1 MET 1 999.9900 -2.5481 999.9900 .9587 .9122 -.2258 -.0715 .4809 .2298 -.0536 2 THR 2 -.0475 999.9900 -.8810 999.9900 .3342 -.1981 .0421 .6564 .4004 .0208 3 GLU 3 -.4615 .0891 999.9900 .3501 .2491 .0567 -2.9531 .3216 -1.0429 -.4008 4 VAL 4 -.0463 999.9900 -.5532 999.9900 .6959 .0321 -1.0521 .5728 -.1042 -.0766 5 TYR 5 .5758 -1.5559 999.9900 999.9900 -1.9776 -.9859 .3068 .6530 .5088 -.3996 6 ASP 6 -.0277 -.7868 999.9900 999.9900 .7118 -.0342 -1.9813 -.0352 -.8461 -.4238 7 LEU 7 -.7230 -2.9612 999.9900 999.9900 .5293 -1.0516 -.9405 -.1992 -.5081 -.8589 8 GLU 8 -.7635 .6046 999.9900 -1.0323 -.6780 -.4673 -.6424 .4394 -.0113 -.3453 9 ILE 9 .0813 .6227 999.9900 999.9900 .2717 .3253 -1.2225 .5790 -.1716 .0665 10 THR 10 .3531 999.9900 -.8810 999.9900 .3342 -.0646 -2.9253 .4409 -.9617 -.5356 11 THR 11 .2973 999.9900 -.8810 999.9900 .4476 -.0454 -4.5815 .3117 -1.7271 -.8812 12 ASN 12 .3666 -.2320 999.9900 999.9900 .6279 .2542 .0660 .4238 .2747 .2505 13 ALA 13 -1.9992 999.9900 999.9900 999.9900 .4419 -.7786 .1948 .6172 .4412 -.1863 14 THR 14 .4909 999.9900 .4804 999.9900 -.6102 .1204 -.0191 .6174 .3522 .1919 15 ASP 15 -.2149 -1.7735 999.9900 999.9900 -.1266 -.7050 .5454 .4929 .5148 -.2153 16 PHE 16 -.1586 .5902 999.9900 999.9900 .7573 .3963 .2148 .5507 .4107 .3909 17 PRO 17 .5449 999.9900 999.9900 999.9900 -.1935 .1757 .3561 .5690 .4803 .3191 18 MET 18 -.4857 .5321 999.9900 .9587 -.3043 .1752 .3705 .6416 .5287 .2855 19 GLU 19 -.4269 1.1195 999.9900 -1.0323 .6424 .0757 .3932 .5696 .4961 .2109 20 LYS 20 -.6340 -1.5918 999.9900 .5761 .1791 -.1789 -.2465 .3529 .1032 -.1126 21 LYS 21 -.2858 .8596 999.9900 .1140 .8827 .3369 .4854 .4268 .4512 .3710 22 TYR 22 .1961 .2775 999.9900 999.9900 -.0463 .1424 .5089 .1560 .3030 .2184 23 PRO 23 .3744 999.9900 999.9900 999.9900 .4021 .3882 .3544 .4417 .4053 .3931 24 ALA 24 -.4579 999.9900 999.9900 999.9900 .2908 -.0835 .4510 .6418 .5623 .2314 25 GLY 25 -.2001 999.9900 999.9900 999.9900 .8016 .3007 .1691 .4952 .3502 .3164 26 MET 26 -1.0204 -2.0676 999.9900 .9587 -.8385 -.7419 -.0116 -1.2797 -.7513 -.7098 27 SER 27 -.3328 999.9900 -.7153 999.9900 .5991 -.1497 .4620 .4891 .4778 .1004 28 LEU 28 .8786 -2.3037 999.9900 999.9900 .7348 -.2301 .0650 .5815 .3663 -.0088 29 ASN 29 1.3908 1.0524 999.9900 999.9900 .9106 1.1179 .5288 .6300 .5879 .9025 30 ASP 30 .9343 -1.0518 999.9900 999.9900 .1337 .0054 .6715 .5160 .5808 .2407 31 LEU 31 .9913 -1.2835 999.9900 999.9900 .2381 -.0180 .3210 .3326 .3277 .1199 32 LYS 32 .9451 .5574 999.9900 -.4035 .5850 .2561 -.8540 .3059 -.1774 .1046 33 LYS 33 .9480 .4277 999.9900 .4411 -.3378 .3840 -.7778 -.1227 -.3956 .1457 34 LYS 34 .8536 -.2178 999.9900 .4411 .0060 .3048 .6256 .2456 .4039 .3422 35 LEU 35 1.1349 .5655 999.9900 999.9900 .0933 .5979 -.2290 .5021 .1975 .4133 36 GLU 36 .8733 .6194 999.9900 1.7325 -1.2865 .4847 -1.4435 .3017 -.4255 .1328 37 LEU 37 .8475 .5315 999.9900 999.9900 .5787 .6526 .3133 .5735 .4651 .5689 38 VAL 38 -1.1682 999.9900 -.2457 999.9900 -.3121 -.5753 .3700 .5869 .4965 -.1538 39 VAL 39 -.2954 999.9900 -.0276 999.9900 .3827 .0199 .3871 .5512 .4828 .1996 40 GLY 40 .6686 999.9900 999.9900 999.9900 .4303 .5494 .3003 .5620 .4457 .4903 41 THR 41 -2.0114 999.9900 -.8810 999.9900 -1.1761 -1.3562 .4083 .5183 .4725 -.6284 42 THR 42 -.1094 999.9900 -.8810 999.9900 -2.7258 -1.2387 -.2606 .4099 .1305 -.7134 43 VAL 43 .1911 999.9900 .6672 999.9900 .6734 .5106 .0532 .2415 .1631 .3653 44 ASP 44 .9343 -1.3328 999.9900 999.9900 .1786 -.0733 .5916 .6918 .6501 .2127 45 SER 45 .2458 999.9900 .3727 999.9900 .4364 .3517 -1.3401 .1934 -.4456 -.0183 46 MET 46 -.4143 -1.5870 999.9900 .9587 -.8385 -.4703 -.1627 .0577 -.0342 -.3310 47 ARG 47 -.4636 -.7463 999.9900 .1593 .4407 -.0901 .1245 .2381 .1907 -.0126 48 ILE 48 .5210 -.0236 999.9900 999.9900 -.7199 -.0742 -1.4181 .5306 -.2814 -.2220 49 GLN 49 -.2750 -.7946 999.9900 1.3059 -.0576 .0446 -2.1681 .1963 -.7889 -.2989 50 LEU 50 .0986 -1.7966 999.9900 999.9900 .6258 -.3574 -.3598 .3166 .0348 -.2231 51 PHE 51 .1032 .1357 999.9900 999.9900 .0736 .1042 -.3782 .4178 .0862 .0704 52 ASP 52 -.5058 -.3515 999.9900 999.9900 -2.9873 -1.2815 -2.9692 -.1601 -1.3305 -1.3948 53 GLY 53 .1294 999.9900 999.9900 999.9900 .2296 .1795 .3196 -.0072 .1380 .1678 54 ASP 54 -2.3854 -.5059 999.9900 999.9900 -.1878 -1.0264 .5335 -.0352 .2018 -.5162 55 ASP 55 -1.2415 -.7325 999.9900 999.9900 -.2530 -.7423 .1146 .5824 .3875 -.3060 56 GLN 56 -.1966 .6727 999.9900 1.3059 .6605 .6106 -.6546 .5132 .0266 .3835 57 LEU 57 -.2787 .5315 999.9900 999.9900 -.7775 -.1749 .3949 .6736 .5575 .1088 58 LYS 58 -.4760 .1761 999.9900 .9953 -.3378 .2706 .5651 .6302 .6030 .3640 59 GLY 59 -1.1938 999.9900 999.9900 999.9900 .7883 -.2028 .5697 .6358 .6064 .2000 60 GLU 60 -.5863 -.7564 999.9900 .3501 -1.2865 -.5698 -.6620 .3848 -.0514 -.4260 61 LEU 61 -3.7702 .8730 999.9900 999.9900 -1.5756 -1.4909 -1.0512 .3109 -.2567 -1.0426 62 THR 62 -4.2065 999.9900 -.8810 999.9900 .5490 -1.5128 .2624 -.9418 -.4401 -1.0436 63 ASP 63 -3.3417 -.7868 999.9900 999.9900 -2.9873 -2.3719 .6131 .6257 .6205 -1.1754 64 GLY 64 -.1011 999.9900 999.9900 999.9900 .4883 .1936 .3152 -.3045 -.0291 .0995 65 ALA 65 -.5686 999.9900 999.9900 999.9900 .2671 -.1508 .1441 .3815 .2826 .0560 66 LYS 66 -2.1934 .0381 999.9900 .3240 .3573 -.2300 -.4496 .4053 .0491 -.1706 67 SER 67 .1787 999.9900 -.7153 999.9900 .1994 -.1124 -3.9070 .4206 -1.3826 -.7647 68 LEU 68 .2140 .5521 999.9900 999.9900 .4504 .4055 -.1837 -.0480 -.1046 .1970 69 LYS 69 1.0838 .8340 999.9900 .4411 .6340 .6868 .5557 .5412 .5472 .6473 70 ASP 70 .9343 -1.4992 999.9900 999.9900 .6587 .0313 .6909 .6162 .6473 .2802 71 LEU 71 -.2213 .8847 999.9900 999.9900 .7348 .4661 .2319 .5590 .4227 .4378 72 GLY 72 .1996 999.9900 999.9900 999.9900 -.1733 .0131 .2624 .6577 .4820 .2366 73 VAL 73 -.6856 999.9900 .6672 999.9900 .6734 .2183 -.0795 .5693 .2990 .2290 74 ARG 74 -2.0927 .3427 999.9900 1.3169 .1299 .2027 .2724 .5800 .4519 .2666 75 ASP 75 -.1718 -1.3328 999.9900 999.9900 .5431 -.3205 -1.5918 .3573 -.4548 -.4392 76 GLY 76 .6767 999.9900 999.9900 999.9900 .7883 .7325 .6273 .5837 .6031 .6690 77 TYR 77 -.5197 -.6802 999.9900 999.9900 .1301 -.3566 -.1597 .5428 .2501 -.1373 78 ARG 78 -.2265 1.0858 999.9900 .1593 .0662 .2489 -.2383 .2261 .0326 .1760 79 ILE 79 .2593 .6122 999.9900 999.9900 .7045 .5253 -.4736 .5403 .1178 .3285 80 HIS 80 -.3815 .4861 999.9900 999.9900 .5185 .2077 -.1352 .5598 .2702 .2095 81 ALA 81 -.7688 999.9900 999.9900 999.9900 .7881 .0096 .3671 .5545 .4764 .2352 82 VAL 82 -1.0844 999.9900 -1.0788 999.9900 -.4490 -.8707 -.2603 .5800 .2299 -.4585 83 ASP 83 -.6293 -1.0518 999.9900 999.9900 .6856 -.3319 -.7492 .6108 .0442 -.2268 84 VAL 84 -1.5970 999.9900 -.5532 999.9900 .3189 -.6104 .4942 .6354 .5765 -.1403 85 THR 85 .8748 999.9900 -.2947 999.9900 .5164 .3655 .3791 .3794 .3793 .3710 86 GLY 86 -.3460 999.9900 999.9900 999.9900 .3016 -.0222 .5470 .6912 .6271 .2984 87 GLY 87 .5273 999.9900 999.9900 999.9900 -.0631 .2321 .4824 .6324 .5658 .3948 88 ASN 88 -.4753 .5271 999.9900 999.9900 .5588 .2035 .3168 .3729 .3495 .2601 89 GLU 89 -3.2255 .8793 999.9900 -1.0323 .4218 -.7392 .4175 -1.0317 -.4279 -.5952 90 ASP 90 999.9900 -2.4630 999.9900 999.9900 999.9900 -2.4630 .4217 -.9794 -.3789 -1.0069 Means: -.2906 -.3111 -.4046 .4386 .0729 -.1021 -.2382 .3670 .1132 -.0355 2.00 refined_9