1 MET 1 999.9900 .8879 999.9900 .9587 -.5376 .4363 .3956 .2853 .3354 .3980 2 THR 2 -1.7819 999.9900 .7650 999.9900 -1.6680 -.8950 -.1030 .3584 .1662 -.4859 3 GLU 3 -1.2742 1.2230 999.9900 -1.0323 .5923 -.1228 -1.8042 .3331 -.5575 -.3271 4 VAL 4 -.7132 999.9900 -1.0788 999.9900 .4989 -.4310 -.8930 .3535 -.1659 -.3665 5 TYR 5 .4043 .0738 999.9900 999.9900 .1301 .2027 -.4124 .6070 .1822 .1605 6 ASP 6 .1056 -1.2611 999.9900 999.9900 .5733 -.1941 -2.8598 .2454 -1.0484 -.6393 7 LEU 7 -.1196 -1.4996 999.9900 999.9900 .2381 -.4603 -1.2432 .5730 -.1838 -.4102 8 GLU 8 -1.1136 -1.4588 999.9900 -1.0323 -1.8950 -1.3749 -.9113 -.3884 -.6063 -1.1332 9 ILE 9 .2768 -3.0500 999.9900 999.9900 -1.0155 -1.2629 -1.3859 .3970 -.3459 -.9556 10 THR 10 .2564 999.9900 -.8810 999.9900 .5490 -.0252 -3.8128 .5023 -1.2957 -.6772 11 THR 11 .2973 999.9900 -.8810 999.9900 -1.6680 -.7506 -4.6455 .3156 -1.7515 -1.3163 12 ASN 12 .0279 -1.0148 999.9900 999.9900 .3127 -.2248 .4159 .4279 .4229 .0339 13 ALA 13 .3637 999.9900 999.9900 999.9900 .0212 .1925 .3399 .6276 .5077 .3381 14 THR 14 .4874 999.9900 .7650 999.9900 .2504 .5009 -.1853 .4821 .2040 .3599 15 ASP 15 .2445 -.4551 999.9900 999.9900 .8336 .2077 .3664 .3509 .3574 .2681 16 PHE 16 -.2770 .8396 999.9900 999.9900 .2172 .2599 .5402 .4412 .4825 .3522 17 PRO 17 -.5949 999.9900 999.9900 999.9900 .4496 -.0726 -1.0212 .3954 -.1948 -.1928 18 MET 18 -.7108 -1.5870 999.9900 .9587 -.1136 -.3632 -.4159 .2606 -.0213 -.2680 19 GLU 19 -.4615 -.3402 999.9900 -1.0323 1.0761 -.1895 -.5368 .3777 -.0034 -.1528 20 LYS 20 -.4160 -2.9005 999.9900 1.4207 -.3378 -.1626 -1.0084 .1730 -.3192 -.2355 21 LYS 21 -.3543 .5085 999.9900 .3240 -.1497 .1305 .4212 .3524 .3811 .2037 22 TYR 22 .4403 -.0856 999.9900 999.9900 .9193 .4247 .5513 .1425 .3128 .3936 23 PRO 23 .6201 999.9900 999.9900 999.9900 .7618 .6910 .6322 .4480 .5248 .6155 24 ALA 24 .5799 999.9900 999.9900 999.9900 -.0434 .2683 -.3553 .5727 .1860 .1885 25 GLY 25 -.2363 999.9900 999.9900 999.9900 .8277 .2957 .4984 .4191 .4543 .3772 26 MET 26 -.7385 -1.4323 999.9900 .9587 -1.2625 -.6187 .5133 .5124 .5128 -.2415 27 SER 27 .1093 999.9900 -.7153 999.9900 .5740 -.0107 .6177 .5209 .5613 .2213 28 LEU 28 .8475 -2.7185 999.9900 999.9900 .1315 -.5799 .3707 .5170 .4561 -.1704 29 ASN 29 1.1678 1.2520 999.9900 999.9900 .3127 .9108 .1586 .3621 .2773 .6507 30 ASP 30 .9343 -1.1062 999.9900 999.9900 -.1266 -.0995 .4995 .4254 .4563 .1253 31 LEU 31 .9913 -2.3037 999.9900 