1 MET 1 999.9900 -1.5870 999.9900 .9587 .5203 -.0360 .3469 .4572 .4070 .1392 2 ALA 2 -1.8133 999.9900 999.9900 999.9900 -.1129 -.9631 -.1404 .3237 .1303 -.4357 3 ASP 3 -.1930 -1.3712 999.9900 999.9900 .6026 -.3205 -.0730 .4871 .2537 -.1095 4 THR 4 -1.1887 999.9900 1.1473 999.9900 -2.7258 -.9224 -.1704 .6023 .2803 -.4670 5 GLY 5 -.4748 999.9900 999.9900 999.9900 -1.0172 -.7460 -1.1632 .5088 -.2343 -.5366 6 GLU 6 -.6163 -.6022 999.9900 .3501 .4526 -.1039 -.1008 .5109 .2560 -.0009 7 VAL 7 .0764 999.9900 -.0276 999.9900 .3827 .1439 -.5856 .5758 .0919 .0844 8 GLN 8 -.3746 .6267 999.9900 1.3059 .3348 .4732 -.8202 .3396 -.1437 .2354 9 PHE 9 -.0559 .4845 999.9900 999.9900 .5949 .3412 -.1895 .5021 .2139 .2672 10 MET 10 -.0824 -.2135 999.9900 1.7963 .8447 .5863 .0797 .5780 .3704 .5005 11 LYS 11 -.6340 -1.9682 999.9900 -.4035 -.8987 -.8616 .0927 .3165 .2232 -.5570 12 PRO 12 .4049 999.9900 999.9900 999.9900 .7281 .5665 .2891 .5282 .4286 .4876 13 PHE 13 .0900 -1.2830 999.9900 999.9900 .2815 -.3039 .4065 .5960 .5170 .0182 14 ILE 14 .1597 .6227 999.9900 999.9900 -2.8566 -.6914 -.2312 .0939 -.0416 -.4423 15 SER 15 .9506 999.9900 -.7153 999.9900 -.6377 -.1341 .1035 -.1398 -.0384 -.0877 16 GLU 16 1.0761 .8332 999.9900 -1.0323 -1.0906 -.0534 .0737 .3284 .2223 .0314 17 LYS 17 .0419 .7114 999.9900 .3240 .0060 .2815 -1.4691 .4143 -.3704 .0504 18 SER 18 -.9598 999.9900 -.0289 999.9900 -2.5979 -1.1955 -1.4460 .0463 -.5755 -.9973 19 SER 19 .8651 999.9900 -.7153 999.9900 -.5437 -.1313 .6056 .1293 .3277 .0682 20 LYS 20 -2.2985 -.2695 999.9900 .4778 -2.6618 -.8548 .1746 .6272 .4386 -.4961 21 SER 21 -.0851 999.9900 -.7153 999.9900 .6705 -.0433 .1600 .3577 .2753 .0775 22 LEU 22 -.2022 -1.8410 999.9900 999.9900 .4774 -.5219 -.0241 .3522 .1954 -.2475 23 GLU 23 -.7347 .5040 999.9900 -1.0323 -.1867 -.3624 .4036 .5773 .5050 -.0781 24 ILE 24 -.1408 -.0177 999.9900 999.9900 .4912 .1109 .5386 .3941 .4543 .2531 25 PRO 25 .4049 999.9900 999.9900 999.9900 .8563 .6306 .4793 .3479 .4027 .5221 26 LEU 26 .8182 -1.4036 999.9900 999.9900 -.2242 -.2699 .2851 .1689 .2173 -.0711 27 GLY 27 .0328 999.9900 999.9900 999.9900 .7883 .4105 .2673 .6406 .4747 .4323 28 PHE 28 -.5116 -.1998 999.9900 999.9900 .7573 .0153 .4141 .4548 .4378 .1830 29 ASN 29 1.1272 -.5828 999.9900 999.9900 .4442 .3295 .2143 .4635 .3596 .3333 30 GLU 30 -.3012 -2.3808 999.9900 -1.0323 -.3220 -1.0091 .4171 .2735 .3334 -.5576 31 TYR 31 .6431 .7834 999.9900 999.9900 .6556 .6940 .4387 .5807 .5215 .6203 32 PHE 32 -2.2209 -.9508 999.9900 999.9900 -.9498 -1.3738 -.0347 -.0413 -.0386 -.8395 33 PRO 33 -.7236 999.9900 999.9900 999.9900 .4496 -.1370 -2.2950 -.0361 -.9773 -.6513 34 ALA 34 -.4433 999.9900 999.9900 999.9900 -3.1661 -1.8047 .2525 -.2613 -.0472 -.9045 35 PRO 35 .4049 999.9900 