1 MET 1 999.9900 .5321 999.9900 .9587 -.3043 .3955 .6593 .6202 .6380 .4932 2 ALA 2 -2.3529 999.9900 999.9900 999.9900 -1.6579 -2.0054 .3817 .3999 .3923 -.8073 3 ASP 3 -2.1057 -.5059 999.9900 999.9900 -.3974 -1.0030 -.1293 .0666 -.0150 -.6143 4 THR 4 -.5466 999.9900 .4804 999.9900 .4476 .1271 .4281 .4024 .4131 .2424 5 GLY 5 -.7885 999.9900 999.9900 999.9900 -.5578 -.6731 .2739 .6281 .4707 -.1111 6 GLU 6 -1.6450 -.3249 999.9900 -1.0323 -1.5390 -1.1353 -.1812 .0380 -.0533 -.7807 7 VAL 7 .0815 999.9900 .1416 999.9900 -.5257 -.1009 -1.0036 .2794 -.2552 -.2054 8 GLN 8 -.6665 1.1250 999.9900 1.3059 .0346 .4497 -1.0330 .6117 -.0736 .2296 9 PHE 9 .0766 .8308 999.9900 999.9900 .4513 .4529 -.1212 .5641 .2785 .3603 10 MET 10 -.0824 .5321 999.9900 .9587 .0476 .3640 -.4548 .4238 .0577 .2375 11 LYS 11 -.4160 .7114 999.9900 -.0770 -2.0338 -.3785 .1598 .4009 .3004 -.1902 12 PRO 12 .3725 999.9900 999.9900 999.9900 -.4005 -.0140 -.9578 .5362 -.0863 -.1124 13 PHE 13 -.2560 -.8499 999.9900 999.9900 .0736 -.3441 .1786 .3755 .2934 -.0956 14 ILE 14 .3543 .6227 999.9900 999.9900 -2.1444 -.3891 .0839 .3016 .2109 -.1564 15 SER 15 .8760 999.9900 -.7153 999.9900 .8922 .3509 -1.0384 .6496 -.0538 .1328 16 GLU 16 .8733 1.1195 999.9900 -1.0323 -1.2865 -.0815 .2826 .6485 .4960 .1008 17 LYS 17 -2.0221 1.2989 999.9900 .5131 -1.6664 -.2727 -.3876 .4821 .1197 -.1813 18 SER 18 .1178 999.9900 -.7153 999.9900 .1597 -.1459 -.0196 .4739 .2683 .0033 19 SER 19 .7489 999.9900 1.0592 999.9900 -.0193 .5963 .5843 -.0295 .2262 .4687 20 LYS 20 -1.5887 1.1188 999.9900 -.0770 .7669 .0286 .3535 .1979 .2627 .0992 21 SER 21 -.2454 999.9900 -.7153 999.9900 .1597 -.2670 -.7522 .5846 .0276 -.1937 22 LEU 22 -.5127 -2.3037 999.9900 999.9900 -.2242 -1.0136 -.1725 .1258 .0015 -.6175 23 GLU 23 -.3890 -.5367 999.9900 .3501 1.0761 .1251 -.5001 .5760 .1276 .0961 24 ILE 24 .3543 .6227 999.9900 999.9900 -1.4322 -.1517 .4981 .4874 .4919 .1061 25 PRO 25 .1313 999.9900 999.9900 999.9900 .9143 .5228 .4994 .0145 .2166 .3899 26 LEU 26 .8786 -1.1684 999.9900 999.9900 .6258 .1120 .4127 .3996 .4051 .2297 27 GLY 27 .9829 999.9900 999.9900 999.9900 .4101 .6965 .5737 .6816 .6336 .6621 28 PHE 28 -.4427 -.8691 999.9900 999.9900 .3416 -.3234 .2613 .5129 .4080 -.0392 29 ASN 29 1.1272 .2165 999.9900 999.9900 -.5831 .2535 .4812 .5209 .5043 .3525 30 GLU 30 -.4919 -.4584 999.9900 -1.0323 .5112 -.3679 .3386 .2773 .3028 -.1426 31 TYR 31 -.3674 -.2907 999.9900 999.9900 -1.0119 -.5567 .3711 .5056 .4496 -.1586 32 PHE 32 -.5261 .2821 999.9900 999.9900 .5495 .1018 .6229 .2549 .4083 .2367 33 PRO 33 .1313 999.9900 999.9900 999.9900 .6188 .3751 .6110 .5181 .5568 .4698 34 ALA 34 .7636 999.9900 999.9900 999.9900 -.7624 .0006 -.9592 -.0187 -.4106 -.2442 35 PRO 35 .3725 999.9900 999.9900 999.9900 -.1935 .0895 .3882 .5202 .4652 .2719 36 PHE 36 -.8715 .3192 999.9900 999.9900 .2815 -.0903 .5649 .5742 .5704 .1737 37 PRO 37 .3744 999.9900 999.9900 999.9900 .7281 .5513 .2791 .6268 .4819 .5021 38 ILE 38 -3.3732 -.0414 999.9900 999.9900 .6034 -.9371 .4449 .6423 .5601 -.3448 39 THR 39 .0347 999.9900 .0483 999.9900 .1092 .0641 -.3665 .6738 .2403 .0999 40 VAL 40 -.3288 999.9900 -.5532 999.9900 .5258 -.1187 -1.0190 .1481 -.3382 -.2454 41 ASP 41 -.6569 -2.4630 999.9900 999.9900 .7866 -.7778 -.1054 .5132 .2555 -.3851 42 LEU 42 .0291 .8730 999.9900 999.9900 -.9806 -.0262 .1005 .5983 .3909 .1241 43 LEU 43 -1.1256 -1.8410 999.9900 999.9900 -1.8015 -1.5893 -1.3027 .1435 -.4591 -1.1855 44 ASP 44 -.9954 -.7152 999.9900 999.9900 -.1266 -.6124 .4871 .2919 .3732 -.2116 45 TYR 45 1.0926 -.4641 999.9900 999.9900 .4027 .3437 .4480 .2534 .3345 .3465 46 SER 46 -2.9368 999.9900 -.7153 999.9900 .5215 -1.0436 .3426 .6152 .5016 -.4346 47 GLY 47 -2.9723 999.9900 999.9900 999.9900 -1.3818 -2.1771 .4075 .6478 .5410 -.8247 48 ARG 48 -.5733 1.0644 999.9900 1.0856 -.0022 .5320 .0813 .1036 .0943 .4064 49 SER 49 -.2734 999.9900 .3727 999.9900 .1994 .0996 .4355 -.0408 .1576 .1387 50 TRP 50 .1337 -1.4740 999.9900 999.9900 -.9146 -.7516 -.5307 -.0969 -.2777 -.5765 51 THR 51 -.5830 999.9900 .7650 999.9900 -1.6680 -.4953 .1130 .4727 .3229 -.1800 52 VAL 52 -.5494 999.9900 -.2457 999.9900 .7810 -.0047 -.0050 .6272 .3638 .1216 53 ARG 53 -.4636 .8024 999.9900 .9503 -.8847 .2709 .1138 .4721 .3228 .2772 54 MET 54 -.1025 .5321 999.9900 .9587 .1873 .3939 .6411 .4520 .5308 .4448 55 LYS 55 -.2799 -2.1617 999.9900 .8043 -2.0338 -.5733 .5191 .1096 .2802 -.3197 56 LYS 56 -.4232 .2165 999.9900 .3546 -.3378 .0329 -1.9504 -.0074 -.8170 -.2562 57 ARG 57 -1.5415 .7158 999.9900 1.1817 -1.7309 -.0387 .0531 .2985 .1962 .0226 58 GLY 58 -1.5840 999.9900 999.9900 999.9900 -.3938 -.9889 -.5049 .3683 -.0198 -.5286 59 GLU 59 -.5648 1.1195 999.9900 -1.0323 .0339 -.1109 .4270 .5886 .5213 .0953 60 LYS 60 -.2512 .8340 999.9900 .5368 .5850 .4483 -.5928 .5556 .0771 .3149 61 VAL 61 -.6656 999.9900 .8055 999.9900 .5258 .2219 -.1464 .5599 .2656 .2158 62 PHE 62 -.1586 .1357 999.9900 999.9900 -.7419 -.2549 -1.0284 .5318 -.1183 -.2523 63 LEU 63 -.8349 -1.4036 999.9900 999.9900 -2.5031 -1.5805 -.1014 -.3972 -.2739 -1.0480 64 THR 64 -3.0201 999.9900 .0483 999.9900 -1.3910 -1.4543 .1354 .4161 .2992 -.7623 65 VAL 65 -.4485 999.9900 .3968 999.9900 -.0367 -.0295 .2420 .5937 .4471 .1494 66 GLY 66 -1.2645 999.9900 999.9900 999.9900 -.0291 -.6468 -.5856 .3303 -.0768 -.3872 67 TRP 67 .9492 .5766 999.9900 999.9900 -.1614 .4548 -.3073 .3962 .1030 .2906 68 GLU 68 .3258 .5502 999.9900 -1.0323 -1.0906 -.3117 .0891 -.8237 -.4434 -.3303 69 ASN 69 1.0488 .1037 999.9900 999.9900 .0387 .3971 .2239 .4180 .3372 .3666 70 