999.9900 .0933 -.4064 .2370 .0805 .1457 -.1803 32 LYS 32 1.2214 .5574 999.9900 .5368 .3573 .6420 -.6768 .4411 -.0247 .4249 33 LYS 33 .7090 -.7632 999.9900 .4411 .7872 .3231 .4559 .5485 .5099 .3742 34 LYS 34 .8536 -2.1617 999.9900 .1731 .0060 -.1912 -.0539 .0221 -.0096 -.1411 35 LEU 35 .8442 .8847 999.9900 999.9900 -.2790 .4833 .4550 .4988 .4806 .4808 36 GLU 36 .8604 1.0212 999.9900 1.1588 .3568 .8493 .0705 .2977 .2030 .6276 37 LEU 37 .8475 .5315 999.9900 999.9900 -.3982 .3269 .4135 .6442 .5481 .4077 38 VAL 38 -1.1682 999.9900 -.0276 999.9900 -1.1891 -.7950 .4697 .6673 .5850 -.2496 39 VAL 39 -1.4563 999.9900 -1.0788 999.9900 .7394 -.5985 .4309 .5489 .4997 -.1632 40 GLY 40 1.0314 999.9900 999.9900 999.9900 .6270 .8292 .2716 .6631 .4891 .6483 41 THR 41 -.4564 999.9900 -.2947 999.9900 .6112 -.0466 .2100 .0673 .1268 .0275 42 THR 42 -.4045 999.9900 -.8810 999.9900 -2.7258 -1.3371 .4565 .1751 .2923 -.6759 43 VAL 43 .9834 999.9900 -.0276 999.9900 .3189 .4249 .2537 .6368 .4772 .4330 44 ASP 44 .2633 -.5059 999.9900 999.9900 .5431 .1002 .1358 .6340 .4264 .2141 45 SER 45 .1178 999.9900 -.0289 999.9900 -.0193 .0232 -1.3661 .2795 -.4062 -.2034 46 MET 46 -.5881 .5321 999.9900 .9587 -.1136 .1973 .2575 .6480 .4853 .2824 47 ARG 47 -.3624 -.2334 999.9900 .1593 -.4506 -.1456 .4002 .2912 .3366 -.0052 48 ILE 48 .1962 .2838 999.9900 999.9900 .4509 .3103 .5723 .5606 .5655 .4127 49 GLN 49 -.1803 1.1815 999.9900 1.3059 .6605 .7419 .5706 .5245 .5437 .6771 50 LEU 50 -.4786 -1.0719 999.9900 999.9900 -.6084 -.7196 -.9422 .6498 -.0136 -.4903 51 PHE 51 -.0803 .1033 999.9900 999.9900 .5017 .1749 .2590 .4317 .3597 .2431 52 ASP 52 .3976 -1.7105 999.9900 999.9900 -.7687 -.6939 -1.3895 .2986 -.4048 -.6345 53 GLY 53 -3.4864 999.9900 999.9900 999.9900 .8277 -1.3294 .1479 .4740 .3291 -.5092 54 ASP 54 -.8696 -.5059 999.9900 999.9900 -1.1781 -.8512 .5034 .6202 .5715 -.2860 55 ASP 55 -2.3854 -.5059 999.9900 999.9900 -.3974 -1.0963 -.0455 .1439 .0650 -.6381 56 GLN 56 -.2217 -2.6982 999.9900 1.3059 .0346 -.3948 -.3132 -.4776 -.4091 -.3950 57 LEU 57 -.1836 .3261 999.9900 999.9900 -.2790 -.0455 -.2792 .3379 .0808 -.0155 58 LYS 58 -.8267 .0632 999.9900 1.3036 .6340 .4955 .1497 .5495 .3829 .4538 59 GLY 59 -.0138 999.9900 999.9900 999.9900 .6270 .3066 -.4073 .5968 .1505 .2007 60 GLU 60 -.3484 .8332 999.9900 -1.0323 -.1261 -.1684 -1.5628 .2177 -.5242 -.3364 61 LEU 61 -3.7702 -2.4128 999.9900 999.9900 .2381 -1.9816 .3560 .6109 .5047 -.9956 62 THR 