -0.015 | 0.000 | 56.233 | -0.099 | -0.099 | 0.000 | 0.000 | 0.000 | 0.000 |
| 568 | B | 640 | MET | 0 | -0.052 | -0.020 | 49.750 | 0.042 | 0.042 | 0.000 | 0.000 | 0.000 | 0.000 |
| 569 | B | 641 | GLY | 0 | 0.045 | 0.026 | 53.861 | -0.057 | -0.057 | 0.000 | 0.000 | 0.000 | 0.000 |
| 570 | B | 642 | PHE | 0 | 0.001 | -0.010 | 54.457 | 0.074 | 0.074 | 0.000 | 0.000 | 0.000 | 0.000 |
| 571 | B | 643 | ALA | 0 | 0.000 | 0.015 | 52.004 | -0.123 | -0.123 | 0.000 | 0.000 | 0.000 | 0.000 |
| 572 | B | 644 | GLY | 0 | 0.014 | -0.010 | 51.939 | 0.154 | 0.154 | 0.000 | 0.000 | 0.000 | 0.000 |
| 573 | B | 645 | TYR | 0 | -0.019 | -0.022 | 51.700 | -0.108 | -0.108 | 0.000 | 0.000 | 0.000 | 0.000 |
| 574 | B | 646 | PHE | 0 | 0.031 | 0.015 | 50.423 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 575 | B | 647 | ASP | -1 | -0.838 | -0.906 | 55.141 | -5.390 | -5.390 | 0.000 | 0.000 | 0.000 | 0.000 |
| 576 | B | 648 | LEU | 0 | 0.043 | 0.008 | 53.795 | 0.018 | 0.018 | 0.000 | 0.000 | 0.000 | 0.000 |
| 577 | B | 649 | GLN | 0 | -0.048 | -0.021 | 57.617 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 578 | B | 650 | LEU | 0 | -0.006 | -0.004 | 54.482 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 579 | B | 651 | TYR | 0 | 0.057 | -0.007 | 58.772 | 0.070 | 0.070 | 0.000 | 0.000 | 0.000 | 0.000 |
| 580 | B | 652 | LYS | 1 | 0.830 | 0.902 | 62.091 | 4.750 | 4.750 | 0.000 | 0.000 | 0.000 | 0.000 |
| 581 | B | 653 | THR | 0 | -0.009 | 0.010 | 63.381 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 582 | B | 654 | VAL | 0 | 0.020 | 0.027 | 58.573 | -0.036 | -0.036 | 0.000 | 0.000 | 0.000 | 0.000 |
| 583 | B | 655 | MET | 0 | 0.021 | 0.002 | 57.922 | 0.040 | 0.040 | 0.000 | 0.000 | 0.000 | 0.000 |
| 584 | B | 656 | LEU | 0 | -0.010 | 0.015 | 51.250 | -0.047 | -0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 585 | B | 657 | SER | 0 | 0.001 | -0.003 | 54.099 | 0.065 | 0.065 | 0.000 | 0.000 | 0.000 | 0.000 |
| 586 | B | 658 | ILE | 0 | 0.010 | 0.013 | 48.629 | -0.072 | -0.072 | 0.000 | 0.000 | 0.000 | 0.000 |
| 587 | B | 659 | GLU | -1 | -0.751 | -0.844 | 52.313 | -5.475 | -5.475 | 0.000 | 0.000 | 0.000 | 0.000 |
| 588 | B | 660 | PRO | 0 | -0.064 | -0.036 | 54.123 | -0.025 | -0.025 | 0.000 | 0.000 | 0.000 | 0.000 |
| 589 | B | 661 | SER | 0 | -0.070 | -0.032 | 55.202 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 590 | B | 662 | THR | 0 | 0.018 | -0.002 | 57.602 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 591 | B | 663 | HIS | 1 | 0.836 | 0.950 | 48.482 | 6.241 | 6.241 | 0.000 | 0.000 | 0.000 | 0.000 |
