1 GLU 1 999.9900 -.6497 999.9900 -1.0323 .4526 -.4098 .2058 .2640 .2376 -.1519 2 ALA 2 -3.4646 999.9900 999.9900 999.9900 .4012 -1.5317 -.2069 .0997 -.0280 -.7927 3 GLU 3 -1.9801 -.4402 999.9900 -1.0323 .1264 -.8315 -.0415 .3829 .2061 -.4975 4 VAL 4 -1.4563 999.9900 .8055 999.9900 .7810 .0434 -1.6316 .2942 -.5082 -.2414 5 HIS 5 -.2420 -.1263 999.9900 999.9900 -1.0138 -.4607 .2879 .1145 .1868 -.1959 6 ASN 6 -.6487 -1.0148 999.9900 999.9900 -.2632 -.6422 -.2925 .4256 .1264 -.3587 7 GLN 7 -1.7386 1.0195 999.9900 1.3059 -.5521 .0087 .1953 -.1210 .0108 .0182 8 LEU 8 .0762 -2.9612 999.9900 999.9900 .4774 -.8025 .1529 .1061 .1256 -.4297 9 GLU 9 -.4325 1.1195 999.9900 -1.0323 .0339 -.0779 -.5387 .4889 .0607 -.0602 10 ILE 10 .3059 .6227 999.9900 999.9900 -.8571 .0238 -.2824 .5778 .2194 .0734 11 LYS 11 -.2345 .1550 999.9900 .9771 -.4892 .2771 -.1610 .4511 .1961 .2394 12 PHE 12 -.2560 .8396 999.9900 999.9900 .0736 .2191 .0538 .5443 .3399 .2511 13 ARG 13 -.6502 .7037 999.9900 .1593 -1.3564 -.1969 .1693 .3110 .2519 -.0720 14 LEU 14 -1.4412 .2345 999.9900 999.9900 -.6084 -.6050 .4887 .4474 .4646 -.1758 15 THR 15 .1314 999.9900 -.8810 999.9900 -.6102 -.4533 .6271 .4126 .5020 -.0640 16 ASP 16 .1806 -.9533 999.9900 999.9900 .6856 -.0290 .5959 .5106 .5462 .2039 17 GLY 17 1.1139 999.9900 999.9900 999.9900 .8897 1.0018 .1856 .6374 .4366 .7066 18 SER 18 -.2118 999.9900 -.0289 999.9900 .1597 -.0270 -.3386 .4939 .1471 .0149 19 ASP 19 -.7969 -3.1847 999.9900 999.9900 .7118 -1.0899 -.4077 .3485 .0335 -.6658 20 ILE 20 -.4035 .6227 999.9900 999.9900 .4509 .2234 .4266 .0960 .2337 .2385 21 GLY 21 -1.3026 999.9900 999.9900 999.9900 .0351 -.6337 .5017 .4066 .4489 -.0898 22 PRO 22 .6201 999.9900 999.9900 999.9900 .2426 .4314 -.1690 .3867 .1552 .2701 23 LYS 23 -.2799 .8596 999.9900 -.4035 .5595 .0664 -.2316 .1985 .0193 .0427 24 ALA 24 -.7342 999.9900 999.9900 999.9900 .3365 -.1988 .1849 .5965 .4250 .0959 25 PHE 25 -.4041 .5589 999.9900 999.9900 -2.2412 -.6954 -.1066 -.0900 -.0969 -.4566 26 PRO 26 .4197 999.9900 999.9900 999.9900 .2426 .3312 .6355 .5483 .5846 .4615 27 ASP 27 .2251 -1.3328 999.9900 999.9900 -.4783 -.5286 .4240 .3891 .4036 -.1546 28 ALA 28 -.4579 999.9900 999.9900 999.9900 .8152 .1787 .5166 .5977 .5639 .3679 29 THR 29 .0286 999.9900 .2916 999.9900 .7246 .3483 .4493 .4779 .4660 .3944 30 THR 30 -.1761 999.9900 -.2947 999.9900 -.1184 -.1964 -.0321 .7001 .3950 .0158 31 VAL 31 -.2252 999.9900 .5873 999.9900 -.4490 -.0290 .5373 .5234 .5292 .1948 32 SER 32 .9076 999.9900 -.7153 999.9900 .5740 .2554 .2687 .5623 .4400 .3194 33 ALA 33 .2107 999.9900 999.9900 999.9900 -.2694 -.0294 .6246 .6835 .6590 .3124 34 LEU 34 1.1349 .5315 999.9900 999.9900 -.4635 .4010 .0100 .0500 .0334 .2526 35 LYS 35 .8536 1.1634 999.9900 .2868 -.4892 .4203 .4771 .4578 .4658 .4337 36 GLU 36 .8604 .5701 999.9900 -1.0323 .2865 .1712 .5205 .5318 .5271 .2895 37 THR 37 1.1372 999.9900 .4804 999.9900 .5490 .7222 .6284 .5752 .5974 .6741 38 VAL 38 .9834 999.9900 .7395 999.9900 .6503 .7911 -.0290 .6230 .3513 .5934 39 ILE 39 .0556 .2838 999.9900 999.9900 .7045 .3480 .2020 .6418 .4585 .3775 40 SER 40 .0652 999.9900 -.7153 999.9900 -.9994 -.5499 .2977 .5626 .4522 -.1579 41 GLU 41 -.6642 -1.1891 999.9900 -1.0323 .4526 -.6082 -.1734 .4827 .2093 -.3539 42 TRP 42 -.2197 .0906 999.9900 999.9900 -.9146 -.3479 .3575 -.0657 .1106 -.1504 43 PRO 43 -3.3827 999.9900 999.9900 999.9900 .8563 -1.2632 -.2266 .2364 .0435 -.6292 44 ARG 44 .3315 -.4122 999.9900 .5548 -.4506 .1157 .4001 .3145 .3502 .1847 45 GLU 45 -.3012 1.0525 999.9900 .3501 .4526 .3885 .2987 .3326 .3185 .3642 46 LYS 46 -.6540 .8340 999.9900 .3546 -2.0338 -.2289 -.0505 .5430 .2957 -.0931 47 GLU 47 -1.3476 -.5578 999.9900 -1.0323 .7127 -.5563 -.4080 .1706 -.0704 -.4104 48 ASN 48 -.2390 .3778 999.9900 999.9900 -.4633 -.1082 -.3051 .3746 .0914 -.0510 49 GLY 49 -.4622 999.9900 999.9900 999.9900 -.6865 -.5743 .2197 .2241 .2222 -.1762 50 PRO 50 -.4724 999.9900 999.9900 999.9900 .4496 -.0114 .4208 .6163 .5349 .2536 51 LYS 51 -3.5196 .7020 999.9900 1.0942 .0060 -.1246 .2100 .6308 .4555 .0311 52 THR 52 -.5003 999.9900 .4804 999.9900 .2504 .0768 -.3568 .1802 -.0435 .0108 53 VAL 53 -.8511 999.9900 .1416 999.9900 -.5257 -.4117 .3244 -.4621 -.1344 -.2746 54 LYS 54 .8536 1.1488 999.9900 .5131 -.6710 .4715 .5287 .6147 .5789 .5002 55 GLU 55 -.9196 -1.1891 999.9900 -1.0323 -1.2865 -1.1069 .0355 -.9848 -.5597 -.8961 56 VAL 56 -.0288 999.9900 -1.0788 999.9900 .8960 -.0705 .3254 .1897 .2463 .0607 57 LYS 57 -.2075 .2165 999.9900 1.0171 .5850 .5256 .5393 .6390 .5975 .5438 58 LEU 58 .0762 -1.8410 999.9900 999.9900 .6258 -.3797 .2733 .4868 .3978 -.0758 59 ILE 59 .0187 -.9795 999.9900 999.9900 -.0740 -.3450 .2598 .2807 .2720 -.0989 60 SER 60 -.7180 999.9900 .3727 999.9900 .7781 .1443 .4785 .5371 .5127 .2897 61 ALA 61 -1.7252 999.9900 999.9900 999.9900 .6550 -.5351 .4426 .5604 .5113 -.0168 62 GLY 62 .8709 999.9900 999.9900 999.9900 .0351 .4530 .5767 .6651 .6258 .5370 63 LYS 63 -.3161 -1.9682 999.9900 -.0770 -.2082 -.5293 -.1331 .6165 .3042 -.3090 64 VAL 64 -.3682 999.9900 -1.0788 999.9900 .3189 -.3760 -.0600 .5241 .2807 -.1328 65 LEU 65 -.1775 -1.9980 999.9900 999.9900 -.5333 -.9030 .1963 .6769 .4767 -.3671 66 GLU 66 -.5863 -.6497 999.9900 -1.0323 -1.2865 -.8887 .6130 .5552 .5793 -.3978 67 ASN 67 .6639 -2.0766 999.9900 999.9900 .9106 -.1674 .2831 .4988 .4089 .0560 68 SER 68 -.3100 999.9900 .3727 999.9900 .6705 .2444 .3711 .5976 .5032 .3404 69 LYS 69 -1.2016 .1761 999.9900 1.0822 -.3378 .1602 -.4009 .6181 .1935 .1455 70 THR 70 -.4045 999.9900 -.8810 999.9900 -.3332 -.5396 -.2510 .3132 .0781 -.3113 71 VAL 71 1.0462 999.9900 .8055 999.9900 .4426 .7647 .6123 .3054 .4333 .6424 72 LYS 72 1.0429 .8340 999.9900 1.5344 -.6710 .8550 .6471 .1250 .3425 .7210 73 ASP 73 1.1285 -.7325 999.9900 999.9900 .2628 .2196 .5659 .6607 .6212 .3771 74 TYR 74 -.3674 -.3337 999.9900 999.9900 .0463 -.2183 .1204 .4702 .3244 -.0128 75 ARG 75 -.4840 -2.8571 999.9900 .1593 .4407 -.5164 -1.4645 .4789 -.3308 -.5096 76 SER 76 -.2386 999.9900 -.7153 999.9900 .1597 -.2647 -.4638 -.0750 -.2370 -.2666 77 PRO 77 -1.5515 999.9900 999.9900 999.9900 -.8366 -1.1940 .4589 .3097 .3719 -.4048 78 VAL 78 -4.3409 999.9900 -1.0788 999.9900 .3189 -1.7003 -.1941 -1.4309 -.9155 -1.3452 79 SER 79 -1.6374 999.9900 -.7153 999.9900 -.0193 -.7907 -.4868 .3367 -.0064 -.5044 80 ASN 80 -.1778 -1.0148 999.9900 999.9900 .3587 -.2780 .2605 .2143 .2336 -.0718 81 LEU 81 -1.2495 .8730 999.9900 999.9900 .1683 -.0694 -2.2265 .3622 -.7164 -.4145 82 ALA 82 -1.4845 999.9900 999.9900 999.9900 -1.0083 -1.2464 -.6098 .4459 .0060 -.6642 83 GLY 83 -1.3427 999.9900 999.9900 999.9900 -1.1231 -1.2329 .0186 .0181 .0184 -.6072 84 ALA 84 -1.1160 999.9900 999.9900 999.9900 .7881 -.1639 -.9202 .1661 -.2865 -.2705 85 VAL 85 -.1473 999.9900 -.2457 999.9900 -.9137 -.4356 -.1021 .3620 .1686 -.2094 86 THR 86 -.4672 999.9900 .8779 999.9900 -.7236 -.1043 -.5461 .3958 .0033 -.0926 87 THR 87 .1937 999.9900 .7650 999.9900 -.2561 .2342 -.3280 .5238 .1689 .1797 88 MET 88 -.3657 1.0862 999.9900 .9587 .3104 .4974 -.6063 .4289 -.0024 .3020 89 HIS 89 -.5497 -.0314 999.9900 999.9900 .5967 .0052 -1.2702 .5464 -.2105 -.1417 90 VAL 90 .3116 999.9900 -.0276 999.9900 .8960 .3934 -2.1472 .5386 -.5805 -.0857 91 ILE 91 -.0022 .6122 999.9900 999.9900 -.4906 .0398 -1.9068 .3333 -.6001 -.2908 92 ILE 92 -.4647 -.0177 999.9900 999.9900 -.7199 -.4008 -1.3920 .6519 -.1997 -.3885 93 GLN 93 -.6030 -.0698 999.9900 1.3059 .0346 .1669 -2.3791 .2761 -.8302 -.2392 94 ALA 94 -.7199 999.9900 999.9900 999.9900 -1.0083 -.8641 .2147 .4274 .3388 -.2715 95 PRO 95 -.0828 999.9900 999.9900 999.9900 -.4005 -.2416 -.9207 -.0072 -.3878 -.3528 96 VAL 96 -4.3409 999.9900 .3968 999.9900 -.1923 -1.3788 -.2752 .2971 .0586 -.8229 97 THR 97 -3.0201 999.9900 -.2947 999.9900 -.8522 -1.3890 -1.5079 .0735 -.5854 -1.1203 98 GLU 98 -.4857 .7809 999.9900 -1.0323 .4526 -.0711 .1485 .3619 .2729 .0376 99 LYS 99 -3.5196 .7568 999.9900 -.0397 .4783 -.4728 .3749 -.1473 .0702 -.3052 100 GLU 100 -1.0793 1.0525 999.9900 -1.0323 .2491 -.2025 .1693 .5369 .3837 -.0173 101 LYS 101 999.9900 -2.9005 999.9900 .8261 999.9900 -.4161 -.5758 -1.0083 -.8230 -.5665 Means: -.5162 -.2110 -.0605 .2199 -.0466 -.1825 -.0684 .3444 .1718 -.0604 2.00 refined_8