1 MET 1 999.9900 .5321 999.9900 .9587 .6113 .7007 .2605 .6491 .4725 .6023 2 GLY 2 -1.3026 999.9900 999.9900 999.9900 .8277 -.2374 .1869 .5184 .3711 .0576 3 HIS 3 -3.0884 1.1349 999.9900 999.9900 .2322 -.5738 -.3248 .2477 .0092 -.3597 4 HIS 4 -1.0475 -.8163 999.9900 999.9900 .5967 -.4224 -.2184 .5484 .2289 -.1874 5 HIS 5 -.7145 .3416 999.9900 999.9900 .5967 .0746 .1962 .3274 .2727 .1495 6 HIS 6 -.1922 .2436 999.9900 999.9900 -1.0138 -.3208 .0643 .5035 .3205 -.0789 7 HIS 7 -.1922 -.7214 999.9900 999.9900 .6686 -.0817 -.5394 .2005 -.1078 -.1168 8 HIS 8 -.2420 -1.7284 999.9900 999.9900 .5967 -.4579 -.3893 .4227 .0844 -.2681 9 LEU 9 -1.0430 -1.4996 999.9900 999.9900 .7753 -.5891 -.4154 .4191 .0714 -.3527 10 GLU 10 -1.4314 -2.8418 999.9900 -1.0323 .0339 -1.3179 -.6348 .1408 -.1824 -.9609 11 MET 11 -1.2959 .8879 999.9900 .9587 .0476 .1496 .2281 .6119 .4520 .2397 12 ALA 12 -3.4646 999.9900 999.9900 999.9900 -1.1070 -2.2858 -.4042 .2513 -.0218 -1.1811 13 SER 13 -.7578 999.9900 .8786 999.9900 -1.3611 -.4134 .0402 .3538 .2231 -.1693 14 GLU 14 -3.2255 .8225 999.9900 -1.0323 .6899 -.6864 .2000 .1439 .1673 -.4002 15 GLU 15 -3.2255 -.2670 999.9900 .3501 -2.5035 -1.4115 -.1979 .5465 .2363 -.8829 16 GLY 16 1.0529 999.9900 999.9900 999.9900 .8897 .9713 -.9751 .5488 -.1285 .3791 17 GLN 17 -.4424 -2.6982 999.9900 1.3059 .5636 -.3178 -2.0789 -.4691 -1.1399 -.6365 18 VAL 18 .5686 999.9900 .8662 999.9900 -.8010 .2113 .0025 .1276 .0755 .1528 19 ILE 19 -.1621 .6227 999.9900 999.9900 .3195 .2600 -.1447 .1745 .0415 .1620 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .6708 -.3896 -.3817 .5987 .1902 -.1405 21 CYS 21 .1379 999.9900 .1296 999.9900 .5249 .2641 -.1472 .5059 .2338 .2302 22 HIS 22 -.4447 1.3140 999.9900 999.9900 1.0097 .6263 .4350 .5617 .5089 .5751 23 THR 23 .3976 999.9900 .4804 999.9900 .9813 .6197 .4037 .5943 .5149 .5714 24 VAL 24 .3707 999.9900 -1.0788 999.9900 .8960 .0626 .5357 .5875 .5659 .2622 25 GLU 25 .1885 .6046 999.9900 -1.0323 .3568 .0294 .5040 .6223 .5730 .2073 26 THR 26 1.2375 999.9900 1.0667 999.9900 -.1848 .7065 .5883 .5137 .5448 .6443 27 TRP 27 .3500 .0052 999.9900 999.9900 .7198 .3583 .5598 .4989 .5243 .4267 28 ASN 28 1.1272 .1235 999.9900 999.9900 .9106 .7204 .3921 .5656 .4933 .6238 29 GLU 29 .7157 -.4584 999.9900 -1.0323 .5390 -.0590 .5772 .3943 .4705 .1226 30 GLN 30 .9732 .9979 999.9900 1.3059 .1188 .8490 -.8609 .6179 .0017 .5255 31 LEU 31 1.1349 .8847 999.9900 999.9900 -.2790 .5802 -1.3647 .6637 -.1815 .2079 32 GLN 32 .8469 -2.6982 999.9900 1.3059 .6605 .0288 .1510 .3870 .2887 .1089 33 LYS 33 .9451 .8596 999.9900 .8043 .6340 .8095 .5438 .5564 .5512 .7354 34 ALA 34 .6496 999.9900 999.9900 999.9900 .4617 .5557 .6294 .6888 .6641 .6074 35 ASN 35 .2867 -.2034 999.9900 999.9900 .8079 .2971 .4856 .1917 .3142 .3137 36 GLU 36 .8604 .6046 999.9900 -1.0323 .0339 .1167 .5228 .5216 .5221 .2518 37 SER 37 .1178 999.9900 .8786 999.9900 .7576 .5847 -.0737 .6023 .3207 .4565 38 LYS 38 -.9887 .5334 999.9900 .7261 .0060 .2006 -.1543 -.1317 -.1412 .1024 39 THR 39 -.6474 999.9900 -.8810 999.9900 .1092 -.4730 -.6863 .3892 -.0589 -.3432 40 LEU 40 -.3855 -1.8410 999.9900 999.9900 -.8739 -1.0335 -.4785 -.0085 -.2043 -.7175 41 VAL 41 .0764 999.9900 -1.0788 999.9900 -.2503 -.4175 -.0765 .4785 .2472 -.1701 42 VAL 42 .3758 999.9900 .8662 999.9900 -.8010 .1470 .0302 .5213 .3167 .1985 43 VAL 43 .5686 999.9900 -.0276 999.9900 -.3781 .0543 -.1286 .6431 .3215 .1355 44 ASP 44 -.3726 -.7152 999.9900 999.9900 -.1266 -.4048 -.1862 .5600 .2491 -.1681 45 PHE 45 -.2457 .1033 999.9900 999.9900 -1.5955 -.5793 -1.1236 .4287 -.2181 -.4865 46 THR 46 -.8088 999.9900 -.8810 999.9900 .6112 -.3595 -.5404 .3018 -.0491 -.2634 47 ALA 47 -.7688 999.9900 999.9900 999.9900 .5367 -.1161 -.0834 .6029 .3170 .0719 48 SER 48 .8760 999.9900 -.0289 999.9900 .7982 .5484 .5106 .5373 .5262 .5386 49 TRP 49 -1.1250 -.3018 999.9900 999.9900 .4467 -.3267 .1496 .5644 .3916 -.0532 50 CYS 50 .2247 -.7874 999.9900 .2382 -1.7809 -.5264 .6772 .5935 .6284 -.1391 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .7883 -1.3491 .4087 -.0807 .1368 -.5925 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4949 .5560 .3068 .4002 .3613 .4548 53 CYS 53 1.4696 -2.0054 999.9900 .2382 .9108 .1533 .2913 .4766 .3994 .2302 54 ARG 54 .8469 .8024 999.9900 .6901 .7064 .7472 .5286 .5096 .5175 .6820 55 PHE 55 .0766 .8308 999.9900 999.9900 -1.2178 -.1035 .4048 .6066 .5225 .1402 56 ILE 56 -1.4952 -1.0280 999.9900 999.9900 .3195 -.7345 .1701 .5572 .3959 -.2953 57 ALA 57 .6648 999.9900 999.9900 999.9900 .4999 .5823 -.6292 -.3835 -.4859 .0380 58 PRO 58 .6171 999.9900 999.9900 999.9900 .4496 .5334 .5580 .5995 .5822 .5561 59 PHE 59 .1779 .4845 999.9900 999.9900 .3981 .3535 .3838 .4606 .4286 .3810 60 PHE 60 .6090 .4845 999.9900 999.9900 -.7419 .1172 .6282 .4019 .4962 .2763 61 ALA 61 .5364 999.9900 999.9900 999.9900 .0817 .3091 .5318 .6056 .5748 .4389 62 ASP 62 .9921 -.4801 999.9900 999.9900 -.6624 -.0501 .1943 .2380 .2198 .0564 63 LEU 63 .8786 .8847 999.9900 999.9900 .7348 .8327 .3697 .4206 .3994 .6577 64 ALA 64 .8001 999.9900 999.9900 999.9900 .3801 .5901 .6761 .6381 .6539 .6236 65 LYS 65 .6780 1.1488 999.9900 .2495 -1.2036 .2245 .3710 .5667 .4851 .2943 66 LYS 66 -.6960 .9683 999.9900 .8416 -.2082 .3495 .3388 .3048 .3190 .3416 67 LEU 67 -2.0123 -1.4996 999.9900 999.9900 .4774 -1.0115 .2467 .4156 .3452 -.4744 68 PRO 68 -.8358 999.9900 999.9900 999.9900 .7618 -.0370 .6715 .6495 .6587 .3118 69 ASN 69 .0279 -1.5725 999.9900 999.9900 .1585 -.4620 -.2965 .5835 .2169 -.2198 70 VAL 70 -.1817 999.9900 .4980 999.9900 .3827 .2330 -.7490 .6260 .0531 .1152 71 LEU 71 -.1775 -2.3037 999.9900 999.9900 .3346 -.7155 -.3146 .1687 -.0327 -.4585 72 PHE 72 .0966 .5589 999.9900 999.9900 -.0075 .2160 -.7240 .4956 -.0125 .0839 73 LEU 73 -.6392 .3561 999.9900 999.9900 .4774 .0648 -.7455 .4909 -.0243 -.0121 74 LYS 74 -.4529 -2.9005 999.9900 -.4035 .4783 -.7364 -.9969 .2937 -.2441 -.6265 75 VAL 75 .4077 999.9900 1.1129 999.9900 .2853 .6020 -.0393 .6546 .3655 .4843 76 ASP 76 -.1054 -2.4630 999.9900 999.9900 -.3974 -.9886 -.8371 .4410 -.0916 -.6724 77 THR 77 -.3004 999.9900 .2916 999.9900 -.0562 -.0217 .2068 .2484 .2311 .0781 78 ASP 78 -.2299 -.5059 999.9900 999.9900 .5431 -.0642 -.0050 .2554 .1469 .0115 79 GLU 79 -.2011 1.0212 999.9900 -1.0323 .6899 .1194 -.4939 .2702 -.0482 .0423 80 LEU 80 -2.3066 -1.4996 999.9900 999.9900 -1.8015 -1.8692 -.1777 .5030 .2193 -1.0565 81 LYS 81 .8536 .5334 999.9900 .9771 .8827 .8448 .5930 .5914 .5921 .7726 82 SER 82 .7489 999.9900 .8786 999.9900 .3088 .6454 .5009 .5478 .5283 .5970 83 VAL 83 .7260 999.9900 .6672 999.9900 .5776 .6570 .6503 .5890 .6145 .6420 84 ALA 84 .6648 999.9900 999.9900 999.9900 .6390 .6519 .6227 .6409 .6333 .6419 85 SER 85 1.0911 999.9900 -.0289 999.9900 .5740 .5454 .5088 .6164 .5716 .5523 86 ASP 86 1.3227 -1.4542 999.9900 999.9900 .8104 .2263 .3509 .6513 .5262 .3362 87 TRP 87 -.7928 .9281 999.9900 999.9900 .7198 .2850 .4062 .6570 .5525 .3837 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .5367 -.5943 .3023 .5518 .4478 -.0836 89 ILE 89 -.9289 -.0414 999.9900 999.9900 -.4906 -.4870 -.1251 .6204 .3098 -.1931 90 GLN 90 -2.2003 .6267 999.9900 1.3059 -.5521 -.2049 .4436 .5167 .4862 .0234 91 ALA 91 -1.1448 999.9900 999.9900 999.9900 -1.8670 -1.5059 -.2662 .4666 .1612 -.7029 92 MET 92 -.3815 .8879 999.9900 2.2863 -1.9874 .2013 .5768 .2116 .3638 .2656 93 PRO 93 -2.4417 999.9900 999.9900 999.9900 .2426 -1.0996 -.1438 .6469 .3175 -.4240 94 THR 94 .4874 999.9900 .7650 999.9900 .4476 .5666 -.2954 .6272 .2428 .4063 95 PHE 95 -.2457 .5589 999.9900 999.9900 .2172 .1768 -2.4982 .4181 -.7970 -.3099 96 MET 96 -.3206 .5321 999.9900 .9587 .3104 .3702 -1.3537 .4789 -.2847 .1010 97 PHE 97 -.2255 .5510 999.9900 999.9900 .2815 .2023 -2.0894 .3901 -.6430 -.2185 98 LEU 98 -.9033 -2.9612 999.9900 999.9900 .1683 -1.2320 -1.6564 .2169 -.5636 -1.0271 99 LYS 99 -.6960 .4325 999.9900 .1731 .1791 .0523 -.0002 .5006 .2920 .1089 100 GLU 100 -1.5287 1.1195 999.9900 .3501 .6424 .1458 .6227 .3250 .4490 .2552 101 GLY 101 .8709 999.9900 999.9900 999.9900 .5069 .6889 .6518 .6274 .6382 .6642 102 LYS 102 -.1867 1.2989 999.9900 1.3578 -1.2036 .5249 .5602 .6033 .5853 .5411 103 ILE 103 -.8418 .2838 999.9900 999.9900 .4912 -.0223 .5729 .5856 .5803 .2183 104 LEU 104 -2.1729 .8730 999.9900 999.9900 .3346 -.3218 .3095 .6456 .5056 -.0021 105 ASP 105 -.7005 -1.2611 999.9900 999.9900 -.3226 -.7614 -.0510 .4437 .2376 -.3783 106 LYS 106 -.2455 -1.8181 999.9900 .4996 .6340 -.0861 -.4494 .2507 -.0410 -.0899 107 VAL 107 .3894 999.9900 .5873 999.9900 .7810 .5859 .0448 .5354 .3310 .4676 108 VAL 108 .5332 999.9900 -1.0788 999.9900 .6503 .0349 .0101 .5267 .3115 .1283 109 GLY 109 -1.0990 999.9900 999.9900 999.9900 -.9224 -1.0107 -.3225 .6030 .1917 -.4352 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -1.8670 -1.6584 -.9015 .5835 -.0353 -.9087 111 LYS 111 -.3609 .3935 999.9900 -.4035 -2.0338 -.5617 -1.1033 -.2856 -.6263 -.5996 112 LYS 112 .9451 .8596 999.9900 .2495 .0525 .4713 .5184 .6420 .5905 .5024 113 ASP 113 1.1285 -.5059 999.9900 999.9900 .6310 .4179 .4747 .5999 .5477 .4656 114 GLU 114 .8733 -.3719 999.9900 -1.0323 .5390 .0020 .4281 .6288 .5452 .1775 115 LEU 115 .2902 -.0082 999.9900 999.9900 .4774 .2532 .0173 .6073 .3615 .2768 116 GLN 116 .9732 -.7562 999.9900 1.3059 .2680 .4477 .5584 -.0250 .2181 .3874 117 SER 117 1.1864 999.9900 -.7153 999.9900 .5740 .3483 .5333 .6400 .5955 .4437 118 THR 118 .7717 999.9900 .6346 999.9900 -.0562 .4500 .4179 .5665 .5046 .4669 119 ILE 119 1.0115 .8778 999.9900 999.9900 -.1449 .5815 .4294 .6142 .5372 .5576 120 ALA 120 .8001 999.9900 999.9900 999.9900 -1.1070 -.1535 .5830 .6428 .6179 .2297 121 LYS 121 1.2214 .8596 999.9900 .7677 -.0430 .7147 .2049 .2068 .2060 .5693 122 HIS 122 .2028 .5385 999.9900 999.9900 .4328 .3914 .6047 .4978 .5424 .4553 123 LEU 123 -1.4617 .5315 999.9900 999.9900 .7348 -.0651 -1.5202 .3924 -.4045 -.2646 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.4681 -.3137 -.3798 -.3909 Means: -.1932 -.1560 .2001 .4065 .1064 .0022 -.0245 .4453 .2490 .0820 2.00 refined_9