1 GLU 1 999.9900 -2.8418 999.9900 .3501 .2865 -.7351 .3258 .3741 .3521 -.3011 2 ALA 2 -.5406 999.9900 999.9900 999.9900 .2428 -.1489 .3103 .4272 .3785 .1099 3 GLU 3 -2.2616 -.2670 999.9900 -1.0323 -.1867 -.9369 -.1263 .2284 .0806 -.6076 4 VAL 4 -.4485 999.9900 -1.0788 999.9900 .4426 -.3616 -.5420 .5131 .0735 -.2227 5 HIS 5 -1.4902 .2086 999.9900 999.9900 .1122 -.3898 -.0648 .4729 .2489 -.1522 6 ASN 6 -.4928 -1.5725 999.9900 999.9900 .1006 -.6549 .1737 .4369 .3272 -.2708 7 GLN 7 -.8152 -.7562 999.9900 1.3059 -.0576 -.0808 -3.0336 -.1522 -1.3528 -.5848 8 LEU 8 .0986 -1.6805 999.9900 999.9900 -2.0927 -1.2248 -2.8248 .1741 -1.0755 -1.2651 9 GLU 9 -.5440 .6231 999.9900 -1.0323 -.6780 -.4078 -2.3560 .4216 -.7357 -.5943 10 ILE 10 .0813 .2838 999.9900 999.9900 -.7199 -.1183 -.4828 .6593 .1834 -.0357 11 LYS 11 -.2345 .0381 999.9900 .4411 .7669 .2906 -.4426 .3661 .0291 .1966 12 PHE 12 -.2560 .8396 999.9900 999.9900 .2172 .2669 -.2066 .6020 .2651 .2392 13 ARG 13 -.7228 -2.8571 999.9900 .7862 -.1565 -.4328 -.4507 .3333 .0066 -.3259 14 LEU 14 -.2181 -2.1315 999.9900 999.9900 -.0758 -.8085 .2767 .5671 .4461 -.3163 15 THR 15 -.1166 999.9900 -.8810 999.9900 .4476 -.1833 .0510 -.0211 .0089 -.1040 16 ASP 16 .1806 -.5059 999.9900 999.9900 .7866 .1538 .3960 .0512 .1948 .1817 17 GLY 17 .8709 999.9900 999.9900 999.9900 .2782 .5746 -.3328 .5762 .1722 .3481 18 SER 18 -.4961 999.9900 .3727 999.9900 -.0193 -.0476 -.1860 .3755 .1415 .0094 19 ASP 19 -.9091 -.8657 999.9900 999.9900 .7118 -.3543 -.6682 .5732 .0559 -.2316 20 ILE 20 -.4035 .6227 999.9900 999.9900 .4912 .2368 .5248 .4555 .4844 .3381 21 GLY 21 -.6308 999.9900 999.9900 999.9900 -.4997 -.5653 .6162 .5564 .5830 .0105 22 PRO 22 .6201 999.9900 999.9900 999.9900 .6188 .6195 .2496 .2361 .2417 .4312 23 LYS 23 -.4529 .4914 999.9900 .3546 .7460 .2988 -2.9973 .2273 -1.1163 -.1823 24 ALA 24 -1.0292 999.9900 999.9900 999.9900 .7881 -.1206 .4515 .5466 .5070 .1893 25 PHE 25 -.0017 .0765 999.9900 999.9900 -2.2412 -.7221 -.0233 -.2780 -.1719 -.4935 26 PRO 26 .1514 999.9900 999.9900 999.9900 .4021 .2767 -.7262 .5912 .0423 .1046 27 ASP 27 .6201 -.3515 999.9900 999.9900 .2628 .1771 .5297 .4605 .4893 .3043 28 ALA 28 -1.1160 999.9900 999.9900 999.9900 .4419 -.3370 .5583 .6377 .6046 .1305 29 THR 29 .0286 999.9900 -.8810 999.9900 .6112 -.0804 .3809 .6727 .5511 .1625 30 THR 30 -.2237 999.9900 .4804 999.9900 .4826 .2464 .4314 .6098 .5354 .3561 31 VAL 31 -.2252 999.9900 .5873 999.9900 -1.0415 -.2265 .5584 .3568 .4408 .0471 32 SER 32 .9506 999.9900 1.2119 999.9900 .8922 1.0182 .2874 .6722 .5119 .8029 33 ALA 33 .8001 999.9900 999.9900 999.9900 -1.1070 -.1535 .6564 .6611 .6592 .2526 34 LEU 34 .8182 -1.4262 999.9900 999.9900 .7753 .0558 .5378 .6658 .6125 .2742 35 LYS 35 .8536 