1 GLU 1 999.9900 -.6022 999.9900 .3501 .2101 -.0140 .4802 .4717 .4756 .1820 2 ALA 2 -2.3529 999.9900 999.9900 999.9900 .7881 -.7824 -.5752 -.0853 -.2894 -.5563 3 GLU 3 -2.3953 -2.8418 999.9900 -1.0323 .6424 -1.4067 -.3625 -.6229 -.5144 -1.1021 4 VAL 4 -.3161 999.9900 .1416 999.9900 .6959 .1738 -1.0524 .5852 -.0971 .0108 5 HIS 5 -.6701 .8055 999.9900 999.9900 -.6493 -.1713 -.1424 .4602 .2091 -.0392 6 ASN 6 -.8722 .3778 999.9900 999.9900 .3127 -.0606 .0621 .4763 .3038 .0713 7 GLN 7 -1.1984 1.1250 999.9900 1.3059 .0346 .3168 -.4951 .2995 -.0316 .1786 8 LEU 8 .0762 -1.4996 999.9900 999.9900 .6486 -.2583 .2966 .4708 .3982 -.0015 9 GLU 9 -.4325 -.7564 999.9900 .3501 .4526 -.0966 -.5012 .0943 -.1538 -.1322 10 ILE 10 .3059 .6227 999.9900 999.9900 -.7199 .0696 -.1018 .5468 .2765 .1307 11 LYS 11 -.3038 .1966 999.9900 .5368 -1.0384 -.0144 -.5330 .3511 -.0173 -.0363 12 PHE 12 .0058 .9147 999.9900 999.9900 .1482 .3562 .0907 .6676 .4272 .3654 13 ARG 13 -.5160 .8024 999.9900 .1593 .4407 .2091 .1349 .6152 .4151 .2565 14 LEU 14 -.6961 -1.6805 999.9900 999.9900 -.3982 -.9249 .3772 .4935 .4450 -.3808 15 THR 15 .4802 999.9900 -.8810 999.9900 .9813 .1935 .4219 .5558 .5000 .3116 16 ASP 16 -.2770 -.9533 999.9900 999.9900 -.2530 -.4944 .4244 .5828 .5168 -.0952 17 GLY 17 1.1139 999.9900 999.9900 999.9900 -.2551 .4294 -.2018 .6781 .2871 .3338 18 SER 18 .1787 999.9900 .3727 999.9900 .7576 .4363 -.1350 .4593 .2117 .3267 19 ASP 19 -1.1787 -1.0518 999.9900 999.9900 -.1266 -.7857 -.5151 .5916 .1305 -.4561 20 ILE 20 -.4035 .6227 999.9900 999.9900 .9338 .3844 .4557 .3429 .3899 .3903 21 GLY 21 -.7504 999.9900 999.9900 999.9900 -.3452 -.5478 .6618 .4425 .5399 .0022 22 PRO 22 .6201 999.9900 999.9900 999.9900 .4021 .5111 -.8944 .2635 -.2190 .0978 23 LYS 23 -.2799 -2.9005 999.9900 .2495 -.5755 -.6514 -.2320 -.6265 -.4621 -.5879 24 ALA 24 -1.0292 999.9900 999.9900 999.9900 .4999 -.2646 .5527 .6423 .6050 .1664 25 PHE 25 .0766 -.0090 999.9900 999.9900 -1.2178 -.3834 .2172 -.2843 -.0753 -.2435 26 PRO 26 -.1223 999.9900 999.9900 999.9900 .1187 -.0018 .3818 .1971 .2741 .1438 27 ASP 27 .2994 .1670 999.9900 999.9900 .0868 .1844 .0845 .0217 .0479 .1319 28 ALA 28 -.6970 999.9900 999.9900 999.9900 .3365 -.1802 .5788 .6737 .6342 .2230 29 THR 29 -.3748 999.9900 .0483 999.9900 .7766 .1500 -.1152 .4505 .2148 .1571 30 THR 30 -.1761 999.9900 -.8810 999.9900 -.1848 -.4140 .6171 .6392 .6300 .0029 31 VAL 31 -.2252 999.9900 -.0276 999.9900 -.0858 -.1129 .6209 .4744 .5355 .1513 32 SER 32 .9076 999.9900 -.7153 999.9900 .7151 .3025 .3151 .6162 .4907 .3677 33 ALA 33 .5364 999.9900 999.9900 999.9900 -.2278 .1543 .6633 .6951 .6819 .4168 34 LEU 34 .9913 .3419 999.9900 999.9900 .9565 .7632 .1776 .2915 .2440 .5518 35 LYS 35 .6780 .4603 