1 GLU 1 999.9900 .6194 999.9900 -1.0323 .4526 .0132 .5124 .4826 .4962 .2069 2 ALA 2 -1.7252 999.9900 999.9900 999.9900 .2428 -.7412 -.9601 .2560 -.2507 -.5466 3 GLU 3 -1.3476 -.7564 999.9900 -1.0323 -.1867 -.8308 -1.3527 .4730 -.2877 -.7005 4 VAL 4 -1.4203 999.9900 -.0276 999.9900 .6503 -.2659 -3.0280 .2999 -1.0867 -.7051 5 HIS 5 -.2950 -1.7284 999.9900 999.9900 -1.6368 -1.2200 -.6195 .1863 -.1494 -.8187 6 ASN 6 -3.4329 -.3237 999.9900 999.9900 -.5831 -1.4466 .1351 -.3172 -.1287 -.9044 7 GLN 7 -3.1236 -.6855 999.9900 1.3059 -.7286 -.8080 -.0696 -.4501 -.2915 -.6252 8 LEU 8 .0762 -1.1113 999.9900 999.9900 .5787 -.1521 .0286 .1507 .0998 -.0554 9 GLU 9 -.4269 -.2011 999.9900 -1.0323 .3899 -.3176 -.5519 .2717 -.0715 -.2585 10 ILE 10 .3059 .6227 999.9900 999.9900 -1.2029 -.0914 -.5163 .5322 .0953 -.0517 11 LYS 11 -.3038 .1966 999.9900 .2495 -.1497 .0484 -.6485 .3347 -.0750 -.0102 12 PHE 12 -.2457 .8396 999.9900 999.9900 .2815 .2918 -.4345 .6237 .1828 .2129 13 ARG 13 -.4439 .7037 999.9900 1.3960 .7064 .7516 -.6305 .3288 -.0709 .4938 14 LEU 14 -.6961 -2.1315 999.9900 999.9900 .6708 -.7189 -.1295 .5980 .2949 -.3376 15 THR 15 -.1166 999.9900 -.8810 999.9900 .5490 -.1495 .2311 .5820 .4357 .0729 16 ASP 16 .1806 -1.3328 999.9900 999.9900 .5121 -.2134 .6452 .6043 .6213 .1219 17 GLY 17 .1996 999.9900 999.9900 999.9900 .4101 .3048 -.2131 .7012 .2949 .2745 18 SER 18 -.4771 999.9900 -.0289 999.9900 .3088 -.0657 .4180 .4386 .4300 .1319 19 ASP 19 -.9509 -.9533 999.9900 999.9900 -1.1781 -1.0274 -.8243 .3486 -.1401 -.7116 20 ILE 20 .0813 .6227 999.9900 999.9900 -.3927 .1038 .2626 .2411 .2501 .1630 21 GLY 21 -1.7079 999.9900 999.9900 999.9900 .0351 -.8364 .3980 .4517 .4278 -.2058 22 PRO 22 .4049 999.9900 999.9900 999.9900 .5793 .4921 -.4325 .2555 -.0312 .2018 23 LYS 23 -.3414 .8596 999.9900 .1140 .3573 .2207 -.2273 .0221 -.0818 .1283 24 ALA 24 -.8279 999.9900 999.9900 999.9900 .4999 -.1640 .6034 .5931 .5974 .2171 25 PHE 25 -.4041 .5589 999.9900 999.9900 -1.5955 -.4802 .1727 .0065 .0757 -.2523 26 PRO 26 .5449 999.9900 999.9900 999.9900 -.2912 .1268 .4148 .4564 .4391 .2812 27 ASP 27 .6418 -1.3328 999.9900 999.9900 .6310 -.0200 .5128 .6080 .5683 .2122 28 ALA 28 -.6970 999.9900 999.9900 999.9900 -.6283 -.6627 .5902 .5900 .5901 -.0363 29 THR 29 -.2237 999.9900 .8779 999.9900 .4476 .3673 .2626 .5250 .4157 .3779 30 THR 30 -.2569 999.9900 .7650 999.9900 .4476 .3185 .2986 .6299 .4919 .3768 31 VAL 31 -.2793 999.9900 .7395 999.9900 -.4490 .0037 .6354 .6059 .6182 .2505 32 SER 32 .9076 999.9900 .3727 999.9900 .7151 .6651 .4439 .6089 .5401 .6096 33 ALA 33 .5364 999.9900 999.9900 999.9900 -.1129 .2118 .6549 .6955 .6785 .4435 34 LEU 34 .9913 .5315 999.9900 999.9900 -.0758 .4823 -.1247 -.0884 -.1035 .2468 35 LYS 35 .8536 -.2562 