Table 1.
The changes of binding free energy of substituted single residue of antigens to HLA
| No. | Before Residue Replacement-Position-After Residue Replacement | Peptide Sequences | The DELTA TOTAL of Substituted Single Residue of antigens to HLA (KJ/mol) | The Differences (KJ/mol) | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
|
| ||||||||||||
| P1 | P2 | P3 | P4 | P5 | P6 | P7 | P8 | P9 | ||||
| 1 | original | CYSLYGTTL | 5.9309 | -8.7640 | -1.6174 | -2.1732 | -2.5158 | 0.1959 | -0.4175 | -3.6951 | -5.4867 | 0.0000 |
| 2 | L4Y | CYSYYGTTL | -0.2632 | -8.8577 | 0.3157 | -3.3426 | -2.8036 | -0.0163 | 0.0578 | -4.6806 | -5.7033 | 1.1694 |
| 3 | T7Y | CYSLYGYTL | 4.8652 | -8.9756 | -1.0187 | -2.5826 | -2.4468 | -0.0433 | -2.7629 | -4.7319 | -4.3043 | 2.3454 |
| 4 | C1H | HYSLYGTTL | 0.4254 | -8.1868 | -0.7750 | -2.0547 | -2.1632 | 0.2885 | 0.1072 | -3.6883 | -6.2592 | 5.5055 |
| 5 | S3H | CYHLYGTTL | 1.0184 | -6.8079 | -3.3624 | -3.6988 | -2.8751 | -0.2498 | 0.1688 | -3.2530 | -6.0484 | 1.7450 |
| 6 | L9F | CYSLYGTTF | 1.0007 | -8.9150 | -0.7760 | -2.9866 | -2.5017 | -0.2866 | 0.8682 | -3.2877 | -7.5637 | 2.0770 |
| 7 | Y2W | CWSLYGTTL | 3.2354 | -8.3368 | -1.6378 | -1.8361 | -3.2196 | 0.3185 | -0.4937 | -4.8172 | -4.6861 | -0.4272 |
| 8 | L9W | CYSLYGTTW | 1.6125 | -7.7263 | -1.1584 | -3.1694 | -3.2438 | -0.4225 | -1.1325 | -3.0775 | -6.2060 | 0.7193 |
| 9 | original | HYNIVTFCC | -0.7859 | -9.8423 | -3.0672 | -2.2803 | -2.1042 | -0.9871 | -5.6656 | -2.7745 | -2.2985 | 0.0000 |
| 10 | I4Y | HYNYVTFCC | -0.3811 | -8.5407 | -3.7383 | -1.2200 | -2.6761 | -5.2090 | -1.6483 | -3.7231 | -1.0485 | -1.0604 |
| 11 | V5Y | HYNIYTFCC | -0.1770 | -10.3851 | -3.4174 | -2.8924 | -1.9947 | -0.9672 | -3.7400 | -3.7613 | -2.6363 | -0.1095 |
| 12 | F7Y | HYNIVTYCC | -1.7153 | -9.0351 | -5.3494 | -3.6606 | -3.8570 | -1.0932 | -3.0295 | -2.6064 | -1.4157 | -2.6361 |
| 13 | N3H | HYHIVTFCC | 1.1653 | -8.7795 | -6.4182 | -2.7704 | -3.5859 | -1.2359 | -3.0658 | -3.6939 | -2.3773 | 3.3510 |
| 14 | C9F | HYNIVTFCF | -2.1514 | -8.3732 | -5.2364 | -2.9960 | -1.6362 | -1.3473 | -4.8609 | -3.2181 | -7.2989 | 5.0004 |
| 15 | Y2W | HWNIVTFCC | -1.3761 | -12.5799 | -3.1783 | -2.9493 | -3.3492 | -2.6466 | -4.3264 | -2.6591 | -1.6825 | 2.7375 |
| 16 | C9W | HYNIVTFCW | -2.5685 | -9.0940 | -2.8079 | -3.0197 | -2.1403 | -1.0694 | -3.8921 | -3.1293 | -5.6985 | 3.4000 |