1 MET 1 999.9900 .8879 999.9900 .9587 .9122 .9196 .5369 .6606 .6044 .7913 2 GLY 2 -.8931 999.9900 999.9900 999.9900 .7185 -.0873 .5002 .6362 .5757 .2404 3 HIS 3 -1.7665 .3722 999.9900 999.9900 .5185 -.2920 .4156 .2017 .2908 -.0517 4 HIS 4 -.7145 .8055 999.9900 999.9900 .6686 .2532 -.0420 .5061 .2777 .2447 5 HIS 5 -.0795 -.8163 999.9900 999.9900 -.3908 -.4288 -.0632 .5418 .2897 -.1616 6 HIS 6 -1.1190 .6586 999.9900 999.9900 .5967 .0454 .5496 .4604 .4976 .2292 7 HIS 7 .8571 -.4813 999.9900 999.9900 .7352 .3703 .4432 .3808 .4068 .3870 8 HIS 8 -3.0884 .6586 999.9900 999.9900 .3381 -.6972 .2993 .0916 .1782 -.3401 9 LEU 9 -3.7702 .5315 999.9900 999.9900 -2.5031 -1.9139 -.1292 -.1162 -.1216 -1.1974 10 GLU 10 -.9870 .7809 999.9900 -1.0323 .0814 -.2893 -.3566 .3781 .0720 -.1893 11 MET 11 -1.1708 .8879 999.9900 .9587 .6113 .3218 -.1894 .6575 .3047 .2925 12 ALA 12 -1.1963 999.9900 999.9900 999.9900 .9520 -.1221 -.7527 .6621 .0726 -.0837 13 SER 13 -.4317 999.9900 .3727 999.9900 .6931 .2114 -.3469 .6301 .2230 .1835 14 GLU 14 -1.7373 .8332 999.9900 -1.0323 -.5746 -.6277 .2375 .4821 .3802 -.2986 15 GLU 15 -3.2255 -.7564 999.9900 .3501 -1.0906 -1.1806 -.9187 -.0654 -.4210 -.9511 16 GLY 16 .1996 999.9900 999.9900 999.9900 -.3452 -.0728 -.0638 .6058 .3082 .0991 17 GLN 17 -.9041 -.0698 999.9900 1.3059 .5636 .2239 -1.4214 .1475 -.5062 -.0631 18 VAL 18 .4077 999.9900 -.2457 999.9900 -1.0415 -.2932 .3488 .3048 .3232 -.0452 19 ILE 19 -.4647 .6227 999.9900 999.9900 .2216 .1265 .1342 .2081 .1773 .1444 20 ALA 20 -.7791 999.9900 999.9900 999.9900 .9520 .0865 -.4235 .6932 .2279 .1107 21 CYS 21 .1005 999.9900 .1296 999.9900 .0994 .1098 -1.3011 .5510 -.2207 -.0841 22 HIS 22 -.7615 1.0771 999.9900 999.9900 -.6493 -.1112 .3716 .5764 .4911 .1229 23 THR 23 .3976 999.9900 .2916 999.9900 .3342 .3411 .2937 .5735 .4569 .3781 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .1768 -.3937 .0987 .4230 .2879 -.1319 25 GLU 25 .1185 .7809 999.9900 .3501 .5112 .4402 .6468 .6061 .6231 .5023 26 THR 26 .9379 999.9900 .2916 999.9900 .6695 .6330 .4667 .6004 .5447 .5932 27 TRP 27 .3500 -.3628 999.9900 999.9900 .8342 .2738 .6054 .4519 .5158 .3757 28 ASN 28 1.3908 .1235 999.9900 999.9900 .5940 .7028 .4808 .5429 .5170 .6264 29 GLU 29 .7157 .7809 999.9900 -1.0323 1.0761 .3851 .6526 .5854 .6134 .4631 30 GLN 30 1.2265 .4956 999.9900 1.3059 .7055 .9334 -.3766 .6016 .1940 .6597 31 LEU 31 .9913 .8847 999.9900 999.9900 -.0758 .6001 -.7380 .6262 .0578 .3377 32 GLN 32 1.2265 1.1250 999.9900 1.3059 .3348 .9980 .5204 .5942 .5634 .8511 33 LYS 33 .9451 -2.9005 999.9900 .6315 .4783 -.0428 .3973 .3715 .3822 .0793 34 ALA 34 .6496 999.9900 999.9900 999.9900 .5367 .5932 .5646 .6946 .6404 .6114 35 ASN 35 -.1896 .3778 999.9900 999.9900 -.0278 .0535 .0898 .3014 .2132 .1103 36 GLU 36 1.0761 -.3559 999.9900 .3501 -.6780 .0981 .5876 .6621 .6311 .2737 37 SER 37 .2458 999.9900 -.0289 999.9900 .8922 .3697 .2657 .6258 .4757 .4001 38 LYS 38 -1.1367 .0713 999.9900 .2495 -.3378 -.1808 -.6134 -.0083 -.2605 -.2180 39 THR 39 -.3748 999.9900 -.2947 999.9900 .7766 .0357 -3.3715 .4486 -1.1431 -.5632 40 LEU 40 -.1836 .5315 999.9900 999.9900 -.9806 -.2109 .0830 .1968 .1494 -.0706 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .2853 -.1606 -.0162 .5023 .2863 .0009 42 VAL 42 .3894 999.9900 .6672 999.9900 -.7002 .1188 -.1259 .5321 .2579 .1525 43 VAL 43 .3372 999.9900 -.2457 999.9900 .5776 .2230 -.0765 .6532 .3491 .2491 44 ASP 44 -.1930 -1.4542 999.9900 999.9900 -1.0225 -.8899 -.1965 .5431 .2349 -.4646 45 PHE 45 -.2457 .8396 999.9900 999.9900 -.9498 -.1186 -.7850 .5406 -.0118 -.1201 46 THR 46 -.5585 999.9900 .0483 999.9900 -.2561 -.2555 -.3786 .4972 .1323 -.1296 47 ALA 47 -.7587 999.9900 999.9900 999.9900 -.2278 -.4932 -.3287 .4612 .1321 -.2135 48 SER 48 .6370 999.9900 -.0289 999.9900 -.8619 -.0846 .3800 .5016 .4509 .1256 49 TRP 49 -1.1250 -.3018 999.9900 999.9900 -.1614 -.5294 .4789 .2584 .3503 -.1702 50 CYS 50 -.0684 -1.5342 999.9900 .2382 -1.7809 -.7863 .5847 .0391 .2665 -.4202 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .2296 -.4062 .2650 -.5802 -.2045 -.2819 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4496 .5334 -.0013 .4778 .2782 .3858 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .4013 -.0759 -.1350 .2470 .0879 -.0320 54 ARG 54 .8469 .8024 999.9900 .5548 .7064 .6931 .5796 .1012 .3005 .5923 55 PHE 55 .6090 .5747 999.9900 999.9900 -2.2412 -.3525 .4272 .4969 .4679 -.0267 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .6034 -.5770 .3155 .5687 .4632 -.1693 57 ALA 57 .0860 999.9900 999.9900 999.9900 .3801 .2331 -.5981 -.2501 -.3951 -.0955 58 PRO 58 .4698 999.9900 999.9900 999.9900 .6931 .5815 .5153 .6062 .5683 .5711 59 PHE 59 .8041 .5902 999.9900 999.9900 .3981 .5975 .5531 .5934 .5766 .5878 60 PHE 60 .7405 .4845 999.9900 999.9900 .0736 .4329 .6377 .6030 .6175 .5079 61 ALA 61 .8001 999.9900 999.9900 999.9900 .0520 .4260 .6513 .6797 .6679 .5458 62 ASP 62 .6354 -1.1062 999.9900 999.9900 -.3974 -.2894 .0289 .3171 .1970 -.1044 63 LEU 63 .4996 .8847 999.9900 999.9900 .0933 .4925 .3177 .4686 .4057 .4528 64 ALA 64 .9879 999.9900 999.9900 999.9900 .2671 .6275 .5490 .6844 .6280 .6221 65 LYS 65 .0670 .7020 999.9900 1.5973 -.4892 .6949 .5739 .5472 .5583 .6565 66 LYS 66 1.2214 -.2970 999.9900 -.4035 -.5755 -.0916 .4711 .5008 .4885 .0734 67 LEU 67 -1.4828 -1.4996 999.9900 999.9900 -3.2047 -2.0624 .4231 .3731 .3939 -1.0782 68 PRO 68 -2.7614 999.9900 999.9900 999.9900 .4949 -1.1333 .1682 .3397 .2682 -.4397 69 ASN 69 -1.1872 .0628 999.9900 999.9900 -.1777 -.4340 .2854 .4047 .3550 -.1224 70 VAL 70 .4158 999.9900 .7395 999.9900 .1378 .4310 .2107 .4689 .3613 .3945 71 LEU 71 -.2787 .5315 999.9900 999.9900 .7348 .3292 .1619 .6576 .4511 .3614 72 PHE 72 .1161 .5510 999.9900 999.9900 -.5721 .0317 -.6552 .5798 .0652 .0039 73 LEU 73 -.6392 -.0234 999.9900 999.9900 .1683 -.1648 -.0678 .4936 .2597 -.0137 74 LYS 74 -.3286 -.2178 999.9900 .4996 .5595 .2025 -.2134 .5352 .2233 .1906 75 VAL 75 .1158 999.9900 .5873 999.9900 -.3121 .1303 .1419 .6679 .4487 .2402 76 ASP 76 -.1054 -1.1646 999.9900 999.9900 -.5661 -.6120 -.5610 .3847 -.0093 -.4025 77 THR 77 -.3004 999.9900 -.8810 999.9900 -.6102 -.5972 .2926 .2280 .2549 -.2542 78 ASP 78 .2706 -.7325 999.9900 999.9900 -.7687 -.4102 .6388 .2812 .4302 -.0621 79 GLU 79 -1.4314 .6687 999.9900 -1.0323 .3223 -.3682 .4098 .3013 .3465 -.1269 80 LEU 80 -2.0617 -1.4996 999.9900 999.9900 -1.3910 -1.6508 -.8869 -.0632 -.4064 -1.1805 81 LYS 81 .6780 .5334 999.9900 1.4618 .1791 .8628 .1734 -.0850 .0227 .6289 82 SER 82 1.1864 999.9900 -.0289 999.9900 .3425 .5000 .5096 .4237 .4595 .4866 83 VAL 83 1.0462 999.9900 .5873 999.9900 .2853 .6396 .6432 .5595 .5944 .6243 84 ALA 84 .8241 999.9900 999.9900 999.9900 .2908 .5575 .5438 .6848 .6261 .5859 85 SER 85 .8760 999.9900 -.7153 999.9900 .2374 .1327 .5632 .6732 .6274 .3269 86 ASP 86 1.3227 -.5059 999.9900 999.9900 .0375 .2848 .2072 .6493 .4651 .3422 87 TRP 87 -1.1250 .9281 999.9900 999.9900 -.9146 -.3705 .5854 .6657 .6322 .0279 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 .5367 -1.4640 -.0424 -.1372 -.0977 -.7769 89 ILE 89 -.8627 .6227 999.9900 999.9900 .1689 -.0237 -.6903 .3576 -.0790 -.0807 90 GLN 90 -1.4685 .6816 999.9900 2.7911 -.9446 .2649 .0706 .6018 .3805 .2887 91 ALA 91 -1.1448 999.9900 999.9900 999.9900 .6550 -.2449 -.7174 .6257 .0661 -.1454 92 MET 92 -.3657 .6585 999.9900 .9587 -1.9874 -.1840 .5065 .3689 .4262 .0232 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.4005 -.7471 -.8315 .6128 .0110 -.4282 94 THR 94 .4874 999.9900 .2916 999.9900 .6112 .4634 -1.1615 .5743 -.1489 .1606 95 