1 GLU 1 999.9900 -.6497 999.9900 -1.0323 .7127 -.3231 .0297 .5403 .3082 -.0799 2 ALA 2 -.6837 999.9900 999.9900 999.9900 -.5679 -.6258 .2164 .2058 .2102 -.2073 3 GLU 3 -.6726 -1.7714 999.9900 -1.0323 .3899 -.7716 -1.0279 .0523 -.3978 -.6770 4 VAL 4 -1.8882 999.9900 .4980 999.9900 .5258 -.2881 -2.1890 .2840 -.7464 -.5539 5 HIS 5 .1079 .3722 999.9900 999.9900 -.1902 .0966 -.0125 .1440 .0788 .0843 6 ASN 6 -1.1452 1.0524 999.9900 999.9900 .6605 .1892 .4158 .5494 .4937 .3066 7 GLN 7 -1.5899 1.0195 999.9900 1.3059 .2680 .2509 .5367 .5258 .5303 .3443 8 LEU 8 .0986 -1.9980 999.9900 999.9900 .9565 -.3143 -.5655 .2993 -.0610 -.2418 9 GLU 9 -.5440 1.1195 999.9900 -1.0323 .6424 .0464 -2.1878 .4622 -.6420 -.2567 10 ILE 10 .2593 .6227 999.9900 999.9900 -.7199 .0540 -.1823 .6063 .2777 .1172 11 LYS 11 -.3038 -.0337 999.9900 .8261 -.5755 .1478 -1.0460 .3055 -.2576 -.0002 12 PHE 12 -.2457 .2875 999.9900 999.9900 .2172 .0863 -.6878 .5649 .0429 .0272 13 ARG 13 -.7228 .8164 999.9900 .9503 .7064 .5401 -.2208 .5021 .2009 .4260 14 LEU 14 -1.0000 -1.6805 999.9900 999.9900 .4774 -.7343 .2923 .3967 .3532 -.3028 15 THR 15 -.1166 999.9900 -.8810 999.9900 .5164 -.1604 .5497 .5697 .5614 .1276 16 ASP 16 .0771 .2812 999.9900 999.9900 -.4783 -.0400 .6013 .5386 .5647 .2040 17 GLY 17 .8709 999.9900 999.9900 999.9900 .0036 .4373 -.0245 .6905 .3728 .3851 18 SER 18 -.3889 999.9900 -.7153 999.9900 .6931 -.1370 .1910 -.0362 .0585 -.0513 19 ASP 19 -1.0188 -.8657 999.9900 999.9900 .4469 -.4792 .0149 .4670 .2787 -.1911 20 ILE 20 -.4035 .6227 999.9900 999.9900 -.3927 -.0578 .4208 .1817 .2813 .0858 21 GLY 21 -1.3851 999.9900 999.9900 999.9900 -.0291 -.7071 .6416 .4911 .5580 -.0704 22 PRO 22 .4049 999.9900 999.9900 999.9900 .7618 .5834 .0058 .3026 .1789 .3688 23 LYS 23 -.2345 .8596 999.9900 -.0397 -.4103 .0271 -.1998 -.0767 -.1280 -.0202 24 ALA 24 -1.0292 999.9900 999.9900 999.9900 .9520 -.0386 .4772 .6021 .5501 .2505 25 PHE 25 -.0017 -.0090 999.9900 999.9900 -2.2412 -.7506 .3802 -.3565 -.0495 -.4456 26 PRO 26 .5449 999.9900 999.9900 999.9900 .2989 .4219 .5645 .4507 .4981 .4647 27 ASP 27 .1149 -1.0518 999.9900 999.9900 -.1266 -.3545 .3881 .5817 .5010 -.0187 28 ALA 28 -.6970 999.9900 999.9900 999.9900 .3365 -.1802 .5289 .6437 .5959 .2030 29 THR 29 -.0745 999.9900 .0483 999.9900 .6695 .2144 -.4899 .6277 .1621 .1562 30 THR 30 -.4672 999.9900 -.2947 999.9900 .4476 -.1048 .1156 .5419 .3643 .0686 31 VAL 31 -.2252 999.9900 .3968 999.9900 -.3121 -.0468 .1740 .4792 .3521 .1026 32 SER 32 1.1864 999.9900 -.0289 999.9900 -.0193 .3794 .3404 .4626 .4117 .3882 33 ALA 33 .5364 999.9900 999.9900 999.9900 -.7624 -.1130 .6518 .6464 .6487 .2681 34 LEU 34 .9913 .3419 999.9900 999.9900 .4227 .5853 .0512 -.4264 -.2274 .2761 35 LYS 35 1.0838 -.2970 999.9900 -.0770 .1791 .1624 .4124 .0935 .2264 .1883 36 GLU 36 1.0761 .6687 999.9900 -1.0323 .1264 .2097 .6087 .6306 .6214 .3464 37 THR 37 1.2375 999.9900 .7650 999.9900 -.2561 .5821 .4781 .5388 .5135 .5526 38 VAL 38 .3041 999.9900 .7395 999.9900 -1.1891 -.0485 .5601 .5697 .5657 .1969 39 ILE 39 .7069 -.4959 999.9900 999.9900 .4912 .2341 .0486 .5930 .3662 .2688 40 SER 40 .8760 999.9900 -.0289 999.9900 -.5437 .1011 .4128 .5729 .5062 .2578 41 GLU 41 -.2326 -2.8418 999.9900 -1.0323 -.5746 -1.1703 .4943 .4983 .4966 -.6148 42 TRP 42 -.2452 -.1373 999.9900 999.9900 -.1614 -.1813 .5536 .5926 .5763 .1204 43 PRO 43 -.7236 999.9900 999.9900 999.9900 .2426 -.2405 .2895 .5136 .4203 .0805 44 ARG 44 .2784 .8164 999.9900 .1593 .7064 .4240 .3709 .5231 .4596 .4305 45 GLU 45 -.4919 .7809 999.9900 .3501 -.6780 -.0097 .1739 .4248 .3203 .0933 46 LYS 46 -.7407 -1.8181 999.9900 .1140 -.0430 -.4747 .2244 .3256 .2835 -.2605 47 GLU 47 -.3103 -1.1891 999.9900 -1.0323 -.5746 -.7766 .5050 .0243 .2246 -.4295 48 ASN 48 -2.5793 -.2921 999.9900 999.9900 .6279 -.7478 -.2228 -.2321 -.2282 -.5397 49 GLY 49 -.2180 999.9900 999.9900 999.9900 .6890 .2355 -1.1553 .0239 -.5002 -.1651 50 PRO 50 -.2605 999.9900 999.9900 999.9900 .1827 -.0389 .2626 .5417 .4254 .1816 51 LYS 51 -2.1024 -2.1617 999.9900 -.4035 -.5755 -1.1293 .3082 .4358 .3827 -.7004 52 THR 52 -.1311 999.9900 -.8810 999.9900 -1.0006 -.6709 .1982 .6294 .4497 -.2370 53 VAL 53 .7683 999.9900 -1.0788 999.9900 -.1376 -.1493 -.0680 .0530 .0026 -.0926 54 LYS 54 .3654 .9683 999.9900 -.0397 -2.0338 -.1559 .1017 .5713 .3756 -.0152 55 GLU 55 -.5578 .6231 999.9900 -1.0323 -.1261 -.2733 .4059 .5547 .4927 -.0221 56 VAL 56 .5332 999.9900 .3968 999.9900 -1.1891 -.0864 -.0734 .6274 .3354 .0590 57 LYS 57 -.1765 -2.1617 999.9900 .6906 -.8987 -.3711 .5238 .3566 .4263 -.1393 58 LEU 58 -.1775 -1.8410 999.9900 999.9900 .7348 -.4279 -.9377 .2802 -.2272 -.3882 59 ILE 59 .5210 .6122 999.9900 999.9900 .3195 .4842 -.2192 .5752 .2442 .3617 60 SER 60 -.3484 999.9900 -.7153 999.9900 .5740 -.1633 -.0008 .5575 .3249 .0134 61 ALA 61 -1.7252 999.9900 999.9900 999.9900 .8018 -.4617 .4947 .5352 .5183 .0266 62 GLY 62 .8124 999.9900 999.9900 999.9900 .3466 .5795 .3098 .6848 .5182 .5384 63 LYS 63 -.1919 -.6131 999.9900 .6506 -.3378 .0317 .5040 .6181 .5706 .1829 64 VAL 64 -1.2914 999.9900 -1.0788 999.9900 -1.3636 -1.2446 -.7056 .2736 -.1344 -.8332 65 LEU 65 -.2787 .3419 999.9900 999.9900 .3942 .1525 -1.1199 .1652 -.3703 -.0995 66 GLU 66 -.3890 1.1195 999.9900 -1.0323 .3899 .0220 .0651 .5720 .3608 .1209 67 ASN 67 .2469 -1.5725 999.9900 999.9900 .9106 -.1384 .1311 -.0279 .0384 -.0624 68 SER 68 .8760 999.9900 .3727 999.9900 .5215 .5901 .1544 .3676 .2788 .4584 69 LYS 69 -1.3827 1.1634 999.9900 .3546 -2.6618 -.4344 .3761 .6595 .5414 -.1623 70 THR 70 -.4146 999.9900 .2916 999.9900 .2932 .0567 .3165 -.0513 .1020 .0871 71 VAL 71 1.0462 999.9900 .7395 999.9900 .5258 .7705 .4469 .5399 .5012 .6597 72 LYS 72 .7090 .7114 999.9900 -.4035 .8827 .2992 .5605 .4123 .4740 .3527 73 ASP 73 .9343 -.9533 999.9900 999.9900 -.2530 -.0906 .1516 .5588 .3891 .0877 74 TYR 74 -.3674 -.2907 999.9900 999.9900 .6556 -.0008 .3750 .4974 .4464 .1740 75 ARG 75 -.9440 -2.8571 999.9900 1.0856 -.4506 -.4161 -.2209 .4970 .1979 -.2578 76 SER 76 -.1368 999.9900 -.0289 999.9900 -.3096 -.1584 .1240 -.0050 .0487 -.0713 77 PRO 77 -.4286 999.9900 999.9900 999.9900 .6188 .0951 .5470 .2509 .3743 .2470 78 VAL 78 -4.3409 999.9900 .8662 999.9900 -.2503 -1.2417 -.3570 -.3661 -.3623 -.8896 79 SER 79 -2.2020 999.9900 .3727 999.9900 .5740 -.4184 .2252 .6404 .4674 -.0779 80 ASN 80 -1.7258 -2.7010 999.9900 999.9900 .1585 -1.4228 -.1392 .3110 .1234 -.8193 81 LEU 81 -1.5047 .8847 999.9900 999.9900 .6926 .0242 -1.6339 .4212 -.4351 -.2280 82 ALA 82 -1.7824 999.9900 999.9900 999.9900 .6550 -.5637 -.9930 .5448 -.0960 -.3939 83 GLY 83 -.8286 999.9900 999.9900 999.9900 .6270 -.1008 .4600 .6652 .5740 .2309 84 ALA 84 -.7791 999.9900 999.9900 999.9900 .7881 .0045 .0913 .6757 .4322 .1940 85 VAL 85 -.2674 999.9900 .6672 999.9900 .4426 .2808 -.7733 .6120 .0348 .1362 86 THR 86 .1937 999.9900 .7650 999.9900 .7766 .5784 -.7178 .4146 -.0572 .2864 87 THR 87 .0164 999.9900 -.8810 999.9900 .2056 -.2197 -.0140 .5700 .3267 -.0206 88 MET 88 -.3503 1.0862 999.9900 .9587 -1.2625 .1080 -.3725 .4447 .1042 .0840 89 HIS 89 -.2950 -1.5062 999.9900 999.9900 .3381 -.4877 -1.0487 .5572 -.1119 -.3909 90 VAL 90 -.0288 999.9900 .7395 999.9900 .8778 .5295 -2.7364 .3802 -.9184 -.1535 91 ILE 91 .1597 -.3653 999.9900 999.9900 1.0081 .2675 -1.5097 .1850 -.5211 -.1044 92 ILE 92 -.9289 -2.2551 999.9900 999.9900 .4912 -.8976 -.8419 .5134 -.0513 -.6043 93 GLN 93 -.7185 1.2376 999.9900 1.3059 .5636 .5971 -.5976 .6188 .1120 .4016 94 ALA 94 -1.4499 999.9900 999.9900 999.9900 .6550 -.3974 .2917 .4937 .4095 -.0024 95 PRO 95 .4011 999.9900 999.9900 999.9900 .7281 .5646 .3814 .4914 .4456 .5005 96 VAL 96 -4.3409 999.9900 -1.0788 999.9900 .6025 -1.6057 -.3272 -.0478 -.1642 -1.0385 97 THR 97 -4.2065 999.9900 -.8810 999.9900 .5490 -1.5128 -.4453 .2809 -.0217 -.9406 98 GLU 98 -3.2255 1.1195 999.9900 -1.0323 .7127 -.6064 -.3732 .2113 -.0322 -.4313 99 LYS 99 -.5163 .8596 999.9900 .2495 .8827 .3450 -.8634 .6085 -.0048 .2100 100 GLU 100 -2.5676 -.3559 999.9900 -1.0323 -.3984 -1.0885 .2901 .5592 .4471 -.5841 101 LYS 101 999.9900 1.2989 999.9900 1.3036 999.9900 1.3020 .2333 -.1619 .0075 .7955 Means: -.4586 -.2378 -.0338 .1009 .1055 -.1366 -.0642 .3952 .2031 -.0205 2.00 refined_3