999.9900 999.9900 -1.0436 -.3194 .0612 .2359 .1632 -.0854 36 PHE 36 -.8715 -.4925 999.9900 999.9900 .7193 -.2149 -.6583 .3127 -.0919 -.1981 37 PRO 37 .1879 999.9900 999.9900 999.9900 .1187 .1533 -.5342 .6839 .1763 .1141 38 ILE 38 -1.4270 -.0177 999.9900 999.9900 .7362 -.2362 -.0337 .3815 .2085 -.0722 39 THR 39 .3976 999.9900 -.8810 999.9900 -.2561 -.2465 .1489 .6557 .4445 .0130 40 VAL 40 -.0523 999.9900 -1.0788 999.9900 .1378 -.3311 -.0363 -.0982 -.0724 -.2255 41 ASP 41 -.6569 -.9533 999.9900 999.9900 .1337 -.4922 -.6462 -.0050 -.2722 -.4255 42 LEU 42 -.0536 .8730 999.9900 999.9900 -.0308 .2629 -1.3703 .2930 -.4000 -.0577 43 LEU 43 -.1196 -1.4996 999.9900 999.9900 .7348 -.2948 -1.6642 .5164 -.3922 -.4064 44 ASP 44 -1.0941 -.2599 999.9900 999.9900 .5431 -.2703 -.3635 .5616 .1762 -.1226 45 TYR 45 .3981 .2884 999.9900 999.9900 .5127 .3997 .5542 .4756 .5084 .4458 46 SER 46 .4341 999.9900 .3727 999.9900 -.0193 .2625 .4301 .6519 .5595 .3739 47 GLY 47 -.2363 999.9900 999.9900 999.9900 .4303 .0970 .5088 .4454 .4735 .2870 48 ARG 48 -.4155 .8024 999.9900 .1593 .9385 .3288 .5540 .4813 .5116 .3828 49 SER 49 .0374 999.9900 .3727 999.9900 .0290 .1464 .1974 .6476 .4600 .2568 50 TRP 50 -.1951 -.2441 999.9900 999.9900 1.0323 .1977 -.0822 .5243 .2716 .2070 51 THR 51 .0164 999.9900 .2916 999.9900 .3342 .2141 -.2806 .6291 .2501 .1981 52 VAL 52 -.1853 999.9900 -.5532 999.9900 .4989 -.0798 -.0421 .5278 .2904 .0492 53 ARG 53 -.5160 1.0644 999.9900 .7862 -1.7309 .0780 -.1630 .3629 .1438 .0843 54 MET 54 -.3503 .1642 999.9900 .9587 .9122 .4212 .3747 .1209 .2266 .3634 55 LYS 55 -.5771 .7597 999.9900 .9587 -.4892 .3222 .5277 .5539 .5430 .3846 56 LYS 56 -.4232 .2165 999.9900 .1140 .2547 .0552 -3.0919 -.1394 -1.3696 -.4222 57 ARG 57 -1.6049 .8024 999.9900 .9503 .6379 .3472 .2020 .6042 .4366 .3632 58 GLY 58 -1.4779 999.9900 999.9900 999.9900 -.0291 -.7535 .4838 .6949 .6011 -.0821 59 GLU 59 -.6726 1.1195 999.9900 .3501 -1.0906 -.0734 .4739 .6112 .5540 .1319 60 LYS 60 -.3414 .9683 999.9900 .1731 -.0430 .1860 .1216 .4203 .2958 .2103 61 VAL 61 .3116 999.9900 .8662 999.9900 -.8010 .1256 -1.1243 .3821 -.2455 -.0731 62 PHE 62 .0900 .8190 999.9900 999.9900 -.7419 .0557 -1.7365 .4426 -.4653 -.2254 63 LEU 63 -.7094 -1.9980 999.9900 999.9900 -3.2047 -1.9707 -1.0639 -.4120 -.6836 -1.4776 64 THR 64 -4.2065 999.9900 -.2947 999.9900 -.0562 -1.5192 -.5835 .1823 -.1368 -.9917 65 VAL 65 -.3682 999.9900 .4980 999.9900 .2144 .1147 .5612 .5732 .5682 .2957 66 GLY 66 -2.0431 999.9900 999.9900 999.9900 -.0291 -1.0361 .1786 .6342 .4317 -.3149 67 TRP 67 .2222 -.3018 999.9900 999.9900 -.1614 -.0803 -.2836 .3309 .0749 -.0387 68 GLU 68 .6116 -.5796 999.9900 -1.0323 .7127 -.0719 .2986 .2869 .2918 .0496 69 ASN 69 .9310 1.2520 999.9900 999.9900 .3127 .8319 -.5958 .6534 .1329 .5106 70 PHE 70 -.0803 -.1118 999.9900 999.9900 .4513 .0864 .5656 .5714 .5690 .2792 71 VAL 71 1.0462 999.9900 -.5532 999.9900 -.0858 .1357 .3861 .0500 .1900 .1687 72 LYS 72 .8536 .2165 999.9900 .6906 .3573 .5617 .5286 .3021 .3965 .5199 73 ASP 73 .9921 -1.3712 999.9900 999.9900 .5431 .0547 -.3354 .1200 -.0698 -.0103 74 ASN 74 -.1320 -.4258 999.9900 999.9900 -.4633 -.3404 .6482 .4633 .5403 .0181 75 ASN 75 -2.5793 -.3237 999.9900 999.9900 .6279 -.7584 .0101 .0984 .0616 -.4333 76 LEU 76 .0291 .9108 999.9900 999.9900 .1315 .3571 -1.0197 .5498 -.1042 .1203 77 GLU 77 -1.3743 -2.8418 999.9900 1.7325 -.1867 -.6676 -.7896 -.2512 -.4755 -.6185 78 ASP 78 -1.5212 -.2599 999.9900 999.9900 .5733 -.4026 .5899 .4297 .4965 -.0376 79 GLY 79 -2.0431 999.9900 999.9900 999.9900 .0351 -1.0040 .6569 .6720 .6653 -.1698 80 LYS 80 -.7762 -2.1617 999.9900 1.4207 -.5755 -.1344 -.0379 .3847 .2086 -.0465 81 TYR 81 .3730 .4149 999.9900 999.9900 .1301 .3060 -1.5238 .5289 -.3264 -.0154 82 LEU 82 -.7369 -3.3760 999.9900 999.9900 -.1229 -1.4119 -1.5083 .1163 -.5606 -1.1256 83 GLN 83 -.4190 -.2368 999.9900 1.3059 .0346 .1712 .1734 .6194 .4336 .2463 84 PHE 84 -.2255 .8396 999.9900 999.9900 -1.2178 -.2012 -.1056 .4121 .1964 -.0594 85 ILE 85 .1597 .2838 999.9900 999.9900 .9338 .4591 .0236 .3502 .2141 .3502 86 TYR 86 -.1271 .4609 999.9900 999.9900 .3421 .2253 .5053 .5043 .5047 .3371 87 ASP 87 -.6028 -.9533 999.9900 999.9900 -.1266 -.5609 .5523 .6006 .5805 -.1059 88 ARG 88 -1.4318 .0043 999.9900 1.0776 .5640 .2584 -.4556 .2415 -.0490 .1540 89 ASP 89 -3.3417 -.9304 999.9900 999.9900 .2628 -1.3364 -.0047 .3664 .2118 -.7295 90 ARG 90 -2.2658 -.5225 999.9900 .6901 -.8847 -.4586 .2971 .5457 .4421 -.2071 91 THR 91 -.1996 999.9900 .9776 999.9900 -.6102 .0559 .3955 .4803 .4450 .2087 92 PHE 92 -.2255 .5589 999.9900 999.9900 .2172 .1836 -.1480 .4703 .2126 .1746 93 TYR 93 -.4658 -.3674 999.9900 999.9900 -.2672 -.3668 -.1055 .5613 .2835 -.1289 94 VAL 94 .3116 999.9900 -.2457 999.9900 -.3121 -.0821 -.0255 .6709 .3807 .0798 95 ILE 95 .5210 -3.0500 999.9900 999.9900 .8537 -.5584 -.0110 .3428 .1954 -.2687 96 ILE 96 -.1408 -.0414 999.9900 999.9900 .5300 .1159 .3333 .3128 .3214 .1988 97 TYR 97 -.6832 .0164 999.9900 999.9900 .6984 .0106 .1921 .6191 .4412 .1686 98 GLY 98 -1.2645 999.9900 999.9900 999.9900 .3466 -.4590 -.0483 .6266 .3267 -.0849 99 HIS 99 -3.0884 -.6348 999.9900 999.9900 .6686 -1.0182 .3349 .4277 .3890 -.4584 100 ASN 100 -2.8943 -1.5725 999.9900 999.9900 .3587 -1.3694 .2494 .5125 .4029 -.6692 101 MET 101 -.4857 .0095 999.9900 .9587 .0476 .1325 .0407 .4982 .3076 .1782 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 .3819 .5726 .4908 .3614 Means: -.4474 -.3302 -.0607 .5237 -.0553 -.1641 -.1094 .3880 .1798 -.0458 2.00 refined_8