62 -4.2065 999.9900 -.8810 999.9900 -2.0584 -2.3820 .1309 -1.0979 -.5859 -1.6226 63 ASP 63 -.1312 -1.5469 999.9900 999.9900 .3772 -.4336 -1.3724 -.2449 -.7147 -.5837 64 GLY 64 -.9159 999.9900 999.9900 999.9900 -1.2432 -1.0796 -.8918 .5413 -.0956 -.6274 65 ALA 65 -.3032 999.9900 999.9900 999.9900 -1.1070 -.7051 .4083 .3572 .3785 -.1612 66 LYS 66 -1.2016 -1.6955 999.9900 .6906 .7460 -.1540 -.8086 .2534 -.1891 -.1893 67 SER 67 -.8144 999.9900 -.7153 999.9900 .6705 -.2864 -1.0763 .5965 -.1005 -.2678 68 LEU 68 1.1349 .8730 999.9900 999.9900 -.1723 .6119 .5509 .5703 .5622 .5913 69 LYS 69 .8536 .8596 999.9900 1.2852 .3573 .9282 .5837 .6464 .6203 .8387 70 ASP 70 .9921 -1.1062 999.9900 999.9900 .6856 .1905 .5195 .6319 .5851 .3446 71 LEU 71 -.2213 .8847 999.9900 999.9900 .5787 .4140 .3541 .6528 .5284 .4498 72 GLY 72 .3894 999.9900 999.9900 999.9900 .4883 .4389 .2121 .7021 .4843 .4480 73 VAL 73 -1.2071 999.9900 .1416 999.9900 .6959 -.1232 -.4051 .5513 .1528 -.0447 74 ARG 74 -1.7561 1.1781 999.9900 .1593 .3956 .0273 .2472 .6021 .4542 .1408 75 ASP 75 -.0277 -1.0518 999.9900 999.9900 .6856 -.1313 -1.8103 .2795 -.5913 -.3849 76 GLY 76 1.1139 999.9900 999.9900 999.9900 .3466 .7302 .3845 .6692 .5427 .6285 77 TYR 77 -.3370 -1.6488 999.9900 999.9900 .5630 -.4743 .1204 .6451 .4265 -.1315 78 ARG 78 -.5160 1.1781 999.9900 1.0776 .4837 .6602 -1.6269 .4259 -.4294 .3000 79 ILE 79 -.0918 -.0177 999.9900 999.9900 -1.0155 -.3750 -1.3647 .3878 -.3424 -.4204 80 HIS 80 -.7615 .6357 999.9900 999.9900 .5185 .1309 -.7097 .6320 .0730 .0630 81 ALA 81 -.7587 999.9900 999.9900 999.9900 .2908 -.2339 -.2794 .6795 .2800 -.0169 82 VAL 82 .3116 999.9900 -.2457 999.9900 .6734 .2464 -.7292 .4241 -.0565 .0868 83 ASP 83 -.0277 -1.4542 999.9900 999.9900 -.4783 -.6534 -1.1523 .6119 -.1232 -.5001 84 VAL 84 -2.0685 999.9900 -1.0788 999.9900 .8778 -.7565 .3756 .2710 .3146 -.3246 85 THR 85 .7717 999.9900 -.8810 999.9900 -.6102 -.2398 .6021 .4149 .4929 .0595 86 GLY 86 -1.0990 999.9900 999.9900 999.9900 -.0631 -.5810 .4674 .5797 .5298 -.0288 87 GLY 87 -.5417 999.9900 999.9900 999.9900 -.2990 -.4204 .5566 .6146 .5888 .0826 88 ASN 88 -.4415 1.1578 999.9900 999.9900 .3587 .3583 .4344 .6580 .5649 .4335 89 GLU 89 -1.6894 .4305 999.9900 -1.0323 1.0761 -.3038 -.4377 .5007 .1097 -.1920 90 ASP 90 999.9900 -.5059 999.9900 999.9900 999.9900 -.5059 -.1643 .4365 .1790 -.0779 Means: -.2630 -.4300 -.4458 .5172 .0467 -.1187 -.2539 .4068 .1298 -.0407 2.00 refined_4