PHE 70 .6259 -1.1671 999.9900 999.9900 -.0075 -.1829 .3932 .6274 .5298 .0944 71 VAL 71 .5660 999.9900 -1.0788 999.9900 .5776 .0216 .1418 .6039 .4114 .1621 72 LYS 72 .8536 -.2970 999.9900 -.4035 -1.4057 -.3312 .2977 .6668 .5131 -.0988 73 ASP 73 .9921 -.7325 999.9900 999.9900 -.1878 .0239 .5856 .3555 .4514 .2026 74 ASN 74 .4549 .3778 999.9900 999.9900 .8079 .5469 .4807 .4057 .4369 .5054 75 ASN 75 -2.0408 -1.2512 999.9900 999.9900 -2.3288 -1.8736 -.1951 -.2650 -.2359 -1.2162 76 LEU 76 -2.2364 .8847 999.9900 999.9900 -.1229 -.4915 -1.3404 -1.6994 -1.5498 -.9029 77 GLU 77 -.9196 .7809 999.9900 -1.0323 1.0761 -.0237 .5416 .5471 .5448 .1656 78 ASP 78 -.7312 -3.7306 999.9900 999.9900 -.1878 -1.5499 -.3919 .4189 .0811 -.9245 79 GLY 79 -2.2927 999.9900 999.9900 999.9900 -1.3818 -1.8373 .1999 .4046 .3136 -.7675 80 LYS 80 -.3811 .0632 999.9900 .9771 .7872 .4847 -.1922 .5450 .2379 .3966 81 TYR 81 .4403 .8492 999.9900 999.9900 -1.0119 .0925 -.5576 .4714 .0427 .0383 82 LEU 82 -.6392 -2.9612 999.9900 999.9900 -.8739 -1.4914 -.2530 .3252 .0843 -.8804 83 GLN 83 -.3535 .4660 999.9900 1.3059 -1.6155 -.0493 -.8958 .2818 -.2089 -.1352 84 PHE 84 -.2457 .8160 999.9900 999.9900 .7573 .4426 -.7577 .3983 -.0833 .1937 85 ILE 85 -.3198 .2838 999.9900 999.9900 -.4906 -.1755 -1.2039 .4446 -.2423 -.2572 86 TYR 86 .6244 .5380 999.9900 999.9900 -.2672 .2984 -.4414 .5285 .1244 .1965 87 ASP 87 -2.3854 -.5059 999.9900 999.9900 -1.8780 -1.5898 .1217 .4703 .3250 -.8355 88 ARG 88 -2.9267 -1.7413 999.9900 1.0776 -1.7309 -.8487 .5926 -.0818 .1992 -.5333 89 ASP 89 -2.1057 -1.2611 999.9900 999.9900 .8104 -.8521 -2.0899 -.2476 -1.0153 -.9788 90 ARG 90 -1.1245 -.5225 999.9900 .6901 .3956 .0257 .1357 .3141 .2398 .0826 91 THR 91 .1314 999.9900 -.8810 999.9900 .7246 -.0083 .0864 .5555 .3600 .1234 92 PHE 92 .1161 .5589 999.9900 999.9900 .3416 .3389 -.1255 .4805 .2280 .2743 93 TYR 93 .0406 -.6481 999.9900 999.9900 .4594 -.0494 .4194 -.0404 .1512 .0462 94 VAL 94 .4158 999.9900 -1.0788 999.9900 -.0858 -.2496 .1035 .0987 .1007 -.1093 95 ILE 95 .3408 -3.0500 999.9900 999.9900 -1.4322 -1.3805 -.5822 -.1651 -.3389 -.9777 96 ILE 96 -.1408 -.2003 999.9900 999.9900 -.7199 -.3537 .3438 .5080 .4396 -.0419 97 TYR 97 -.0819 .8376 999.9900 999.9900 -.0463 .2365 -.3470 .5027 .1486 .1730 98 GLY 98 .1407 999.9900 999.9900 999.9900 .8277 .4842 -.5838 -.1133 -.3224 .0678 99 HIS 99 -.9209 -1.7284 999.9900 999.9900 .5967 -.6842 -.1919 -.3659 -.2934 -.5221 100 ASN 100 -.3482 -1.0148 999.9900 999.9900 .3587 -.3348 -.0150 .5949 .3407 -.0849 101 MET 101 -1.9811 .6585 999.9900 1.7963 .4206 .2236 .3315 .6145 .4966 .3067 102 CYS 102 999.9900 999.9900 .8629 999.9900 999.9900 .8629 .4014 .6217 .5273 .6287 Means: -.4649 -.2132 -.0904 .4274 -.2712 -.2245 -.0676 .3349 .1665 -.0861 2.00 refined_5