1.1488 999.9900 1.1526 -.3378 .7940 .2359 .6091 .4536 .6878 36 GLU 36 1.0761 .4305 999.9900 -1.0323 .3223 .1991 .3708 .6648 .5423 .3054 37 THR 37 .9379 999.9900 .7650 999.9900 -.7236 .3264 .3209 .6379 .5058 .3876 38 VAL 38 1.0462 999.9900 -1.0788 999.9900 .6959 .2211 .2946 .5599 .4494 .3036 39 ILE 39 1.0115 .6227 999.9900 999.9900 .4509 .6950 .1807 .6736 .4682 .5879 40 SER 40 .8651 999.9900 -.7153 999.9900 -.0193 .0435 .3839 .5533 .4827 .2135 41 GLU 41 .0765 -.4224 999.9900 -1.0323 .7127 -.1664 .2445 -.1112 .0370 -.0887 42 TRP 42 .1017 -.3018 999.9900 999.9900 .9378 .2459 -.2600 .4164 .1346 .1788 43 PRO 43 -3.5209 999.9900 999.9900 999.9900 -1.0436 -2.2822 .5362 .4494 .4856 -.8947 44 ARG 44 .3315 -.0419 999.9900 1.0005 -.5739 .3433 .5130 .6409 .5876 .4101 45 GLU 45 -.2127 -.5578 999.9900 -1.0323 -.1867 -.4974 .5038 .6866 .6104 -.1332 46 LYS 46 -.2075 -.2562 999.9900 1.0898 -1.4057 .0620 -.9482 .5884 -.0518 -.0071 47 GLU 47 -.8826 .7809 999.9900 .3501 .0339 .0706 -.7016 -.2631 -.4458 -.1137 48 ASN 48 .2469 .3924 999.9900 999.9900 .8079 .4824 .2273 .3666 .3086 .4082 49 GLY 49 -1.3851 999.9900 999.9900 999.9900 .7883 -.2984 -1.3475 .5280 -.3056 -.3541 50 PRO 50 -2.4417 999.9900 999.9900 999.9900 -1.6867 -2.0642 -.6065 .3483 -.0495 -1.0967 51 LYS 51 -.8267 .8340 999.9900 .7677 -2.0338 -.0982 .4883 .4607 .4722 .0654 52 THR 52 -.6884 999.9900 .7650 999.9900 -2.0584 -.6606 .2026 -.4433 -.1742 -.4445 53 VAL 53 .3707 999.9900 -1.0788 999.9900 -1.3636 -.6906 .1547 -.0811 .0171 -.3996 54 LYS 54 1.2214 .9683 999.9900 .8416 -1.2036 .5339 -.0937 .4761 .2387 .4360 55 GLU 55 -1.1499 -1.1891 999.9900 -1.0323 .6899 -.6703 .5129 .3736 .4317 -.2991 56 VAL 56 .3894 999.9900 .8662 999.9900 -.1376 .3727 .3837 .6685 .5498 .4340 57 LYS 57 -.2512 -1.4228 999.9900 1.3578 .2547 .2593 .5530 .4393 .4866 .3269 58 LEU 58 .0986 -1.5832 999.9900 999.9900 -.1229 -.5358 -.0938 .4365 .2155 -.2530 59 ILE 59 .3408 .6227 999.9900 999.9900 .7045 .5560 .2843 .6085 .4734 .5122 60 SER 60 -.7578 999.9900 -.0289 999.9900 .5991 -.0625 .4193 .5812 .5138 .1626 61 ALA 61 -2.2093 999.9900 999.9900 999.9900 .4617 -.8738 .2209 .4722 .3675 -.2636 62 GLY 62 .6263 999.9900 999.9900 999.9900 .8277 .7270 .5529 .6340 .5980 .6602 63 LYS 63 -.2858 1.1488 999.9900 .6133 -2.0338 .0112 -.5207 .3223 -.0290 -.0204 64 VAL 64 -.9305 999.9900 .8055 999.9900 -1.5772 -.5674 -.4143 .2584 -.0219 -.3716 65 LEU 65 -.1836 .5280 999.9900 999.9900 -1.5756 -.4104 -.9636 .5373 -.0881 -.3315 66 GLU 66 -.3890 -.3249 999.9900 -1.0323 -.1261 -.4681 .1077 .2012 .1623 -.2606 67 ASN 67 .6639 -1.2512 999.9900 999.9900 .5588 -.0095 .5721 .5106 .5363 .2109 68 SER 68 -.1309 999.9900 .6576 999.9900 .1597 .2288 .0888 .5780 .3742 .2707 69 LYS 69 -.8956 1.1188 999.9900 .1140 .5062 .1915 -.1116 .6534 .3347 .2142 70 THR 70 -.4146 999.9900 .4804 999.9900 .8957 .3205 -.3985 .4338 .0870 .1993 71 VAL 71 .5660 999.9900 .8055 999.9900 .4426 .6047 .5449 .4303 .4781 .5578 72 LYS 72 1.0429 -.2178 999.9900 .3240 .1791 .3305 .6242 .0914 .3134 .3383 73 ASP 73 1.1285 -.9304 999.9900 999.9900 -.1266 .0238 .5582 .5728 .5667 .2405 74 TYR 74 -.3674 .2608 999.9900 999.9900 .6556 .1830 .1483 .6202 .4236 .2635 75 ARG 75 -.3796 .3075 999.9900 1.2208 -1.3564 .2026 -2.3815 .3389 -.7946 -.1471 76 SER 76 -.3484 999.9900 .6576 999.9900 -.5437 -.0781 -.7089 -.2803 -.4588 -.2447 77 PRO 77 -3.5209 999.9900 999.9900 999.9900 .1827 -1.6691 -.0479 -.2002 -.1368 -.8966 78 VAL 78 -4.3409 999.9900 .5873 999.9900 .6734 -1.0267 -.6884 .4753 -.0096 -.6587 79 SER 79 -1.7828 999.9900 -.7153 999.9900 .5740 -.6414 .4637 .5339 .5046 -.1853 80 ASN 80 -.5289 -.2921 999.9900 999.9900 .5588 -.0874 .1582 .5345 .3777 .0861 81 LEU 81 -.9308 -2.1315 999.9900 999.9900 .4504 -.8707 -2.2153 .4215 -.6772 -.8812 82 ALA 82 -1.8133 999.9900 999.9900 999.9900 .6550 -.5791 -1.9831 .3976 -.5943 -.6859 83 GLY 83 -2.0431 999.9900 999.9900 999.9900 .0656 -.9888 .5793 .6990 .6458 -.1748 84 ALA 84 -1.5214 999.9900 999.9900 999.9900 -1.4870 -1.5042 .1206 .5395 .3649 -.5871 85 VAL 85 -.2674 999.9900 .2799 999.9900 .4426 .1517 -1.2639 .6421 -.1521 -.0333 86 THR 86 .2184 999.9900 .7650 999.9900 .7246 .5693 -.8000 .4547 -.0681 .2725 87 THR 87 .0164 999.9900 .4804 999.9900 .6112 .3693 -.3056 .4801 .1527 .2565 88 MET 88 -.1902 1.0862 999.9900 .9587 .5203 .5937 -.4200 .5111 .1231 .4110 89 HIS 89 -.2950 .0958 999.9900 999.9900 -.6493 -.2828 -.8211 .4908 -.0558 -.2357 90 VAL 90 .2313 999.9900 -.0276 999.9900 .6025 .2687 -1.2675 .4487 -.2664 -.0025 91 ILE 91 .2768 -.3653 999.9900 999.9900 -2.1444 -.7443 -.3081 .2480 .0163 -.4586 92 ILE 92 .2768 -.0177 999.9900 999.9900 -.5989 -.1133 -.0911 .6195 .3234 .0377 93 GLN 93 -.2217 -.5355 999.9900 1.3059 .0346 .1458 -2.6280 -.0650 -1.1329 -.3516 94 ALA 94 -1.1963 999.9900 999.9900 999.9900 -.9190 -1.0576 .5744 .4875 .5237 -.2633 95 PRO 95 .1313 999.9900 999.9900 999.9900 .2989 .2151 .5261 .4400 .4759 .3491 96 VAL 96 -2.0685 999.9900 .5873 999.9900 .7394 -.2472 -.1777 .4703 .2003 -.0898 97 THR 97 -1.7819 999.9900 .2916 999.9900 .7766 -.2379 -.4592 .4238 .0559 -.1498 98 GLU 98 -.8707 .8332 999.9900 -1.0323 -1.8950 -.7412 .2070 .2411 .2269 -.4194 99 LYS 99 -3.5196 .8340 999.9900 1.0897 -1.4057 -.3824 -.0196 -.1243 -.0807 -.2937 100 GLU 100 -1.1689 .7809 999.9900 -1.0323 -.1261 -.3866 .4609 .5645 .5213 -.0868 101 LYS 101 999.9900 1.1488 999.9900 1.0544 999.9900 1.0859 .6628 -.0465 .2575 .7748 Means: -.4160 -.1813 .1837 .4408 -.0784 -.1066 -.1756 .4050 .1622 -.0206 2.00 refined_6