# # Numerical data on adsorption free energies # material: id for material surface # adsorbate: id for the adsorbate (biomolecule) # DG_lower: lower estimate for the free energy # DG_upper: upper estimate for free energy # DG : average estimate for free energy (used in ML analysis) # # The columns are space-delimited # #material adsorbate DG_lower DG_upper DG funct. C_amorph-1 ALA -2.1835 -1.9863 -2.0836 C_amorph-1 ARG -22.5291 -21.5718 -22.0466 C_amorph-1 ASN -10.8124 -10.4200 -10.6146 C_amorph-1 ASP -4.2465 -3.9476 -4.0966 C_amorph-1 CHL -4.5994 -4.3243 -4.4610 C_amorph-1 CYM -2.8287 -2.5735 -2.6997 C_amorph-1 CYS -6.1316 -5.8299 -5.9798 C_amorph-1 DGL -25.5372 -24.5379 -25.0362 C_amorph-1 EST -17.2794 -16.8550 -17.0668 C_amorph-1 ETA -0.6281 -0.4635 -0.5452 C_amorph-1 GAN -16.0298 -15.2882 -15.6558 C_amorph-1 GLN -13.8889 -13.5000 -13.6932 C_amorph-1 GLU -7.7230 -7.2845 -7.5019 C_amorph-1 GLY -13.2036 -12.7374 -12.9696 C_amorph-1 HID -20.0403 -19.4351 -19.7367 C_amorph-1 HIE -20.3924 -19.5974 -19.9931 C_amorph-1 HIP -18.0656 -17.5809 -17.8224 C_amorph-1 ILE -14.4960 -13.9944 -14.2441 C_amorph-1 LEU -13.6614 -13.0390 -13.3479 C_amorph-1 LYS -10.9810 -10.5072 -10.7439 C_amorph-1 MET -15.5581 -14.8055 -15.1806 C_amorph-1 PHE -24.5112 -23.6329 -24.0710 C_amorph-1 PHO -11.7569 -11.0300 -11.3926 C_amorph-1 PRO -23.2373 -22.4586 -22.8479 C_amorph-1 SER -4.4097 -4.0273 -4.2162 C_amorph-1 THR -7.7089 -7.4461 -7.5764 C_amorph-1 TRP -33.3927 -32.3932 -32.8921 C_amorph-1 TYR -28.9441 -27.9029 -28.4224 C_amorph-1 VAL -9.6236 -9.1263 -9.3743 C_amorph-1 PRP -8.1571 -7.7740 -7.9639 C_amorph-1 BUT1 -11.8395 -11.3509 -11.5933 C_amorph-1 BUT2 -12.1370 -11.7013 -11.9170 C_amorph-2 ALA -2.5524 -2.3086 -2.4290 C_amorph-2 ARG -22.8600 -22.0010 -22.4293 C_amorph-2 ASN -11.9272 -11.4317 -11.6779 C_amorph-2 ASP -5.2423 -4.9063 -5.0739 C_amorph-2 CHL -4.9830 -4.6571 -4.8184 C_amorph-2 CYM -2.9842 -2.7321 -2.8575 C_amorph-2 CYS -6.6503 -6.3641 -6.5066 C_amorph-2 DGL -26.2511 -25.3824 -25.8152 C_amorph-2 EST -17.3240 -16.9691 -17.1464 C_amorph-2 ETA -0.7633 -0.6319 -0.6970 C_amorph-2 GAN -16.8092 -16.0457 -16.4256 C_amorph-2 GLN -15.2928 -14.7355 -15.0128 C_amorph-2 GLU -9.6753 -9.1837 -9.4290 C_amorph-2 GLY -13.7847 -13.1593 -13.4698 C_amorph-2 HID -20.3783 -19.7182 -20.0477 C_amorph-2 HIE -20.4852 -19.7064 -20.0939 C_amorph-2 HIP -18.2847 -17.9160 -18.1000 C_amorph-2 ILE -15.0762 -14.5264 -14.8004 C_amorph-2 LEU -15.9150 -15.5019 -15.7073 C_amorph-2 LYS -11.9272 -11.2250 -11.5741 C_amorph-2 MET -15.4598 -14.9860 -15.2228 C_amorph-2 PHE -23.0018 -22.1898 -22.5946 C_amorph-2 PHO -12.6440 -11.8888 -12.2632 C_amorph-2 PRO -24.1235 -23.5705 -23.8455 C_amorph-2 SER -4.6389 -4.3343 -4.4852 C_amorph-2 THR -8.5164 -8.0878 -8.3013 C_amorph-2 TRP -34.1907 -32.9195 -33.5545 C_amorph-2 TYR -29.1591 -28.1036 -28.6305 C_amorph-2 VAL -10.5855 -10.0923 -10.3364 C_amorph-2 PRP -8.7266 -8.4202 -8.5724 C_amorph-2 BUT1 -12.1932 -11.5802 -11.8840 C_amorph-2 BUT2 -13.0009 -12.4238 -12.7101 C_amorph-3 ALA -2.7842 -2.5728 -2.6777 C_amorph-3 ARG -18.2347 -17.4547 -17.8444 C_amorph-3 ASN -9.4045 -9.0580 -9.2307 C_amorph-3 ASP -4.5451 -4.2438 -4.3939 C_amorph-3 CHL -3.4042 -3.1835 -3.2929 C_amorph-3 CYM -2.3447 -2.0817 -2.2121 C_amorph-3 CYS -5.8554 -5.4848 -5.6684 C_amorph-3 DGL -20.8748 -20.0861 -20.4769 C_amorph-3 EST -14.5623 -14.0983 -14.3301 C_amorph-3 ETA -0.5390 -0.3418 -0.4399 C_amorph-3 GAN -13.3341 -12.7819 -13.0548 C_amorph-3 GLN -12.1861 -11.7763 -11.9810 C_amorph-3 GLU -7.9104 -7.6127 -7.7611 C_amorph-3 GLY -10.6079 -10.0977 -10.3505 C_amorph-3 HID -15.9455 -15.1765 -15.5582 C_amorph-3 HIE -15.7375 -15.2222 -15.4784 C_amorph-3 HIP -13.5007 -13.0037 -13.2508 C_amorph-3 ILE -13.2864 -12.9103 -13.0974 C_amorph-3 LEU -13.3547 -12.8545 -13.1027 C_amorph-3 LYS -9.6119 -8.9577 -9.2818 C_amorph-3 MET -13.6861 -13.2574 -13.4707 C_amorph-3 PHE -17.2060 -16.5742 -16.8875 C_amorph-3 PHO -9.3383 -8.8217 -9.0777 C_amorph-3 PRO -19.6326 -18.8500 -19.2400 C_amorph-3 SER -4.3702 -4.0510 -4.2085 C_amorph-3 THR -7.9923 -7.6068 -7.7985 C_amorph-3 TRP -22.0664 -21.5205 -21.7930 C_amorph-3 TYR -21.4992 -20.7439 -21.1206 C_amorph-3 VAL -10.0394 -9.7899 -9.9142 C_amorph-3 PRP -7.9564 -7.5693 -7.7614 C_amorph-3 BUT1 -9.9690 -9.5298 -9.7470 C_amorph-3 BUT2 -11.3776 -11.0331 -11.2038 CNT15-COO--10 ALA 0.9773 1.0806 1.0298 CNT15-COO--10 ARG -13.0291 -12.2256 -12.6236 CNT15-COO--10 ASN -2.0101 -1.6474 -1.8264 CNT15-COO--10 ASP 0.2155 0.4977 0.3589 CNT15-COO--10 CHL -0.6780 -0.4304 -0.5528 CNT15-COO--10 CYM -0.5819 -0.1189 -0.3436 CNT15-COO--10 CYS 0.3223 0.5420 0.4339 CNT15-COO--10 DGL -15.5167 -14.5576 -15.0275 CNT15-COO--10 EST -3.7873 -3.4971 -3.6409 CNT15-COO--10 ETA -7.4216 -6.4070 -6.9087 CNT15-COO--10 GAN -5.1431 -4.6519 -4.8966 CNT15-COO--10 GLN -2.5276 -2.2612 -2.3936 CNT15-COO--10 GLU -0.0861 0.2593 0.0902 CNT15-COO--10 GLY -4.0056 -3.5301 -3.7662 CNT15-COO--10 HID -5.1812 -4.8123 -4.9957 CNT15-COO--10 HIE -6.1017 -5.5652 -5.8305 CNT15-COO--10 HIP -12.8679 -11.5325 -12.1922 CNT15-COO--10 ILE -0.8330 -0.6172 -0.7242 CNT15-COO--10 LEU -0.7341 -0.4685 -0.5997 CNT15-COO--10 LYS -8.1200 -6.3694 -7.2286 CNT15-COO--10 MET -1.5678 -1.3446 -1.4557 CNT15-COO--10 PHE -4.2980 -3.8435 -4.0682 CNT15-COO--10 