1 MET 1 999.9900 .8879 999.9900 .9587 -.3043 .5141 .2373 .6288 .4508 .4817 2 THR 2 -1.0713 999.9900 -.2947 999.9900 -.3332 -.5664 .1262 .5990 .4020 -.1948 3 GLU 3 -1.2088 -.3559 999.9900 -1.0323 .6424 -.4886 -.8432 .4957 -.0622 -.3837 4 VAL 4 -.0463 999.9900 -.0276 999.9900 .4426 .1229 -.5447 .5035 .0667 .0655 5 TYR 5 .0214 .0738 999.9900 999.9900 .1301 .0751 .0062 .5465 .3214 .1556 6 ASP 6 -.1054 -.2599 999.9900 999.9900 -2.2874 -.8842 -4.4133 .3863 -1.6135 -1.3359 7 LEU 7 -.8682 .8730 999.9900 999.9900 -.0308 -.0087 -2.0538 .5055 -.5609 -.3149 8 GLU 8 -.7635 -2.8418 999.9900 -1.0323 -1.8950 -1.6332 -1.0248 -.2834 -.5923 -1.3068 9 ILE 9 .4877 -.0414 999.9900 999.9900 .4089 .2851 -1.2351 .5579 -.1892 .0356 10 THR 10 .2973 999.9900 -.8810 999.9900 .6695 .0286 -2.8025 .1940 -1.0545 -.5045 11 THR 11 -.8088 999.9900 -.8810 999.9900 .2932 -.4655 -1.5598 .0731 -.6073 -.5767 12 ASN 12 .0279 -.8859 999.9900 999.9900 .4840 -.1247 .4981 .5915 .5526 .1431 13 ALA 13 -.2252 999.9900 999.9900 999.9900 -.0105 -.1179 .4490 .6853 .5868 .2246 14 THR 14 .4548 999.9900 -.8810 999.9900 -.3332 -.2532 -.0694 .6636 .3582 -.0331 15 ASP 15 -.5773 -.5059 999.9900 999.9900 .8104 -.0909 .3130 .3987 .3630 .0878 16 PHE 16 -.0400 .8308 999.9900 999.9900 -.0075 .2611 .3230 .4887 .4197 .3190 17 PRO 17 -.2605 999.9900 999.9900 999.9900 -.4005 -.3305 -.2941 .6405 .2511 -.0786 18 MET 18 -.8637 .8879 999.9900 .9587 .9122 .4738 .1502 .5735 .3971 .4365 19 GLU 19 -.5440 .0644 999.9900 -1.0323 .7566 -.1888 -1.1178 .0207 -.4537 -.3087 20 LYS 20 -.6145 .7597 999.9900 -.0770 -1.2036 -.2425 -1.3298 .5399 -.2392 -.2860 21 LYS 21 -.3161 .7568 999.9900 .3240 -.4103 .1357 .3078 .4230 .3750 .2013 22 TYR 22 .4403 .5297 999.9900 999.9900 .2066 .3922 .6114 .3146 .4382 .4205 23 PRO 23 .3744 999.9900 999.9900 999.9900 .4496 .4120 .4429 .3926 .4136 .4149 24 ALA 24 .8001 999.9900 999.9900 999.9900 -.0434 .3783 -.8613 .5252 -.0525 .1052 25 GLY 25 -.0783 999.9900 999.9900 999.9900 .0351 -.0216 .4651 .5305 .5014 .2381 26 MET 26 -.7385 -1.4323 999.9900 .9587 .4206 -.1979 .1921 .5307 .3896 -.0114 27 SER 27 .1093 999.9900 -.7153 999.9900 .3425 -.0879 .3836 -.2432 .0180 -.0246 28 LEU 28 .6509 -1.9410 999.9900 999.9900 -.2790 -.5230 .1147 .2606 .1998 -.2388 29 ASN 29 .9642 .4888 999.9900 999.9900 .4840 .6457 -.0281 .1996 .1047 .4217 30 ASP 30 .9343 -.7325 999.9900 999.9900 .9215 .3744 .3280 .6001 .4867 .4103 31 LEU 31 .8442 -1.2835 999.9900 999.9900 -.5333 -.3242 .4344 .2627 .3342 -.0551 32 LYS 32 1.2214 1.1488 999.9900 .4411 .7460 .7997 -.0416 .5521 .3047 .6442 33 LYS 33 .9480 -1.4228 999.9900 -.0397 -.2082 -.1525 .6073 .5843 .5939 .0613 34 LYS 34 1.2214 -2.1617 999.9900 .1731 -.0430 -.1274 .6526 .3155 .4559 .0473 35 LEU 35 1.1349 .8847 999.9900 999.9900 -.4635 .5187 .4732 .4192 .4417 .4897 36 GLU 36 .8733 1.0212 999.9900 .3501 .6899 .7336 -.2217 .5622 .2356 .5458 37 LEU 37 .6296 .3099 999.9900 999.9900 -.2242 .2384 .3709 .6884 .5561 .3549 38 VAL 38 .7260 999.9900 .5873 999.9900 -.3121 .3338 .3053 .6125 .4845 .3838 39 VAL 39 -1.4748 999.9900 -.5532 999.9900 .6734 -.4515 .5656 .5815 .5748 -.0415 40 GLY 40 1.1139 999.9900 999.9900 999.9900 .2782 .6961 .6752 .6582 .6658 .6814 41 THR 41 -.4564 999.9900 -.2947 999.9900 .6112 -.0466 -.0608 .4936 .2626 .0586 42 THR 42 -1.3548 999.9900 .7650 999.9900 -.2561 -.2820 .6391 .4971 .5563 .0580 43 VAL 43 -1.4030 999.9900 -.2457 999.9900 -1.8525 -1.1671 -.0112 .5431 .3121 -.5939 44 ASP 44 .2706 -.5059 999.9900 999.9900 .0868 -.0495 -.0441 .6864 .3820 .0988 45 SER 45 .4533 999.9900 -.7153 999.9900 -.0193 -.0938 -1.4379 .4349 -.3454 -.2569 46 MET 46 -.5049 .3244 999.9900 .9587 -.1136 .1662 -.8833 .3487 -.1647 .0217 47 ARG 47 -.6502 .8164 999.9900 .5548 -2.3710 -.2191 .1886 -.6275 -.2875 -.2192 48 ILE 48 .2866 -2.2551 999.9900 999.9900 .4509 -.5059 -.8869 .3121 -.1874 -.4185 49 GLN 49 -.1803 -.9251 999.9900 1.3059 .7486 .2373 -.4936 .1870 -.0966 .1071 50 LEU 50 -.4786 -1.7966 999.9900 999.9900 .3942 -.6270 -.9560 .4742 -.1217 -.4726 51 PHE 51 .1161 .1033 999.9900 999.9900 -.3041 -.0282 -.8930 .2258 -.2403 -.1504 52 ASP 52 -.7471 -1.5469 999.9900 999.9900 .5431 -.5836 -.8412 .4130 -.1096 -.4358 53 GLY 53 -.8495 999.9900 999.9900 999.9900 .3016 -.2739 .1093 .5305 .3433 .0230 54 ASP 54 -.9728 -1.7105 999.9900 999.9900 .6310 -.6841 -.3175 .5032 .1612 -.3733 55 ASP 55 -3.3417 -.5059 999.9900 999.9900 -2.9873 -2.2783 -.4194 .2892 -.0060 -1.3930 56 GLN 56 -.4306 -.4838 999.9900 1.3059 -1.2230 -.2079 .5487 -.1816 .1227 -.0774 57 LEU 57 -.1836 .3419 999.9900 999.9900 .5787 .2457 -.4040 .3087 .0118 .1284 58 LYS 58 -.4760 .0632 999.9900 .8634 .2547 .3137 -1.1313 .6103 -.1154 .1497 59 GLY 59 -.5999 999.9900 999.9900 999.9900 .8897 .1449 -.9963 .6210 -.0978 -.0214 60 GLU 60 -.7442 -.2670 999.9900 -1.0323 .3223 -.4303 .2148 .6164 .4490 -.1483 61 LEU 61 -3.7702 -2.4128 999.9900 999.9900 -.7775 -2.3201 -1.6570 -1.2904 -1.4431 -1.9816 62 