1 MET 1 999.9900 -2.5481 999.9900 .9587 .3104 -.4263 -.3526 .2055 -.0482 -.2852 2 ALA 2 -3.4646 999.9900 999.9900 999.9900 -.1129 -1.7887 .1673 .2195 .1978 -.7977 3 ASP 3 -1.0681 -.3515 999.9900 999.9900 -2.9873 -1.4689 .4873 .4609 .4719 -.6917 4 THR 4 .1421 999.9900 .8779 999.9900 -.2561 .2546 -.1171 .4904 .2373 .2274 5 GLY 5 -1.7786 999.9900 999.9900 999.9900 .8897 -.4444 -.1657 .4113 .1549 -.1608 6 GLU 6 -3.2255 .8225 999.9900 -1.0323 .7127 -.6807 -.1695 -.2133 -.1951 -.5176 7 VAL 7 -.3909 999.9900 -.5532 999.9900 .1378 -.2688 -.8621 .5528 -.0367 -.2231 8 GLN 8 -.4424 -.6527 999.9900 1.3059 .6605 .2178 -1.0589 .5382 -.1273 .0584 9 PHE 9 .1414 .7639 999.9900 999.9900 .6382 .5145 -.4464 .4288 .0641 .3052 10 MET 10 -.1559 .0095 999.9900 .9587 -.3043 .1270 -.3256 .5425 .1808 .1208 11 LYS 11 -.7523 .1550 999.9900 -.4035 -.8987 -.4606 .2675 .3984 .3439 -.2339 12 PRO 12 .6201 999.9900 999.9900 999.9900 .2989 .4595 -.5924 .3600 -.0368 .1717 13 PHE 13 -.3673 -.1636 999.9900 999.9900 .7193 .0628 .3733 .0088 .1607 .1141 14 ILE 14 .3543 -.0177 999.9900 999.9900 -2.1444 -.6026 -.0251 .3249 .1791 -.3016 15 SER 15 .6370 999.9900 -.7153 999.9900 .3749 .0989 .4888 .2753 .3643 .2121 16 GLU 16 -.2326 -2.8418 999.9900 -1.0323 -.3220 -1.1072 .2137 .3054 .2672 -.6516 17 LYS 17 -1.4779 1.1488 999.9900 1.4536 -2.0338 .1089 -.1744 .3076 .1068 .0968 18 SER 18 -.1309 999.9900 -.7153 999.9900 .0290 -.2724 .1373 .5664 .3876 -.0227 19 SER 19 .8651 999.9900 -.7153 999.9900 .3088 .1529 -.0601 .5698 .3073 .1936 20 LYS 20 -2.5748 1.2989 999.9900 .1140 -.1497 -.2395 -.0695 .4638 .2416 -.1148 21 SER 21 .0280 999.9900 .8786 999.9900 .6705 .5257 .1474 .0275 .0775 .3504 22 LEU 22 -.3571 -2.7185 999.9900 999.9900 -.9806 -1.3521 .0666 .0209 .0399 -.7938 23 GLU 23 -.5578 -.7564 999.9900 -1.0323 .6424 -.4260 .0119 .6365 .3762 -.1759 24 ILE 24 .4877 -.0177 999.9900 999.9900 -1.2029 -.2443 .5911 .4465 .5067 .0609 25 PRO 25 .6201 999.9900 999.9900 999.9900 -.8366 -.1082 .4631 .6167 .5527 .2158 26 LEU 26 .2872 -1.4996 999.9900 999.9900 .7348 -.1592 .5636 .1486 .3215 .0469 27 GLY 27 1.2494 999.9900 999.9900 999.9900 -.0291 .6101 .4358 .6946 .5796 .5877 28 PHE 28 .0766 .3244 999.9900 999.9900 .5949 .3319 .4782 .4628 .4692 .3874 29 ASN 29 1.1272 -.3237 999.9900 999.9900 -.4633 .1134 .4421 .1769 .2874 .1918 30 GLU 30 -.2702 1.1195 999.9900 .3501 .6899 .4723 .3462 .6456 .5208 .4802 31 TYR 31 .3338 .6919 999.9900 999.9900 .5630 .5295 .3995 .4067 .4037 .4790 32 PHE 32 -1.5081 .1164 999.9900 999.9900 -1.5955 -.9957 .0609 .0074 .0297 -.5838 33 PRO 33 -.7236 999.9900 999.9900 999.9900 -.1935 -.4585 -1.6639 .1026 -.6335 -.6196 34 ALA 34 -.4433 999.9900 999.9900 999.9900 -3.1661 -1.8047 .3033 .1742 .2280 -.7830 35 PRO 35 .4049 999.9900 999.9900 999.9900 -1.6867 -.6409 .4467 .1153 .2534 -.1800 36 PHE 36 -.8715 -.5729 999.9900 999.9900 .3981 -.3488 -.1785 .4425 .1838 -.1565 37 PRO 37 .3744 999.9900 999.9900 999.9900 .4949 .4347 -.7749 .4686 -.0495 .1408 38 ILE 38 -1.3063 -.0177 999.9900 999.9900 .7362 -.1960 .0850 .4651 .3068 -.0075 39 THR 39 .4132 999.9900 -.8810 999.9900 .6112 .0478 -.1153 .5917 .2971 .1240 40 VAL 40 -.0582 999.9900 .5873 999.9900 .5258 .3516 -.1696 -.1028 -.1306 .1565 41 ASP 41 -.9509 -.7868 999.9900 999.9900 .5431 -.3982 -.2555 .2676 .0497 -.2365 42 LEU 42 .0291 .5280 999.9900 999.9900 .3648 .3073 -.0073 .1829 .1036 .2195 43 LEU 43 -.3896 -1.8410 999.9900 999.9900 .0933 -.7125 .2331 .1383 .1778 -.3532 44 ASP 44 -1.0941 -1.7105 999.9900 999.9900 -.7687 -1.1911 .2646 .2044 .2294 -.6209 45 TYR 45 .6431 -.7306 999.9900 999.9900 .2769 .0631 .4068 .4443 .4287 .2081 46 SER 46 -1.8383 999.9900 -.7153 999.9900 -.1244 -.8927 .2635 .4243 .3573 -.3981 47 GLY 47 -3.4864 999.9900 999.9900 999.9900 .6890 -1.3987 .5421 .1356 .3163 -.5299 48 ARG 48 -.9010 .0684 999.9900 .1593 -.8847 -.2797 -1.1141 .5423 -.1479 -.2815 49 SER 49 -.2734 999.9900 .3727 999.9900 .3425 .1473 -1.4702 .3917 -.3841 -.1274 50 TRP 50 -.6038 -.8273 999.9900 999.9900 .4467 -.3281 -1.7348 .4007 -.4891 -.4637 51 THR 51 -1.0713 999.9900 .0483 999.9900 .3342 -.2296 -.3330 .1716 -.0386 -.1700 52 VAL 52 -.0145 999.9900 -1.0788 999.9900 -.5257 -.5396 -1.8770 .5222 -.4775 -.5947 53 ARG 53 -.5160 1.1781 999.9900 1.3169 -.8847 .4823 -.8718 .4800 -.0832 .2885 54 MET 54 -.2651 .4901 999.9900 .9587 -.8385 .0863 -1.6894 -.1105 -.7684 -.2425 55 LYS 55 -.4160 -.2970 999.9900 -.4035 -2.0338 -.7108 -.4555 .0460 -.1630 -.5662 56 LYS 56 -1.1367 .2033 999.9900 .3240 -1.4057 -.3382 -4.0755 -.7187 -2.1173 -.9265 57 ARG 57 -1.4842 .8164 999.9900 .5548 .2983 .1480 -.3636 .4608 .1173 .1196 58 GLY 58 -1.1938 999.9900 999.9900 999.9900 .2296 -.4821 -1.0450 .6707 -.0918 -.3346 59 GLU 59 -1.0162 .6231 999.9900 .3501 -.6780 -.1803 .3844 .4997 .4517 .0272 60 LYS 60 -.3414 -.0529 999.9900 .1731 .2547 .0413 .5478 .3908 .4562 .1636 61 VAL 61 .4158 999.9900 -1.0788 999.9900 .2853 -.1259 -1.8688 -.0152 -.7875 -.4523 62 PHE 62 -.3916 .5902 999.9900 999.9900 -.3041 -.0352 -.2291 .0693 -.0551 -.0531 63 LEU 63 -.5127 -1.4996 999.9900 999.9900 .6486 -.4546 -.7715 -.2039 -.4404 -.4678 64 THR 64 -4.2065 999.9900 -.8810 999.9900 -.7236 -1.9371 -.2560 .2671 .0492 -1.1600 65 VAL 65 -1.2071 999.9900 -1.0788 999.9900 -1.0415 -1.1091 -.0096 .3987 .2286 -.5877 66 GLY 66 -1.5840 999.9900 999.9900 999.9900 .2296 -.6772 -.1369 .4661 .1981 -.2563 67 TRP 67 .2222 .5502 999.9900 999.9900 -.9146 -.0474 .0100 .4567 .2706 .0649 68 GLU 68 .4426 .8332 999.9900 -1.0323 .2101 .1134 .2191 .3749 .3100 .1746 69 ASN 69 1.3908 -1.5725 999.9900 999.9900 .3127 .0437 -.1010 .5815 .2971 .1223 70 PHE 70 .6259 -.0015 999.9900 999.9900 -.5721 .0174 .3083 .5347 .4404 .1791 71 VAL 71 .9834 999.9900 -1.0788 999.9900 .6959 .2002 .1645 .5962 .4164 .2723 72 LYS 72 .8536 1.1776 999.9900 1.4207 -.4892 .8767 .3679 .2241 .2840 .7108 73 ASP 73 1.3227 -.2599 999.9900 999.9900 .2628 .4419 .3685 .3068 .3325 .4002 74 ASN 74 -.1320 -2.3357 999.9900 999.9900 -.0278 -.8319 .4423 .2096 .3066 -.3687 75 ASN 75 -2.5793 -1.4522 999.9900 999.9900 .0387 -1.3309 .1723 .2784 .2342 -.7084 76 LEU 76 -.9033 -2.9612 999.9900 999.9900 -.3368 -1.4004 -.3742 .0186 -.1451 -.9114 77 GLU 77 -2.1524 -.1645 999.9900 -1.0323 .0339 -.8288 .4124 .3262 .3621 -.4295 78 ASP 78 -1.3872 -1.2961 999.9900 999.9900 .4469 -.7455 .0143 .5528 .3284 -.3339 79 GLY 79 -1.3026 999.9900 999.9900 999.9900 .8016 -.2505 .1208 .5267 .3463 .0366 80 LYS 80 -.7069 1.1488 999.9900 1.0822 -1.4057 .2401 .5791 .5495 .5618 .3328 81 TYR 81 .5758 .0164 999.9900 999.9900 -.0463 .1820 -1.1489 .5553 -.1548 -.0095 82 LEU 82 -.6392 -2.9612 999.9900 999.9900 -.0758 -1.2254 -.2448 .2488 .0431 -.7345 83 GLN 83 -.4424 .8911 999.9900 1.3059 -.5521 .3006 -.6756 .0165 -.2719 .0906 84 PHE 84 -.2255 .9147 999.9900 999.9900 .2815 .3236 -.9266 .5454 -.0679 .1179 85 ILE 85 -.2299 -2.2551 999.9900 999.9900 .0546 -.8101 -.5765 .3548 -.0332 -.5304 86 TYR 86 .3730 .7834 999.9900 999.9900 -1.9776 -.2737 -.9322 .6726 .0039 -.2162 87 ASP 87 -1.0941 -.3302 999.9900 999.9900 .0868 -.4458 .3712 -.3522 -.0508 -.2637 88 ARG 88 -2.9267 .1897 999.9900 .1593 .3956 -.4046 .4726 .1940 .3101 -.1937 89 ASP 89 -2.8635 -1.2611 999.9900 999.9900 .7866 -1.1127 -.9833 -.9043 -.9372 -1.0451 90 ARG 90 -1.5415 1.0644 999.9900 .1593 -.1565 -.0630 .4768 .6087 .5537 .1101 91 THR 91 .1314 999.9900 -.2947 999.9900 .5490 .1286 .1486 .4220 .3080 .1913 92 PHE 92 -.0244 .1608 999.9900 999.9900 -2.2412 -.7016 -.0553 .3529 .1828 -.3614 93 TYR 93 .2641 .7834 999.9900 999.9900 -1.0119 .0119 .4194 .2127 .2988 .1335 94 VAL 94 .5332 999.9900 .5873 999.9900 -.3781 .2475 .5101 .6475 .5903 .3800 95 ILE 95 .1597 .6227 999.9900 999.9900 .2717 .3514 -.0397 .5630 .3119 .3155 96 ILE 96 -.4035 .2838 999.9900 999.9900 -1.4322 -.5173 .0394 .5726 .3504 -.1880 97 TYR 97 -.2386 .5297 999.9900 999.9900 .7784 .3565 -.4804 .4995 .0912 .2177 98 GLY 98 -2.4582 999.9900 999.9900 999.9900 .3466 -1.0558 -.0486 .4020 .2018 -.4395 99 HIS 99 -.9209 -.9211 999.9900 999.9900 .5967 -.4151 .6093 .5921 .5993 -.0088 100 ASN 100 -3.4329 -1.3461 999.9900 999.9900 .5588 -1.4067 .1917 .0434 .1052 -.7970 101 MET 101 -2.6662 .0095 999.9900 .9587 -.1136 -.4529 .0583 .5671 .3551 -.1977 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 -.0340 .3159 .1660 .1372 Means: -.5920 -.2672 -.3318 .3642 -.1685 -.2645 -.1631 .3203 .1180 -.1320 2.00 refined_12