PHO -2.9519 -2.2449 -2.5946 CNT15-COO--10 PRO -6.0172 -5.4130 -5.7135 CNT15-COO--10 SER 0.1779 0.2952 0.2370 CNT15-COO--10 THR -0.2853 -0.1057 -0.1947 CNT15-COO--10 TRP -9.0697 -8.4805 -8.7746 CNT15-COO--10 TYR -10.5194 -9.8782 -10.1951 CNT15-COO--10 VAL -0.0340 0.1664 0.0673 CNT15-COO--10 PRP 0.1211 0.3009 0.2119 CNT15-COO--10 BUT1 -0.7287 -0.3622 -0.5413 CNT15-COO--10 BUT2 -0.7210 -0.4830 -0.6005 CNT15-COO--3 ALA 0.2130 0.3713 0.2930 CNT15-COO--3 ARG -12.1117 -11.3721 -11.7399 CNT15-COO--3 ASN -3.6134 -3.1697 -3.3894 CNT15-COO--3 ASP -0.1062 0.0872 -0.0085 CNT15-COO--3 CHL -1.1467 -0.9465 -1.0455 CNT15-COO--3 CYM 0.1404 0.2954 0.2186 CNT15-COO--3 CYS -0.8784 -0.6708 -0.7733 CNT15-COO--3 DGL -14.5642 -13.2854 -13.9217 CNT15-COO--3 EST -6.3896 -5.8994 -6.1434 CNT15-COO--3 ETA -3.7266 -3.2892 -3.5059 CNT15-COO--3 GAN -5.9478 -5.5161 -5.7290 CNT15-COO--3 GLN -4.5570 -4.2364 -4.3947 CNT15-COO--3 GLU -1.1230 -0.8527 -0.9870 CNT15-COO--3 GLY -4.5153 -4.1278 -4.3203 CNT15-COO--3 HID -7.5796 -7.1039 -7.3404 CNT15-COO--3 HIE -7.8364 -7.3143 -7.5742 CNT15-COO--3 HIP -12.5809 -11.8287 -12.2042 CNT15-COO--3 ILE -3.4787 -3.2241 -3.3508 CNT15-COO--3 LEU -2.9348 -2.6391 -2.7862 CNT15-COO--3 LYS -5.5438 -4.6514 -5.0935 CNT15-COO--3 MET -4.0559 -3.7505 -3.9023 CNT15-COO--3 PHE -7.3060 -6.8600 -7.0814 CNT15-COO--3 PHO -2.7039 -2.3318 -2.5168 CNT15-COO--3 PRO -8.1199 -7.7565 -7.9366 CNT15-COO--3 SER -0.5907 -0.4299 -0.5092 CNT15-COO--3 THR -1.5960 -1.3937 -1.4944 CNT15-COO--3 TRP -11.8482 -11.3602 -11.6030 CNT15-COO--3 TYR -12.6064 -12.2572 -12.4315 CNT15-COO--3 VAL -1.8263 -1.5781 -1.7015 CNT15-COO--3 PRP -1.5225 -1.2445 -1.3820 CNT15-COO--3 BUT1 -2.2970 -2.1040 -2.1996 CNT15-COO--3 BUT2 -2.9166 -2.6413 -2.7783 CNT15-COOH-30 ALA 0.9983 1.0938 1.0464 CNT15-COOH-30 ARG -2.7993 -2.4654 -2.6300 CNT15-COOH-30 ASN -1.6732 -1.3236 -1.4944 CNT15-COOH-30 ASP -22.5390 -16.8623 -19.6527 CNT15-COOH-30 CHL -1.7434 -1.5625 -1.6515 CNT15-COOH-30 CYM -9.1764 -7.4152 -8.2901 CNT15-COOH-30 CYS 0.4490 0.5754 0.5128 CNT15-COOH-30 DGL -9.2908 -7.1140 -8.1404 CNT15-COOH-30 EST -0.7139 -0.5306 -0.6210 CNT15-COOH-30 ETA 0.0988 0.2325 0.1659 CNT15-COOH-30 GAN -2.5795 -2.2257 -2.4000 CNT15-COOH-30 GLN -2.2865 -1.7237 -1.9962 CNT15-COOH-30 GLU -24.1132 -17.9908 -21.0385 CNT15-COOH-30 GLY -4.3125 -3.7029 -4.0016 CNT15-COOH-30 HID -1.5496 -1.2334 -1.3892 CNT15-COOH-30 HIE -1.2176 -0.9496 -1.0817 CNT15-COOH-30 HIP -2.0065 -1.7407 -1.8725 CNT15-COOH-30 ILE 0.1122 0.2704 0.1926 CNT15-COOH-30 LEU 0.0930 0.2500 0.1725 CNT15-COOH-30 LYS -0.6325 -0.4157 -0.5221 CNT15-COOH-30 MET -0.5815 -0.3440 -0.4601 CNT15-COOH-30 PHE -0.2245 -0.0426 -0.1323 CNT15-COOH-30 PHO -10.0400 -7.8990 -8.9253 CNT15-COOH-30 PRO -5.1527 -4.2175 -4.6705 CNT15-COOH-30 SER 0.3609 0.5104 0.4371 CNT15-COOH-30 THR 0.1724 0.3166 0.2457 CNT15-COOH-30 TRP -1.4984 -1.2107 -1.3487 CNT15-COOH-30 TYR -1.0512 -0.7574 -0.9001 CNT15-COOH-30 VAL 0.4106 0.5352 0.4737 CNT15-COOH-30 PRP 0.6300 0.7710 0.7018 CNT15-COOH-30 BUT1 0.4972 0.6531 0.5767 CNT15-COOH-30 BUT2 0.4144 0.5835 0.5019 CNT15-COOH-3 ALA -0.0066 0.1695 0.0827 CNT15-COOH-3 ARG -10.5571 -10.1893 -10.3726 CNT15-COOH-3 ASN -3.8732 -3.5956 -3.7335 CNT15-COOH-3 ASP -0.8427 -0.5896 -0.7132 CNT15-COOH-3 CHL -1.0133 -0.7782 -0.8942 CNT15-COOH-3 CYM 0.1167 0.2459 0.1821 CNT15-COOH-3 CYS -1.2061 -0.9908 -1.0969 CNT15-COOH-3 DGL -9.9561 -9.4473 -9.7007 CNT15-COOH-3 EST -6.5996 -6.2131 -6.4043 CNT15-COOH-3 ETA 0.5078 0.6038 0.5561 CNT15-COOH-3 GAN -6.0198 -5.6302 -5.8229 CNT15-COOH-3 GLN -4.9954 -4.6397 -4.8147 CNT15-COOH-3 GLU -1.8464 -1.5295 -1.6862 CNT15-COOH-3 GLY -4.3403 -4.0497 -4.1936 CNT15-COOH-3 HID -7.9492 -7.5786 -7.7628 CNT15-COOH-3 HIE -8.2941 -7.8889 -8.0902 CNT15-COOH-3 HIP -8.4772 -8.1134 -8.2945 CNT15-COOH-3 ILE -4.2841 -3.9960 -4.1396 CNT15-COOH-3 LEU -3.7204 -3.4987 -3.6089 CNT15-COOH-3 LYS -2.9993 -2.6912 -2.8442 CNT15-COOH-3 MET -4.8486 -4.4374 -4.6419 CNT15-COOH-3 PHE -7.6748 -7.2798 -7.4755 CNT15-COOH-3 PHO -2.6529 -2.3692 -2.5088 CNT15-COOH-3 PRO -8.4391 -8.1121 -8.2750 CNT15-COOH-3 SER -0.8496 -0.5848 -0.7150 CNT15-COOH-3 THR -2.1032 -1.9201 -2.0106 CNT15-COOH-3 TRP -12.8350 -12.1463 -12.4892 CNT15-COOH-3 TYR -12.8952 -12.3227 -12.6077 CNT15-COOH-3 VAL -2.5316 -2.2191 -2.3737 CNT15-COOH-3 PRP -2.0791 -1.8719 -1.9745 CNT15-COOH-3 BUT1 -3.1657 -2.9403 -3.0519 CNT15-COOH-3 BUT2 -3.3828 -3.1942 -3.2873 CNT15-NH2-14 ALA 1.2679 1.3474 1.3079 CNT15-NH2-14 ARG -3.9186 -3.5602 -3.7367 CNT15-NH2-14 ASN -1.3321 -1.0995 -1.2145 CNT15-NH2-14 ASP -0.8933 -0.6651 -0.7782 CNT15-NH2-14 CHL -1.7349 -1.5019 -1.6175 CNT15-NH2-14 CYM 0.0193 0.1838 0.1022 CNT15-NH2-14 CYS 0.7186 0.8444 0.7821 CNT15-NH2-14 DGL -10.5187 -9.8693 -10.1918 CNT15-NH2-14 EST -0.9087 -0.6732 -0.7889 CNT15-NH2-14 ETA -3.2841 -2.8176 -3.0485 CNT15-NH2-14 GAN -2.3030 -1.8651 -2.0813 CNT15-NH2-14 GLN -1.3179 -1.1086 -1.2122 CNT15-NH2-14 GLU -1.0433 -0.7481 -0.8940 CNT15-NH2-14 GLY -3.5006 -3.1471 -3.3219 CNT15-NH2-14 HID -2.4258 -2.0145 -2.2170 CNT15-NH2-14 HIE -2.3687 -2.1296 -2.2482 CNT15-NH2-14 HIP -3.9388 -3.5988 -3.7669 CNT15-NH2-14 ILE 1.1387 1.2512 1.1955 CNT15-NH2-14 LEU 1.0578 1.1615 1.1103 CNT15-NH2-14 LYS -4.7688 -4.0613 -4.4116 CNT15-NH2-14 MET 0.5882 0.6873 0.6385 CNT15-NH2-14 PHE -0.0543 