999.9900 .4405 .2547 .3466 .5536 .5863 .5727 .4104 36 GLU 36 .8604 .4305 999.9900 -1.0323 .1264 .0962 .6244 .6150 .6190 .2707 37 THR 37 1.2375 999.9900 1.0667 999.9900 .1586 .8209 .4970 .5310 .5169 .6982 38 VAL 38 .9834 999.9900 .6672 999.9900 .6734 .7747 .6133 .6535 .6368 .7182 39 ILE 39 .0556 .2838 999.9900 999.9900 .4089 .2494 .1697 .5918 .4159 .3020 40 SER 40 .8760 999.9900 -.7153 999.9900 .2374 .1327 .3796 .5420 .4743 .2639 41 GLU 41 -.6897 .4305 999.9900 -1.0323 .1264 -.2913 .2225 .6523 .4732 -.0484 42 TRP 42 -.2197 -.1373 999.9900 999.9900 .4467 .0299 .5720 .4287 .4884 .2181 43 PRO 43 .0321 999.9900 999.9900 999.9900 .2426 .1373 .4264 .5285 .4860 .3074 44 ARG 44 .2784 .8024 999.9900 .9503 .8581 .7679 .3277 .3074 .3159 .6392 45 GLU 45 -.7937 -.1645 999.9900 -1.0323 -.7952 -.6964 .5172 .1576 .3074 -.3518 46 LYS 46 -2.1934 -2.9005 999.9900 .5761 .2547 -.7374 .0818 .3508 .2387 -.4649 47 GLU 47 -3.2255 -.7859 999.9900 -1.0323 -1.0906 -1.5336 -.3082 .2733 .0310 -1.0282 48 ASN 48 -1.8173 -.2921 999.9900 999.9900 .5222 -.5290 -1.3855 -.1473 -.6632 -.6240 49 GLY 49 -1.1938 999.9900 999.9900 999.9900 .4303 -.3818 -.2052 .0859 -.0435 -.2207 50 PRO 50 -5.1268 999.9900 999.9900 999.9900 .4021 -2.3624 .2490 .2757 .2646 -1.0500 51 LYS 51 -3.5196 .7020 999.9900 .8043 -1.2036 -.4825 .5150 .5388 .5289 -.1941 52 THR 52 -.6884 999.9900 -.2947 999.9900 -1.3910 -.7914 .2708 .2459 .2563 -.3715 53 VAL 53 -.0404 999.9900 -1.0788 999.9900 -1.1891 -.7694 .2959 .1123 .1888 -.3800 54 LYS 54 -.0075 -.2970 999.9900 .4411 .3573 .1870 .5645 .6183 .5959 .3026 55 GLU 55 .0765 -.1645 999.9900 -1.0323 .7127 -.1019 .4591 .6472 .5688 .1165 56 VAL 56 .0482 999.9900 .3968 999.9900 -.3121 .0443 .2880 .6292 .4870 .2100 57 LYS 57 -.3286 -1.9682 999.9900 .6133 -.2707 -.2682 .3677 .5343 .4649 -.0627 58 LEU 58 -.0536 -3.3760 999.9900 999.9900 .7949 -.8782 -.2526 .4502 .1573 -.4874 59 ILE 59 .4877 .6122 999.9900 999.9900 .4912 .5304 .0828 .5614 .3620 .4471 60 SER 60 -.7578 999.9900 -.7153 999.9900 .6705 -.2675 .1886 .5264 .3857 -.0175 61 ALA 61 -2.2093 999.9900 999.9900 999.9900 .7458 -.7317 .3320 .5278 .4462 -.1509 62 GLY 62 .6263 999.9900 999.9900 999.9900 .7883 .7073 .6512 .6618 .6571 .6819 63 LYS 63 -.1665 -2.1617 999.9900 .4405 -.5755 -.4045 -.1916 .5044 .2144 -.2443 64 VAL 64 -.3161 999.9900 -1.0788 999.9900 -1.8525 -1.0825 -.2854 .2809 .0450 -.6504 65 LEU 65 -.4371 .2345 999.9900 999.9900 .7949 .1974 -.0027 .6009 .3494 .2381 66 GLU 66 -.4795 -2.8418 999.9900 -1.0323 -2.5035 -1.7143 .4008 -.3835 -.0567 -1.1400 67 ASN 67 .6639 -1.4522 999.9900 999.9900 .6605 -.0426 .1324 -.1656 -.0414 -.0322 68 SER 68 .1093 999.9900 .6576 999.9900 -.0193 .2492 .4961 .6107 .5629 .3709 69 LYS 69 -.7762 -.2562 999.9900 1.0822 .2547 .2773 -1.1679 .6273 -.1207 .1209 70 THR 70 -.4146 999.9900 -.8810 999.9900 .2932 -.3342 -.0665 .1280 .0470 -.1882 71 VAL 71 1.0462 999.9900 .8662 999.9900 .6959 .8694 .5525 .4833 .5122 .7288 72 LYS 72 .7090 .8596 999.9900 .1731 .1791 .4188 .5317 .4178 .4652 .4348 73 ASP 73 1.1359 -1.1062 999.9900 999.9900 .1337 .0545 .3339 .6668 .5281 .2328 74 TYR 74 -.4658 .2322 999.9900 999.9900 .6556 .1407 .0886 .6125 .3942 .2246 75 ARG 75 -.7228 -2.8571 999.9900 .1593 -2.3710 -1.1265 -1.8829 .4623 -.5149 -1.0076 76 SER 76 -.7578 999.9900 -.0289 999.9900 -.1244 -.3037 -.0155 .0533 .0246 -.1746 77 PRO 77 -1.9661 999.9900 999.9900 999.9900 -.6674 -1.3168 .2555 .5391 .4209 -.4597 78 VAL 78 -.2954 999.9900 -1.0788 999.9900 .5521 -.2740 -.7697 -.0340 -.3405 -.3252 79 SER 79 -.2118 999.9900 .3727 999.9900 .4364 .1991 -.0536 -1.0005 -.6060 -.0914 80 ASN 80 .2867 -1.7113 999.9900 999.9900 -1.0852 -.8366 -.6420 .4954 .0215 -.5313 81 LEU 81 -1.1256 .8730 999.9900 999.9900 -.2242 -.1589 -3.2897 .2885 -1.2024 -.6956 82 ALA 82 -3.0686 999.9900 999.9900 999.9900 -.1129 -1.5907 -.2186 .3945 .1390 -.7514 83 GLY 83 -2.6716 999.9900 999.9900 999.9900 .6270 -1.0223 -.2088 .4573 .1613 -.4490 84 ALA 84 -1.1160 999.9900 999.9900 999.9900 -.2278 -.6719 -.2177 .5463 .2280 -.2538 85 VAL 85 .5332 999.9900 .6672 999.9900 .7394 .6466 -.7133 .5200 .0061 .3493 86 THR 86 .4171 999.9900 1.0667 999.9900 .6695 .7178 .0275 .4989 .3025 .5359 87 THR 87 .1937 999.9900 1.0667 999.9900 -.6102 .2167 -.0221 .6450 .3670 .2546 88 MET 88 -.3657 -1.7864 999.9900 .9587 -1.2625 -.6140 -.0048 .4776 .2766 -.3305 89 HIS 89 -.5132 .6809 999.9900 999.9900 .6686 .2788 -.4416 .6425 .1908 .2075 90 VAL 90 .0482 999.9900 .4980 999.9900 .7810 .4424 -1.5089 .4642 -.3579 .0565 91 ILE 91 -.0022 -.0177 999.9900 999.9900 -2.1444 -.7215 -1.5962 .1994 -.5488 -.7123 92 ILE 92 -.9289 -.0177 999.9900 999.9900 -2.8566 -1.2678 -1.4179 .6011 -.2401 -.9240 93 GLN 93 -.7185 1.2376 999.9900 1.3059 -2.2865 -.1154 -2.9320 -.0521 -1.2521 -.5743 94 ALA 94 -.9979 999.9900 999.9900 999.9900 -3.1661 -2.0820 -.0586 .3955 .2063 -.9568 95 PRO 95 -.9386 999.9900 999.9900 999.9900 -2.3298 -1.6342 -3.4548 -.2015 -1.5571 -1.7312 96 VAL 96 .3758 999.9900 -1.0788 999.9900 -2.2406 -.9812 -1.2914 .1818 -.4320 -.8106 97 THR 97 -3.0201 999.9900 .2916 999.9900 -2.7258 -1.8181 -.5880 -.7578 -.6871 -1.3600 98 GLU 98 -3.2255 .8225 999.9900 -1.0323 -.7952 -1.0576 .0334 -1.1401 -.6511 -.8895 99 LYS 99 -3.5196 .8340 999.9900 .6506 -2.0338 -.6836 -.1410 -1.6424 -1.0168 -.7431 100 GLU 100 -3.2255 -.2267 999.9900 -1.0323 .7127 -.9430 .1213 .6095 .4061 -.5068 101 LYS 101 999.9900 .8340 999.9900 .6906 999.9900 .7384 .0752 .5326 .3366 .5646 Means: -.5884 -.3620 .0920 .2222 -.1965 -.2632 -.1676 .3305 .1222 -.1299 2.00 refined_7