1 MET 1 999.9900 .8879 999.9900 .9587 -.5376 .4363 .6290 .5738 .5989 .5024 2 THR 2 -1.7819 999.9900 -.2947 999.9900 -1.6680 -1.2482 -.2058 .4698 .1883 -.6961 3 GLU 3 -1.7894 .8225 999.9900 .3501 -2.5035 -.7801 .0042 -.0978 -.0553 -.5356 4 VAL 4 -.0582 999.9900 .1416 999.9900 .5521 .2118 -.2630 .5736 .2250 .1892 5 TYR 5 .2641 -.3119 999.9900 999.9900 -1.9776 -.6751 .2914 .6281 .4878 -.2212 6 ASP 6 -.0277 -2.1980 999.9900 999.9900 .1337 -.6973 -3.6577 .0887 -1.4723 -1.1322 7 LEU 7 -.8032 -2.4128 999.9900 999.9900 -1.0998 -1.4386 -1.2879 .1566 -.4453 -1.0894 8 GLU 8 -.7635 .8332 999.9900 -1.0323 -1.0906 -.5133 -.6614 .3448 -.0744 -.3950 9 ILE 9 -.1408 -.0177 999.9900 999.9900 -1.7278 -.6288 -.9532 .5355 -.0848 -.4608 10 THR 10 .4132 999.9900 -.8810 999.9900 .3342 -.0445 -1.8220 .3569 -.5510 -.3197 11 THR 11 -.8088 999.9900 -.8810 999.9900 .6112 -.3595 -3.6807 .2996 -1.3589 -.8920 12 ASN 12 .5887 -.4258 999.9900 999.9900 .4840 .2157 .3119 .5687 .4617 .3055 13 ALA 13 -.5304 999.9900 999.9900 999.9900 .7458 .1077 .2093 .6269 .4529 .2629 14 THR 14 .4874 999.9900 .0483 999.9900 .3342 .2899 -.2537 .6497 .2733 .2532 15 ASP 15 -.4515 -.2599 999.9900 999.9900 .2628 -.1495 .5472 .4083 .4662 .1014 16 PHE 16 -.0400 .8308 999.9900 999.9900 .7193 .5034 .3593 .4988 .4407 .4736 17 PRO 17 -.2605 999.9900 999.9900 999.9900 .4949 .1172 -.3937 .5857 .1776 .1066 18 MET 18 -.8637 -.1672 999.9900 .9587 .6113 .1348 .4421 .5857 .5258 .2611 19 GLU 19 -.3633 -.5578 999.9900 -1.0323 .7566 -.2992 .1403 .4680 .3315 -.0981 20 LYS 20 -.2345 .0632 999.9900 -.0770 .7872 .0924 -.6751 .0866 -.2308 -.0181 21 LYS 21 -.1867 .8340 999.9900 -.4035 .6576 .0996 .2506 .6126 .4617 .1944 22 TYR 22 .3271 .5297 999.9900 999.9900 .2066 .3545 .5046 .4580 .4774 .4052 23 PRO 23 .6201 999.9900 999.9900 999.9900 .9143 .7672 .2537 .4931 .3934 .5703 24 ALA 24 .3573 999.9900 999.9900 999.9900 .8416 .5995 -.1891 .5405 .2365 .3876 25 GLY 25 -.2363 999.9900 999.9900 999.9900 .2296 -.0034 .3473 .6028 .4892 .2358 26 MET 26 -.4670 -.1672 999.9900 2.2863 .6113 .5658 -.5387 .5744 .1106 .3832 27 SER 27 .1093 999.9900 -.0289 999.9900 -.0193 .0204 -.2632 .2305 .0248 .0057 28 LEU 28 .2140 -1.4996 999.9900 999.9900 .5787 -.2356 .2734 .1325 .1912 -.0602 29 ASN 29 .9642 -2.3357 999.9900 999.9900 .9106 -.1537 .5971 .1303 .3248 .0533 30 ASP 30 .9921 -1.1062 999.9900 999.9900 .7866 .2242 .5340 .3680 .4372 .3149 31 LEU 31 .9913 -2.3037 999.9900 999.9900 .5787 -.2446 .0534 -.0368 .0008 -.1434 32 LYS 32 1.2214 1.0637 999.9900 .4996 -.1497 .6269 -1.2409 .4046 -.2810 .3283 33 LYS 33 .7090 -.2970 999.9900 1.0143 -.3378 .4206 .4315 .1943 .2931 .3898 34 LYS 34 1.0838 -.2178 999.9900 .3240 .6340 .4296 .5563 .3842 .4559 .4412 35 LEU 35 .9913 .8847 999.9900 999.9900 .7139 .8633 .1391 .4766 .3360 .6411 36 GLU 36 .6116 .2661 999.9900 -1.0323 .3899 .0588 -.3462 .3167 .0405 .0343 37 LEU 37 .6509 .5315 999.9900 999.9900 .3346 .5057 .3472 .6894 .5468 .5107 38 VAL 38 -1.1682 999.9900 .8055 999.9900 -.5257 -.2961 .5060 .6737 .6038 .0583 39 VAL 39 -.6856 999.9900 -1.0788 999.9900 .5258 -.4128 .5234 .5838 .5586 -.0263 40 GLY 40 1.1448 999.9900 999.9900 999.9900 .8277 .9862 .3396 .6955 .5373 .7519 41 THR 41 -.7170 999.9900 -.8810 999.9900 -2.7258 -1.4413 .0151 .5490 .3265 -.7519 42 THR 42 .2086 999.9900 -.8810 999.9900 -2.7258 -1.1327 .1535 .3564 .2719 -.5777 43 VAL 43 .7683 999.9900 .3968 999.9900 .6959 .6203 .4306 .3243 .3686 .5232 44 ASP 44 1.3227 -.8657 999.9900 999.9900 -.5661 -.0364 .1984 .5898 .4267 .1358 45 SER 45 .1093 999.9900 -.0289 999.9900 .3749 .1518 -1.0829 .2077 -.3300 -.0840 46 MET 46 -.3206 -.7184 999.9900 .9587 .0476 -.0082 .1416 .5303 .3683 .1065 47 ARG 47 -.6502 1.1699 999.9900 .1593 -.0022 .1672 -.2715 .0462 -.0862 .0872 48 ILE 48 .3543 -.0177 999.9900 999.9900 .8537 .3968 .2465 .6492 .4814 .4172 49 GLN 49 -.5591 1.1250 999.9900 1.3059 .1963 .5170 -.2276 .6441 .2809 .4141 50 LEU 50 -.0977 -1.4036 999.9900 999.9900 -.7775 -.7596 -.3782 .4754 .1197 -.4363 51 PHE 51 -.0244 .5589 999.9900 999.9900 -.0075 .1757 .3304 .1104 .2021 .1936 52 ASP 52 -1.2094 -1.5978 999.9900 999.9900 .6310 -.7254 .1918 .5426 .3964 -.2884 53 GLY 53 .9829 999.9900 999.9900 999.9900 .4883 .7356 .5034 .6314 .5745 .6515 54 ASP 54 -1.9993 -1.2276 999.9900 999.9900 -.7687 -1.3319 .2640 .4631 .3801 -.6537 55 ASP 55 -3.3417 -.5059 999.9900 999.9900 -2.9873 -2.2783 .5634 .4063 .4718 -1.1730 56 GLN 56 -.6030 -.4358 999.9900 1.3059 .1188 .0965 .1033 -.0408 .0192 .0747 57 LEU 57 -.5868 .5315 999.9900 999.9900 .4227 .1225 -.8216 .4939 -.0542 .0079 58 LYS 58 .0419 .0632 999.9900 .6133 -.2082 .2247 -.7470 .5691 .0207 .1351 59 GLY 59 -.6468 999.9900 999.9900 999.9900 .7039 .0286 -1.9724 .6465 -.5174 -.3172 60 GLU 60 -.4615 .7809 999.9900 .3501 .2101 .2199 -.6090 .5097 .0436 .1300 61 LEU 61 -3.7702 .8730 999.9900 999.9900 -.6084 -1.1685 -1.0706 .3569 -.2379 -.8438 