THR 62 -4.2065 999.9900 .0483 999.9900 -.1184 -1.4255 .2199 -.4165 -.1513 -.8946 63 ASP 63 -3.3417 -2.0928 999.9900 999.9900 .1337 -1.7669 -.1671 .1781 .0343 -1.0580 64 GLY 64 -3.4864 999.9900 999.9900 999.9900 -.3452 -1.9158 -1.6816 .2919 -.5852 -1.3053 65 ALA 65 -.6134 999.9900 999.9900 999.9900 -1.1070 -.8602 .1746 .4848 .3556 -.2653 66 LYS 66 -.7762 -.4905 999.9900 -.0770 -2.0338 -.6909 -.5040 -.0382 -.2323 -.5709 67 SER 67 .0135 999.9900 1.2119 999.9900 .3749 .5334 -1.0437 .5486 -.1149 .2210 68 LEU 68 .8475 .8730 999.9900 999.9900 .3346 .6850 .4571 .5800 .5288 .6184 69 LYS 69 .6751 -2.9005 999.9900 -.4035 .3573 -.5350 .1610 .1667 .1643 -.3354 70 ASP 70 .9343 .1210 999.9900 999.9900 -.3974 .2193 .4045 -.0756 .1244 .1973 71 LEU 71 -.2213 .6236 999.9900 999.9900 .8331 .4118 .4190 .5443 .4921 .4397 72 GLY 72 .8124 999.9900 999.9900 999.9900 .5069 .6597 .2005 .6875 .4711 .5518 73 VAL 73 -.3161 999.9900 -.0276 999.9900 .8960 .1841 -.3468 .4423 .1135 .1296 74 ARG 74 -1.3391 .1897 999.9900 .1593 .7064 -.0249 -.1190 .6049 .3033 .0516 75 ASP 75 -.0277 -1.1646 999.9900 999.9900 .5431 -.2164 -.7568 .5509 .0060 -.1710 76 GLY 76 1.1448 999.9900 999.9900 999.9900 .4883 .8166 .3966 .6390 .5313 .6672 77 TYR 77 -.5773 -4.1972 999.9900 999.9900 -1.0119 -1.9288 .1988 .4349 .3365 -1.0306 78 ARG 78 -.5160 .6306 999.9900 .1593 .4837 .1834 -.2246 .6422 .2810 .1906 79 ILE 79 -.2299 .6122 999.9900 999.9900 -.4906 -.0361 -.7513 .4791 -.0336 -.0761 80 HIS 80 -.5132 .4861 999.9900 999.9900 -.0263 -.0178 -.7626 .5444 -.0002 -.0543 81 ALA 81 -.8335 999.9900 999.9900 999.9900 .9520 .0592 -.2342 .6419 .2769 .1315 82 VAL 82 -.4049 999.9900 -1.0788 999.9900 -.3121 -.5986 -.1416 .6519 .3212 -.2571 83 ASP 83 -.0277 -.7152 999.9900 999.9900 .1786 -.1881 -.2694 .5426 .2043 -.0582 84 VAL 84 -.6856 999.9900 .8662 999.9900 -.5257 -.1150 .5769 .6009 .5909 .1665 85 THR 85 .8748 999.9900 .0483 999.9900 .1586 .3606 .3835 .5477 .4793 .4026 86 GLY 86 -.2363 999.9900 999.9900 999.9900 .4883 .1260 .6187 .6914 .6591 .3905 87 GLY 87 -.1741 999.9900 999.9900 999.9900 -.8367 -.5054 .2859 .6084 .4650 -.0291 88 ASN 88 -.2518 .1037 999.9900 999.9900 -.5831 -.2437 .2593 .4260 .3565 -.0092 89 GLU 89 -3.2255 -.1645 999.9900 -1.0323 1.0761 -.8366 -3.4348 -1.5322 -2.3250 -1.3855 90 ASP 90 999.9900 -2.4630 999.9900 999.9900 999.9900 -2.4630 .2257 .4639 .3618 -.5912 Means: -.3301 -.4501 -.1705 .1703 -.0213 -.1884 -.2813 .3767 .1008 -.0943 2.00 refined_8