1 MET 1 999.9900 -2.5481 999.9900 .9587 .5203 -.3564 .2136 .4826 .3603 -.0746 2 THR 2 -1.0713 999.9900 .0483 999.9900 .1586 -.2881 .3132 .6480 .5085 .0194 3 GLU 3 -1.2516 .8034 999.9900 -1.0323 -1.8950 -.8439 .2833 .1928 .2305 -.4832 4 VAL 4 -.0523 999.9900 -.2457 999.9900 -.7002 -.3327 .3270 .5676 .4673 -.0207 5 TYR 5 .5504 .0015 999.9900 999.9900 -.2672 .0949 .3460 .3129 .3267 .1887 6 ASP 6 -.0277 -.3623 999.9900 999.9900 -1.8780 -.7560 -2.1587 .2375 -.7610 -.8379 7 LEU 7 -.4738 .8730 999.9900 999.9900 -.6084 -.0697 -.6769 .3996 -.0489 -.0973 8 GLU 8 -.7635 .7809 999.9900 -1.0323 -.1867 -.3004 -.6104 .4010 -.0204 -.2352 9 ILE 9 .0718 -.0177 999.9900 999.9900 .1133 .0558 -1.2538 .5194 -.2194 -.1134 10 THR 10 .3976 999.9900 .2916 999.9900 -.7236 -.0115 -1.0642 .2762 -.2823 -.1645 11 THR 11 -.5585 999.9900 -.2947 999.9900 .9813 .0427 -4.5645 .2420 -1.7607 -.8389 12 ASN 12 .3666 -1.0148 999.9900 999.9900 .6605 .0041 .5219 .6012 .5682 .2271 13 ALA 13 -1.0797 999.9900 999.9900 999.9900 .8152 -.1322 .3629 .6471 .5287 .1864 14 THR 14 .3531 999.9900 .2916 999.9900 .4476 .3641 -.3819 .6042 .1933 .2629 15 ASP 15 -.7799 -.5059 999.9900 999.9900 -.0689 -.4516 .0593 .5978 .3734 -.1395 16 PHE 16 -.3673 .8308 999.9900 999.9900 -.3041 .0531 .5388 .6072 .5787 .2611 17 PRO 17 -1.4277 999.9900 999.9900 999.9900 .0500 -.6889 -.4676 .4698 .0792 -.3439 18 MET 18 -.2520 .5321 999.9900 .9587 .0476 .3216 .0131 .6129 .3630 .3187 19 GLU 19 -.4325 -.9977 999.9900 1.1588 -.3220 -.1484 -1.5582 .2128 -.5251 -.3232 20 LYS 20 -.2455 .7597 999.9900 .6506 -1.6664 .0298 -1.2543 .4263 -.2740 -.0970 21 LYS 21 -.3543 .7568 999.9900 -.0397 .6805 .2007 .3954 .0536 .1961 .2075 22 TYR 22 .4403 .8463 999.9900 999.9900 .6984 .6617 .5989 .4426 .5077 .6053 23 PRO 23 .3744 999.9900 999.9900 999.9900 .8563 .6153 .5209 -.0001 .2170 .4379 24 ALA 24 .9879 999.9900 999.9900 999.9900 -1.3426 -.1773 -.5035 .3534 -.0037 -.1262 25 GLY 25 -.2180 999.9900 999.9900 999.9900 .7883 .2851 .4763 .5641 .5251 .4027 26 MET 26 -.5881 .5321 999.9900 .9587 .6113 .3785 .2599 .6623 .4946 .4060 27 SER 27 .1980 999.9900 -.7153 999.9900 .6705 .0510 .1952 .5354 .3936 .1767 28 LEU 28 .8475 -2.5464 999.9900 999.9900 .9730 -.2420 .4565 .4490 .4521 .0359 29 ASN 29 1.3908 .3924 999.9900 999.9900 .9106 .8979 .2028 -.3705 -.1316 .5052 30 ASP 30 .9343 -1.0010 999.9900 999.9900 -.1266 -.0644 .2869 .4659 .3913 .1119 31 LEU 31 .9913 -2.0611 999.9900 999.9900 -.0308 -.3669 .2553 .2467 .2503 -.1197 32 LYS 32 1.0838 .6560 999.9900 .4411 .7669 .6778 -.5127 .4452 .0461 .4745 33 LYS 33 .7090 .8571 999.9900 .4411 -.2082 .4480 -.4172 .4589 .0938 .3260 34 LYS 34 .8536 -1.6955 999.9900 .8634 -.0430 .1684 .6143 .3882 .4824 .2635 35 LEU 35 .9913 .5236 999.9900 999.9900 .7348 .7499 .0395 .3742 .2348 .5327 36 GLU 36 .6116 .6194 999.9900 -1.0323 .0339 .0582 -.5986 .2674 -.0934 -.0164 37 LEU 37 .8475 .5563 999.9900 999.9900 .9730 .7923 .5007 .6514 .5886 .7058 38 VAL 38 -1.1682 999.9900 .4980 999.9900 -.5257 -.3986 .5095 .6659 .6007 -.0041 39 VAL 39 -.2954 999.9900 -.5532 999.9900 .5258 -.1076 .4794 .5364 .5127 .1386 40 GLY 40 1.1448 999.9900 999.9900 999.9900 .4101 .7774 .4659 .6375 .5612 .6646 41 THR 41 -1.6867 999.9900 -.2947 999.9900 -.1184 -.6999 -.5408 .3065 -.0465 -.4668 42 THR 42 .2086 999.9900 .0483 999.9900 -2.7258 -.8230 .3866 .5239 .4667 -.3117 43 VAL 43 .7683 999.9900 .4980 999.9900 -.1376 .3763 .0068 .4775 .2814 .3226 44 ASP 44 .6201 -.5059 999.9900 999.9900 -.1878 -.0245 .3803 .6589 .5428 .1931 45 SER 45 -.0963 999.9900 -.7153 999.9900 -.7427 -.5181 -1.1033 .2416 -.3188 -.4832 46 MET 46 -.4857 -.7184 999.9900 .9587 .7725 .1318 .6294 .3927 .4913 .2582 47 ARG 47 -.1685 1.1699 999.9900 .1593 -.2445 .2151 -.1337 -.1921 -.1677 .1071 48 ILE 48 .4877 -1.8577 999.9900 999.9900 -.5989 -.6563 .0138 .6507 .3853 -.2609 49 GLN 49 -.5591 -.5355 999.9900 1.3059 .0346 .0615 -.3836 .1594 -.0668 .0036 50 LEU 50 .1006 -1.4036 999.9900 999.9900 .1315 -.3905 -1.2121 .4156 -.2626 -.3936 51 PHE 51 -.0244 .5510 999.9900 999.9900 .6382 .3883 -1.1954 .5259 -.1913 .0990 52 ASP 52 -.7471 -2.0928 999.9900 999.9900 .0868 -.9177 -.0569 .6618 .3623 -.4296 53 GLY 53 -.0858 999.9900 999.9900 999.9900 -.0291 -.0575 .3345 .6800 .5264 .2249 54 ASP 54 -2.5838 -2.1980 999.9900 999.9900 .9215 -1.2868 -.0787 .4283 .2171 -.7021 55 ASP 55 -3.3417 -.5059 999.9900 999.9900 -2.9873 -2.2783 .4869 .4187 .4471 -1.1859 56 GLN 56 -.7555 -.9749 999.9900 1.3059 -.0576 -.1205 -.0534 .0990 .0355 -.0728 57 LEU 57 -.2787 -1.4036 999.9900 999.9900 .4774 -.4016 -.9137 .1041 -.3200 -.4029 58 LYS 58 .0670 -.2562 999.9900 .5131 -.4103 .0854 -.9404 .4785 -.1127 -.0050 59 GLY 59 -.2744 999.9900 999.9900 999.9900 .2296 -.0224 -1.1279 .6142 -.1601 -.1396 60 GLU 60 -.7347 .7809 999.9900 -1.0323 -.7952 -.4453 -1.6796 .3165 -.5152 -.5241 61 LEU 61 -3.7702 -2.1315 999.9900 999.9900 -1.3910 -2.4309 -.0239 .3159 .1743 -1.4002 