1 MET 1 999.9900 .2906 999.9900 .9587 .9122 .7205 .0598 .6132 .3617 .5669 2 ALA 2 -2.0946 999.9900 999.9900 999.9900 -.0105 -1.0526 -.0202 .5247 .2977 -.4002 3 ASP 3 -1.2094 -.2599 999.9900 999.9900 .5733 -.2987 .2695 .5133 .4117 -.0226 4 THR 4 -.3748 999.9900 -.8810 999.9900 .5490 -.2356 .3264 .5994 .4857 .0438 5 GLY 5 -2.6716 999.9900 999.9900 999.9900 .6270 -1.0223 -.0760 .6883 .3486 -.3581 6 GLU 6 -1.2742 -2.8418 999.9900 .3501 .6899 -.7690 .1487 .2927 .2327 -.4391 7 VAL 7 -.3288 999.9900 .1416 999.9900 -1.1891 -.4588 -.0818 .5202 .2694 -.1876 8 GLN 8 -.3535 -2.6982 999.9900 1.3059 1.1269 -.1547 -1.4709 .0048 -.6100 -.3475 9 PHE 9 .2406 .8308 999.9900 999.9900 .6382 .5699 .0701 .4658 .3009 .4491 10 MET 10 -.2922 -1.7864 999.9900 1.7963 .3104 .0070 .0793 .3646 .2457 .0787 11 LYS 11 -.8267 .8340 999.9900 .5131 -2.6618 -.3256 .5521 .5752 .5656 -.0716 12 PRO 12 .0120 999.9900 999.9900 999.9900 .0500 .0310 -.3488 .5077 .1508 .0552 13 PHE 13 .1032 .1164 999.9900 999.9900 .5949 .2715 .2826 .6077 .4722 .3410 14 ILE 14 -.0022 -1.0451 999.9900 999.9900 -.8571 -.6348 -.0349 .4086 .2238 -.3062 15 SER 15 .9506 999.9900 .3727 999.9900 .3088 .5440 .4508 .6587 .5720 .5483 16 GLU 16 .8733 -.2267 999.9900 .3501 .5923 .3972 .6332 .4037 .4994 .4376 17 LYS 17 -.3743 .8596 999.9900 -.4035 .3573 .0071 .5392 .1704 .3241 .1065 18 SER 18 -.1309 999.9900 -.7153 999.9900 -1.9795 -.9419 .3989 .5516 .4880 -.3750 19 SER 19 1.0911 999.9900 .3727 999.9900 -.2435 .4068 .5971 .5922 .5942 .4819 20 LYS 20 -2.1934 .1550 999.9900 -.4035 -2.6618 -1.1014 .5330 .5950 .5691 -.6256 21 SER 21 .0280 999.9900 .3727 999.9900 -.0193 .1271 .4012 .4336 .4201 .2432 22 LEU 22 .0986 -2.7185 999.9900 999.9900 -.8739 -1.1646 -.4534 .1985 -.0731 -.7497 23 GLU 23 -.5440 -2.3808 999.9900 -1.0323 .7127 -.8111 .1095 -.6914 -.3577 -.6377 24 ILE 24 .2768 -.0177 999.9900 999.9900 .3195 .1929 .6024 .6189 .6120 .3600 25 PRO 25 .3725 999.9900 999.9900 999.9900 .7281 .5503 .6907 .4821 .5690 .5683 26 LEU 26 .4996 -1.6805 999.9900 999.9900 .3942 -.2622 .5450 .4019 .4615 .0320 27 GLY 27 .4759 999.9900 999.9900 999.9900 .4883 .4821 .5659 .6846 .6318 .5537 28 PHE 28 -.7647 .5902 999.9900 999.9900 .5495 .1250 .5139 .5220 .5186 .2822 29 ASN 29 1.1272 1.2520 999.9900 999.9900 .1585 .8459 .5394 .2450 .3677 .6644 30 GLU 30 -.3012 1.1195 999.9900 -1.0323 .4526 .0597 .3925 .6618 .5496 .2155 31 TYR 31 .3338 .5582 999.9900 999.9900 .5127 .4683 .5052 .6024 .5619 .5025 32 PHE 32 -1.2101 .1164 999.9900 999.9900 -2.2412 -1.1116 .0504 .3471 .2235 -.5875 33 PRO 33 -.7236 999.9900 999.9900 999.9900 -.4005 -.5621 -2.1100 .0814 -.8317 -.7882 34 ALA 34 -.6837 999.9900 999.9900 999.9900 -3.1661 -1.9249 .2458 .5090 .3993 -.7737 35 PRO 35 .4011 999.9900 999.9900 999.9900 -1.0436 -.3212 -.1127 .0376 -.0251 -.1794 36 PHE 36 -.5560 .0697 999.9900 999.9900 -.3041 -.2635 -.2826 .5394 .1969 -.1067 37 PRO 37 -.2410 999.9900 999.9900 999.9900 -.5244 -.3827 -.9693 .6252 -.0392 -.2774 38 ILE 38 -1.5441 -2.2551 999.9900 999.9900 .7362 -1.0210 -.3670 .1659 -.0562 -.6528 39 THR 39 .3976 999.9900 -.2947 999.9900 .1586 .0872 .0454 .4257 .2672 .1465 40 VAL 40 -.3909 999.9900 .5873 999.9900 .4989 .2318 -.3955 -1.0277 -.7643 -.1456 41 ASP 41 -1.5723 -.4551 999.9900 999.9900 .8104 -.4057 .3378 .2338 .2772 -.1291 42 LEU 42 -.0536 .5280 999.9900 999.9900 -.3982 .0254 -.2882 .2853 .0463 .0147 43 LEU 43 -.3896 -1.9980 999.9900 999.9900 -.0758 -.8212 -.3005 .2237 .0053 -.5081 44 ASP 44 -1.3478 -1.3328 999.9900 999.9900 .4469 -.7445 .0873 .2608 .1885 -.3771 45 TYR 45 .8857 .8463 999.9900 999.9900 -.2672 .4883 .5053 .5133 .5100 .4967 46 SER 46 -1.8983 999.9900 .3727 999.9900 -.9994 -.8417 .6067 .5108 .5508 -.2815 47 GLY 47 -2.2927 999.9900 999.9900 999.9900 -.5578 -1.4252 .3349 .3191 .3261 -.5491 48 ARG 48 -.3884 .3427 999.9900 1.1817 .1299 .4895 .1838 .5019 .3694 .4476 49 SER 49 -.2454 999.9900 .6576 999.9900 .4364 .2829 -.2972 .4140 .1177 .1931 50 TRP 50 -.8485 -1.0414 999.9900 999.9900 1.0323 -.2859 -.0264 .6399 .3623 -.0488 51 THR 51 -1.0713 999.9900 .7650 999.9900 -.2561 -.1875 -.3903 .4400 .0940 -.1025 52 VAL 52 -.9687 999.9900 -1.0788 999.9900 -.9137 -.9870 -1.3639 .5867 -.2261 -.7477 53 ARG 53 -.5160 -2.3766 999.9900 .6901 -.0761 -.3177 -.5342 .3733 -.0048 -.2499 54 MET 54 -.2520 -.5838 999.9900 .9587 -.8385 -.1789 -.6689 .0822 -.2308 -.2171 55 LYS 55 -.1919 1.2989 999.9900 .6177 .1791 .5043 -.0062 .4622 .2670 .4254 56 LYS 56 -1.0587 -2.9005 999.9900 .1140 -.8987 -.9260 -6.1116 -.0553 -2.5788 -1.5424 57 ARG 57 -1.0149 .8024 999.9900 .1593 -.4506 -.0689 -.6125 .5199 .0481 -.0624 58 GLY 58 -1.4300 999.9900 999.9900 999.9900 .4883 -.4708 -2.4846 .5050 -.8237 -.7303 59 GLU 59 -1.0962 -.0067 999.9900 .3501 -2.5035 -.8141 -.0435 .5851 .3232 -.4524 60 LYS 60 -.3038 .1550 999.9900 -.0397 .3573 .0258 .5940 .3987 .4801 .1603 61 VAL 61 .0815 999.9900 .1416 999.9900 -.8010 -.1926 .0549 .4221 .2691 -.0202 62 PHE 62 -.1316 .8160 999.9900 999.9900 -1.5955 -.3037 -.2245 .1358 -.0143 -.1999 63 LEU 63 -.7582 -1.6805 999.9900 999.9900 -1.0998 -1.1795 -.9223 -.1746 -.4861 -.9271 64 THR 64 -4.2065 999.9900 -.8810 999.9900 .2932 -1.5981 -.4734 .1306 -.1211 -1.0274 65 VAL 65 -1.2071 999.9900 .6672 999.9900 -1.8525 -.7975 -.7307 .5373 .0090 -.5172 66 GLY 66 -1.3851 999.9900 999.9900 999.9900 -1.7465 -1.5658 -.2416 .2825 .0496 -.7727 67 TRP 67 .9492 -.3018 999.9900 999.9900 .4467 .3647 .2111 .2459 .2314 .3102 68 GLU 68 .6116 -2.8418 999.9900 .3501 .6424 -.3094 .0826 -.4138 -.2070 -.2615 69 ASN 69 1.3908 -1.3461 999.9900 999.9900 -.4633 -.1395 -.8358 .3145 -.1648 -.1880 70 PHE 70 .6259 .6387 999.9900 999.9900 .2172 .4939 .2098 .5270 .3949 .4437 71 VAL 71 .7260 999.9900 -.0276 999.9900 .0545 .2510 .2732 -.4409 -.1434 .1170 72 LYS 72 .6780 .0208 999.9900 1.4535 -1.0384 .5135 .5400 .0357 .2458 .4490 73 ASP 73 .9921 -.2599 999.9900 999.9900 -.1266 .2019 .2297 .4940 .3839 .2658 74 ASN 74 -.1320 -.2921 999.9900 999.9900 -2.3288 -.9176 .3064 .3392 .3255 -.4215 75 ASN 75 -2.3558 -1.0148 999.9900 999.9900 .4840 -.9622 -.0708 -.0455 -.0561 -.6006 76 LEU 76 -.1897 .8730 999.9900 999.9900 -.9806 -.0991 -.9606 .5889 -.0567 -.1338 77 GLU 77 -.9070 -.7564 999.9900 -1.0323 -.3220 -.7544 .3508 .3374 .3430 -.3883 78 ASP 78 -.1445 -1.0518 999.9900 999.9900 -.7687 -.6550 -.1178 .3123 .1331 -.3541 79 GLY 79 -2.2927 999.9900 999.9900 999.9900 .3466 -.9731 .2879 .1253 .1976 -.3832 80 LYS 80 -1.3827 1.1488 999.9900 .2495 .8827 .2296 .4570 .3496 .3944 .2792 81 TYR 81 .4403 .8492 999.9900 999.9900 .5630 .6175 -.4632 .5058 .1021 .3790 82 LEU 82 -.7369 -2.4128 999.9900 999.9900 .9565 -.7311 -.3198 .2472 .0109 -.4532 83 GLN 83 -.3964 .6816 999.9900 1.3059 .6133 .5511 -.0642 .5089 .2701 .4415 84 PHE 84 .0058 .9147 999.9900 999.9900 -.0075 .3043 -.2637 .5138 .1899 .2326 85 ILE 85 -.0022 .6227 999.9900 999.9900 -.4906 .0433 .2347 .5092 .3949 .1748 86 TYR 86 .0500 .1342 999.9900 999.9900 -.4027 -.0728 .3353 .3002 .3148 .0834 87 ASP 87 -.1054 -.2599 999.9900 999.9900 -2.9873 -1.1175 .2765 .5172 .4169 -.5118 88 ARG 88 -2.9267 .1897 999.9900 1.0005 -2.3710 -.6214 -.2329 .1018 -.0377 -.4626 89 ASP 89 -2.1057 -1.1062 999.9900 999.9900 .7118 -.8333 -2.3568 -.3799 -1.2036 -1.0473 90 ARG 90 -.8806 .8164 999.9900 .7862 -.0022 .3012 .3954 .1870 .2738 .2983 91 THR 91 .1314 999.9900 -.2947 999.9900 -1.0006 -.3880 .3583 .6651 .5373 -.0281 92 PHE 92 .1161 .5510 999.9900 999.9900 -.5721 .0317 -.0903 .3200 .1491 .0649 93 TYR 93 -.0287 .8492 999.9900 999.9900 -.4027 .1393 .1510 .5216 .3672 .2181 94 VAL 94 -.6656 999.9900 -1.0788 999.9900 -.3121 -.6855 .3292 .5686 .4688 -.2317 95 ILE 95 .2866 .2838 999.9900 999.9900 1.0081 .5262 .1326 .2153 .1808 .3853 96 ILE 96 .0813 .6227 999.9900 999.9900 .3195 .3412 .4194 .5552 .4986 .3996 97 TYR 97 -.3077 .0164 999.9900 999.9900 -.1498 -.1470 -.6166 .2175 -.1301 -.1680 98 GLY 98 -2.6716 999.9900 999.9900 999.9900 -1.1231 -1.8973 -.4362 -1.4470 -.9977 -1.4194 99 HIS 99 -3.0884 -.9211 999.9900 999.9900 -.0263 -1.3453 .3681 -.9420 -.3961 -.9219 100 ASN 100 -1.0313 -1.3461 999.9900 999.9900 -1.0852 -1.1542 -.0550 -.4586 -.2904 -.7952 101 MET 101 -.8993 -2.0676 999.9900 .9587 .6113 -.3492 -.0858 .2363 .1021 -.2077 102 CYS 102 999.9900 999.9900 1.2918 999.9900 999.9900 1.2918 .2855 .1609 .2143 .5794 Means: -.5163 -.3691 .0259 .4468 -.2515 -.2579 -.1001 .3074 .1368 -.1200 2.00 refined_9