1 MET 1 999.9900 .5321 999.9900 .9587 -1.9874 -.1655 .5977 .5646 .5796 .1331 2 THR 2 -.5830 999.9900 -.8810 999.9900 .4826 -.3271 -.6665 .4932 .0100 -.2309 3 GLU 3 -.6086 -.2011 999.9900 -1.0323 .7566 -.2714 -2.4139 .4019 -.7714 -.5162 4 VAL 4 .0429 999.9900 .6672 999.9900 .8960 .5354 -1.2553 .4996 -.2316 .1701 5 TYR 5 .6005 -1.5559 999.9900 999.9900 -1.3683 -.7746 -1.0013 .6450 -.0410 -.5360 6 ASP 6 -.1930 -1.5469 999.9900 999.9900 .4469 -.4310 -2.7281 .0394 -1.1137 -.7963 7 LEU 7 -.4738 .8847 999.9900 999.9900 .2381 .2163 -2.3680 .5729 -.6525 -.2292 8 GLU 8 -1.1136 .8034 999.9900 -1.0323 -1.8950 -.8094 -2.3062 .0564 -.9280 -.9145 9 ILE 9 -.1408 -.0414 999.9900 999.9900 -.1449 -.1090 -1.0934 .6143 -.0973 -.1613 10 THR 10 .4132 999.9900 -.8810 999.9900 .7766 .1029 -2.7939 .5563 -.8397 -.3858 11 THR 11 -.8088 999.9900 .6346 999.9900 .2504 .0254 -4.8728 .2504 -1.8842 -.9092 12 ASN 12 .1294 .3924 999.9900 999.9900 .8079 .4432 .4732 .5614 .5247 .4729 13 ALA 13 -1.0292 999.9900 999.9900 999.9900 -.1879 -.6086 .2162 .6775 .4853 -.0809 14 THR 14 -.4249 999.9900 .2916 999.9900 .5490 .1386 .1528 .5765 .4000 .2290 15 ASP 15 -1.0430 -.9533 999.9900 999.9900 .5431 -.4844 .1020 .5840 .3832 -.1534 16 PHE 16 -.2560 .8308 999.9900 999.9900 .2172 .2640 .3484 .5153 .4457 .3311 17 PRO 17 .6201 999.9900 999.9900 999.9900 -.4005 .1098 .4259 .5945 .5242 .3100 18 MET 18 -.1671 .5321 999.9900 1.7963 -.1136 .5119 -.0635 .4351 .2274 .4032 19 GLU 19 -.7635 1.0525 999.9900 -1.0323 .5112 -.0580 -.5248 .6381 .1535 -.0198 20 LYS 20 -.4760 1.1188 999.9900 -.4035 .4783 .0628 -1.0765 .4370 -.1936 -.0465 21 LYS 21 -.3286 .8340 999.9900 -.4035 .1791 -.0245 .3093 .2992 .3034 .0694 22 TYR 22 .1219 .8492 999.9900 999.9900 .1301 .3671 .5439 .1749 .3287 .3640 23 PRO 23 .3744 999.9900 999.9900 999.9900 .8563 .6153 .5487 .5682 .5601 .5869 24 ALA 24 .3573 999.9900 999.9900 999.9900 .9520 .6547 .1608 .5750 .4024 .5113 25 GLY 25 -.0858 999.9900 999.9900 999.9900 .7039 .3090 .5979 .5799 .5879 .4490 26 MET 26 -.5881 -.1672 999.9900 .9587 .5203 .1809 -.1413 .6247 .3055 .2012 27 SER 27 -.1428 999.9900 -.7153 999.9900 -.4586 -.4389 .3673 .5454 .4712 -.0808 28 LEU 28 .2140 -2.7185 999.9900 999.9900 -.0758 -.8601 .6466 .3310 .4625 -.3206 29 ASN 29 1.1678 1.2520 999.9900 999.9900 .3587 .9262 .3001 .3273 .3160 .6812 30 ASP 30 .6354 -.5059 999.9900 999.9900 .7118 .2804 .4842 .6158 .5610 .3883 31 LEU 31 .9913 .3099 999.9900 999.9900 .5787 .6266 .4894 .6091 .5592 .5957 32 LYS 32 .9480 -.0337 999.9900 .1731 .7460 .4013 -.6477 -.1264 -.3436 .1760 33 LYS 33 .9480 -1.2293 999.9900 .1731 -.5755 -.1021 .5750 .4506 .5024 .0736 34 LYS 34 1.2214 -.9203 999.9900 .4996 .5062 .3613 -.0147 -.4516 -.2696 .1915 35 LEU 35 .6296 .8730 999.9900 999.9900 -.0758 .4756 .5097 .1930 .3249 .4259 36 GLU 36 .6116 1.0212 999.9900 .3501 .4526 .6089 .0619 .3201 .2125 .4696 37 LEU 37 .6509 .3099 999.9900 999.9900 .3648 .4419 .4043 .6520 .5488 .4764 38 VAL 38 -1.1682 999.9900 .5873 999.9900 -.6089 -.3966 .5240 .6713 .6099 .0011 39 VAL 39 -1.2342 999.9900 -1.0788 999.9900 .5258 -.5957 .4800 .5498 .5207 -.1515 40 GLY 40 1.0314 999.9900 999.9900 999.9900 .4101 .7207 .2390 .6605 .4732 .5852 41 THR 41 -.4564 999.9900 -.8810 999.9900 .1586 -.3929 .1562 .3046 .2427 -.1436 42 THR 42 -.6608 999.9900 .6346 999.9900 -1.0006 -.3423 .4975 .5059 .5024 -.0047 43 VAL 43 .8065 999.9900 .3968 999.9900 -.5257 .2259 .3421 .6270 .5083 .3293 44 ASP 44 .9343 -.5059 999.9900 999.9900 .0868 .1717 .1529 .6820 .4615 .2700 45 SER 45 .1178 999.9900 .6576 999.9900 .0290 .2681 -1.7657 .4533 -.4713 -.1016 46 MET 46 -.7108 -.5067 999.9900 .9587 .3104 .0129 -.5537 .3305 -.0379 -.0286 47 ARG 47 -.5383 -1.1343 999.9900 .1593 -1.3564 -.5421 .4155 .3482 .3762 -.2781 48 ILE 48 .3408 -.0177 999.9900 999.9900 .8537 .3923 .3929 .6387 .5363 .4417 49 GLN 49 -.5591 -.5355 999.9900 1.3059 -.0576 .0384 .4646 .3905 .4213 .1681 50 LEU 50 -.0536 -1.4036 999.9900 999.9900 .7139 -.2478 -.2894 .4753 .1567 -.1115 51 PHE 51 .0629 .0967 999.9900 999.9900 -.5721 -.1375 .1004 .4582 .3091 .0292 52 ASP 52 -1.8260 -1.7105 999.9900 999.9900 .0868 -1.1499 -.9719 .3600 -.1950 -.8123 53 GLY 53 -.2842 999.9900 999.9900 999.9900 .9364 .3261 .3735 .6404 .5218 .4165 54 ASP 54 -3.3417 -.6654 999.9900 999.9900 .2216 -1.2618 .5253 -.0259 .2038 -.6572 55 ASP 55 -3.3417 -.5059 999.9900 999.9900 -.5661 -1.4713 .4861 .1264 .2763 -.7602 56 GLN 56 -1.3658 -2.2325 999.9900 1.3059 -.7286 -.7553 -.4524 .2339 -.0521 -.5399 57 LEU 57 -.1625 -1.0719 999.9900 999.9900 .9730 -.0872 .2499 -1.6542 -.8608 -.3332 58 LYS 58 -.4760 -1.5020 999.9900 -.0397 .0525 -.4010 -.0811 .5160 .2672 -.2243 59 GLY 59 -.2744 999.9900 999.9900 999.9900 .8277 .2766 -.2965 .6780 .2449 .2337 60 GLU 60 -1.0962 .8034 999.9900 -1.0323 -2.5035 -.9571 .1368 .3052 .2350 -.5644 61 LEU 61 -3.7702 -1.6805 999.9900 999.9900 .7348 -1.5720 -.8742 .1657 -.2676 -1.0849 62 THR 62 -3.6133 999.9900 .6346 999.9900 .2932 -.8952 -.0354 -1.5534 -.9209 -.8549 63 ASP 63 -.3819 -.7868 999.9900 999.9900 .2628 -.3020 -.7522 .2016 -.1958 -.2913 64 GLY 64 -2.4582 999.9900 999.9900 999.9900 -1.1231 -1.7906 -.2901 .6778 .2477 -.7984 65 ALA 65 .2107 999.9900 999.9900 999.9900 .4419 .3263 .4543 .4711 .4641 .3945 66 LYS 66 -.8956 -.3555 999.9900 .1731 .5850 -.0640 -.4385 .5432 .1341 -.0308 67 SER 67 -.2386 999.9900 -.7153 999.9900 .3088 -.2150 -1.1938 .5901 -.1532 -.2498 68 LEU 68 .8475 -2.4128 999.9900 999.9900 .2381 -.4424 -.0099 .3520 .2012 -.1970 69 LYS 69 1.2214 -2.4344 999.9900 -.0770 .8827 -.0968 .2281 .3850 .3196 .0184 70 ASP 70 .9343 -1.2276 999.9900 999.9900 .8104 .1724 .5871 .4989 .5357 .3206 71 LEU 71 -.2213 .9108 999.9900 999.9900 .3942 .3612 .5142 .5345 .5260 .4264 72 GLY 72 .8124 999.9900 999.9900 999.9900 .6890 .7507 -.3568 .6926 .2262 .4593 73 VAL 73 -.3818 999.9900 .5873 999.9900 -.3121 -.0355 -.2848 .6168 .2412 .0451 74 ARG 74 -1.7561 -2.8571 999.9900 .7862 .5640 -.4954 .0614 .3488 .2291 -.2952 75 ASP 75 -.2689 -1.0518 999.9900 999.9900 .8104 -.1701 .1216 .5842 .3915 .0391 76 GLY 76 1.0529 999.9900 999.9900 999.9900 .4101 .7315 .1483 .6911 .4498 .5756 77 TYR 77 -.0710 .2264 999.9900 999.9900 .6984 .2846 -.1889 .5509 .2427 .2432 78 ARG 78 -.5160 .8761 999.9900 .1593 .4837 .2325 -.8484 .6697 .0372 .1405 79 ILE 79 .2768 -.0177 999.9900 999.9900 .0546 .1045 -1.7006 .4891 -.4233 -.1796 80 HIS 80 -.5879 .6357 999.9900 999.9900 -.6493 -.2005 -.8495 .6467 .0233 -.1609 81 ALA 81 -.9001 999.9900 999.9900 999.9900 .2908 -.3047 -1.0097 .6465 -.0436 -.2431 82 VAL 82 -.4049 999.9900 -1.0788 999.9900 .7810 -.2342 -.2537 .4842 .1767 -.0944 83 ASP 83 -.6028 -3.1847 999.9900 999.9900 .5431 -1.0814 -2.6209 .5237 -.7866 -1.0683 84 VAL 84 -1.7421 999.9900 -1.0788 999.9900 -.7002 -1.1737 .1400 .3482 .2615 -.6066 85 THR 85 -.3748 999.9900 -.8810 999.9900 .2056 -.3501 -.0407 .6776 .3783 -.0827 86 GLY 86 -.9395 999.9900 999.9900 999.9900 -.4997 -.7196 -.4808 .4312 .0259 -.3722 87 GLY 87 -.1741 999.9900 999.9900 999.9900 -.4997 -.3369 .5699 .5907 .5815 .1217 88 ASN 88 -.3194 -1.0148 999.9900 999.9900 -.5831 -.6391 .0372 .3939 .2453 -.2973 89 GLU 89 -3.2255 -.2267 999.9900 -1.0323 .2101 -1.0686 .0794 .3593 .2427 -.6393 90 ASP 90 999.9900 -.7325 999.9900 999.9900 999.9900 -.7325 .3536 .4960 .4350 .0391 Means: -.3556 -.4299 -.1722 .1433 .1272 -.1493 -.2700 .4085 .1240 -.0618 2.00 refined_20