62 THR 62 -4.2065 999.9900 -.8810 999.9900 -.3332 -1.8069 .0502 -1.5091 -.8594 -1.3759 63 ASP 63 -.1930 -2.0928 999.9900 999.9900 -.3226 -.8695 -.7375 .0632 -.2704 -.6566 64 GLY 64 -.7504 999.9900 999.9900 999.9900 .0036 -.3734 .1471 .5961 .3965 -.0009 65 ALA 65 -.1113 999.9900 999.9900 999.9900 .0817 -.0148 .1700 .5028 .3641 .1608 66 LYS 66 -.3038 -.6359 999.9900 .3240 -1.6664 -.3916 -.3669 -.1281 -.2276 -.3504 67 SER 67 -.6327 999.9900 -.7153 999.9900 .3749 -.3244 -.3881 .5845 .1792 -.1553 68 LEU 68 .8475 .8730 999.9900 999.9900 -.2242 .4987 .4109 .5364 .4841 .4887 69 LYS 69 .8536 .7597 999.9900 1.3409 .6340 .9858 .3791 .6146 .5165 .8461 70 ASP 70 .3915 -.7325 999.9900 999.9900 .2628 -.0261 .4863 .6246 .5670 .2066 71 LEU 71 -.2213 .6236 999.9900 999.9900 .7753 .3925 .4002 .5656 .4967 .4287 72 GLY 72 .7683 999.9900 999.9900 999.9900 .2782 .5233 .2655 .6525 .4805 .4911 73 VAL 73 -1.9912 999.9900 -.5532 999.9900 -1.5772 -1.3738 -.0451 .3941 .2111 -.7545 74 ARG 74 -2.5097 1.0644 999.9900 .7862 -.5739 -.0894 .4431 .6710 .5761 .0953 75 ASP 75 -.2149 -.7868 999.9900 999.9900 -.4783 -.4933 -2.4560 -.1498 -1.1107 -.8171 76 GLY 76 1.0023 999.9900 999.9900 999.9900 .7039 .8531 .6027 .3927 .4860 .6754 77 TYR 77 -.3370 .3463 999.9900 999.9900 -1.0119 -.3342 .2368 .1946 .2122 -.1142 78 ARG 78 -.5160 .6306 999.9900 .1593 .7064 .2279 -.5958 .5802 .0902 .1606 79 ILE 79 .1597 -2.1272 999.9900 999.9900 -.3927 -.7867 -1.4449 .4380 -.3466 -.6734 80 HIS 80 -.5879 .6357 999.9900 999.9900 -.6493 -.2005 -.7774 .4990 -.0328 -.1760 81 ALA 81 -.9001 999.9900 999.9900 999.9900 -.0105 -.4553 .3765 .5453 .4749 .0028 82 VAL 82 -.3161 999.9900 -1.0788 999.9900 .6734 -.2405 .3027 .6043 .4786 .0371 83 ASP 83 -.1512 -1.4542 999.9900 999.9900 -.1266 -.5773 .1465 .6548 .4430 -.1861 84 VAL 84 -1.4748 999.9900 .4980 999.9900 -2.9040 -1.2936 .4898 .5788 .5417 -.5625 85 THR 85 .7717 999.9900 -.8810 999.9900 .4826 .1244 .2120 .4910 .3747 .2153 86 GLY 86 -.2001 999.9900 999.9900 999.9900 .6270 .2134 .4962 .6897 .6037 .4032 87 GLY 87 .1294 999.9900 999.9900 999.9900 .9364 .5329 .2591 .6835 .4949 .5021 88 ASN 88 -.2518 -1.5725 999.9900 999.9900 .5588 -.4218 .3068 .5738 .4625 -.0770 89 GLU 89 -1.4945 -.0067 999.9900 1.7325 .0814 .0782 .1484 .4376 .3171 .1498 90 ASP 90 999.9900 -1.3328 999.9900 999.9900 999.9900 -1.3328 .3350 .3082 .3197 -.2298 Means: -.2618 -.3565 -.2641 .4849 -.0864 -.1375 -.1669 .4039 .1645 -.0356 2.00 refined_2