0.1648 0.0563 CNT15-NH2-14 PHO -4.0495 -3.3436 -3.6919 CNT15-NH2-14 PRO -4.8955 -4.2430 -4.5639 CNT15-NH2-14 SER 0.2132 0.3611 0.2879 CNT15-NH2-14 THR 0.0696 0.2443 0.1577 CNT15-NH2-14 TRP -3.3381 -2.8827 -3.1083 CNT15-NH2-14 TYR -2.9406 -2.4352 -2.6836 CNT15-NH2-14 VAL 1.0872 1.1957 1.1420 CNT15-NH2-14 PRP 0.9837 1.1025 1.0436 CNT15-NH2-14 BUT1 1.0184 1.1432 1.0815 CNT15-NH2-14 BUT2 0.9608 1.0991 1.0306 CNT15-NH2-2 ALA 0.1589 0.3050 0.2331 CNT15-NH2-2 ARG -10.3882 -9.9537 -10.1705 CNT15-NH2-2 ASN -3.5944 -3.2975 -3.4444 CNT15-NH2-2 ASP -0.6229 -0.4199 -0.5207 CNT15-NH2-2 CHL -1.4810 -1.2416 -1.3603 CNT15-NH2-2 CYM 0.0086 0.1688 0.0892 CNT15-NH2-2 CYS -0.9565 -0.7500 -0.8519 CNT15-NH2-2 DGL -10.7103 -10.4420 -10.5753 CNT15-NH2-2 EST -6.5628 -6.1669 -6.3627 CNT15-NH2-2 ETA 0.1747 0.4636 0.3254 CNT15-NH2-2 GAN -6.1126 -5.6870 -5.8977 CNT15-NH2-2 GLN -5.0677 -4.5580 -4.8108 CNT15-NH2-2 GLU -1.1921 -0.9334 -1.0614 CNT15-NH2-2 GLY -4.2783 -4.0413 -4.1595 CNT15-NH2-2 HID -7.6804 -7.2880 -7.4838 CNT15-NH2-2 HIE -7.6948 -7.3452 -7.5193 CNT15-NH2-2 HIP -9.4790 -9.0358 -9.2564 CNT15-NH2-2 ILE -3.3690 -3.0214 -3.1932 CNT15-NH2-2 LEU -3.2196 -2.9110 -3.0636 CNT15-NH2-2 LYS -2.8091 -2.4743 -2.6405 CNT15-NH2-2 MET -4.2767 -3.9998 -4.1371 CNT15-NH2-2 PHE -7.2809 -6.8436 -7.0610 CNT15-NH2-2 PHO -2.2873 -1.8745 -2.0785 CNT15-NH2-2 PRO -8.3408 -7.9815 -8.1596 CNT15-NH2-2 SER -0.8110 -0.6045 -0.7062 CNT15-NH2-2 THR -1.6139 -1.4279 -1.5203 CNT15-NH2-2 TRP -11.7320 -11.3260 -11.5283 CNT15-NH2-2 TYR -12.0028 -11.4731 -11.7364 CNT15-NH2-2 VAL -1.9888 -1.7248 -1.8560 CNT15-NH2-2 PRP -1.6931 -1.4365 -1.5636 CNT15-NH2-2 BUT1 -2.4178 -2.1449 -2.2801 CNT15-NH2-2 BUT2 -2.7720 -2.3963 -2.5825 CNT15-NH3+-4 ALA 0.6743 0.8435 0.7602 CNT15-NH3+-4 ARG -3.5466 -2.9112 -3.2253 CNT15-NH3+-4 ASN -3.2680 -2.9667 -3.1161 CNT15-NH3+-4 ASP -27.5222 -24.7670 -26.1426 CNT15-NH3+-4 CHL 1.5251 1.7296 1.6296 CNT15-NH3+-4 CYM -24.0930 -22.2510 -23.1675 CNT15-NH3+-4 CYS -0.3433 -0.1236 -0.2314 CNT15-NH3+-4 DGL -7.4065 -7.0354 -7.2201 CNT15-NH3+-4 EST -4.7772 -4.2982 -4.5357 CNT15-NH3+-4 ETA 2.1226 2.2487 2.1863 CNT15-NH3+-4 GAN -4.9188 -4.2439 -4.5763 CNT15-NH3+-4 GLN -4.1590 -3.7280 -3.9419 CNT15-NH3+-4 GLU -27.0486 -25.1252 -26.0766 CNT15-NH3+-4 GLY -3.1479 -2.8830 -3.0149 CNT15-NH3+-4 HID -6.1596 -5.6986 -5.9275 CNT15-NH3+-4 HIE -5.2976 -4.8914 -5.0932 CNT15-NH3+-4 HIP -1.9568 -1.5496 -1.7516 CNT15-NH3+-4 ILE -2.8844 -2.6126 -2.7470 CNT15-NH3+-4 LEU -2.0766 -1.7363 -1.9043 CNT15-NH3+-4 LYS 0.9380 1.1431 1.0421 CNT15-NH3+-4 MET -3.0251 -2.7335 -2.8778 CNT15-NH3+-4 PHE -5.4561 -4.8734 -5.1613 CNT15-NH3+-4 PHO -30.0172 -28.0184 -29.0176 CNT15-NH3+-4 PRO -6.8397 -6.1652 -6.5006 CNT15-NH3+-4 SER -0.2632 -0.1190 -0.1906 CNT15-NH3+-4 THR -0.9966 -0.8005 -0.8978 CNT15-NH3+-4 TRP -8.9920 -8.6488 -8.8199 CNT15-NH3+-4 TYR -9.9615 -9.3097 -9.6344 CNT15-NH3+-4 VAL -1.0376 -0.8024 -0.9187 CNT15-NH3+-4 PRP -0.8996 -0.6802 -0.7889 CNT15-NH3+-4 BUT1 -1.7136 -1.3095 -1.5079 CNT15-NH3+-4 BUT2 -1.6773 -1.4867 -1.5810 CNT15-NH3+-2 ALA 0.3973 0.5553 0.4773 CNT15-NH3+-2 ARG -7.5322 -7.1269 -7.3292 CNT15-NH3+-2 ASN -3.6054 -3.2890 -3.4463 CNT15-NH3+-2 ASP -25.4920 -23.4273 -24.4481 CNT15-NH3+-2 CHL 0.1567 0.3530 0.2559 CNT15-NH3+-2 CYM -18.0797 -17.0120 -17.5431 CNT15-NH3+-2 CYS -0.9293 -0.7074 -0.8168 CNT15-NH3+-2 DGL -9.8788 -9.4647 -9.6706 CNT15-NH3+-2 EST -6.1404 -5.8660 -6.0027 CNT15-NH3+-2 ETA 1.4730 1.5700 1.5219 CNT15-NH3+-2 GAN -5.9233 -5.3969 -5.6579 CNT15-NH3+-2 GLN -4.8000 -4.4544 -4.6250 CNT15-NH3+-2 GLU -23.0610 -21.1648 -22.1108 CNT15-NH3+-2 GLY -4.0975 -3.8101 -3.9530 CNT15-NH3+-2 HID -7.5121 -7.2264 -7.3689 CNT15-NH3+-2 HIE -7.6161 -7.2187 -7.4163 CNT15-NH3+-2 HIP -6.4327 -5.9905 -6.2106 CNT15-NH3+-2 ILE -3.8299 -3.5456 -3.6864 CNT15-NH3+-2 LEU -2.9382 -2.6327 -2.7843 CNT15-NH3+-2 LYS -1.1017 -0.7358 -0.9168 CNT15-NH3+-2 MET -4.0457 -3.7239 -3.8842 CNT15-NH3+-2 PHE -7.4702 -7.0660 -7.2667 CNT15-NH3+-2 PHO -24.7491 -21.6250 -23.1676 CNT15-NH3+-2 PRO -8.0125 -7.6662 -7.8386 CNT15-NH3+-2 SER -0.4259 -0.2608 -0.3422 CNT15-NH3+-2 THR -1.5953 -1.2576 -1.4240 CNT15-NH3+-2 TRP -11.6548 -11.3192 -11.4866 CNT15-NH3+-2 TYR -11.6850 -11.2398 -11.4608 CNT15-NH3+-2 VAL -2.0470 -1.8132 -1.9296 CNT15-NH3+-2 PRP -1.5384 -1.3805 -1.4586 CNT15-NH3+-2 BUT1 -2.5937 -2.2480 -2.4191 CNT15-NH3+-2 BUT2 -2.8498 -2.5007 -2.6733 CNT15-OH-14 ALA 0.7944 0.9362 0.8658 CNT15-OH-14 ARG -8.2400 -7.8854 -8.0618 CNT15-OH-14 ASN -2.6424 -2.4120 -2.5258 CNT15-OH-14 ASP -21.7698 -18.6519 -20.1907 CNT15-OH-14 CHL -6.9959 -6.5112 -6.7522 CNT15-OH-14 CYM -9.8199 -8.1896 -8.9912 CNT15-OH-14 CYS -0.0568 0.0698 0.0072 CNT15-OH-14 DGL -8.1488 -7.5576 -7.8490 CNT15-OH-14 EST -1.6917 -1.4074 -1.5474 CNT15-OH-14 ETA -1.1020 -0.8394 -0.9690 CNT15-OH-14 GAN -1.8939 -1.6736 -1.7832 CNT15-OH-14 GLN -2.9304 -2.6288 -2.7783 CNT15-OH-14 GLU -28.6263 -22.9517 -25.7413 CNT15-OH-14 GLY -3.1946 -2.6615 -2.9240 CNT15-OH-14 HID -3.7150 -3.4696 -3.5918 CNT15-OH-14 HIE -3.4386 -3.0909 -3.2634 CNT15-OH-14 HIP -7.2645 -6.8546 -7.0570 CNT15-OH-14 ILE -0.6430 -0.4226 -0.5311 CNT15-OH-14 LEU -0.4484 -0.2561 -0.3512 CNT15-OH-14 LYS -4.2401 -3.9463 -4.0920 CNT15-OH-14 MET -0.9627 -0.8062 -0.8838 CNT15-OH-14 PHE -1.4129 -1.2482 -1.3303 CNT15-OH-14 PHO -8.1522 -4.6325 -6.1890 CNT15-OH-14 PRO -6.7693 -6.5004 -6.6344 CNT15-OH-14 SER 0.0959 0.2248 0.1613 CNT15-OH-14 THR -0.4991 -0.2795 -0.3884 CNT15-OH-14 TRP -4.2523 -3.7486 -3.9977 CNT15-OH-14 TYR -1.9917 -1.7631 -1.8766 CNT15-OH-14 VAL -0.0115 0.1182 0.0543 CNT15-OH-14 PRP 0.0644 0.2338 0.1511 CNT15-OH-14 BUT1 0.2338 0.3792 0.3072 CNT15-OH-14 BUT2 -0.2246 -0.1214 -0.1724 CNT15-OH-4 ALA 0.0086 0.1933 0.1026 CNT15-OH-4 ARG -11.0582 -10.6353 -10.8465 CNT15-OH-4 ASN -3.6795 -3.3111 -3.4933 CNT15-OH-4 ASP -13.2750 -10.0440 -11.6459 CNT15-OH-4 CHL -2.5912 -2.3010 -2.4450 CNT15-OH-4 CYM -3.2348 -0.4720 -1.4621 CNT15-OH-4 CYS -1.2731 -1.0759 -1.1737 CNT15-OH-4 DGL -9.9496 -9.4305 -9.6871 CNT15-OH-4 EST -6.8249 -6.4395 -6.6310 CNT15-OH-4 ETA 0.3149 0.4504 0.3833 CNT15-OH-4 GAN -5.9353 -5.5296 -5.7319 CNT15-OH-4 GLN -5.2604 -4.8881 -5.0730 CNT15-OH-4 GLU -12.8806 -9.1611 -11.0021 CNT15-OH-4 GLY -4.0225 -3.7116 -3.8660 CNT15-OH-4 HID -8.0974 -7.6803 -7.8870 CNT15-OH-4 HIE -7.7646 -7.4742 -7.6190 CNT15-OH-4 HIP -9.7011 -9.1482 -9.4230 CNT15-OH-4 ILE -4.3019 -3.9670 -4.1324 CNT15-OH-4 LEU -3.9371 -3.5948 -3.7646 CNT15-OH-4 LYS -4.1374 -3.6832 -3.9081 CNT15-OH-4 MET -4.8802 -4.5342 -4.7059 CNT15-OH-4 PHE -7.3411 -6.9564 -7.1472 CNT15-OH-4 PHO -4.2932 -3.2992 -3.7639 CNT15-OH-4 PRO -9.4194 -8.7813 -9.0946 CNT15-OH-4 SER -0.8602 -0.6402 -0.7489 CNT15-OH-4 THR -2.0975 -1.8460 -1.9706 CNT15-OH-4 TRP -11.6312 -11.1009 -11.3647 CNT15-OH-4 TYR -12.0862 -11.5653 -11.8253 CNT15-OH-4 VAL -2.5533 -2.2882 -2.4200 CNT15-OH-4 PRP -1.9930 -1.8090 -1.9002 CNT15-OH-4 BUT1 -2.8166 -2.4669 -2.6404 CNT15-OH-4 BUT2 -3.5997 -3.2981 -3.4483 CNT15 ALA -0.0446 0.1310 0.0447 CNT15 ARG -10.4038 -10.0130 -10.2074 CNT15 ASN -4.1023 -3.7882 -3.9444 CNT15 ASP -0.3755 -0.2006 -0.2874 CNT15 CHL -0.9906 -0.7545 -0.8714 CNT15 CYM 0.0440 0.1900 0.1173 CNT15 CYS -1.3193 -1.0732 -1.1946 CNT15 DGL -10.3903 -9.9779 -10.1823 CNT15 EST -6.5592 -6.0390 -6.2964 CNT15 ETA 0.5009 0.6189 0.5605 CNT15 GAN -6.4984 -6.0642 -6.2796 CNT15 GLN -4.9264 -4.6060 -4.7648 CNT15 GLU -1.3337 -1.0712 -1.2017 CNT15 GLY -4.6069 -4.3341 -4.4692 CNT15 HID -8.1883 -7.8223 -8.0049 CNT15 HIE -8.3584 -7.8876 -8.1212 CNT15 HIP -9.4525 -8.8924 -9.1710 CNT15 ILE -4.2948 -4.0084 -4.1507 CNT15 LEU -3.5711 -3.3207 -3.4453 CNT15 LYS -3.0425 -2.7786 -2.9100 CNT15 MET -4.8461 -4.5813 -4.7131 CNT15 PHE -8.0695 -7.7474 -7.9072 CNT15 PHO -2.4313 -2.2016 -2.3156 CNT15 PRO -8.4328 -8.0138 -8.2220 CNT15 SER -0.7759 -0.5936 -0.6838 CNT15 THR -2.0679 -1.8650 -1.9652 CNT15 TRP -12.5417 -12.1016 -12.3214 CNT15 TYR -12.9578 -12.3841 -12.6694 CNT15 VAL -2.5840 -2.2947 -2.4383 CNT15 PRP -1.8659 -1.5098 -1.6854 CNT15 BUT1 -2.8857 -2.6812 -2.7824 CNT15 BUT2 -3.3744 -3.0176 -3.1944 Fe2O3-001O ALA 0.0172 0.0899 0.0536 Fe2O3-001O ARG -0.3420 -0.1471 -0.2437 Fe2O3-001O ASN -0.1137 0.0045 -0.0538 Fe2O3-001O ASP -0.0188 0.1309 0.0570 Fe2O3-001O CHL -0.1890 -0.0481 -0.1181 Fe2O3-001O CYM -1.3153 -0.8633 -1.0795 Fe2O3-001O CYS -0.2834 -0.1050 -0.1937 Fe2O3-001O DGL -2.9648 -2.2173 -2.5749 Fe2O3-001O EST -0.5155 -0.3991 -0.4570 Fe2O3-001O ETA 0.1978 0.2848 0.2415 Fe2O3-001O GAN -0.5578 -0.3616 -0.4584 Fe2O3-001O GLN -0.2390 -0.0839 -0.1609 Fe2O3-001O GLU -0.5153 -0.0865 -0.2709 Fe2O3-001O GLY -0.5921 -0.3274 -0.4582 Fe2O3-001O HID -0.8757 -0.7825 -0.8289 Fe2O3-001O HIE -0.6567 -0.5157 -0.5860 Fe2O3-001O HIP -0.3387 -0.1739 -0.2559 Fe2O3-001O ILE -0.4646 -0.2949 -0.3790 Fe2O3-001O LEU -0.5735 -0.4362 -0.5046 Fe2O3-001O LYS -0.5836 -0.4407 -0.5119 Fe2O3-001O MET -0.5754 -0.3810 -0.4776 Fe2O3-001O PHE -0.7087 -0.5977 -0.6530 Fe2O3-001O PHO -1.0700 -0.5887 -0.8166 Fe2O3-001O PRO -1.3963 -0.7249 -1.0163 Fe2O3-001O SER 0.0316 0.1703 0.1014 Fe2O3-001O THR -0.1464 -0.0664 -0.1062 Fe2O3-001O TRP -0.6260 -0.6260 -0.6260 Fe2O3-001O TYR -0.8844 -0.6184 -0.7504 Fe2O3-001O VAL -0.3550 -0.2301 -0.2922 Fe2O3-001O PRP 0.3498 0.4271 0.3886 Fe2O3-001O BUT1 0.3764 0.4849 0.4310 Fe2O3-001O BUT2 0.1366 0.2491 0.1932 graphene ALA -1.3535 -1.1163 -1.2332 graphene ARG -17.5874 -16.813 -17.2001 graphene ASN -7.3686 -7.0606 -7.214 graphene ASP -2.4168 -2.226 -2.3209 graphene CHL -2.3906 -2.0945 -2.2409 graphene CYM -1.6247 -1.4436 -1.5335 graphene CYS -3.6512 -3.3715 -3.5106 graphene DGL -16.3818 -15.8017 -16.0881 graphene EST -11.4881 -10.9433 -11.214 graphene ETA -0.3089 -0.2045 -0.2558 graphene GAN -11.3657 -10.6336 -10.9962 graphene GLN -8.569 -8.368 -8.4681 graphene GLU -4.1762 -3.7563 -3.9648 graphene GLY -8.6685 -8.4485 -8.5579 graphene HID -13.8288 -13.5047 -13.6656 graphene HIE -14.3233 -13.5828 -13.9517 graphene HIP -14.7258 -14.013 -14.3685 graphene ILE -8.7924 -8.4054 -8.5979 graphene LEU -7.2549 -7.0228 -7.1382 graphene LYS -6.2502 -5.5836 -5.9134 graphene MET -9.2732 -9.0002 -9.1365 graphene PHE -15.7851 -15.4956 -15.6397 graphene PHO -5.7735 -5.3851 -5.5787 graphene PRO -14.3065 -13.7821 -14.0407 graphene SER -2.8078 -2.6386 -2.7224 graphene THR -4.5347 -4.2173 -4.3753 graphene TRP -24.7674 -23.8063 -24.2858 graphene TYR -21.6578 -21.1055 -21.3811 graphene VAL -5.7226 -5.3891 -5.5555 bi-graphene ALA -1.3613 -1.1285 -1.2432 bi-graphene ARG -18.1338 -17.1205 -17.6261 bi-graphene ASN -8.3115 -7.7649 -8.0366 bi-graphene ASP -2.9148 -2.7097 -2.8117 bi-graphene CHL -2.6859 -2.4795 -2.5815 bi-graphene CYM -1.8381 -1.5733 -1.7046 bi-graphene CYS -3.6422 -3.3776 -3.5091 bi-graphene DGL -17.9114 -17.1183 -17.5142 bi-graphene EST -12.6648 -12.2239 -12.444 bi-graphene ETA -0.4692 -0.2915 -0.3794 bi-graphene GAN -11.8552 -11.1017 -11.4736 bi-graphene GLN -9.5788 -9.2172 -9.3972 bi-graphene GLU -5.4542 -4.9054 -5.1791 bi-graphene GLY -9.6821 -9.4506 -9.5662 bi-graphene HID -14.5779 -14.0945 -14.3352 bi-graphene HIE -15.0974 -14.4067 -14.7506 bi-graphene HIP -15.7014 -15.0545 -15.3778 bi-graphene ILE -8.9479 -8.714 -8.8302 bi-graphene LEU -7.353 -7.1155 -7.2337 bi-graphene LYS -6.7282 -6.3434 -6.5346 bi-graphene MET -9.6479 -9.3243 -9.4855 bi-graphene PHE -16.096 -15.5383 -15.8162 bi-graphene PHO -6.738 -6.152 -6.4433 bi-graphene PRO -15.3911 -14.9562 -15.1716 bi-graphene SER -2.8212 -2.5988 -2.7089 bi-graphene THR -4.7669 -4.5104 -4.6378 bi-graphene TRP -25.0679 -24.3761 -24.721 bi-graphene TYR -22.4248 -21.4803 -21.9519 bi-graphene VAL -5.6568 -5.3838 -5.5198 tri-graphene ALA -1.2965 -1.0314 -1.1618 tri-graphene ARG -18.5224 -17.8566 -18.1888 tri-graphene ASN -8.5027 -8.0052 -8.2521 tri-graphene ASP -2.7676 -2.5329 -2.6497 tri-graphene CHL -2.7081 -2.1732 -2.4368 tri-graphene CYM -1.5982 -1.3027 -1.4475 tri-graphene CYS -3.9795 -3.5855 -3.7811 tri-graphene DGL -19.8041 -18.6779 -19.2285 tri-graphene EST -12.6362 -12.2453 -12.4397 tri-graphene ETA -0.3909 -0.2299 -0.3093 tri-graphene GAN -12.7354 -12.0726 -12.4025 tri-graphene GLN -10.1065 -9.8164 -9.9611 tri-graphene GLU -4.7304 -4.4441 -4.5864 tri-graphene GLY -9.9524 -9.505 -9.7277 tri-graphene HID -15.2492 -14.7866 -15.0167 tri-graphene HIE -15.3853 -14.9288 -15.1566 tri-graphene HIP -15.9998 -15.1793 -15.5885 tri-graphene ILE -8.8872 -8.4394 -8.6619 tri-graphene LEU -7.371 -6.9675 -7.1682 tri-graphene LYS -6.2834 -5.87 -6.0758 tri-graphene MET -9.7924 -9.4741 -9.633 tri-graphene PHE -15.9255 -15.3861 -15.6553 tri-graphene PHO -7.6866 -7.2638 -7.4732 tri-graphene PRO -16.0684 -15.5737 -15.8209 tri-graphene SER -2.9597 -2.5582 -2.7562 tri-graphene THR -5.0423 -4.6962 -4.8685 tri-graphene TRP -24.9385 -23.5443 -24.2406 tri-graphene TYR -23.2817 -22.7103 -22.9955 tri-graphene VAL -5.5637 -5.251 -5.4056 grapheneoxide ALA 0.0286 0.1405 0.0852 grapheneoxide ARG -8.7778 -8.0837 -8.4296 grapheneoxide ASN -3.4109 -3.0282 -3.216 grapheneoxide ASP -6.8215 -3.4352 -4.9779 grapheneoxide CHL -6.2747 -5.5045 -5.8829 grapheneoxide CYM -0.44 -0.1249 -0.2783 grapheneoxide CYS -1.1774 -0.9734 -1.0743 grapheneoxide DGL -10.6263 -9.8008 -10.2119 grapheneoxide EST -3.1273 -2.7818 -2.9516 grapheneoxide ETA -2.8445 -2.5251 -2.6831 grapheneoxide GAN -4.3468 -3.7596 -4.0497 grapheneoxide GLN -3.7525 -3.5136 -3.6324 grapheneoxide GLU -10.8942 -10.5324 -10.6754 grapheneoxide GLY -5.2361 -4.7798 -5.0056 grapheneoxide HID -5.2133 -4.5369 -4.8624 grapheneoxide HIE -4.41 -4.0007 -4.202 grapheneoxide HIP -6.9942 -6.242 -6.6111 grapheneoxide ILE -1.4591 -1.2169 -1.3361 grapheneoxide LEU -1.436 -1.2969 -1.3659 grapheneoxide LYS -4.372 -4.0138 -4.1915 grapheneoxide MET -2.1414 -1.8691 -2.0034 grapheneoxide PHE -2.6876 -2.3392 -2.5109 grapheneoxide PHO -3.5402 -2.9301 -3.2285 grapheneoxide PRO -8.2403 -7.6447 -7.939 grapheneoxide SER -0.7758 -0.6573 -0.716 grapheneoxide THR -1.6819 -1.3161 -1.4964 grapheneoxide TRP -5.0728 -4.6042 -4.8351 grapheneoxide TYR -4.9311 -4.5792 -4.7545 grapheneoxide VAL -1.0355 -0.8893 -0.9619 redgrapheneoxide ALA -2.5853 -2.3264 -2.455 redgrapheneoxide ARG -15.4987 -15.2045 -15.3512 redgrapheneoxide ASN -8.4299 -7.9348 -8.1795 redgrapheneoxide ASP -2.4219 -2.4219 -2.4219 redgrapheneoxide CHL -2.5903 -2.2931 -2.4397 redgrapheneoxide CYM -1.6398 -1.3131 -1.4744 redgrapheneoxide CYS -5.0228 -4.7972 -4.9094 redgrapheneoxide DGL -17.7398 -16.8802 -17.309 redgrapheneoxide EST -14.0855 -13.264 -13.6728 redgrapheneoxide ETA -0.4731 -0.2193 -0.3448 redgrapheneoxide GAN -11.6551 -11.3084 -11.4808 redgrapheneoxide GLN -9.9268 -9.9268 -9.9268 redgrapheneoxide GLU -5.2547 -4.6435 -4.9455 redgrapheneoxide GLY -8.7028 -8.3407 -8.5212 redgrapheneoxide HID -15.5528 -14.6762 -15.1129 redgrapheneoxide HIE -15.1005 -14.2495 -14.6735 redgrapheneoxide HIP -14.4368 -14.0367 -14.2356 redgrapheneoxide ILE -11.4278 -11.1484 -11.2876 redgrapheneoxide LEU -11.2287 -10.6885 -10.9581 redgrapheneoxide LYS -7.9073 -7.4957 -7.7008 redgrapheneoxide MET -12.2516 -11.6469 -11.9479 redgrapheneoxide PHE -18.2052 -17.6046 -17.9045 redgrapheneoxide PHO -7.8679 -7.4508 -7.6584 redgrapheneoxide PRO -16.058 -15.0929 -15.566 redgrapheneoxide SER -3.6355 -3.351 -3.492 redgrapheneoxide THR -6.1483 -5.8121 -5.9791 redgrapheneoxide TRP -26.6239 -24.8874 -25.751 redgrapheneoxide TYR -23.1805 -22.3124 -22.7404 redgrapheneoxide VAL -8.6323 -8.2888 -8.4581 graphene PRP -5.3323 -4.9943 -5.1619 graphene BUT1 -7.3480 -6.9337 -7.1392 graphene BUT2 -7.4580 -7.1099 -7.2830 bi-graphene PRP -4.9985 -4.6871 -4.8415 bi-graphene BUT1 -6.9773 -6.3607 -6.6662 bi-graphene BUT2 -7.3078 -6.8749 -7.0902 tri-graphene PRP -4.7275 -4.3942 -4.5596 tri-graphene BUT1 -7.0919 -6.6707 -6.8803 tri-graphene BUT2 -7.4512 -7.1596 -7.3047 grapheneoxide PRP -0.6818 -0.5201 -0.6002 grapheneoxide BUT1 -0.7372 -0.5776 -0.6566 grapheneoxide BUT2 -1.2608 -1.0747 -1.1668 redgrapheneoxide PRP -4.0193 -3.7475 -3.8817 redgrapheneoxide BUT1 -6.9128 -6.5395 -6.7254 redgrapheneoxide BUT2 -6.7705 -6.3201 -6.5409 SiO2-Q2 ALA -1.2987 -1.1449 -1.2212 SiO2-Q2 ARG -3.7097 -3.3522 -3.5289 SiO2-Q2 ASN -2.5332 -2.2737 -2.4023 SiO2-Q2 ASP -0.8378 -0.7194 -0.7784 SiO2-Q2 CHL -1.6491 -1.4603 -1.5535 SiO2-Q2 CYM -0.5346 -0.3672 -0.4507 SiO2-Q2 CYS -2.1855 -1.9965 -2.0899 SiO2-Q2 DGL -5.7838 -5.1710 -5.4723 SiO2-Q2 EST -4.0549 -3.6626 -3.8570 SiO2-Q2 ETA -0.1222 -0.0019 -0.0616 SiO2-Q2 GAN -3.1918 -3.0327 -3.1119 SiO2-Q2 GLN -3.1488 -2.8649 -3.0053 SiO2-Q2 GLU -1.6262 -1.4155 -1.5200 SiO2-Q2 GLY -2.7019 -2.4263 -2.5630 SiO2-Q2 HID -4.0814 -3.6822 -3.8801 SiO2-Q2 HIE -3.7786 -3.3329 -3.5527 SiO2-Q2 HIP -3.1590 -2.9611 -3.0592 SiO2-Q2 ILE -3.5795 -3.2469 -3.4116 SiO2-Q2 LEU -3.6280 -3.4013 -3.5142 SiO2-Q2 LYS -2.0849 -1.8522 -1.9679 SiO2-Q2 MET -3.6437 -3.4346 -3.5383 SiO2-Q2 PHE -3.5491 -3.2154 -3.3809 SiO2-Q2 PHO -1.9787 -1.5719 -1.7728 SiO2-Q2 PRO -5.1932 -4.7440 -4.9667 SiO2-Q2 SER -1.3304 -1.2176 -1.2737 SiO2-Q2 THR -2.2410 -1.9098 -2.0742 SiO2-Q2 TRP -5.7936 -5.2812 -5.5348 SiO2-Q2 TYR -4.7935 -4.5596 -4.6748 SiO2-Q2 VAL -3.0239 -2.6288 -2.8248 SiO2-Q4 ALA -1.7091 -1.3081 -1.5052 SiO2-Q4 ARG -4.1708 -3.6764 -3.9214 SiO2-Q4 ASN -2.6138 -2.3494 -2.4806 SiO2-Q4 ASP -0.9848 -0.7579 -0.8710 SiO2-Q4 CHL -0.3969 -0.1826 -0.2888 SiO2-Q4 CYM -0.5133 -0.3714 -0.4417 SiO2-Q4 CYS -2.2012 -1.9847 -2.0918 SiO2-Q4 DGL -4.6743 -4.3871 -4.5299 SiO2-Q4 EST -4.8241 -4.1439 -4.4809 SiO2-Q4 ETA 0.0987 0.2293 0.1642 SiO2-Q4 GAN -3.8067 -3.3282 -3.5651 SiO2-Q4 GLN -3.2647 -3.0179 -3.1402 SiO2-Q4 GLU -1.9346 -1.4871 -1.7080 SiO2-Q4 GLY -2.5097 -2.3124 -2.4103 SiO2-Q4 HID -4.5610 -4.0795 -4.3177 SiO2-Q4 HIE -4.4539 -4.0082 -4.2290 SiO2-Q4 HIP -2.6395 -2.4398 -2.5388 SiO2-Q4 ILE -5.0537 -4.8936 -4.9732 SiO2-Q4 LEU -4.9125 -4.5709 -4.7408 SiO2-Q4 LYS -1.9892 -1.7472 -1.8672 SiO2-Q4 MET -5.1349 -4.8613 -4.9976 SiO2-Q4 PHE -5.5504 -5.2059 -5.3773 SiO2-Q4 PHO -1.3618 -0.9603 -1.1585 SiO2-Q4 PRO -5.8743 -5.3810 -5.6259 SiO2-Q4 SER -1.5490 -1.2365 -1.3902 SiO2-Q4 THR -2.5062 -2.3039 -2.4044 SiO2-Q4 TRP -5.7819 -5.1960 -5.4869 SiO2-Q4 TYR -7.8859 -7.5309 -7.7078 SiO2-Q4 VAL -3.7451 -3.3815 -3.5618 SiO2-Q2 PRP -2.5093 -2.2405 -2.3732 SiO2-Q2 BUT1 -2.8333 -2.6097 -2.7200 SiO2-Q2 BUT2 -3.1964 -2.9360 -3.0655 SiO2-Q4 PRP -3.7377 -3.5029 -3.6194 SiO2-Q4 BUT1 -4.7278 -4.5233 -4.6249 SiO2-Q4 BUT2 -4.9727 -4.6869 -4.8286 TiO2-rut-110 ALA 0.1873 0.2527 0.2202 TiO2-rut-110 ARG -3.0571 -2.8250 -2.9404 TiO2-rut-110 ASN -0.3407 -0.1285 -0.2339 TiO2-rut-110 ASP 0.2311 0.5105 0.3731 TiO2-rut-110 CHL -1.8240 -1.6206 -1.7214 TiO2-rut-110 CYM -0.3045 -0.1410 -0.2218 TiO2-rut-110 CYS -0.0048 0.1110 0.0534 TiO2-rut-110 DGL -6.1762 -4.6425 -5.3565 TiO2-rut-110 EST -0.1358 0.0524 -0.0410 TiO2-rut-110 ETA -3.2789 -2.9304 -3.1014 TiO2-rut-110 GAN -0.5546 -0.2833 -0.4123 TiO2-rut-110 GLN -0.1782 -0.0725 -0.1250 TiO2-rut-110 GLU 0.5164 0.7543 0.6410 TiO2-rut-110 GLY -1.4565 -1.2061 -1.3295 TiO2-rut-110 HID -0.2257 -0.0599 -0.1421 TiO2-rut-110 HIE -0.1739 -0.0141 -0.0930 TiO2-rut-110 HIP -3.0371 -2.6176 -2.8257 TiO2-rut-110 ILE -0.1022 0.1176 0.0088 TiO2-rut-110 LEU 0.1724 0.2988 0.2358 TiO2-rut-110 LYS -3.9368 -3.3028 -3.6135 TiO2-rut-110 MET 0.2322 0.3581 0.2954 TiO2-rut-110 PHE -0.1142 -0.0072 -0.0604 TiO2-rut-110 PHO -1.8774 -1.4310 -1.6498 TiO2-rut-110 PRO -0.7447 -0.5431 -0.6429 TiO2-rut-110 SER 0.1152 0.1888 0.1521 TiO2-rut-110 THR -0.1316 -0.0118 -0.0710 TiO2-rut-110 TRP -0.0550 0.1022 0.0245 TiO2-rut-110 TYR -0.3454 -0.0820 -0.2109 TiO2-rut-110 VAL 0.1205 0.2589 0.1900 TiO2-ana-101 ALA 0.1517 0.2448 0.1984 TiO2-ana-101 ARG -1.9569 -1.7364 -1.8434 TiO2-ana-101 ASN -0.7232 -0.3941 -0.5531 TiO2-ana-101 ASP -6.3620 -5.3628 -5.8588 TiO2-ana-101 CHL -0.3654 -0.1101 -0.2359 TiO2-ana-101 CYM -9.7266 -7.4203 -8.5529 TiO2-ana-101 CYS -0.1492 -0.0284 -0.0886 TiO2-ana-101 DGL -3.7696 -3.0471 -3.3923 TiO2-ana-101 EST -0.0939 0.0581 -0.0176 TiO2-ana-101 ETA -3.2991 -2.5093 -2.8939 TiO2-ana-101 GAN -0.4832 -0.2661 -0.3711 TiO2-ana-101 GLN -0.8070 -0.4898 -0.6429 TiO2-ana-101 GLU -10.2212 -8.9345 -9.5656 TiO2-ana-101 GLY -1.1180 -0.8539 -0.9843 TiO2-ana-101 HID -0.4828 -0.2660 -0.3699 TiO2-ana-101 HIE -0.4059 -0.2936 -0.3493 TiO2-ana-101 HIP -1.2906 -1.0313 -1.1599 TiO2-ana-101 ILE 0.0512 0.1786 0.1153 TiO2-ana-101 LEU 0.0802 0.2135 0.1472 TiO2-ana-101 LYS -2.7173 -2.0847 -2.3958 TiO2-ana-101 MET -0.2003 -0.0721 -0.1358 TiO2-ana-101 PHE -0.1382 -0.0227 -0.0801 TiO2-ana-101 PHO -1.5600 -1.0644 -1.2876 TiO2-ana-101 PRO -0.8942 -0.6722 -0.7823 TiO2-ana-101 SER 0.0296 0.1255 0.0778 TiO2-ana-101 THR -0.0353 0.1182 0.0427 TiO2-ana-101 TRP -0.5444 -0.3746 -0.4590 TiO2-ana-101 TYR -0.5559 -0.3810 -0.4679 TiO2-ana-101 VAL 0.0343 0.1352 0.0849 TiO2-rut-100 ALA 0.0381 0.1137 0.0760 TiO2-rut-100 ARG -3.0251 -2.5912 -2.8071 TiO2-rut-100 ASN -0.4506 -0.2539 -0.3510 TiO2-rut-100 ASP -2.2149 -1.5487 -1.8667 TiO2-rut-100 CHL -1.3391 -1.0747 -1.2034 TiO2-rut-100 CYM -1.9347 -1.2025 -1.5501 TiO2-rut-100 CYS -0.0699 0.0113 -0.0292 TiO2-rut-100 DGL -4.1658 -3.3687 -3.7500 TiO2-rut-100 EST 0.1746 0.2822 0.2285 TiO2-rut-100 ETA -3.4940 -3.0609 -3.2743 TiO2-rut-100 GAN -0.2542 -0.1141 -0.1838 