| 592 | B | 664 | THR | 0 | 0.048 | 0.004 | 51.151 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 593 | B | 665 | PRO | 0 | 0.020 | 0.009 | 50.716 | -0.124 | -0.124 | 0.000 | 0.000 | 0.000 | 0.000 |
| 594 | B | 666 | GLY | 0 | -0.025 | -0.030 | 46.574 | -0.021 | -0.021 | 0.000 | 0.000 | 0.000 | 0.000 |
| 595 | B | 667 | MET | 0 | -0.064 | -0.012 | 45.295 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 596 | B | 668 | VAL | 0 | -0.048 | -0.032 | 40.076 | 0.003 | 0.003 | 0.000 | 0.000 | 0.000 | 0.000 |
| 597 | B | 669 | SER | 0 | -0.024 | -0.014 | 43.071 | -0.097 | -0.097 | 0.000 | 0.000 | 0.000 | 0.000 |
| 598 | B | 670 | TRP | 0 | 0.013 | 0.014 | 44.417 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 599 | B | 671 | PHE | 0 | -0.009 | 0.001 | 39.636 | 0.068 | 0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 600 | B | 672 | PRO | 0 | 0.007 | 0.002 | 45.311 | 0.049 | 0.049 | 0.000 | 0.000 | 0.000 | 0.000 |
| 601 | B | 673 | ALA | 0 | 0.065 | 0.040 | 47.174 | -0.134 | -0.134 | 0.000 | 0.000 | 0.000 | 0.000 |
| 602 | B | 674 | VAL | 0 | -0.067 | -0.039 | 47.670 | 0.077 | 0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 603 | B | 675 | ILE | 0 | 0.050 | 0.028 | 50.012 | -0.058 | -0.058 | 0.000 | 0.000 | 0.000 | 0.000 |
| 604 | B | 676 | PRO | 0 | -0.008 | 0.007 | 49.785 | 0.104 | 0.104 | 0.000 | 0.000 | 0.000 | 0.000 |
| 605 | B | 677 | LEU | 0 | 0.022 | 0.010 | 52.596 | 0.088 | 0.088 | 0.000 | 0.000 | 0.000 | 0.000 |
| 606 | B | 678 | ARG | 1 | 0.791 | 0.864 | 53.654 | 5.498 | 5.498 | 0.000 | 0.000 | 0.000 | 0.000 |
| 607 | B | 679 | ASP | -1 | -0.915 | -0.960 | 53.559 | -5.828 | -5.828 | 0.000 | 0.000 | 0.000 | 0.000 |
| 608 | B | 680 | GLN | 0 | -0.038 | -0.021 | 52.552 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 609 | B | 681 | LEU | 0 | 0.036 | 0.028 | 56.237 | 0.082 | 0.082 | 0.000 | 0.000 | 0.000 | 0.000 |
| 610 | B | 682 | ARG | 1 | 0.844 | 0.896 | 58.832 | 5.253 | 5.253 | 0.000 | 0.000 | 0.000 | 0.000 |
| 611 | B | 683 | VAL | 0 | -0.060 | -0.021 | 61.033 | 0.095 | 0.095 | 0.000 | 0.000 | 0.000 | 0.000 |
| 612 | B | 684 | GLY | 0 | 0.064 | 0.015 | 63.665 | -0.045 | -0.045 | 0.000 | 0.000 | 0.000 | 0.000 |
| 613 | B | 685 | GLU | -1 | -0.949 | -0.967 | 66.281 | -4.585 | -4.585 | 0.000 | 0.000 | 0.000 | 0.000 |
| 614 | B | 686 | GLY | 0 | -0.027 | -0.019 | 68.651 | 0.066 | 0.066 | 0.000 | 0.000 | 0.000 | 0.000 |
