1 MET 1 999.9900 .8879 999.9900 .9587 .7725 .8730 .4770 .5427 .5129 .7278 2 ALA 2 -3.0686 999.9900 999.9900 999.9900 .4999 -1.2843 -.2023 .2329 .0516 -.6345 3 ASP 3 .0267 -.8657 999.9900 999.9900 -.4783 -.4391 -.3667 .6216 .2098 -.2125 4 THR 4 .1421 999.9900 -.8810 999.9900 .4826 -.0854 -.0279 .3017 .1643 .0035 5 GLY 5 -1.4779 999.9900 999.9900 999.9900 .3466 -.5657 -1.8960 .5561 -.5337 -.6178 6 GLU 6 -2.1524 .7809 999.9900 -1.0323 -2.5035 -1.2268 -.4296 .5888 .1645 -.7914 7 VAL 7 .0815 999.9900 -.5532 999.9900 -.0858 -.1858 -1.8996 -.1982 -.9071 -.5311 8 GLN 8 -.4190 -.5630 999.9900 1.3059 -.0576 .0666 -1.9217 .5595 -.4743 -.1827 9 PHE 9 .0766 .5389 999.9900 999.9900 .5949 .4034 -.0469 .5106 .2783 .3348 10 MET 10 -.2520 .5321 999.9900 .9587 .9122 .5377 .0078 .6436 .3787 .4671 11 LYS 11 -.8267 .8340 999.9900 .1140 -2.0338 -.3597 .3930 .5136 .4633 -.1274 12 PRO 12 -.7236 999.9900 999.9900 999.9900 -.6674 -.6955 -.7110 .3641 -.0839 -.4345 13 PHE 13 .0490 -.1460 999.9900 999.9900 .5017 .1349 .4048 .5889 .5122 .2797 14 ILE 14 .1597 .6227 999.9900 999.9900 -1.4322 -.2166 .4511 .3541 .3945 .0311 15 SER 15 .5661 999.9900 -.0289 999.9900 .7151 .4174 .3327 .6430 .5137 .4456 16 GLU 16 1.0761 .7809 999.9900 -1.0323 .5390 .3409 .3148 .5381 .4451 .3694 17 LYS 17 -1.4779 .8596 999.9900 -.4035 -1.4057 -.5662 .2503 .5587 .4302 -.2889 18 SER 18 -.5255 999.9900 .3727 999.9900 -2.5979 -.9169 .2839 .3694 .3338 -.4195 19 SER 19 .7489 999.9900 -.0289 999.9900 .6705 .4635 .5882 .2196 .3732 .4397 20 LYS 20 -3.5196 1.1776 999.9900 1.1353 -.6710 -.1485 .6639 .3425 .4764 .0377 21 SER 21 .2423 999.9900 -.0289 999.9900 -.6377 -.1414 .1801 .3443 .2759 .0200 22 LEU 22 .0762 .8847 999.9900 999.9900 .5293 .4968 -.8484 .4226 -.1070 .2129 23 GLU 23 -.5578 -.5578 999.9900 -1.0323 -.3984 -.6366 -.6131 .5964 .0924 -.4272 24 ILE 24 .2768 .6227 999.9900 999.9900 .4509 .4501 .3212 .4760 .4115 .4295 25 PRO 25 -.2296 999.9900 999.9900 999.9900 .0500 -.0898 .4057 .3467 .3713 .1432 26 LEU 26 .8786 -1.4036 999.9900 999.9900 .7753 .0834 .2820 -.0834 .0688 .0898 27 GLY 27 .9829 999.9900 999.9900 999.9900 .7883 .8856 .6404 .6087 .6228 .7551 28 PHE 28 -.0970 .3244 999.9900 999.9900 -.5721 -.1149 .5696 .4843 .5198 .1418 29 ASN 29 1.0488 -1.2512 999.9900 999.9900 .3587 .0521 .6324 .5645 .5928 .2706 30 GLU 30 .4426 1.1195 999.9900 -1.0323 .2101 .1850 .5490 .6309 .5968 .3200 31 TYR 31 .3338 .5582 999.9900 999.9900 .5127 .4683 .4277 .4102 .4175 .4485 32 PHE 32 -2.5364 -.0709 999.9900 999.9900 -1.5955 -1.4009 .0753 .2280 .1643 -.7799 33 PRO 33 .0120 999.9900 999.9900 999.9900 -.5244 -.2562 -1.6347 .1228 -.6095 -.5061 34 ALA 34 -.3936 999.9900 999.9900 999.9900 -1.0083 -.7009 .3368 .5078 .4366 -.1393 35 PRO 35 .1514 999.9900 999.9900 999.9900 .1827 .1671 .3943 .5859 .5061 .3286 36 PHE 36 -1.3242 .7639 999.9900 999.9900 .5949 .0115 .5759 .5789 .5777 .2379 37 PRO 37 -1.1449 999.9900 999.9900 999.9900 -.1050 -.6250 .4350 .6477 .5591 -.0418 38 ILE 38 -1.9699 -.0177 999.9900 999.9900 .6382 -.4498 .2412 .5825 .4403 -.1051 39 THR 39 .3976 999.9900 -.8810 999.9900 .1092 -.1247 .0604 .6651 .4131 .0702 40 VAL 40 -.0523 999.9900 -.2457 999.9900 -.8010 -.3663 .0659 .1784 .1315 -.1709 41 ASP 41 -.5526 -.3623 999.9900 999.9900 .6587 -.0854 .3770 .4463 .4174 .1134 42 LEU 42 .1006 .8730 999.9900 999.9900 .2713 .4150 -.1461 .3763 .1586 .2950 43 LEU 43 -.1196 -1.8410 999.9900 999.9900 .4504 -.5034 .0488 .3433 .2206 -.2236 44 ASP 44 -.8144 -.5059 999.9900 999.9900 .5431 -.2591 .4535 .0838 .2379 -.0480 45 TYR 45 .3981 .7834 999.9900 999.9900 .6984 .6266 .3049 .3872 .3529 .5144 46 SER 46 -.0963 999.9900 -.7153 999.9900 .1597 -.2173 .5135 .6471 .5914 .1017 47 GLY 47 .1123 999.9900 999.9900 999.9900 .3466 .2294 .4118 .5486 .4878 .3548 48 ARG 48 -.4155 -.2334 999.9900 1.3169 .1299 .4230 .2732 .5946 .4607 .4261 49 SER 49 .0374 999.9900 .6576 999.9900 .1597 .2849 -.1790 .6305 .2932 .2613 50 TRP 50 -.2452 -.0403 999.9900 999.9900 .5918 .1021 -.3183 .4585 .1348 .0893 51 THR 51 -.2319 999.9900 .2916 999.9900 .7246 .2614 -.7217 .5409 .0148 .1207 52 VAL 52 -.5494 999.9900 -1.0788 999.9900 .6959 -.3108 -.6305 .5436 .0544 -.2038 53 ARG 53 -.5160 .8164 999.9900 .1593 -1.7309 -.2224 -.8238 .3620 -.1321 -.2248 54 MET 54 -.2651 .2906 999.9900 1.7963 .0476 .4674 -.2867 .5063 .1759 .3482 55 LYS 55 -.8267 -1.9682 999.9900 .8261 -.3378 -.2961 -1.5012 .2606 -.4735 -.3887 56 LYS 56 -.7885 -.4196 999.9900 -.4035 -2.0338 -.8098 -3.1513 -.3273 -1.5039 -1.0754 57 ARG 57 -1.4318 .8024 999.9900 .1593 .6728 .0724 -.4611 .4778 .0866 .0541 58 GLY 58 -2.2927 999.9900 999.9900 999.9900 -.0291 -1.1609 -1.6493 .6610 -.3658 -.8275 59 GLU 59 -1.0162 .6303 999.9900 -1.0323 -.5746 -.4982 .3974 .3447 .3667 -.2085 60 LYS 60 -.3223 .9683 999.9900 .5368 .2547 .3949 .5165 .5242 .5210 .4307 61 VAL 61 .0815 999.9900 -.0276 999.9900 .2853 .1131 .1500 .5365 .3754 .2051 62 PHE 62 -.2058 .8160 999.9900 999.9900 -2.2412 -.5436 -.1327 .5818 .2841 -.2364 63 LEU 63 -.7094 -1.1113 999.9900 999.9900 -.8739 -.8982 -1.6096 -.2733 -.8301 -.9155 64 THR 64 -4.2065 999.9900 .7650 999.9900 -1.6680 -1.7032 .1070 .1142 .1112 -.9777 65 VAL 65 -1.2071 999.9900 -1.0788 999.9900 -1.8525 -1.3795 .0554 .3980 .2553 -.7370 66 GLY 66 -1.5840 999.9900 999.9900 999.9900 -2.0052 -1.7946 -.0828 .1157 .0275 -.8891 67 TRP 67 .4280 -.3018 999.9900 999.9900 -.1614 -.0117 .4143 .3847 .3971 .1528 68 GLU 68 1.0761 .7809 999.9900 -1.0323 -.1867 .1595 .3442 .5691 .4754 .2585 69 ASN 69 1.1117 -.4625 999.9900 999.9900 .9106 .5199 -.6075 .6175 .1071 .3139 70 PHE 70 .6259 -.1636 999.9900 999.9900 -.9498 -.1625 .4875 .5927 .5489 .1185 71 VAL 71 1.0462 999.9900 -1.0788 999.9900 .7810 .2495 -.1544 .4273 .1849 .2043 72 LYS 72 .6751 .8596 999.9900 .3546 -1.6664 .1155 -.2332 .2758 .0637 .0886 73 ASP 73 .2706 -.7325 999.9900 999.9900 .6587 .0656 .3699 .3985 .3866 .1930 74 ASN 74 .0279 -.3237 999.9900 999.9900 .5588 .0877 .5745 .3304 .4321 .2336 75 ASN 75 -3.4329 -.3237 999.9900 999.9900 .5940 -1.0542 .5155 .1777 .3185 -.4939 76 LEU 76 -1.3472 -2.9612 999.9900 999.9900 .3346 -1.3246 .0786 .1483 .1192 -.7494 77 GLU 77 -2.1524 -.3402 999.9900 1.1588 -1.0906 -.6061 .5036 .1377 .2901 -.2972 78 ASP 78 -1.1493 -3.7306 999.9900 999.9900 -.3974 -1.7591 .2672 .6074 .4656 -.8806 79 GLY 79 -2.4582 999.9900 999.9900 999.9900 -.1733 -1.3158 .4082 .4719 .4436 -.4379 80 LYS 80 -.8956 1.1488 999.9900 .8769 .7460 .5506 .3794 .5452 .4761 .5254 81 TYR 81 .3981 .2608 999.9900 999.9900 .5127 .3905 -.3883 .3595 .0479 .2286 82 LEU 82 -.3571 .8730 999.9900 999.9900 -2.0927 -.5256 -.2694 .5707 .2207 -.2551 83 GLN 83 -.1803 -.2368 999.9900 1.3059 .6605 .3873 -2.0078 -.7143 -1.2532 -.1955 84 PHE 84 -.2255 .1033 999.9900 999.9900 -.0075 -.0432 -1.3842 .5272 -.2692 -.1973 85 ILE 85 .0718 -.0414 999.9900 999.9900 .2717 .1007 -.4397 .3987 .0493 .0522 86 TYR 86 -.0287 -1.5559 999.9900 999.9900 .3421 -.4142 .3823 .5271 .4668 -.0666 87 ASP 87 .0771 -.5059 999.9900 999.9900 .5431 .0381 .2434 -.1023 .0417 .0511 88 ARG 88 -1.3837 -1.7413 999.9900 .1593 .7064 -.4200 .0114 -.0859 -.0454 -.3106 89 ASP 89 -2.3854 -1.0010 999.9900 999.9900 .1786 -1.0693 -.3001 -.1968 -.2398 -.7409 90 ARG 90 -.7709 -.3921 999.9900 .1593 .7064 -.0276 .2672 .5578 .4367 .0981 91 THR 91 .1937 999.9900 -.2947 999.9900 .6695 .1895 .3246 .1501 .2228 .2087 92 PHE 92 -.0017 .5589 999.9900 999.9900 -.0075 .1833 .0335 .6641 .4013 .2495 93 TYR 93 .2641 .5582 999.9900 999.9900 .4594 .4273 .4148 .6151 .5316 .4623 94 VAL 94 .4077 999.9900 .2799 999.9900 .2505 .3127 .2463 .6645 .4903 .3698 95 ILE 95 .1597 -3.0500 999.9900 999.9900 -.4906 -1.1270 -.2669 .1277 -.0367 -.7040 96 ILE 96 -.0022 -3.0500 999.9900 999.9900 -.8571 -1.3031 -.2964 .5773 .2133 -.7257 97 TYR 97 -.9465 .8258 999.9900 999.9900 .3421 .0738 -.5260 .5425 .0973 .0476 98 GLY 98 -1.4779 999.9900 999.9900 999.9900 .3466 -.5657 -.1401 .5441 .2400 -.1818 99 HIS 99 -2.5191 .4861 999.9900 999.9900 .2322 -.6003 -.1038 .5667 .2873 -.2676 100 ASN 100 -2.0408 .2165 999.9900 999.9900 .3587 -.4885 .2302 .2483 .2408 -.1974 101 MET 101 -2.6662 .5321 999.9900 .9587 .4206 -.1887 -.2000 -.3092 -.2637 -.2107 102 CYS 102 999.9900 999.9900 1.2918 999.9900 999.9900 1.2918 .2938 .4359 .3750 .6739 Means: -.5223 -.1130 -.1717 .3136 -.0940 -.1846 -.0849 .3894 .1909 -.0553 2.00 refined_5