TiO2-rut-100 GLN -0.1429 -0.0177 -0.0796 TiO2-rut-100 GLU -2.8900 -1.8532 -2.3546 TiO2-rut-100 GLY -1.5978 -1.3694 -1.4830 TiO2-rut-100 HID -0.2246 -0.0445 -0.1337 TiO2-rut-100 HIE -0.2883 -0.1316 -0.2092 TiO2-rut-100 HIP -2.9278 -2.5902 -2.7572 TiO2-rut-100 ILE -0.1874 -0.0558 -0.1214 TiO2-rut-100 LEU -0.1391 -0.0325 -0.0857 TiO2-rut-100 LYS -3.0014 -2.7040 -2.8514 TiO2-rut-100 MET -0.0902 -0.0118 -0.0510 TiO2-rut-100 PHE -0.2410 -0.1321 -0.1863 TiO2-rut-100 PHO -1.9501 -1.2833 -1.6046 TiO2-rut-100 PRO -0.8144 -0.5784 -0.6948 TiO2-rut-100 SER 0.2242 0.3645 0.2951 TiO2-rut-100 THR 0.1276 0.2400 0.1844 TiO2-rut-100 TRP -0.0196 0.1653 0.0737 TiO2-rut-100 TYR -0.0327 0.0734 0.0205 TiO2-rut-100 VAL -0.0563 0.0153 -0.0204 TiO2-ana-100 ALA 0.0564 0.1970 0.1277 TiO2-ana-100 ARG -1.9565 -1.5612 -1.7559 TiO2-ana-100 ASN -0.5258 -0.2267 -0.3671 TiO2-ana-100 ASP -29.3733 -6.9794 -17.9294 TiO2-ana-100 CHL -1.1948 -0.9782 -1.0858 TiO2-ana-100 CYM -14.3716 -6.3243 -10.0618 TiO2-ana-100 CYS -0.0983 0.0032 -0.0472 TiO2-ana-100 DGL -2.5387 -2.1140 -2.3196 TiO2-ana-100 EST -0.4670 -0.2279 -0.3453 TiO2-ana-100 ETA -1.2054 -0.9502 -1.0721 TiO2-ana-100 GAN -0.6542 -0.4947 -0.5729 TiO2-ana-100 GLN -0.6543 -0.4593 -0.5559 TiO2-ana-100 GLU -15.1231 -7.1636 -10.9740 TiO2-ana-100 GLY -0.9864 -0.8545 -0.9201 TiO2-ana-100 HID -0.8535 -0.5810 -0.7157 TiO2-ana-100 HIE -0.9404 -0.6814 -0.8093 TiO2-ana-100 HIP -2.1024 -1.6781 -1.8868 TiO2-ana-100 ILE -0.5337 -0.3977 -0.4650 TiO2-ana-100 LEU -0.6208 -0.4248 -0.5214 TiO2-ana-100 LYS -1.6086 -1.1400 -1.3662 TiO2-ana-100 MET -0.3863 -0.1552 -0.2688 TiO2-ana-100 PHE -0.1875 0.0373 -0.0739 TiO2-ana-100 PHO -2.4280 -1.7775 -2.0964 TiO2-ana-100 PRO -1.3351 -1.0035 -1.1661 TiO2-ana-100 SER -0.2094 -0.1106 -0.1599 TiO2-ana-100 THR -0.3514 -0.2148 -0.2829 TiO2-ana-100 TRP -0.8810 -0.7190 -0.7994 TiO2-ana-100 TYR -0.7155 -0.5584 -0.6366 TiO2-ana-100 VAL -0.2058 -0.0804 -0.1428 TiO2-ana-100 PRP 0.7290 0.8391 0.7845 TiO2-ana-100 BUT1 0.5640 0.6738 0.6194 TiO2-ana-100 BUT2 0.5159 0.6180 0.5673 TiO2-ana-101 PRP 0.5545 0.6361 0.5955 TiO2-ana-101 BUT1 0.7943 0.8874 0.8412 TiO2-ana-101 BUT2 0.7735 0.8934 0.8337 TiO2-rut-100 PRP 0.8726 0.9441 0.9085 TiO2-rut-100 BUT1 0.9237 1.0033 0.9636 TiO2-rut-100 BUT2 0.8825 0.9883 0.9357 TiO2-rut-110 PRP 0.4472 0.5338 0.4909 TiO2-rut-110 BUT1 0.5951 0.7000 0.6478 TiO2-rut-110 BUT2 0.7261 0.8149 0.7707 TiO2-ana-101-NB ALA 0.2089 0.2526 0.2308 TiO2-ana-101-NB ARG 0.2919 0.3675 0.3299 TiO2-ana-101-NB ASN -0.1423 -0.0650 -0.1036 TiO2-ana-101-NB ASP -4.0454 -3.7514 -3.8975 TiO2-ana-101-NB CHL 0.0301 0.1468 0.0889 TiO2-ana-101-NB CYM -5.3499 -5.0115 -5.1795 TiO2-ana-101-NB CYS 0.2134 0.2732 0.2433 TiO2-ana-101-NB DGL -2.8871 -2.2333 -2.5253 TiO2-ana-101-NB EST -0.0671 0.0053 -0.0308 TiO2-ana-101-NB ETA -1.6435 -1.3487 -1.4939 TiO2-ana-101-NB GAN 0.0879 0.2068 0.1476 TiO2-ana-101-NB GLN 0.0687 0.1522 0.1106 TiO2-ana-101-NB GLU -3.4778 -3.2402 -3.3580 TiO2-ana-101-NB GLY -0.5887 -0.4860 -0.5370 TiO2-ana-101-NB HID -0.1189 -0.0395 -0.0791 TiO2-ana-101-NB HIE -0.0073 0.0967 0.0450 TiO2-ana-101-NB HIP 0.1068 0.2208 0.1645 TiO2-ana-101-NB ILE 0.1061 0.1887 0.1476 TiO2-ana-101-NB LEU 0.1753 0.2437 0.2096 TiO2-ana-101-NB LYS -0.9526 -0.6432 -0.7941 TiO2-ana-101-NB MET 0.0655 0.1275 0.0966 TiO2-ana-101-NB PHE 0.1187 0.2350 0.1770 TiO2-ana-101-NB PHO -4.0145 -3.4638 -3.7349 TiO2-ana-101-NB PRO -0.2559 -0.1865 -0.2211 TiO2-ana-101-NB SER 0.1600 0.2246 0.1924 TiO2-ana-101-NB THR 0.1678 0.2358 0.2019 TiO2-ana-101-NB TRP -0.0351 0.0596 0.0124 TiO2-ana-101-NB TYR 0.2128 0.3249 0.2693 TiO2-ana-101-NB VAL 0.3318 0.4052 0.3686 TiO2-ana-101-NB PRP 0.2174 0.2629 0.2402 TiO2-ana-101-NB BUT1 0.2805 0.3307 0.3056 TiO2-ana-101-NB BUT2 0.2383 0.2851 0.2617 ZnO-1010 ALA 0.3770 0.4660 0.4216 ZnO-1010 ARG 0.5202 0.5202 0.5202 ZnO-1010 ASN -0.7446 -0.4610 -0.5964 ZnO-1010 ASP -24.6440 -19.3181 -21.9265 ZnO-1010 CHL 0.5068 0.5068 0.5068 ZnO-1010 CYM -14.0605 -9.8083 -11.6620 ZnO-1010 CYS 0.1409 0.1409 0.1409 ZnO-1010 DGL -5.1683 -5.1683 -5.1683 ZnO-1010 EST 0.2659 0.2659 0.2659 ZnO-1010 ETA 0.6022 0.8194 0.7135 ZnO-1010 GAN -1.0961 -0.5083 -0.7632 ZnO-1010 GLN -0.7092 -0.1711 -0.3933 ZnO-1010 GLU -20.6830 -13.4141 -15.4708 ZnO-1010 GLY -1.3719 -1.0754 -1.2109 ZnO-1010 HID -0.0697 0.0936 0.0123 ZnO-1010 HIE -0.0124 0.0373 0.0125 ZnO-1010 HIP 0.5706 0.5706 0.5706 ZnO-1010 ILE 0.0532 0.0532 0.0532 ZnO-1010 LEU 0.2826 0.2826 0.2826 ZnO-1010 LYS 0.6673 0.6673 0.6673 ZnO-1010 MET -0.0435 0.0847 0.0208 ZnO-1010 PHE 0.3737 0.3737 0.3737 ZnO-1010 PHO -3.8538 -3.4659 -3.6562 ZnO-1010 PRO -1.6595 -1.1417 -1.3783 ZnO-1010 SER 0.0289 0.0723 0.0506 ZnO-1010 THR 0.1138 0.2059 0.1600 ZnO-1010 TRP -0.4075 -0.4075 -0.4075 ZnO-1010 TYR -0.1361 0.0705 -0.0322 ZnO-1010 VAL 0.1442 0.2164 0.1804 ZnO-1010 PRP 0.4239 0.5705 0.4975 ZnO-1010 BUT1 0.1919 0.3512 0.2721 ZnO-1010 BUT2 0.1455 0.2427 0.1942 ZnO-1210 ALA 0.3242 0.4237 0.3741 ZnO-1210 ARG 0.6143 0.7655 0.6902 ZnO-1210 ASN -0.1125 0.1480 0.0199 ZnO-1210 ASP -31.6402 -22.8987 -27.2616 ZnO-1210 CHL 0.3243 0.4791 0.4023 ZnO-1210 CYM -29.2579 -21.0548 -25.1547 ZnO-1210 CYS 0.1965 0.3025 0.2497 ZnO-1210 DGL -6.2484 -3.8171 -4.7284 ZnO-1210 EST 0.0476 0.1784 0.1134 ZnO-1210 ETA 0.1785 0.4376 0.3120 ZnO-1210 GAN -0.5386 -0.3576 -0.4458 ZnO-1210 GLN -0.3470 0.0934 -0.0726 ZnO-1210 GLU -15.4218 -8.2338 -11.4302 ZnO-1210 GLY -1.1469 -0.7442 -0.9198 ZnO-1210 HID -0.1463 -0.0407 -0.0933 ZnO-1210 HIE -0.5300 -0.3807 -0.4548 ZnO-1210 HIP 0.2619 0.4196 0.3418 ZnO-1210 ILE -1.0505 -0.7970 -0.9183 ZnO-1210 LEU 0.3374 0.4361 0.3870 ZnO-1210 LYS 0.7168 0.8459 0.7817 ZnO-1210 MET 0.2824 0.4403 0.3618 ZnO-1210 PHE 0.0187 0.1744 0.0970 ZnO-1210 PHO -6.0151 -4.0782 -4.7852 ZnO-1210 PRO -1.4622 -0.7783 -1.0451 ZnO-1210 SER 0.1243 0.2249 0.1749 ZnO-1210 THR -0.0764 0.1096 0.0173 ZnO-1210 TRP -0.1196 0.0046 -0.0571 ZnO-1210 TYR -0.2711 -0.0908 -0.1798 ZnO-1210 VAL 0.3587 0.4924 0.4258 ZnO-1210 PRP 0.4862 0.6627 0.5750 ZnO-1210 BUT1 0.4649 0.5411 0.5032 ZnO-1210 BUT2 0.3861 0.4879 0.4372 ZnS-110 ALA 0.3065 0.3989 0.3528 ZnS-110 ARG 0.1509 0.3047 0.2283 ZnS-110 ASN -0.0591 0.1297 0.0358 ZnS-110 ASP -3.3030 -2.7298 -2.9931 ZnS-110 CHL 0.1727 0.3637 0.2687 ZnS-110 CYM -5.0462 -3.3546 -4.1225 ZnS-110 CYS 0.1084 0.2019 0.1552 ZnS-110 DGL -2.0836 -1.5296 -1.7912 ZnS-110 EST 0.0834 0.2260 0.1549 ZnS-110 ETA 0.1397 0.3961 0.2730 ZnS-110 GAN -0.1823 0.0829 -0.0427 ZnS-110 GLN -0.0997 0.0940 -0.0020 ZnS-110 GLU -2.7682 -2.4054 -2.5841 ZnS-110 GLY -1.0593 -0.6841 -0.8591 ZnS-110 HID -0.0548 0.1289 0.0376 ZnS-110 HIE -0.0344 0.1128 0.0395 ZnS-110 HIP 0.0031 0.1838 0.0939 ZnS-110 ILE 0.0483 0.1456 0.0971 ZnS-110 LEU -0.0239 0.0670 0.0216 ZnS-110 LYS 0.2257 0.3996 0.3133 ZnS-110 MET 0.1127 0.2328 0.1729 ZnS-110 PHE 0.0508 0.1518 0.1014 ZnS-110 PHO -1.4304 -0.9566 -1.1849 ZnS-110 PRO -0.2958 -0.0819 -0.1881 ZnS-110 SER 0.1958 0.3141 0.2556 ZnS-110 THR 0.2035 0.3223 0.2634 ZnS-110 TRP -0.0123 0.1322 0.0603 ZnS-110 TYR 0.1984 0.3689 0.2844 ZnS-110 VAL -0.0457 0.0566 0.0055 ZnS-110 PRP 0.0679 0.1583 0.1132 ZnS-110 BUT1 0.0443 0.1742 0.1094 ZnS-110 BUT2 -0.0245 0.1126 0.0442 ZnS-110-coated ALA -2.7614 -1.5460 -2.1059 ZnS-110-coated ARG -0.6035 -0.1941 -0.3956 ZnS-110-coated ASN -0.7248 0.0856 -0.2626 ZnS-110-coated ASP 0.1660 0.5942 0.3839 ZnS-110-coated CHL 0.3567 0.6125 0.4854 ZnS-110-coated CYM 0.2933 0.5789 0.4373 ZnS-110-coated CYS -4.0028 -2.6785 -3.2835 ZnS-110-coated DGL -2.6941 -1.6150 -2.0870 ZnS-110-coated EST -3.1836 -2.2954 -2.6984 ZnS-110-coated ETA 0.2983 0.6159 0.4586 ZnS-110-coated GAN -2.4790 -1.5436 -1.9708 ZnS-110-coated GLN -1.5533 -0.6627 -1.0379 ZnS-110-coated GLU -0.8029 -0.2504 -0.5210 ZnS-110-coated GLY -0.5446 -0.1270 -0.3304 ZnS-110-coated HID -3.2488 -2.5635 -2.8942 ZnS-110-coated HIE -3.6763 -2.5624 -3.0432 ZnS-110-coated HIP 0.0997 0.3710 0.2363 ZnS-110-coated ILE -8.4723 -6.5828 -7.4303 ZnS-110-coated LEU -8.8564 -6.7997 -7.7080 ZnS-110-coated LYS 0.2263 0.5825 0.4054 ZnS-110-coated MET -6.8187 -5.2553 -5.9594 ZnS-110-coated PHE -7.5260 -5.9632 -6.6793 ZnS-110-coated PHO -0.3001 0.2128 -0.0390 ZnS-110-coated PRO -3.0245 -2.0987 -2.5438 ZnS-110-coated SER -1.0250 0.0030 -0.4260 ZnS-110-coated THR -1.8738 -0.9593 -1.3736 ZnS-110-coated TRP -7.6404 -5.8637 -6.6482 ZnS-110-coated TYR -10.0630 -7.7044 -8.7183 ZnS-110-coated VAL -5.6957 -4.0216 -4.7973 ZnS-110-coated PRP -7.9331 -4.6245 -5.9519 ZnS-110-coated BUT1 -8.3061 -5.8081 -6.9029 ZnS-110-coated BUT2 -11.1676 -7.4802 -8.9392 ZnS-NP ALA 0.6910 0.8071 0.7493 ZnS-NP ARG 0.7764 0.9332 0.8550 ZnS-NP ASN 0.6373 0.8232 0.7321 ZnS-NP ASP -32.6913 -28.0242 -30.3385 ZnS-NP CHL 0.8376 0.9993 0.9191 ZnS-NP CYM -39.8111 -24.9170 -31.1872 ZnS-NP CYS 0.6270 0.7212 0.6742 ZnS-NP DGL 0.0785 0.4422 0.2694 ZnS-NP EST 0.4217 0.6402 0.5315 ZnS-NP ETA 1.0768 1.6188 1.3855 ZnS-NP GAN 0.5123 0.6601 0.5867 ZnS-NP GLN 0.6316 0.8541 0.7436 ZnS-NP GLU -44.0299 -34.2419 -39.1151 ZnS-NP GLY 0.1418 0.2960 0.2202 ZnS-NP HID 0.5761 0.7610 0.6690 ZnS-NP HIE 0.5330 0.6659 0.5997 ZnS-NP HIP 0.8089 0.9421 0.8757 ZnS-NP ILE 0.6782 0.7894 0.7339 ZnS-NP LEU 0.6090 0.7345 0.6720 ZnS-NP LYS 0.8010 0.9261 0.8638 ZnS-NP MET 0.5657 0.7139 0.6402 ZnS-NP PHE 0.5872 0.7697 0.6790 ZnS-NP PHO -1.7638 -1.2882 -1.5191 ZnS-NP PRO 0.1981 0.5102 0.3564 ZnS-NP SER 0.6465 0.7586 0.7027 ZnS-NP THR 0.6680 0.8191 0.7439 ZnS-NP TRP 0.4433 0.6823 0.5637 ZnS-NP TYR 0.5205 0.6853 0.6032 ZnS-NP VAL 0.5490 0.6526 0.6009 ZnS-NP PRP 0.6868 0.7860 0.7366 ZnS-NP BUT1 0.6106 0.7335 0.6723 ZnS-NP BUT2 0.5902 0.7057 0.6481 CdSe ALA 0.4374 0.5264 0.4822 CdSe ARG 0.8669 0.9862 0.9268 CdSe ASN 0.5681 0.7160 0.6578 CdSe ASP -4.4763 -0.8019 -1.1935 CdSe CHL 0.3726 0.5346 0.4544 CdSe CYM -4.4998 0.1193 -0.2976 CdSe CYS 0.5367 0.6378 0.5875 CdSe DGL 0.6225 0.7551 0.6892 CdSe EST 0.3195 0.4113 0.3656 CdSe ETA 0.7753 0.8431 0.8094 CdSe GAN 0.7432 0.8370 0.7903 CdSe GLN 0.6126 0.7628 0.6919 CdSe GLU -1.2496 1.0141 0.7402 CdSe GLY 0.4534 0.5712 0.5148 CdSe HID 0.3733 0.5257 0.4499 CdSe HIE 0.3823 0.4756 0.4294 CdSe HIP 0.6779 0.8153 0.7472 CdSe ILE 0.4144 0.4923 0.4535 CdSe LEU 0.3260 0.4465 0.3864 CdSe LYS 0.7454 0.8164 0.7810 CdSe MET 0.3450 0.4524 0.3998 CdSe PHE 0.5045 0.6134 0.5592 CdSe PHO 0.6887 0.8198 0.7548 CdSe PRO 0.4171 0.5257 0.4717 CdSe SER 0.5501 0.6808 0.6206 CdSe THR 0.5688 0.6803 0.6248 CdSe TRP 0.5035 0.5883 0.5460 CdSe TYR 0.3228 0.4287 0.3759 CdSe VAL 0.3407 0.4377 0.3894 CdSe PRP 0.2625 0.3507 0.3069 CdSe BUT1 0.2824 0.3815 0.3322 CdSe BUT2 0.3667 0.4653 0.4163