1 MET 1 999.9900 1.0862 999.9900 .9587 .0476 .6975 .4057 .5145 .4651 .6025 2 ALA 2 .2107 999.9900 999.9900 999.9900 -.3587 -.0740 -.5325 .3253 -.0321 -.0888 3 ASP 3 .0267 -.8452 999.9900 999.9900 .6310 -.0625 -.4346 .0291 -.1641 -.1186 4 THR 4 -1.9480 999.9900 1.0667 999.9900 .6695 -.0706 -.0482 .5237 .2854 .0527 5 GLY 5 -3.4864 999.9900 999.9900 999.9900 -.8367 -2.1615 -2.6184 .5138 -.8783 -1.6069 6 GLU 6 -2.3953 .8332 999.9900 .3501 .3899 -.2055 -.2484 .2835 .0619 -.1312 7 VAL 7 -.0582 999.9900 -1.0788 999.9900 .7394 -.1325 -.2917 .3416 .0777 -.0695 8 GLN 8 -.4791 -.5630 999.9900 1.3059 -.4029 -.0348 -.6184 .4808 .0228 -.0461 9 PHE 9 .2406 .5389 999.9900 999.9900 .7193 .4996 -.0143 .6027 .3457 .4175 10 MET 10 -.2922 .5321 999.9900 .9587 .3104 .3772 .4382 .4414 .4401 .3981 11 LYS 11 -.8267 .4325 999.9900 .4778 -2.0338 -.2945 .5343 .3724 .4398 -.0808 12 PRO 12 .0120 999.9900 999.9900 999.9900 -.1935 -.0907 -.6242 .3714 -.0434 -.1086 13 PHE 13 -.0721 -.1460 999.9900 999.9900 -2.2412 -.8198 .3521 .5352 .4589 -.3144 14 ILE 14 .2768 .6227 999.9900 999.9900 -1.4322 -.1776 .4714 .5096 .4937 .0897 15 SER 15 .1386 999.9900 .3727 999.9900 .3425 .2846 -.4323 .3692 .0352 .1581 16 GLU 16 .5470 -2.3808 999.9900 -1.0323 -1.0906 -.9892 .0467 .2286 .1528 -.6136 17 LYS 17 -2.0221 .0381 999.9900 .4778 -1.2036 -.4464 .4822 .6035 .5529 -.1638 18 SER 18 -.1309 999.9900 .3727 999.9900 .1597 .1339 .4380 .4867 .4664 .2653 19 SER 19 .6980 999.9900 .6576 999.9900 .5991 .6516 .5537 .4620 .5002 .5941 20 LYS 20 -2.1024 .8596 999.9900 .6906 .7669 .1810 .4741 .4130 .4384 .2560 21 SER 21 .0280 999.9900 -.7153 999.9900 .7576 .0234 .3120 .5221 .4345 .1809 22 LEU 22 -.0792 -1.4036 999.9900 999.9900 .4774 -.3351 -.2142 .4393 .1670 -.1561 23 GLU 23 -.3890 -1.3804 999.9900 .3501 .3223 -.2742 -.1710 .3507 .1333 -.1529 24 ILE 24 .0718 -.0177 999.9900 999.9900 .7362 .2634 .4246 .4418 .4346 .3313 25 PRO 25 .4049 999.9900 999.9900 999.9900 .0500 .2274 .4282 .3371 .3751 .3050 26 LEU 26 .8475 -1.4996 999.9900 999.9900 .7348 .0276 .5118 .5732 .5476 .2335 27 GLY 27 .5723 999.9900 999.9900 999.9900 .6890 .6306 .6104 .6462 .6303 .6295 28 PHE 28 .0766 .3244 999.9900 999.9900 -1.2178 -.2723 .6011 .4812 .5312 .0531 29 ASN 29 1.3908 -1.2512 999.9900 999.9900 .5222 .2206 .6562 .6510 .6532 .3938 30 GLU 30 .8733 -2.8418 999.9900 .3501 -.5746 -.5483 .2899 .2328 .2566 -.2784 31 TYR 31 .3338 .4960 999.9900 999.9900 .4594 .4297 .4459 .3457 .3875 .4162 32 PHE 32 -3.6149 -.0709 999.9900 999.9900 -1.2178 -1.6345 .2218 .3619 .3035 -.8640 33 PRO 33 .3744 999.9900 999.9900 999.9900 -.1935 .0905 -.3088 .3827 .0946 .0637 34 ALA 34 -.6837 999.9900 999.9900 999.9900 -.3587 -.5212 .4265 .5880 .5207 -.0070 35 PRO 35 .1313 999.9900 999.9900 999.9900 -.1935 -.0311 .5193 .4631 .4865 .2300 36 PHE 36 -1.3242 .7639 999.9900 999.9900 .0736 -.1622 .6289 .6491 .6407 .1583 37 PRO 37 -2.4417 999.9900 999.9900 999.9900 .2989 -1.0714 -.4900 .6755 .1899 -.4893 38 ILE 38 -3.3732 -.0177 999.9900 999.9900 .9338 -.8190 -.0677 .4802 .2519 -.4089 39 THR 39 .3976 999.9900 -.8810 999.9900 .4476 -.0120 .1833 .6265 .4419 .1548 40 VAL 40 -.0523 999.9900 -1.0788 999.9900 -1.3636 -.8315 .1600 -.1074 .0040 -.4884 41 ASP 41 -.6569 -.3623 999.9900 999.9900 -1.1781 -.7325 .1302 .1345 .1327 -.3865 42 LEU 42 -.0536 .8730 999.9900 999.9900 .4774 .4323 -.0324 .1845 .0941 .2898 43 LEU 43 .0762 -1.8410 999.9900 999.9900 .6258 -.3797 -.6797 .4474 -.0222 -.2742 44 ASP 44 -.6569 -3.7306 999.9900 999.9900 .2216 -1.3886 .4537 .3685 .4040 -.6688 45 TYR 45 -.2255 -.3906 999.9900 999.9900 .4027 -.0711 .5855 .4790 .5234 .1702 46 SER 46 .8760 999.9900 .3727 999.9900 -.0193 .4098 .3928 .5048 .4581 .4254 47 GLY 47 -1.9441 999.9900 999.9900 999.9900 .4101 -.7670 -.0344 .6711 .3576 -.2243 48 ARG 48 -.5733 1.0644 999.9900 .5548 .4837 .4169 .0133 .6359 .3765 .3905 49 SER 49 -.2734 999.9900 -.7153 999.9900 .3749 -.2046 -.1899 .6557 .3034 -.0296 50 TRP 50 -.2452 -.2441 999.9900 999.9900 1.0323 .1810 -.2380 .5311 .2107 .1672 51 THR 51 .0164 999.9900 .2916 999.9900 -.8522 -.1814 -.0315 .5695 .3191 -.0012 52 VAL 52 -.5494 999.9900 -1.0788 999.9900 .1378 -.4968 -.1754 .3575 .1354 -.2617 53 ARG 53 -.5160 .8164 999.9900 .1593 -2.3710 -.3504 .0767 .2305 .1664 -.2064 54 MET 54 -.3206 .5321 999.9900 .9587 .3104 .3702 .3766 .4308 .4082 .3813 55 LYS 55 -.1665 -2.1617 999.9900 .8769 -2.0338 -.5216 -.3755 .1605 -.0629 -.4033 56 LYS 56 -.2858 .2847 999.9900 .2868 -1.0384 -.0932 -2.2937 .2500 -.8099 -.3585 57 ARG 57 -1.5415 1.0644 999.9900 1.6274 .1299 .5815 -.1375 .4672 .2153 .4625 58 GLY 58 -3.4864 999.9900 999.9900 999.9900 -1.1231 -2.3047 .2803 .2349 .2551 -1.0236 59 GLU 59 -.6726 -.4584 999.9900 .3501 -.4821 -.3157 .1743 .4954 .3616 -.0989 60 LYS 60 -.2799 .1550 999.9900 -.4035 .1791 -.1506 .3960 .6018 .5160 .0350 61 VAL 61 -.0463 999.9900 .5873 999.9900 .0545 .1985 .2251 .5432 .4106 .2728 62 PHE 62 -.0017 .8160 999.9900 999.9900 -2.2412 -.4756 .0666 .5193 .3307 -.1682 63 LEU 63 -.7094 .8730 999.9900 999.9900 -3.2047 -1.0137 -.4440 .2031 -.0665 -.6564 64 THR 64 -4.2065 999.9900 .4804 999.9900 .2056 -1.1735 .1779 .3087 .2542 -.6068 65 VAL 65 -.5725 999.9900 .7395 999.9900 -.5257 -.1195 .3820 .4004 .3927 .0848 66 GLY 66 -1.9441 999.9900 999.9900 999.9900 -1.5458 -1.7450 .2392 .6420 .4629 -.6522 67 TRP 67 .9492 -.3018 999.9900 999.9900 .2792 .3089 -.0877 .2178 .0905 .2113 68 GLU 68 .8733 .4305 999.9900 -1.0323 .5112 .1957 -.0072 .4036 .2324 .1965 69 ASN 69 1.0488 1.0524 999.9900 999.9900 .3587 .8200 -.4008 .6138 .1911 .5346 70 PHE 70 .6259 .6387 999.9900 999.9900 .5017 .5887 .5649 .5245 .5413 .5711 71 VAL 71 .9834 999.9900 -1.0788 999.9900 .8960 .2669 .2130 .5680 .4201 .3163 72 LYS 72 .6751 .0031 999.9900 .4411 -1.6664 -.0212 .4837 .5384 .5156 .1309 73 ASP 73 .9921 -.3515 999.9900 999.9900 .5431 .3946 -.0963 .4910 .2463 .3157 74 ASN 74 -.1320 .3924 999.9900 999.9900 .3127 .1910 .6542 .6471 .6501 .3749 75 ASN 75 -2.8943 -.3237 999.9900 999.9900 .4024 -.9385 -.6331 .2902 -.0945 -.6317 76 LEU 76 -1.2346 -1.9410 999.9900 999.9900 -.9806 -1.3854 -.2597 -.3920 -.3368 -.9616 77 GLU 77 -1.1499 1.1195 999.9900 -1.0323 .4526 -.1525 .5430 .3023 .4026 .0392 78 ASP 78 -.7312 -1.0518 999.9900 999.9900 .1337 -.5498 -.0676 .4586 .2393 -.2517 79 GLY 79 -1.9441 999.9900 999.9900 999.9900 .2296 -.8572 .2818 .6468 .4846 -.1965 80 LYS 80 -.7069 .6560 999.9900 .6133 -.6710 .1010 .6560 .3514 .4783 .2160 81 TYR 81 .2568 .8492 999.9900 999.9900 .6984 .6015 -.3442 .4972 .1466 .3915 82 LEU 82 -.7369 -2.7185 999.9900 999.9900 .5293 -.9754 -.7184 .5498 .0214 -.6189 83 GLN 83 -.3964 .6816 999.9900 1.3059 .0346 .4064 -.1834 .4520 .1872 .3157 84 PHE 84 -.0803 .8160 999.9900 999.9900 -1.2178 -.1607 -.0843 .5638 .2938 -.0005 85 ILE 85 .2768 .6227 999.9900 999.9900 .5300 .4765 -.2989 .4808 .1559 .3223 86 TYR 86 .2641 -.1547 999.9900 999.9900 .1301 .0798 .0069 .2676 .1590 .1028 87 ASP 87 .1722 -2.0001 999.9900 999.9900 -.1266 -.6515 .5557 .4149 .4735 -.1968 88 ARG 88 -2.9267 .8024 999.9900 1.3960 -.5739 .0188 .3461 -.4166 -.0988 .0033 89 ASP 89 -3.3417 -.7325 999.9900 999.9900 -.1266 -1.4003 -.9739 -1.1740 -1.0906 -1.2697 90 ARG 90 -1.4318 -.1448 999.9900 .1593 .5247 -.1467 .0157 .4941 .2948 -.0319 91 THR 91 .1937 999.9900 1.0667 999.9900 .2932 .5179 -.0254 .3614 .2002 .3779 92 PHE 92 -.2457 -1.6164 999.9900 999.9900 -.9498 -.9373 .0776 .4152 .2746 -.4638 93 TYR 93 -.0287 .8492 999.9900 999.9900 -.5629 .0859 .5571 .4791 .5116 .2588 94 VAL 94 -.0288 999.9900 -1.0788 999.9900 -.3121 -.4732 .0386 .5067 .3116 -.1749 95 ILE 95 .1597 .6227 999.9900 999.9900 .1133 .2986 -.6236 .6267 .1057 .1798 96 ILE 96 -.6670 .6227 999.9900 999.9900 .9338 .2965 -.3979 .2763 -.0046 .1536 97 TYR 97 .0868 .8258 999.9900 999.9900 -1.9776 -.3550 -.0792 .1954 .0810 -.1898 98 GLY 98 -.0783 999.9900 999.9900 999.9900 -.3452 -.2117 -.5397 -.0167 -.2491 -.2449 99 HIS 99 -.9818 -.1263 999.9900 999.9900 .5185 -.1965 .3399 -.2096 .0193 -.0919 100 ASN 100 -3.4329 .2165 999.9900 999.9900 .6605 -.8520 -.0193 -.1093 -.0718 -.5369 101 MET 101 -1.1708 .5321 999.9900 .9587 -.1136 .0516 -.4637 .5809 .1456 .0539 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 -.4881 .0885 -.1586 -.0900 Means: -.5386 -.1207 -.0825 .4991 -.1450 -.1797 .0193 .3872 .2332 -.0338 2.00 refined_9