999.9900 -.4035 -1.4057 -.2149 .0626 .4569 .2927 -.0793 36 GLU 36 .8604 .3642 999.9900 -1.0323 .6899 .2205 .5477 .6849 .6277 .3524 37 THR 37 1.2375 999.9900 .4804 999.9900 .5164 .7447 .2972 .6088 .4789 .6280 38 VAL 38 1.0462 999.9900 -1.0788 999.9900 .2144 .0606 .3704 .2883 .3225 .1681 39 ILE 39 .4667 -.0414 999.9900 999.9900 -.1449 .0935 -.1298 .5228 .2509 .1347 40 SER 40 .7489 999.9900 .3727 999.9900 .6705 .5974 .4020 .6222 .5305 .5633 41 GLU 41 -1.0469 .4305 999.9900 .3501 -.1867 -.1133 .2944 .6263 .4880 .0779 42 TRP 42 -.0620 -1.1671 999.9900 999.9900 -1.6678 -.9656 .4741 .3222 .3855 -.4201 43 PRO 43 -3.5209 999.9900 999.9900 999.9900 -.1935 -1.8572 .4786 .5925 .5451 -.6608 44 ARG 44 .3315 .6306 999.9900 .7862 .6017 .6272 .6351 .6176 .6249 .6270 45 GLU 45 .0468 .6653 999.9900 -1.0323 .5923 .0680 .3288 .6718 .5289 .2121 46 LYS 46 -.5417 -.3256 999.9900 .6906 -1.0384 -.1049 .2789 .0887 .1680 -.0224 47 GLU 47 -.4325 -.3402 999.9900 -1.0323 -1.0906 -.7239 .1577 .2291 .1993 -.4182 48 ASN 48 .0457 -1.0869 999.9900 999.9900 .5940 -.1490 -.7992 .0051 -.3300 -.2483 49 GLY 49 -3.4864 999.9900 999.9900 999.9900 -2.9933 -3.2398 -1.2836 -1.8495 -1.5980 -2.4032 50 PRO 50 -5.1268 999.9900 999.9900 999.9900 -1.0436 -3.0852 .2136 -.9751 -.4798 -1.7330 51 LYS 51 .0419 .3079 999.9900 -.0770 .1791 .0750 .3882 .3295 .3540 .1561 52 THR 52 -.1311 999.9900 .4804 999.9900 -.8522 -.1676 .2094 .5975 .4358 .0608 53 VAL 53 .1911 999.9900 -1.0788 999.9900 .2505 -.2124 .3349 .2836 .3050 -.0037 54 LYS 54 .4938 .8340 999.9900 1.4027 -2.0338 .4199 -.1705 .3941 .1589 .3319 55 GLU 55 -.6726 .6303 999.9900 -1.0323 -.1261 -.3002 .2669 -.0951 .0557 -.1715 56 VAL 56 .5686 999.9900 -.2457 999.9900 -1.8525 -.5099 .3183 .5996 .4824 -.1223 57 LYS 57 -.2345 1.2989 999.9900 .6506 .6340 .5999 .3825 .3622 .3707 .5349 58 LEU 58 .1006 -2.1315 999.9900 999.9900 .4774 -.5179 .0575 .5021 .3169 -.1988 59 ILE 59 .3408 .6122 999.9900 999.9900 .7362 .5630 .2836 .6163 .4776 .5178 60 SER 60 -.3251 999.9900 -.7153 999.9900 .7151 -.1084 .4202 .4553 .4407 .1100 61 ALA 61 -2.2093 999.9900 999.9900 999.9900 .6550 -.7771 .2305 .4720 .3714 -.2129 62 GLY 62 .6263 999.9900 999.9900 999.9900 .7039 .6651 .5658 .6106 .5907 .6267 63 LYS 63 -.2512 -2.1617 999.9900 .1140 .2547 -.3860 -.0797 .4274 .2161 -.2261 64 VAL 64 -.2674 999.9900 .8055 999.9900 .2505 .2629 .2805 .4909 .4032 .3120 65 LEU 65 -.3855 -3.3760 999.9900 999.9900 -.2242 -1.3286 -.2250 -.4004 -.3273 -.9222 66 GLU 66 -.2789 .8332 999.9900 -1.0323 .0814 -.0992 .3608 .4808 .4308 .0742 67 ASN 67 .1528 -.2320 999.9900 999.9900 .7518 .2242 .3858 .5586 .4866 .3234 68 SER 68 .4533 999.9900 .6576 999.9900 .7576 .6228 .2466 .5555 .4268 .5341 69 LYS 69 -1.2016 .1761 999.9900 .8261 -2.6618 -.4070 -.1942 .6407 .2929 -.2269 70 THR 70 -.4146 999.9900 .8779 999.9900 -.1184 .1150 -.3315 -.1745 -.2399 -.0322 71 VAL 71 .3707 999.9900 .4980 999.9900 .5258 .4648 .3504 .0617 .1820 .3613 72 LYS 72 .9451 -2.9005 999.9900 1.0822 .5850 .1588 .4645 -.4054 -.0430 .1219 73 ASP 73 1.1285 -.7325 999.9900 999.9900 .3772 .2578 -.0932 .4880 .2458 .2336 74 TYR 74 -.2520 .5582 999.9900 999.9900 -.4027 -.0321 .1546 -.0259 .0493 .0065 75 ARG 75 -.9010 -.4329 999.9900 .1593 -2.3710 -.6773 -1.1739 -.3905 -.7169 -.7072 76 SER 76 -.4961 999.9900 -.7153 999.9900 .5215 -.2300 -.9176 -1.0229 -.9790 -.5261 77 PRO 77 .3725 999.9900 999.9900 999.9900 .4021 .3873 .5889 .1804 .3506 .3860 78 VAL 78 -4.3409 999.9900 -1.0788 999.9900 -.8010 -2.0736 -.2414 -1.4334 -.9368 -1.5791 79 SER 79 -1.3485 999.9900 1.2119 999.9900 -.6377 -.2581 .1737 .2604 .2243 -.0680 80 ASN 80 -3.4329 -1.2512 999.9900 999.9900 .9106 -1.2578 .0673 .4505 .2908 -.6511 81 LEU 81 -.9795 -1.6805 999.9900 999.9900 .6708 -.6630 -2.0513 .5981 -.5058 -.6885 82 ALA 82 -1.0373 999.9900 999.9900 999.9900 -.1496 -.5935 -3.3304 .1929 -1.2751 -1.0811 83 GLY 83 -.3903 999.9900 999.9900 999.9900 .3466 -.0219 -.2195 .6124 .2427 .0873 84 ALA 84 -1.5027 999.9900 999.9900 999.9900 .4617 -.5205 .1453 .5091 .3575 -.0967 85 VAL 85 -.2674 999.9900 -1.0788 999.9900 .1768 -.3898 -.7464 .0716 -.2693 -.3688 86 THR 86 .2423 999.9900 .0483 999.9900 .3342 .2083 -.8688 .3112 -.1805 .0134 87 THR 87 .1937 999.9900 -.2947 999.9900 .1586 .0192 .2584 .5466 .4265 .1725 88 MET 88 -.2651 1.0862 999.9900 .9587 .0476 .4568 -.1469 .5510 .2602 .3719 89 HIS 89 -.5497 -.6348 999.9900 999.9900 .6686 -.1720 -.3070 .6130 .2297 -.0420 90 VAL 90 .0482 999.9900 .8055 999.9900 .2144 .3560 -1.8260 .3956 -.5300 -.0725 91 ILE 91 -.0022 -.3653 999.9900 999.9900 -.1449 -.1708 -1.7720 .2956 -.5659 -.3978 92 ILE 92 -.9289 -2.1272 999.9900 999.9900 .6034 -.8176 -.8634 .5287 -.0513 -.5575 93 GLN 93 -.5591 .7444 999.9900 1.3059 -2.2865 -.1988 -.7847 .2729 -.1678 -.2178 94 ALA 94 -.9610 999.9900 999.9900 999.9900 -.7624 -.8617 .2997 .6329 .4941 -.1977 95 PRO 95 .4011 999.9900 999.9900 999.9900 -1.6867 -.6428 .0193 .1845 .1157 -.2705 96 VAL 96 -2.8391 999.9900 -.0276 999.9900 .5521 -.7715 .6103 .6059 .6077 -.2197 97 THR 97 -4.2065 999.9900 -.8810 999.9900 .5490 -1.5128 .0003 -.6262 -.3652 -1.0329 98 GLU 98 -.8041 .8034 999.9900 -1.0323 .5112 -.1305 .3806 .5877 .5014 .0744 99 LYS 99 -1.0774 .7114 999.9900 -.0397 .6340 .0377 .0114 .3860 .2299 .0837 100 GLU 100 -3.2255 .8332 999.9900 -1.0323 .4526 -.7430 .2383 .5841 .4400 -.3583 101 LYS 101 999.9900 -.3555 999.9900 -.4035 999.9900 -.3875 .3122 .2124 .2552 -.1276 Means: -.4899 -.2851 -.1074 .1779 -.0198 -.1884 -.0349 .2998 .1598 -.0659 2.00 refined_8