1 GLU 1 999.9900 -2.8418 999.9900 -1.0323 .2101 -1.2214 .2334 .2553 .2453 -.6351 2 ALA 2 -.5509 999.9900 999.9900 999.9900 -.1879 -.3694 .0326 .4987 .3045 -.0519 3 GLU 3 -1.3743 .8034 999.9900 -1.0323 -.4821 -.5213 -.2929 .3186 .0638 -.3433 4 VAL 4 .4158 999.9900 .3968 999.9900 -1.0415 -.0763 -.1254 -.0424 -.0770 -.0793 5 HIS 5 -.5497 -.4813 999.9900 999.9900 -.6493 -.5601 .1435 .4866 .3437 -.2100 6 ASN 6 -1.2787 1.0524 999.9900 999.9900 .2129 -.0045 .2597 .6926 .5122 .1878 7 GLN 7 -1.1282 1.0195 999.9900 1.3059 .5636 .4402 -.0322 .6336 .3562 .3937 8 LEU 8 -.0766 .3419 999.9900 999.9900 .4774 .2476 -.2235 .6210 .2691 .2280 9 GLU 9 -.4325 1.1195 999.9900 .3501 .7566 .4484 -1.5263 .2648 -.4815 .0887 10 ILE 10 .1962 .6227 999.9900 999.9900 .2717 .3635 -.6157 .6005 .0937 .2151 11 LYS 11 -.3038 .1966 999.9900 -.4035 -.5755 -.2980 -1.0963 .3927 -.2277 -.3133 12 PHE 12 -.2457 .4802 999.9900 999.9900 .5495 .2613 -.5161 .6056 .1382 .1747 13 ARG 13 -.6502 .7037 999.9900 .1593 .5640 .1872 -.9445 .2903 -.2242 .0403 14 LEU 14 -.1991 -1.6805 999.9900 999.9900 .4227 -.4856 -.3445 .4517 .1199 -.2699 15 THR 15 .3736 999.9900 -.2947 999.9900 .7246 .2678 .4493 .1468 .2728 .2799 16 ASP 16 .1806 -1.1646 999.9900 999.9900 .7866 -.0658 .6892 .5831 .6273 .2150 17 GLY 17 -.3145 999.9900 999.9900 999.9900 .2296 -.0424 -.0640 .6873 .3534 .1346 18 SER 18 -.4495 999.9900 .3727 999.9900 .7781 .2338 .4383 .1341 .2608 .2547 19 ASP 19 -1.2415 -1.2961 999.9900 999.9900 .5121 -.6752 -.2470 .3558 .1046 -.3833 20 ILE 20 -.4035 .6227 999.9900 999.9900 .2717 .1637 .4772 .1854 .3070 .2307 21 GLY 21 -.5849 999.9900 999.9900 999.9900 .7185 .0668 .6317 .5084 .5632 .3184 22 PRO 22 .3744 999.9900 999.9900 999.9900 .9143 .6443 -.1684 .3953 .1604 .3789 23 LYS 23 -.3223 .7020 999.9900 .7184 .6576 .4948 .3598 .1557 .2408 .4271 24 ALA 24 -1.0292 999.9900 999.9900 999.9900 .8152 -.1070 .2183 .6408 .4647 .1613 25 PHE 25 .1097 .5589 999.9900 999.9900 -1.2178 -.1831 .2118 -.1347 .0097 -.0944 26 PRO 26 .3744 999.9900 999.9900 999.9900 .4949 .4347 .1806 .4767 .3533 .3817 27 ASP 27 1.1359 -.3623 999.9900 999.9900 .1786 .3174 .2601 .4834 .3903 .3391 28 ALA 28 -1.1160 999.9900 999.9900 999.9900 .0520 -.5320 .2808 .4183 .3610 -.0912 29 THR 29 -.2237 999.9900 -.8810 999.9900 .5490 -.1852 -.2488 .2619 .0492 -.1085 30 THR 30 -.1761 999.9900 -.8810 999.9900 -.3332 -.4635 .1928 .5093 .3774 -.1377 31 VAL 31 -.2252 999.9900 .8662 999.9900 -.3121 .1096 .5798 .5732 .5760 .2964 32 SER 32 .7360 999.9900 -.0289 999.9900 .5740 .4270 .5593 .6435 .6084 .4968 33 ALA 33 .2107 999.9900 999.9900 999.9900 .0520 .1313 .5889 .6920 .6491 .3859 34 LEU 34 .8442 .3419 999.9900 999.9900 -.1229 .3544 -.1422 .1729 .0416 .2188 35 LYS 35 .8536 1.2989 999.9900 .8416 .1791 .8029 .3108 .5235 .4349 .6927 36 GLU 36 .8604 .6194 999.9900 -1.0323 .2865 .1835 .5778 .6265 .6062 .3230 37 THR 37 .7219 999.9900 .6346 999.9900 .3342 .5636 .3475 .5751 .4803 .5227 38 VAL 38 .7683 999.9900 -1.0788 999.9900 .6959 .1285 -.1300 .4822 .2272 .1476 39 ILE 39 .2963 .8778 999.9900 999.9900 -.1449 .3431 .4882 .4536 .4680 .3942 40 SER 40 .8760 999.9900 -.0289 999.9900 .2374 .3615 .5241 .6611 .6040 .4539 41 GLU 41 -.4919 -1.7714 999.9900 -1.0323 -1.0906 -1.0965 -.4144 .3448 .0285 -.7426 42 TRP 42 -.8485 -.1373 999.9900 999.9900 -1.6678 -.8845 .4083 -.6267 -.1954 -.5744 43 PRO 43 -3.5209 999.9900 999.9900 999.9900 -.4005 -1.9607 .5510 .5185 .5321 -.7129 44 ARG 44 .3315 1.0644 999.9900 .1593 .6017 .4632 .2995 .4701 .3990 .4408 45 GLU 45 -.4919 .5971 999.9900 -1.0323 -.6780 -.4013 .3613 .3332 .3449 -.1518 46 LYS 46 -1.1367 .8596 999.9900 1.5344 -1.2036 .3176 .2682 .5663 .4421 .3461 47 GLU 47 -1.6894 .4158 999.9900 1.7325 -.1261 .0832 -.2654 .4060 .1263 .0789 48 ASN 48 -1.1872 -1.5725 999.9900 999.9900 -.1777 -.9791 -1.0422 -.0469 -.4616 -.8053 49 GLY 49 -.4622 999.9900 999.9900 999.9900 .4883 .0131 -.9441 -.6210 -.7646 -.3847 50 PRO 50 -3.3827 999.9900 999.9900 999.9900 -1.3105 -2.3466 -.3244 .6490 .2434 -1.0922 51 LYS 51 -1.1367 .8340 999.9900 .9398 .2547 .3663 .4457 .4642 .4565 .3917 52 THR 52 -.1311 999.9900 .6346 999.9900 .2932 .2656 .3300 .6654 .5257 .3584 53 VAL 53 .1911 999.9900 -1.0788 999.9900 .5258 -.1206 .0734 .2978 .2043 .0019 54 LYS 54 .4938 .0381 999.9900 .5761 -2.0338 -.0699 .1024 .2808 .2065 .0048 55 GLU 55 -1.1136 .5971 999.9900 -1.0323 .2101 -.3347 .3797 .1379 .2387 -.1368 56 VAL 56 .0429 999.9900 -1.0788 999.9900 -.3121 -.4493 .3604 .6100 .5060 -.0755 57 LYS 57 -.1665 1.2989 999.9900 .3546 -.4892 .2705 .6194 .5191 .5609 .3558 58 LEU 58 -.0792 -1.8410 999.9900 999.9900 .3648 -.5185 -.0144 .5062 .2893 -.2127 59 ILE 59 .2866 .6227 999.9900 999.9900 .4912 .4668 -.0282 .6508 .3679 .4046 60 SER 60 -.0741 999.9900 -.7153 999.9900 .5740 -.0718 .1625 .4640 .3384 .0822 61 ALA 61 -2.8370 999.9900 999.9900 999.9900 .7881 -1.0244 .4914 .4222 .4510 -.2838 62 GLY 62 .8124 999.9900 999.9900 999.9900 .8897 .8511 .0876 .6572 .4041 .6117 63 LYS 63 -.3099 -.2695 999.9900 -.4035 -.3378 -.3449 -.3700 .5838 .1864 -.2158 64 VAL 64 -.4485 999.9900 -1.0788 999.9900 .6503 -.2923 -.4702 .4793 .0837 -.1736 65 LEU 65 -.1991 .8730 999.9900 999.9900 -.2242 .1499 .2640 .5972 .4584 .2622 66 GLU 66 -.4615 -2.8418 999.9900 1.1588 -.7952 -.7349 .1024 .3421 .2422 -.4159 67 ASN 67 .1373 -1.5725 999.9900 999.9900 -.5831 -.6728 .5025 -.1059 .1476 -.3244 68 SER 68 .1093 999.9900 1.2119 999.9900 .7151 .6788 .3364 .5632 .4687 .5872 69 LYS 69 -.7069 .0632 999.9900 .2868 .5595 .0979 -.3474 .6717 .2471 .1162 70 THR 70 -.4146 999.9900 .4804 999.9900 .4826 .1828 -.4733 .5682 .1342 .1286 71 VAL 71 1.0462 999.9900 .3968 999.9900 .4426 .6285 .6507 .5990 .6205 .6270 72 LYS 72 .7090 .8340 999.9900 .8261 .5062 .7403 .5992 .5156 .5504 .6880 73 ASP 73 1.1285 -.2224 999.9900 999.9900 .0868 .3310 .4572 .5835 .5309 .4067 74 TYR 74 -1.0804 .8463 999.9900 999.9900 .8158 .1939 .3524 .4529 .4110 .2774 75 ARG 75 -.6502 -.5720 999.9900 .6901 .4837 .1283 -1.0478 .5454 -.1184 .0199 76 SER 76 -.1309 999.9900 -.7153 999.9900 .5215 -.1083 -.0770 .2557 .1171 -.0292 77 PRO 77 .3744 999.9900 999.9900 999.9900 .6931 .5337 .5450 .2083 .3486 .4552 78 VAL 78 -4.3409 999.9900 -1.0788 999.9900 -.3121 -1.9106 -.8617 -1.5174 -1.2442 -1.6222 79 SER 79 -3.2405 999.9900 .6576 999.9900 -1.9795 -1.5208 .1328 -.6213 -.3071 -1.0102 80 ASN 80 -.5668 -1.7113 999.9900 999.9900 .1006 -.7259 -.3766 .6220 .2059 -.3864 81 LEU 81 -.4416 .8730 999.9900 999.9900 .5787 .3367 -3.0449 .3755 -1.0496 -.3318 82 ALA 82 -1.8133 999.9900 999.9900 999.9900 -1.3426 -1.5779 -.9298 .4041 -.1517 -.9204 83 GLY 83 -3.4864 999.9900 999.9900 999.9900 .0656 -1.7104 .4055 .5604 .4916 -.6137 84 ALA 84 -1.5214 999.9900 999.9900 999.9900 -.2278 -.8746 .3771 .6332 .5265 -.1847 85 VAL 85 -.1817 999.9900 -1.0788 999.9900 -.3121 -.5242 -.0714 .6624 .3566 -.1963 86 THR 86 .2423 999.9900 1.4642 999.9900 .3342 .6803 -.5393 .5368 .0884 .4077 87 THR 87 .0164 999.9900 -.2947 999.9900 .4826 .0681 -.2780 .5318 .1944 .0916 88 MET 88 -.3063 .8373 999.9900 .9587 .0476 .3843 -1.0067 .4122 -.1790 .1571 89 HIS 89 -.2950 .4588 999.9900 999.9900 .1122 .0920 -1.0681 .3947 -.2148 -.0795 90 VAL 90 .2313 999.9900 .2799 999.9900 .6959 .4024 -2.0563 .4862 -.5732 -.0726 91 ILE 91 .3543 .6122 999.9900 999.9900 -.7199 .0822 -1.4240 .2932 -.4223 -.1768 92 ILE 92 -.3198 -2.2551 999.9900 999.9900 -2.8566 -1.8105 -1.5497 .6446 -.2697 -1.2673 93 GLN 93 -.5047 1.1250 999.9900 1.3059 -1.6155 .0777 -.7448 -.3546 -.5172 -.1315 94 ALA 94 -1.7252 999.9900 999.9900 999.9900 -1.3426 -1.5339 .5110 .6079 .5675 -.4872 95 PRO 95 -3.0630 999.9900 999.9900 999.9900 -1.3105 -2.1868 -4.9581 .1424 -1.9828 -2.2973 96 VAL 96 -.8511 999.9900 -.5532 999.9900 .6503 -.2513 -1.5477 .2746 -.4847 -.4054 97 THR 97 -3.2663 999.9900 -.8810 999.9900 -.7236 -1.6237 -2.8092 -.7603 -1.6140 -1.6881 98 GLU 98 -1.8465 1.2631 999.9900 -1.0323 -.7952 -.6027 -1.9543 -.2516 -.9611 -.7695 99 LYS 99 -.2799 .7597 999.9900 1.0897 -1.2036 .2911 -1.7461 -.5355 -1.0399 -.1180 100 GLU 100 -.9070 .8034 999.9900 -1.0323 -.3984 -.3836 -.1978 .5336 .2288 -.1998 101 LYS 101 999.9900 .8340 999.9900 .5131 999.9900 .6201 -.0067 .3366 .1894 .4380 Means: -.4965 .0960 -.1611 .3254 -.0306 -.1137 -.2060 .3589 .1227 -.0403 2.00 refined_4