1 MET 1 999.9900 .5321 999.9900 .9587 .9122 .8010 .2928 .5663 .4420 .6524 2 ALA 2 -3.4646 999.9900 999.9900 999.9900 .5367 -1.4640 .3315 .0410 .1620 -.6389 3 ASP 3 -2.5838 -2.4630 999.9900 999.9900 .4469 -1.5333 .5147 .2917 .3846 -.7587 4 THR 4 .2928 999.9900 .2916 999.9900 .4826 .3557 .3321 .5637 .4672 .3926 5 GLY 5 -2.2927 999.9900 999.9900 999.9900 -.4997 -1.3962 -.3147 .5695 .1765 -.6344 6 GLU 6 -3.2255 .6046 999.9900 -1.0323 .5390 -.7785 -.0376 .2904 .1538 -.4769 7 VAL 7 -.0951 999.9900 -1.0788 999.9900 -.3121 -.4953 -.5657 .6547 .1462 -.2794 8 GLN 8 -.3431 -.2368 999.9900 1.3059 -.7286 -.0007 -.6842 .4205 -.0398 -.0444 9 PHE 9 -.0244 .8308 999.9900 999.9900 .9272 .5778 .0367 .3651 .2282 .4271 10 MET 10 -.1025 -.2135 999.9900 .9587 .4206 .2658 -.1459 .6248 .3037 .2570 11 LYS 11 -.6340 -.3555 999.9900 .1731 -.8987 -.3084 .3848 .6388 .5330 -.0741 12 PRO 12 .4011 999.9900 999.9900 999.9900 .4496 .4254 -.5175 .5557 .1085 .2222 13 PHE 13 -.2560 -.6308 999.9900 999.9900 -.4285 -.4384 .4105 .2925 .3416 -.1225 14 ILE 14 -.8522 .6227 999.9900 999.9900 -2.1444 -.7913 .3071 .5312 .4378 -.3071 15 SER 15 -.6212 999.9900 -.7153 999.9900 -.0703 -.4689 .0798 .4032 .2685 -.1848 16 GLU 16 .6833 .7809 999.9900 -1.0323 -2.5035 -.5179 .4633 .6144 .5514 -.1657 17 LYS 17 -2.0221 -.2695 999.9900 1.3036 -1.0384 -.1446 .0632 .5212 .3303 -.0198 18 SER 18 -.5255 999.9900 .3727 999.9900 -.0193 -.0573 .2758 .5455 .4331 .1299 19 SER 19 1.1864 999.9900 -.0289 999.9900 .3088 .4888 .3872 .4443 .4205 .4596 20 LYS 20 -2.2985 -1.8181 999.9900 1.4762 .7460 -.0836 -.6792 .3302 -.0904 -.1096 21 SER 21 .0135 999.9900 -.0289 999.9900 .3088 .0978 -.9384 .6565 -.0080 .0023 22 LEU 22 -.1775 .5315 999.9900 999.9900 .5293 .2944 -.3370 .5174 .1614 .2127 23 GLU 23 -.9070 -.9977 999.9900 -1.0323 -.1867 -.7809 -1.3417 .2686 -.4023 -.6995 24 ILE 24 .1597 .6227 999.9900 999.9900 .2717 .3514 -.0415 .3542 .1893 .2734 25 PRO 25 -.9057 999.9900 999.9900 999.9900 .2426 -.3315 .4389 .2866 .3501 .0156 26 LEU 26 .2872 .8730 999.9900 999.9900 .0933 .4178 .6994 .5795 .6294 .5065 27 GLY 27 1.2494 999.9900 999.9900 999.9900 .3466 .7980 .5406 .6182 .5837 .6887 28 PHE 28 .0766 .8160 999.9900 999.9900 .2815 .3914 .5548 .5404 .5464 .4538 29 ASN 29 .6639 .2165 999.9900 999.9900 -.3577 .1742 .3105 .5190 .4321 .2704 30 GLU 30 .6833 .7809 999.9900 .3501 .2101 .5061 .1636 .3524 .2737 .4234 31 TYR 31 -.7788 -.3119 999.9900 999.9900 .3421 -.2496 .5856 .6269 .6097 .0928 32 PHE 32 -1.3662 .5863 999.9900 999.9900 -.9498 -.5766 .5711 .5165 .5392 -.1284 33 PRO 33 -2.0783 999.9900 999.9900 999.9900 .8563 -.6110 .6377 .6159 .6250 .0079 34 ALA 34 .6648 999.9900 999.9900 999.9900 -1.8670 -.6011 .1055 -.3330 -.1503 -.3574 35 PRO 35 -2.3165 999.9900 999.9900 999.9900 -.8366 -1.5765 -1.2248 .0964 -.4541 -1.0703 36 PHE 36 -.0970 -.6160 999.9900 999.9900 -.0962 -.2697 -.6485 .5782 .0671 -.1759 37 PRO 37 .6201 999.9900 999.9900 999.9900 .4949 .5575 -.0279 .6251 .3530 .4280 38 ILE 38 -1.6523 -.0177 999.9900 999.9900 .9338 -.2454 .1374 .6278 .4235 .0058 39 THR 39 .0643 999.9900 -.8810 999.9900 .3342 -.1609 -.4121 .4010 .0622 -.0987 40 VAL 40 -.3909 999.9900 .5873 999.9900 -.4490 -.0842 -.2763 -.3177 -.3004 -.1693 41 ASP 41 -.5526 -1.5469 999.9900 999.9900 -1.1781 -1.0926 -.3846 .1193 -.0906 -.7086 42 LEU 42 -.0536 -.2519 999.9900 999.9900 .6486 .1144 .2685 .5070 .4076 .2237 43 LEU 43 -.3075 -1.8410 999.9900 999.9900 .0933 -.6851 -.1428 .4705 .2150 -.3455 44 ASP 44 -1.3478 -2.8653 999.9900 999.9900 -.1266 -1.4466 .3921 .2895 .3323 -.7316 45 TYR 45 -.3077 -.7306 999.9900 999.9900 .6984 -.1133 .1209 .3287 .2421 .0219 46 SER 46 .3042 999.9900 .6576 999.9900 .6705 .5441 .5112 .6816 .6106 .5650 47 GLY 47 -.3145 999.9900 999.9900 999.9900 .8277 .2566 .3918 .6953 .5604 .4001 48 ARG 48 -.4155 .4266 999.9900 1.2696 -2.3710 .0359 .3789 -.1220 .0867 .0623 49 SER 49 .0374 999.9900 -.7153 999.9900 -1.9795 -.8858 .2930 .2912 .2920 -.4146 50 TRP 50 -.1712 -1.3095 999.9900 999.9900 .7198 -.2537 -.6506 -.1979 -.3865 -.3219 51 THR 51 -1.0713 999.9900 .2916 999.9900 -1.3910 -.7235 .1301 .4208 .2997 -.3240 52 VAL 52 -.9687 999.9900 -1.0788 999.9900 .8960 -.3838 -.6424 .4455 -.0078 -.2697 53 ARG 53 -.4636 -1.1343 999.9900 .5548 -1.0907 -.3158 -.5955 -.1142 -.3147 -.3270 54 MET 54 -.3503 -1.5870 999.9900 .9587 -.8385 -.4543 .5049 .2051 .3300 -.1845 55 LYS 55 -.2455 -.2831 999.9900 .8634 -1.6664 -.0937 .4811 .4148 .4424 .0611 56 LYS 56 -.6747 .9554 999.9900 .5131 .5062 .3626 -3.2858 -.1654 -1.4656 -.2340 57 ARG 57 -2.0927 .8024 999.9900 1.1817 .5640 .3274 -.4758 .5516 .1235 .2447 58 GLY 58 -2.4582 999.9900 999.9900 999.9900 .0951 -1.1815 -.6379 .6166 .0591 -.5961 59 GLU 59 -.6897 -.5578 999.9900 -1.0323 -1.8950 -1.0437 .4585 .6557 .5735 -.5101 60 LYS 60 -.6439 .0381 999.9900 .2868 -.3378 -.0740 .2211 .4611 .3611 .0446 61 VAL 61 -.7345 999.9900 -.0276 999.9900 -.3781 -.3801 -.7932 .5857 .0112 -.2695 62 PHE 62 .1414 -.2091 999.9900 999.9900 .7573 .2299 -1.4904 .2471 -.4768 -.1107 63 LEU 63 -.0766 -.2519 999.9900 999.9900 -1.5756 -.6347 .3069 .0903 .1806 -.3014 64 THR 64 -3.0201 999.9900 -.8810 999.9900 -.7236 -1.5416 .2492 .2460 .2473 -.8259 65 VAL 65 -.6396 999.9900 .2799 999.9900 .4989 .0464 .2920 .5354 .4340 .1933 66 GLY 66 -1.1938 999.9900 999.9900 999.9900 -1.1231 -1.1585 -.2053 .5977 .2408 -.4812 67 TRP 67 .9492 .5502 999.9900 999.9900 .9378 .8124 .2058 .5447 .4035 .6376 68 GLU 68 .3258 -.3402 999.9900 .3501 -.4821 -.0366 .2750 .0019 .1157 .0218 69 ASN 69 .1214 -1.5725 999.9900 999.9900 .5940 -.2857 -.5591 .4915 .0538 -.1849 70 PHE 70 -.0803 .6387 999.9900 999.9900 .4513 .3365 .4478 .5425 .5030 .4000 71 VAL 71 .8065 999.9900 -1.0788 999.9900 .7810 .1696 -.6549 .5641 .0562 .0836 72 LYS 72 .6780 .3679 999.9900 .1731 -2.6618 -.2540 .4275 .4706 .4526 -.0531 73 ASP 73 .2706 -.5059 999.9900 999.9900 .6026 .1224 .3442 -.6433 -.2318 .0136 74 ASN 74 -.8722 .5017 999.9900 999.9900 -.0996 -.1567 .0422 -.6045 -.3350 -.2065 75 ASN 75 -3.4329 -.5009 999.9900 999.9900 .1006 -1.2777 -1.0205 -1.4625 -1.2783 -1.2632 76 LEU 76 -2.2364 -1.8410 999.9900 999.9900 -.9806 -1.6860 -1.3006 -1.7865 -1.5841 -1.6290 77 GLU 77 -.9196 -.4402 999.9900 -1.0323 .0339 -.5895 .0739 .5606 .3578 -.2873 78 ASP 78 -.2149 -3.1847 999.9900 999.9900 -1.8780 -1.7592 -.1308 .1050 .0068 -1.0607 79 GLY 79 -1.9441 999.9900 999.9900 999.9900 -1.0172 -1.4806 .1795 .3120 .2531 -.6175 80 LYS 80 -.3811 -2.1617 999.9900 .1140 -1.4057 -.7441 -.0620 .3057 .1525 -.4967 81 TYR 81 .2346 .8258 999.9900 999.9900 -1.0119 .0161 -.1338 .4493 .2064 .0728 82 LEU 82 -.3571 .5563 999.9900 999.9900 -.0758 .0411 .1336 .5150 .3561 .1544 83 GLN 83 -.3854 .9979 999.9900 1.3059 .6605 .6447 .0764 .4475 .2929 .5171 84 PHE 84 -.0017 .1608 999.9900 999.9900 -2.2412 -.6940 -.3659 .2537 -.0045 -.4388 85 ILE 85 -.2299 .6227 999.9900 999.9900 -1.0155 -.2076 -.9034 .2184 -.2490 -.2615 86 TYR 86 .2641 .7834 999.9900 999.9900 .1301 .3925 -.8814 .5594 -.0409 .1711 87 ASP 87 -3.3417 -1.7735 999.9900 999.9900 -.4783 -1.8645 -.3062 -1.1008 -.7697 -1.4001 88 ARG 88 -2.5097 1.0858 999.9900 .6901 .7064 .1325 .2161 .4936 .3780 .1960 89 ASP 89 -1.2415 -.2599 999.9900 999.9900 -.3226 -.6080 -2.4620 .2451 -.8829 -.8082 90 ARG 90 -.4248 .7078 999.9900 .1593 -.0761 .1051 -.2437 -.0718 -.1434 .0300 91 THR 91 .4171 999.9900 -.8810 999.9900 .6695 .0685 .4568 .4882 .4751 .2301 92 PHE 92 .1032 .1608 999.9900 999.9900 .2815 .1818 .5550 .6192 .5925 .3439 93 TYR 93 .0500 .5582 999.9900 999.9900 -1.9776 -.4564 .4448 .4010 .4193 -.1047 94 VAL 94 -.3909 999.9900 -.2457 999.9900 -.6089 -.4152 .5257 .5689 .5509 -.0302 95 ILE 95 .0187 -3.0500 999.9900 999.9900 -.4906 -1.1740 -.4479 -.1501 -.2742 -.8240 96 ILE 96 -.4035 -3.0500 999.9900 999.9900 .4912 -.9874 -.3413 .4468 .1184 -.5714 97 TYR 97 -.6832 .2264 999.9900 999.9900 -.7591 -.4053 -1.9977 -.8687 -1.3391 -.8165 98 GLY 98 -3.4864 999.9900 999.9900 999.9900 -2.9933 -3.2398 -1.0104 -3.0996 -2.1711 -2.6474 99 HIS 99 -3.0884 -.1263 999.9900 999.9900 .5967 -.8727 -.5357 -.3135 -.4061 -.6934 100 ASN 100 -.8167 .2165 999.9900 999.9900 -.2632 -.2878 .2623 .4127 .3500 -.0377 101 MET 101 1.1168 .5321 999.9900 1.7963 .6113 1.0141 .3119 .6613 .5157 .8383 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 .3963 .5805 .5016 .3688 Means: -.6336 -.2868 -.2648 .5215 -.2501 -.2839 -.1178 .2715 .1085 -.1458 2.00 refined_19