1 MET 1 999.9900 .8879 999.9900 .9587 .6113 .8193 .5374 .6376 .5920 .7266 2 ALA 2 -.6837 999.9900 999.9900 999.9900 .7881 .0522 .2860 .6748 .5128 .2663 3 ASP 3 -.6569 -1.7735 999.9900 999.9900 .7866 -.5479 -.7717 .4910 -.0351 -.3849 4 THR 4 -3.2663 999.9900 .2916 999.9900 .6695 -.7684 .3273 .3987 .3689 -.3158 5 GLY 5 -1.3427 999.9900 999.9900 999.9900 .0351 -.6538 -.8522 .6721 -.0054 -.3719 6 GLU 6 -1.6894 -.4402 999.9900 -1.0323 .0339 -.7820 -.3235 .2905 .0346 -.5268 7 VAL 7 -.3909 999.9900 -1.0788 999.9900 .5258 -.3146 -.7798 .5828 .0151 -.2282 8 GLN 8 -.4424 -.6527 999.9900 1.3059 .9038 .2786 -1.1823 .4605 -.2240 .0655 9 PHE 9 .2406 .5902 999.9900 999.9900 -.0962 .2448 .1198 .4251 .2979 .2559 10 MET 10 -.2520 .6585 999.9900 .9587 -.8385 .1317 .2771 .5585 .4413 .2271 11 LYS 11 -.6145 1.2989 999.9900 -.0397 -2.6618 -.4114 .2776 -.0629 .0790 -.2632 12 PRO 12 -.7236 999.9900 999.9900 999.9900 -.6674 -.6955 -1.8982 .0200 -.7793 -.8173 13 PHE 13 -.0400 -.4925 999.9900 999.9900 -.0962 -.2096 -.2940 -.1308 -.1988 -.2107 14 ILE 14 -.0022 -.0177 999.9900 999.9900 -1.7278 -.5826 .0914 .4288 .2882 -.2455 15 SER 15 -.6212 999.9900 -.7153 999.9900 .3425 -.3314 .4896 .2050 .3236 -.0599 16 GLU 16 .6833 .8332 999.9900 -1.0323 .3568 .2102 .5186 .6270 .5818 .3311 17 LYS 17 -2.0221 -2.1617 999.9900 1.0897 -2.0338 -.8076 .4540 .1886 .2992 -.4851 18 SER 18 .6370 999.9900 .3727 999.9900 .5991 .5363 .2989 .6049 .4774 .5025 19 SER 19 .6980 999.9900 .3727 999.9900 .5740 .5482 .2875 .5342 .4314 .4933 20 LYS 20 -2.1934 1.0637 999.9900 .8043 -1.4057 -.1854 .3767 .5290 .4655 -.0030 21 SER 21 .0280 999.9900 -.0289 999.9900 -.7427 -.2479 .1087 .4548 .3106 -.0360 22 LEU 22 -.2787 -2.3037 999.9900 999.9900 -.1723 -.9182 -.3581 .0292 -.1322 -.6167 23 GLU 23 -.9070 -1.5476 999.9900 -1.0323 .0339 -.8633 .0227 -.3567 -.1986 -.6312 24 ILE 24 -.2299 .6122 999.9900 999.9900 -.1449 .0791 .3745 .4329 .4085 .2089 25 PRO 25 .1313 999.9900 999.9900 999.9900 .7281 .4297 .6531 .4303 .5231 .4857 26 LEU 26 .8786 .8730 999.9900 999.9900 .8331 .8616 .5599 .5898 .5773 .7469 27 GLY 27 .5723 999.9900 999.9900 999.9900 .7185 .6454 .5718 .7011 .6436 .6409 28 PHE 28 .0766 -.4306 999.9900 999.9900 -.5721 -.3087 .5258 .3916 .4475 -.0018 29 ASN 29 .6639 -.3237 999.9900 999.9900 -.1777 .0542 .5444 .5361 .5396 .2486 30 GLU 30 .0468 .6653 999.9900 .3501 .4526 .3787 .1010 .6499 .4212 .3776 31 TYR 31 -.0083 .8376 999.9900 999.9900 .5630 .4641 .5494 .5190 .5317 .4921 32 PHE 32 -.1866 .5589 999.9900 999.9900 .7573 .3766 .6375 .5711 .5988 .4677 33 PRO 33 -.2966 999.9900 999.9900 999.9900 .7618 .2326 .3809 .3709 .3751 .3043 34 ALA 34 .3637 999.9900 999.9900 999.9900 -.3587 .0025 -1.1534 -.0749 -.5243 -.3058 35 PRO 35 -1.0642 999.9900 999.9900 999.9900 -1.3105 -1.1874 .1936 .4177 .3243 -.4409 36 PHE 36 -.8947 .8308 999.9900 999.9900 -.7419 -.2686 .4975 .5910 .5520 .0565 37 PRO 37 -2.4417 999.9900 999.9900 999.9900 .4496 -.9960 -.4944 .6456 .1706 -.4602 38 ILE 38 -1.5441 -.0177 999.9900 999.9900 -.7199 -.7606 .2388 .6624 .4859 -.2761 39 THR 39 .0347 999.9900 -.2947 999.9900 .6112 .1170 .0407 .5755 .3527 .1935 40 VAL 40 -.0145 999.9900 -1.0788 999.9900 -.8010 -.6314 -.2015 .1733 .0171 -.3845 41 ASP 41 -.4836 -2.1980 999.9900 999.9900 -.1266 -.9361 -.0808 .6278 .3326 -.4522 42 LEU 42 .1006 .5402 999.9900 999.9900 -.4635 .0591 -.6591 .5044 .0196 .0045 43 LEU 43 -.3896 -1.8410 999.9900 999.9900 -3.2047 -1.8118 -2.7007 .1628 -1.0303 -1.5947 44 ASP 44 -1.5212 -1.2961 999.9900 999.9900 -2.9873 -1.9348 -.2453 -.3927 -.3313 -1.2885 45 TYR 45 -1.6966 .7834 999.9900 999.9900 .6984 -.0716 -.3215 -.0964 -.1902 -.1266 46 SER 46 -2.9368 999.9900 -.7153 999.9900 .6235 -1.0095 .3945 .6140 .5225 -.4040 47 GLY 47 -1.9441 999.9900 999.9900 999.9900 .6270 -.6586 .0131 .5345 .3027 -.1924 48 ARG 48 -.3796 .3075 999.9900 .5548 -.0761 .1923 .0764 .4952 .3207 .2190 49 SER 49 -.3484 999.9900 -.0289 999.9900 .0747 -.1008 -.1752 .5563 .2515 .0157 50 TRP 50 -.1951 -.8273 999.9900 999.9900 -.9146 -.6456 -.6510 .4207 -.0258 -.4334 51 THR 51 -.5830 999.9900 .0483 999.9900 -2.7258 -1.0868 -.3327 .2696 .0187 -.6647 52 VAL 52 -.5494 999.9900 -.5532 999.9900 -.8010 -.6345 .0796 .4516 .2966 -.2745 53 ARG 53 -.5383 1.1699 999.9900 .6901 -.0022 .4019 -.5017 .3712 .0075 .2684 54 MET 54 -.7108 -1.1990 999.9900 .9587 .4206 -.1326 -.4868 .1960 -.0885 -.1369 55 LYS 55 -.2799 -1.6955 999.9900 -.0770 .6576 -.2944 .3844 .0072 .1644 -.1543 56 LYS 56 -.5163 .1621 999.9900 .5761 .0060 .1608 -2.1817 -.4205 -1.1543 -.2569 57 ARG 57 -1.4842 1.0644 999.9900 .1593 .5247 .0847 -.1739 .3995 .1606 .0927 58 GLY 58 -.5278 999.9900 999.9900 999.9900 .5429 .0075 -1.1431 .6584 -.1423 -.1174 59 GLU 59 -.6897 -.1645 999.9900 -1.0323 -.6780 -.6411 .1627 .6463 .4448 -.2926 60 LYS 60 -.2512 .7568 999.9900 .3240 .6340 .3575 -.6025 .4747 .0259 .2371 61 VAL 61 -.1817 999.9900 -.0276 999.9900 .2505 .0137 -.7759 .6113 .0333 -.0247 62 PHE 62 -.0168 .1033 999.9900 999.9900 .2172 .1012 -1.0943 .5326 -.1453 -.0516 63 LEU 63 -.4108 -.5109 999.9900 999.9900 -3.2047 -1.3755 .4164 .2191 .3013 -.6982 64 THR 64 -4.2065 999.9900 .2916 999.9900 -.2561 -1.3904 .4763 .1867 .3074 -.7016 65 VAL 65 -.4485 999.9900 -1.0788 999.9900 -2.9040 -1.4771 -.1285 .4207 .1919 -.8278 66 GLY 66 -1.9441 999.9900 999.9900 999.9900 -1.2432 -1.5936 .0472 .4936 .2952 -.6616 67 TRP 67 .9492 .5502 999.9900 999.9900 .7198 .7397 -.1902 .4378 .1761 .4934 68 GLU 68 .8733 -1.7714 999.9900 -1.0323 -.1867 -.5293 -.3910 -.5329 -.4738 -.5069 69 ASN 69 .9310 1.2520 999.9900 999.9900 .5940 .9257 -.4532 .4835 .0932 .5615 70 PHE 70 -.0803 .5747 999.9900 999.9900 .0736 .1893 .1067 .2969 .2176 .1943 71 VAL 71 .9834 999.9900 -1.0788 999.9900 .6734 .1927 -.3630 .4483 .1102 .1327 72 LYS 72 .3654 -2.9005 999.9900 -.4035 .6340 -.5416 -.2726 -2.0464 -1.3074 -.7182 73 ASP 73 .9921 -.5059 999.9900 999.9900 .5431 .3431 .1809 .1163 .1432 .2653 74 ASN 74 -.0480 -.2921 999.9900 999.9900 .8079 .1560 .4150 .2776 .3349 .2321 75 ASN 75 -2.8943 -1.0148 999.9900 999.9900 -.1777 -1.3623 -.4624 .2387 -.0534 -.8621 76 LEU 76 -2.2364 -1.5832 999.9900 999.9900 .1315 -1.2294 -.8850 -.7245 -.7913 -1.0595 77 GLU 77 -1.2742 .8332 999.9900 -1.0323 -.6780 -.5378 .2350 .3041 .2753 -.2687 78 ASP 78 -.5899 -1.4542 999.9900 999.9900 .0868 -.6524 .2813 .5913 .4622 -.2169 79 GLY 79 -2.4582 999.9900 999.9900 999.9900 .4101 -1.0241 .5156 .5935 .5588 -.2348 80 LYS 80 -.8010 1.1488 999.9900 1.1526 -.5755 .4155 .3575 .6529 .5298 .4411 81 TYR 81 .1219 -.7306 999.9900 999.9900 -.2672 -.2920 -.1441 .4240 .1873 -.1192 82 LEU 82 -.4552 .8730 999.9900 999.9900 -1.5756 -.3859 .0188 .4516 .2713 -.1375 83 GLN 83 -.1966 -2.2325 999.9900 1.3059 .6605 -.1157 -.9427 -.0428 -.4178 -.2414 84 PHE 84 -.2457 .8396 999.9900 999.9900 -.3041 .0966 -.2790 .5643 .2129 .1150 85 ILE 85 -.3198 -2.2551 999.9900 999.9900 -.1449 -.9066 -.2357 .2176 .0287 -.5476 86 TYR 86 .0500 .4960 999.9900 999.9900 .2066 .2509 .3463 .0927 .1983 .2383 87 ASP 87 -.8144 -.5192 999.9900 999.9900 .1337 -.3999 .0536 .5156 .3231 -.1261 88 ARG 88 -2.9267 .1897 999.9900 .1593 -.0761 -.4989 .4331 -.1834 .0735 -.3207 89 ASP 89 -.9297 -1.1062 999.9900 999.9900 -.8877 -.9745 -4.7714 .2189 -1.8604 -1.4952 90 ARG 90 -2.0927 .1080 999.9900 .5548 -.2445 -.2239 -.3460 -.1953 -.2581 -.2373 91 THR 91 .1734 999.9900 .2916 999.9900 -.7236 -.0862 -.1388 .1292 .0176 -.0536 92 PHE 92 .1097 .5589 999.9900 999.9900 -2.2412 -.5242 -.2190 .4141 .1503 -.2755 93 TYR 93 .0500 .4149 999.9900 999.9900 .3421 .2690 .5032 .3473 .4123 .3315 94 VAL 94 .4077 999.9900 -1.0788 999.9900 .8960 .0750 -.1753 .3694 .1424 .0838 95 ILE 95 .1597 -3.0500 999.9900 999.9900 .2717 -.8728 .0300 .5222 .3171 -.4133 96 ILE 96 -.6670 -.1544 999.9900 999.9900 .3195 -.1673 -.5885 .5250 .0611 -.1131 97 TYR 97 -.0287 -.0856 999.9900 999.9900 .6556 .1805 -.4518 .6393 .1847 .1458 98 GLY 98 -.9395 999.9900 999.9900 999.9900 .8897 -.0249 -.6853 .6614 .0629 -.0184 99 HIS 99 -1.6168 .2436 999.9900 999.9900 .5967 -.2589 -.0196 .4330 .2444 -.0726 100 ASN 100 -2.1824 -1.5725 999.9900 999.9900 .3127 -1.1474 .5947 .6050 .6007 -.4485 101 MET 101 -2.2339 .5321 999.9900 .9587 -.1136 -.2142 -.0154 .5057 .2886 -.0611 102 CYS 102 999.9900 999.9900 1.5962 999.9900 999.9900 1.5962 .3286 -.0677 .1021 .6190 Means: -.6075 -.2596 -.2365 .2998 -.1553 -.2657 -.1559 .3257 .1241 -.1302 2.00 refined_9