| 615 | B | 687 | ASP | -1 | -0.841 | -0.919 | 66.752 | -4.674 | -4.674 | 0.000 | 0.000 | 0.000 | 0.000 |
| 616 | B | 688 | ARG | 1 | 0.855 | 0.919 | 67.573 | 4.293 | 4.293 | 0.000 | 0.000 | 0.000 | 0.000 |
| 617 | B | 689 | ILE | 0 | -0.028 | -0.027 | 62.407 | -0.008 | -0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 618 | B | 690 | SER | 0 | 0.006 | -0.022 | 65.873 | 0.001 | 0.001 | 0.000 | 0.000 | 0.000 | 0.000 |
| 619 | B | 691 | LEU | 0 | -0.046 | -0.018 | 59.191 | -0.024 | -0.024 | 0.000 | 0.000 | 0.000 | 0.000 |
| 620 | B | 692 | LYS | 1 | 0.854 | 0.928 | 63.301 | 4.635 | 4.635 | 0.000 | 0.000 | 0.000 | 0.000 |
| 621 | B | 693 | ILE | 0 | 0.021 | -0.008 | 58.730 | -0.096 | -0.096 | 0.000 | 0.000 | 0.000 | 0.000 |
| 622 | B | 694 | ASP | -1 | -0.823 | -0.888 | 61.540 | -4.861 | -4.861 | 0.000 | 0.000 | 0.000 | 0.000 |
| 623 | B | 695 | ARG | 1 | 0.706 | 0.829 | 56.241 | 5.412 | 5.412 | 0.000 | 0.000 | 0.000 | 0.000 |
| 624 | B | 696 | LYS | 1 | 0.866 | 0.925 | 59.841 | 5.151 | 5.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 625 | B | 697 | VAL | 0 | -0.001 | -0.008 | 59.292 | -0.119 | -0.119 | 0.000 | 0.000 | 0.000 | 0.000 |
| 626 | B | 698 | ASP | -1 | -0.787 | -0.856 | 57.988 | -5.373 | -5.373 | 0.000 | 0.000 | 0.000 | 0.000 |
| 627 | B | 699 | ASN | 0 | -0.056 | -0.040 | 59.780 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 628 | B | 700 | THR | 0 | -0.009 | -0.015 | 54.891 | -0.061 | -0.061 | 0.000 | 0.000 | 0.000 | 0.000 |
| 629 | B | 701 | GLY | 0 | 0.043 | 0.021 | 54.214 | -0.151 | -0.151 | 0.000 | 0.000 | 0.000 | 0.000 |
| 630 | B | 702 | VAL | 0 | -0.013 | 0.015 | 54.591 | 0.137 | 0.137 | 0.000 | 0.000 | 0.000 | 0.000 |
| 631 | B | 703 | TRP | 0 | -0.057 | -0.047 | 54.483 | -0.148 | -0.148 | 0.000 | 0.000 | 0.000 | 0.000 |
| 632 | B | 704 | TYR | 0 | -0.002 | -0.028 | 53.043 | 0.047 | 0.047 | 0.000 | 0.000 | 0.000 | 0.000 |
| 633 | B | 705 | GLU | -1 | -0.759 | -0.839 | 56.651 | -5.270 | -5.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 634 | B | 706 | TRP | 0 | -0.013 | -0.013 | 52.541 | 0.067 | 0.067 | 0.000 | 0.000 | 0.000 | 0.000 |
| 635 | B | 707 | HIS | 0 | -0.049 | -0.031 | 59.653 | 0.005 | 0.005 | 0.000 | 0.000 | 0.000 | 0.000 |
| 636 | B | 708 | VAL | 0 | 0.034 | 0.014 | 60.822 | 0.008 | 0.008 | 0.000 | 0.000 | 0.000 | 0.000 |
| 637 | B | 709 | GLU | -1 | -0.824 | -0.882 | 63.412 | -4.516 | -4.516 | 0.000 | 0.000 | 0.000 | 0.000 |
| 638 | B | 710 | LYS | 1 | 0.790 | 0.876 | 64.840 | 4.787 | 4.787 | 0.000 | 0.000 | 0.000 | 0.000 |