62 THR 62 -4.2065 999.9900 -.8810 999.9900 .6695 -1.4727 -.2340 -1.5860 -1.0227 -1.2476 63 ASP 63 -.1512 -.3623 999.9900 999.9900 .8336 .1067 -.1685 .4718 .2050 .1247 64 GLY 64 -1.4779 999.9900 999.9900 999.9900 -2.9933 -2.2356 -.1226 .6401 .3011 -.9884 65 ALA 65 -.4579 999.9900 999.9900 999.9900 .4419 -.0080 .4405 .2752 .3440 .1749 66 LYS 66 -.4999 1.2989 999.9900 1.3036 .8827 .8578 -.5477 .4255 .0200 .5952 67 SER 67 -.2386 999.9900 -.7153 999.9900 .1597 -.2647 -.7287 .3116 -.1219 -.2423 68 LEU 68 .4996 .8730 999.9900 999.9900 .2381 .5369 .4140 .6166 .5322 .5283 69 LYS 69 .8536 -.2970 999.9900 .7184 .3573 .4702 .5968 .6125 .6060 .5086 70 ASP 70 .9343 -1.2611 999.9900 999.9900 .6587 .1106 .6309 .3289 .4547 .2583 71 LEU 71 -.3532 .9108 999.9900 999.9900 .7348 .4308 .4597 .5231 .4967 .4550 72 GLY 72 -.0934 999.9900 999.9900 999.9900 -.2133 -.1534 .3760 .6962 .5539 .1914 73 VAL 73 -.3682 999.9900 .3968 999.9900 .6959 .2415 .3031 .4986 .4171 .3052 74 ARG 74 -2.0927 .7735 999.9900 .7862 .6379 .1782 .4839 .5297 .5107 .2721 75 ASP 75 -.1859 -1.0518 999.9900 999.9900 .1786 -.3530 -.8044 .3781 -.1146 -.2971 76 GLY 76 1.0314 999.9900 999.9900 999.9900 .4101 .7207 .5896 .5785 .5835 .6524 77 TYR 77 -.6610 -1.6488 999.9900 999.9900 -.5629 -.9576 -.0288 .5151 .2885 -.4773 78 ARG 78 -.5160 .7735 999.9900 .7862 .4407 .4541 -.7911 .6488 .0489 .3040 79 ILE 79 .1597 -2.1272 999.9900 999.9900 -1.0155 -.9943 -1.4971 .1672 -.5263 -.8626 80 HIS 80 -.7615 .6357 999.9900 999.9900 -.1902 -.1053 -.5392 .5231 .0805 -.0664 81 ALA 81 -.7587 999.9900 999.9900 999.9900 .6550 -.0518 -.0265 .4963 .2784 .0915 82 VAL 82 -.4049 999.9900 -1.0788 999.9900 .3827 -.3670 .3115 .4821 .4110 -.0615 83 ASP 83 -.1512 -3.7306 999.9900 999.9900 .6856 -1.0654 .2394 .6530 .4807 -.4608 84 VAL 84 -1.4748 999.9900 -.2457 999.9900 -.8010 -.8405 .5315 .6135 .5794 -.2753 85 THR 85 .8748 999.9900 -.8810 999.9900 .4476 .1471 .5652 .4789 .5149 .2971 86 GLY 86 -.0783 999.9900 999.9900 999.9900 .7883 .3550 .6371 .6848 .6636 .5080 87 GLY 87 .8874 999.9900 999.9900 999.9900 .4303 .6588 -.2386 .6124 .2341 .4229 88 ASN 88 -.2782 -1.8756 999.9900 999.9900 .3587 -.5984 .1915 .6109 .4361 -.1985 89 GLU 89 -1.5287 .4305 999.9900 .3501 .1264 -.1554 .5180 .5023 .5088 .0664 90 ASP 90 999.9900 -.9304 999.9900 999.9900 999.9900 -.9304 .3156 .2272 .2651 -.1292 Means: -.2456 -.2805 -.3871 .5052 .0420 -.0827 -.1164 .4223 .1964 .0104 2.00 refined_3