1 MET 1 999.9900 .5321 999.9900 .9587 -.1136 .4591 .5938 .5289 .5584 .5000 2 ALA 2 -3.4646 999.9900 999.9900 999.9900 -2.5165 -2.9906 .0200 .2685 .1650 -1.4232 3 ASP 3 -1.1787 -1.7735 999.9900 999.9900 -.1266 -1.0263 -.2307 .6641 .2913 -.5291 4 THR 4 -1.5232 999.9900 .0483 999.9900 .9813 -.1645 .3834 .5459 .4782 .0871 5 GLY 5 -1.3427 999.9900 999.9900 999.9900 .4101 -.4663 .4329 .5995 .5254 .0250 6 GLU 6 -3.2255 -1.5476 999.9900 .3501 1.0761 -.8367 .0010 -.1992 -.1158 -.5909 7 VAL 7 -.3161 999.9900 .6672 999.9900 .5776 .3096 -.0893 .1679 .0608 .2015 8 GLN 8 -1.1984 -2.2325 999.9900 1.3059 -1.6155 -.9351 -.0421 .1290 .0577 -.6089 9 PHE 9 -.3209 .5389 999.9900 999.9900 -.9498 -.2439 -.1891 .4759 .1988 -.0890 10 MET 10 -.0824 -.2135 999.9900 .9587 .0476 .1776 .0686 .6580 .4124 .2395 11 LYS 11 -.5771 -2.9005 999.9900 1.4762 .2547 -.0541 -.0069 .2953 .1694 .0026 12 PRO 12 -.2605 999.9900 999.9900 999.9900 .7944 .2669 .2300 .6214 .4583 .3463 13 PHE 13 .0900 .8190 999.9900 999.9900 .7573 .5554 -.0107 .3119 .1775 .3935 14 ILE 14 -.0879 .6227 999.9900 999.9900 -2.8566 -.7739 -.2089 .3376 .1099 -.4386 15 SER 15 .4640 999.9900 -.7153 999.9900 .3425 .0304 -.2066 .5899 .2580 .0949 16 GLU 16 -.1289 1.1195 999.9900 -1.0323 .0814 .0099 .3864 .6328 .5301 .1765 17 LYS 17 -2.0221 .0208 999.9900 .2495 -.6710 -.4346 .4273 -.0028 .1764 -.2498 18 SER 18 .4640 999.9900 .3727 999.9900 .3749 .4039 .4775 .5937 .5453 .4566 19 SER 19 .7489 999.9900 -.0289 999.9900 -.5437 .0588 .0106 .4633 .2747 .1301 20 LYS 20 -1.4779 .8340 999.9900 .9312 .3573 .3152 .2539 .5317 .4159 .3374 21 SER 21 .0280 999.9900 -.0289 999.9900 .3425 .1138 .5510 .6234 .5932 .3032 22 LEU 22 -.0766 .5315 999.9900 999.9900 .5293 .3281 .1325 .5762 .3913 .3386 23 GLU 23 -.6642 -.2011 999.9900 -1.0323 -2.5035 -1.1003 .1145 .4486 .3094 -.6397 24 ILE 24 -.2299 .6122 999.9900 999.9900 -.7199 -.1125 .3624 .4238 .3982 .0897 25 PRO 25 .5449 999.9900 999.9900 999.9900 -.6674 -.0613 .5567 .5799 .5703 .2535 26 LEU 26 .8786 .2345 999.9900 999.9900 .6486 .5872 .6570 .6784 .6695 .6194 27 GLY 27 .9829 999.9900 999.9900 999.9900 .6270 .8049 .6558 .6372 .6454 .7257 28 PHE 28 .0766 .4845 999.9900 999.9900 .5495 .3702 .6077 .5961 .6009 .4628 29 ASN 29 .6639 .2165 999.9900 999.9900 .9106 .5970 .3963 .6032 .5170 .5581 30 GLU 30 -.2702 1.1195 999.9900 .3501 .2865 .3715 .4522 .5619 .5162 .4167 31 TYR 31 -.3674 .8376 999.9900 999.9900 -.0463 .1413 .3543 .4724 .4232 .2501 32 PHE 32 -.3437 .5589 999.9900 999.9900 1.0159 .4104 .4733 .0297 .2145 .3468 33 PRO 33 -3.8843 999.9900 999.9900 999.9900 .7944 -1.5449 .4090 .4442 .4295 -.5592 34 ALA 34 -3.4646 999.9900 999.9900 999.9900 .5367 -1.4640 -.8565 .0525 -.3263 -.9330 35 PRO 35 -2.0489 999.9900 999.9900 999.9900 .6931 -.6779 -.1619 .1840 .0399 -.3334 36 PHE 36 -.3673 .1972 999.9900 999.9900 -.3041 -.1581 .1298 .2683 .2106 -.0152 37 PRO 37 -.7236 999.9900 999.9900 999.9900 .6188 -.0524 .3234 .6343 .5047 .2132 38 ILE 38 -1.8127 -3.0500 999.9900 999.9900 .4912 -1.4572 -.2132 .2074 .0321 -.8755 39 THR 39 .2564 999.9900 -.8810 999.9900 .0572 -.1891 -.4072 .6304 .1980 -.0689 40 VAL 40 -.3909 999.9900 -1.0788 999.9900 -.8010 -.7569 -.0769 .4617 .2373 -.3772 41 ASP 41 -.4836 -1.3328 999.9900 999.9900 .1786 -.5459 -1.3645 .2004 -.4516 -.5604 42 LEU 42 -.0536 -1.4036 999.9900 999.9900 .3942 -.3543 -.3284 .2581 .0137 -.2267 43 LEU 43 .0762 -1.5832 999.9900 999.9900 .7348 -.2574 -.4726 .4514 .0664 -.1587 44 ASP 44 -1.0188 -.8657 999.9900 999.9900 .8336 -.3503 .4154 .5678 .5043 -.0135 45 TYR 45 .0017 .4960 999.9900 999.9900 .5127 .3368 .3566 -.1898 .0378 .2354 46 SER 46 .8760 999.9900 -.0289 999.9900 .8558 .5676 .4080 .5929 .5159 .5408 47 GLY 47 .8709 999.9900 999.9900 999.9900 .9364 .9037 .1193 .6997 .4418 .6566 48 ARG 48 -.5733 .3075 999.9900 .6901 -2.3710 -.2513 .3563 .4665 .4206 -.0620 49 SER 49 -.0741 999.9900 .6576 999.9900 .3425 .3087 -.1007 .5490 .2783 .2748 50 TRP 50 .0682 -1.0414 999.9900 999.9900 -1.6678 -.8803 -.7214 .1813 -.1948 -.6362 51 THR 51 -1.0713 999.9900 .2916 999.9900 -.7236 -.5011 -.3387 .3547 .0658 -.2975 52 VAL 52 .0815 999.9900 .8055 999.9900 .6025 .4965 -.5350 .6007 .1275 .3110 53 ARG 53 -.4063 .7158 999.9900 .1593 -1.3564 -.1457 -.3615 .5282 .1575 -.0802 54 MET 54 -.2651 .8879 999.9900 .9587 .0476 .4073 -.3148 .5060 .1640 .3034 55 LYS 55 -.3099 1.2989 999.9900 .1140 -.5755 .1283 .0038 .6720 .3936 .1882 56 LYS 56 -.5163 1.0637 999.9900 .9312 .4783 .5776 -3.8691 -.0270 -1.6279 -.1440 57 ARG 57 -1.5415 .8164 999.9900 .1593 -.0761 -.0965 -.6905 .4580 -.0205 -.1022 58 GLY 58 -3.4864 999.9900 999.9900 999.9900 .2782 -1.6041 -.7456 .5724 -.0134 -.8453 59 GLU 59 -1.0629 -1.4588 999.9900 -1.0323 -1.2865 -1.2101 .3245 .6401 .5086 -.6460 60 LYS 60 -.3038 .1550 999.9900 -.4035 -.5755 -.3063 .4141 .6086 .5275 -.0727 61 VAL 61 .4158 999.9900 -.2457 999.9900 .5258 .2320 .4352 .6929 .5855 .3648 62 PHE 62 .1032 .5589 999.9900 999.9900 -2.2412 -.5264 .2905 .4037 .3565 -.1770 63 LEU 63 -.8349 -1.9980 999.9900 999.9900 -1.5756 -1.4695 -.1004 -.0427 -.0668 -.9103 64 THR 64 -4.2065 999.9900 -.8810 999.9900 .3342 -1.5845 -.1729 -.2028 -.1903 -1.0258 65 VAL 65 -.6396 999.9900 -.2457 999.9900 -.0858 -.3237 .1956 .4625 .3513 -.0626 66 GLY 66 -1.2645 999.9900 999.9900 999.9900 -.3452 -.8048 -.2196 .2941 .0658 -.3838 67 TRP 67 .4280 -.0877 999.9900 999.9900 .4467 .2623 -.0183 .5159 .2933 .2569 68 GLU 68 .4426 -.9977 999.9900 .3501 -1.8950 -.5250 .0797 -.3768 -.1866 -.3995 69 ASN 69 .1214 -.2921 999.9900 999.9900 .4840 .1045 .3421 .5397 .4574 .2390 