PHE 95 -.2457 .1033 999.9900 999.9900 -.0962 -.0795 -2.3788 .2517 -.8443 -.4731 96 MET 96 -.3206 -.1672 999.9900 .9587 -.3043 .0416 -1.7397 .4455 -.4650 -.1879 97 PHE 97 -.2457 .5510 999.9900 999.9900 .7573 .3542 -2.5223 .5076 -.7549 -.1904 98 LEU 98 -1.1512 .5280 999.9900 999.9900 -.0758 -.2330 -1.1623 .2823 -.3197 -.3158 99 LYS 99 -.6960 .4083 999.9900 .4405 .5595 .2306 -.9928 .3718 -.1968 .0760 100 GLU 100 -1.4945 1.0525 999.9900 .3501 .0814 -.0026 .4407 .5058 .4786 .1560 101 GLY 101 1.0023 999.9900 999.9900 999.9900 .7883 .8953 .4529 .6654 .5710 .7272 102 LYS 102 -.3350 .8340 999.9900 .1140 .4783 .2411 .3952 .6478 .5425 .3212 103 ILE 103 -.8418 .6122 999.9900 999.9900 -.8571 -.3622 .5424 .5705 .5588 .0052 104 LEU 104 -3.3085 .5236 999.9900 999.9900 -1.5756 -1.4535 -.3283 .5796 .2013 -.8218 105 ASP 105 -.6293 -3.1847 999.9900 999.9900 .7118 -1.0341 -.0171 .5399 .3078 -.5159 106 LYS 106 -.2799 .0381 999.9900 -.0397 -.4892 -.1621 .1423 .5311 .3691 -.0196 107 VAL 107 .1158 999.9900 .5873 999.9900 .8960 .5330 .2872 .5035 .4134 .4780 108 VAL 108 .3116 999.9900 -1.0788 999.9900 .5258 -.0804 .2592 .5293 .4167 .1094 109 GLY 109 -.4135 999.9900 999.9900 999.9900 .0351 -.1892 .4269 .4238 .4252 .1181 110 ALA 110 -1.7824 999.9900 999.9900 999.9900 -1.6579 -1.7201 -.3006 .3233 .0633 -.8544 111 LYS 111 -.9887 1.2989 999.9900 -.4035 -.5755 -.2145 -.6801 .1822 -.1771 -.2243 112 LYS 112 1.0429 .8340 999.9900 .1731 .7669 .5980 .4849 .5993 .5517 .5820 113 ASP 113 1.0815 -.2599 999.9900 999.9900 .7118 .5111 .6435 .6412 .6421 .5636 114 GLU 114 .6833 .7809 999.9900 -1.0323 .3899 .2054 .4037 .6098 .5239 .3059 115 LEU 115 .9913 .3099 999.9900 999.9900 -.4635 .2792 .2439 .5708 .4346 .3305 116 GLN 116 1.0064 .0182 999.9900 1.3059 .5636 .7235 .3352 .6371 .5113 .6444 117 SER 117 1.1864 999.9900 -.7153 999.9900 .5215 .3308 .4031 .5809 .5068 .3953 118 THR 118 .7717 999.9900 .6346 999.9900 -.6102 .2654 .2852 .5528 .4413 .3268 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .5300 .5063 .5374 .5561 .5483 .5225 120 ALA 120 .8001 999.9900 999.9900 999.9900 .0520 .4260 .6344 .6285 .6310 .5287 121 LYS 121 1.0429 .8596 999.9900 .1140 .2547 .4770 .0767 .0520 .0623 .3591 122 HIS 122 -.9818 .2086 999.9900 999.9900 -1.6368 -.8033 .4600 .6750 .5854 -.2550 123 LEU 123 -1.4617 -1.5262 999.9900 999.9900 -.0758 -1.0212 -.7026 .5041 .0013 -.6524 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .0618 .2597 .1749 .1608 Means: -.2007 .1038 -.0497 .4031 -.0199 -.0038 .0019 .4503 .2629 .0854 2.00 refined_2