| 639 | B | 711 | LYS | 1 | 0.862 | 0.930 | 67.427 | 4.486 | 4.486 | 0.000 | 0.000 | 0.000 | 0.000 |
| 640 | B | 712 | LYS | 1 | 1.021 | 1.026 | 70.525 | 4.421 | 4.421 | 0.000 | 0.000 | 0.000 | 0.000 |
| 641 | B | 713 | THR | 0 | 0.061 | 0.037 | 72.133 | 0.053 | 0.053 | 0.000 | 0.000 | 0.000 | 0.000 |
| 642 | B | 714 | ASN | 0 | -0.031 | -0.016 | 74.913 | 0.004 | 0.004 | 0.000 | 0.000 | 0.000 | 0.000 |
| 643 | B | 715 | GLY | 0 | -0.022 | -0.013 | 76.032 | 0.044 | 0.044 | 0.000 | 0.000 | 0.000 | 0.000 |
| 644 | B | 716 | GLU | -1 | -0.934 | -0.978 | 73.624 | -4.275 | -4.275 | 0.000 | 0.000 | 0.000 | 0.000 |
| 645 | B | 717 | SER | 0 | 0.005 | -0.003 | 71.643 | -0.056 | -0.056 | 0.000 | 0.000 | 0.000 | 0.000 |
| 646 | B | 718 | VAL | 0 | -0.021 | 0.008 | 66.878 | 0.014 | 0.014 | 0.000 | 0.000 | 0.000 | 0.000 |
| 647 | B | 719 | SER | 0 | 0.021 | 0.004 | 66.431 | 0.011 | 0.011 | 0.000 | 0.000 | 0.000 | 0.000 |
| 648 | B | 720 | THR | 0 | -0.007 | 0.001 | 60.674 | 0.013 | 0.013 | 0.000 | 0.000 | 0.000 | 0.000 |
| 649 | B | 721 | PRO | 0 | 0.001 | -0.007 | 59.915 | 0.048 | 0.048 | 0.000 | 0.000 | 0.000 | 0.000 |
| 650 | B | 722 | ILE | 0 | 0.031 | 0.016 | 60.483 | -0.068 | -0.068 | 0.000 | 0.000 | 0.000 | 0.000 |
| 651 | B | 723 | GLN | 0 | -0.053 | -0.035 | 54.510 | 0.023 | 0.023 | 0.000 | 0.000 | 0.000 | 0.000 |
| 652 | B | 724 | ASN | 0 | -0.028 | -0.033 | 53.795 | -0.026 | -0.026 | 0.000 | 0.000 | 0.000 | 0.000 |
| 653 | B | 725 | PRO | 0 | 0.008 | 0.021 | 55.757 | 0.037 | 0.037 | 0.000 | 0.000 | 0.000 | 0.000 |
| 654 | B | 726 | ASN | 0 | 0.014 | -0.020 | 57.448 | -0.077 | -0.077 | 0.000 | 0.000 | 0.000 | 0.000 |
| 655 | B | 727 | GLY | 0 | 0.060 | 0.049 | 54.798 | -0.043 | -0.043 | 0.000 | 0.000 | 0.000 | 0.000 |
| 656 | B | 728 | GLU | -1 | -0.935 | -0.982 | 53.146 | -5.855 | -5.855 | 0.000 | 0.000 | 0.000 | 0.000 |
| 657 | B | 729 | SER | 0 | -0.041 | -0.020 | 50.161 | -0.128 | -0.128 | 0.000 | 0.000 | 0.000 | 0.000 |
| 658 | B | 730 | TYR | 0 | 0.002 | -0.020 | 46.953 | -0.116 | -0.116 | 0.000 | 0.000 | 0.000 | 0.000 |
| 659 | B | 731 | TYR | 0 | -0.027 | -0.021 | 50.230 | 0.186 | 0.186 | 0.000 | 0.000 | 0.000 | 0.000 |
| 660 | B | 732 | MET | 0 | -0.006 | 0.027 | 50.172 | -0.125 | -0.125 | 0.000 | 0.000 | 0.000 | 0.000 |
| 661 | B | 733 | ARG | 1 | 0.883 | 0.941 | 47.906 | 6.634 | 6.634 | 0.000 | 0.000 | 0.000 | 0.000 |
| 662 | B | 734 | MET | -1 | -0.891 | -0.910 | 50.529 | -6.126 | -6.126 | 0.000 | 0.000 | 0.000 | 0.000 |