70 PHE 70 .6259 -.0015 999.9900 999.9900 .9272 .5172 .5363 .6189 .5845 .5413 71 VAL 71 .7683 999.9900 -1.0788 999.9900 .1378 -.0575 .1055 .5798 .3822 .1025 72 LYS 72 .6751 .0632 999.9900 1.2081 -1.4057 .3497 .5363 .5597 .5499 .4064 73 ASP 73 .9921 -1.4542 999.9900 999.9900 -1.3622 -.6081 .3842 .3484 .3633 -.2183 74 ASN 74 .2737 -.5828 999.9900 999.9900 .2129 -.0321 .3267 .3892 .3632 .1239 75 ASN 75 -2.0408 -2.0766 999.9900 999.9900 -.3577 -1.4917 .2149 -.3760 -.1298 -.9272 76 LEU 76 -2.2364 -1.8410 999.9900 999.9900 -.0758 -1.3844 -.6902 .0254 -.2728 -.9636 77 GLU 77 -.6897 .8793 999.9900 -1.0323 .5390 -.0759 -.4834 .3667 .0125 -.0701 78 ASP 78 -.2149 -1.2961 999.9900 999.9900 .3772 -.3779 -.0727 .5642 .2988 -.1285 79 GLY 79 -1.3026 999.9900 999.9900 999.9900 -.3938 -.8482 -.0427 .6442 .3389 -.2737 80 LYS 80 -.3038 .0208 999.9900 -.4035 -.6710 -.3522 -.2361 .3577 .1103 -.2342 81 TYR 81 .4225 .8258 999.9900 999.9900 .3421 .5301 .1333 .5405 .3708 .4528 82 LEU 82 .1006 -1.4996 999.9900 999.9900 -.4635 -.6208 -.1746 .5284 .2355 -.3017 83 GLN 83 -.1803 -.2368 999.9900 1.3059 -.5521 .0842 -.7198 .3405 -.1013 -.0071 84 PHE 84 -.2255 -.8691 999.9900 999.9900 .2172 -.2925 -1.0164 .6020 -.0724 -.2584 85 ILE 85 -.0022 .6227 999.9900 999.9900 .3195 .3133 -.6887 .5939 .0595 .1690 86 TYR 86 -.0287 .5582 999.9900 999.9900 -.2672 .0875 -.5655 -.0910 -.2887 -.0788 87 ASP 87 .2445 -.2599 999.9900 999.9900 -.4783 -.1646 .1288 .1513 .1420 -.0427 88 ARG 88 -2.9267 .7158 999.9900 1.4811 -.0022 .1498 -.5757 -1.1883 -.9330 -.1450 89 ASP 89 -2.8635 -.5059 999.9900 999.9900 .4469 -.9742 -2.4466 -2.0280 -2.2024 -1.4794 90 ARG 90 -2.0927 1.0644 999.9900 .5548 -.4506 -.0739 .2831 .4591 .3857 .0533 91 THR 91 .4909 999.9900 .7650 999.9900 .2504 .5021 .4966 .4760 .4846 .4958 92 PHE 92 .1161 .8396 999.9900 999.9900 .1482 .3679 .4163 .6039 .5257 .4248 93 TYR 93 .0214 .2608 999.9900 999.9900 .2066 .1629 -.1213 .3814 .1719 .1498 94 VAL 94 -.3909 999.9900 .1416 999.9900 -.5257 -.2583 .0208 .6718 .4005 -.0165 95 ILE 95 .2866 .6227 999.9900 999.9900 .3195 .4096 -.3410 .5573 .1830 .2890 96 ILE 96 -.0022 -.4893 999.9900 999.9900 .4912 -.0001 -.4178 .5995 .1756 .0363 97 TYR 97 -.3077 -.7306 999.9900 999.9900 -.2672 -.4352 .1615 .5109 .3654 -.1266 98 GLY 98 -3.4864 999.9900 999.9900 999.9900 -1.7465 -2.6164 -.1807 .5254 .2116 -1.2220 99 HIS 99 -1.6168 .5385 999.9900 999.9900 .5967 -.1606 -.0426 .4531 .2466 -.0142 100 ASN 100 -.5865 -1.0148 999.9900 999.9900 -.4633 -.6882 -.4308 .4016 .0548 -.4188 101 MET 101 -1.1708 .5321 999.9900 1.7963 .0476 .3013 -.7643 .5781 .0188 .1698 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 -.3817 .1530 -.0762 -.0330 Means: -.5893 -.1843 -.0702 .4744 -.1086 -.1995 -.0634 .3714 .1894 -.0634 2.00 refined_20