1 GLU 1 999.9900 -.2670 999.9900 -1.0323 .2865 -.3376 .3469 .3183 .3313 -.0695 2 ALA 2 -1.8806 999.9900 999.9900 999.9900 .9520 -.4643 -1.2657 .1250 -.4544 -.5173 3 GLU 3 -1.6894 .7809 999.9900 -1.0323 .1264 -.4536 -1.4059 .0719 -.5439 -.5247 4 VAL 4 -3.4930 999.9900 -.2457 999.9900 -2.9040 -2.2143 -.4620 -1.3891 -1.0028 -1.6988 5 HIS 5 -3.0884 .3416 999.9900 999.9900 -1.6368 -1.4612 .1109 -.3611 -.1644 -.9268 6 ASN 6 -.7402 -.3904 999.9900 999.9900 .5940 -.1789 -.3193 -.1073 -.1956 -.1926 7 GLN 7 -3.1236 1.0195 999.9900 1.3059 -2.2865 -.7712 -1.2631 -1.3068 -1.2886 -.9424 8 LEU 8 -.0792 -3.3760 999.9900 999.9900 .9565 -.8329 -.2732 -.9727 -.6812 -.7489 9 GLU 9 -.4325 .0644 999.9900 -1.0323 -1.0906 -.6228 -1.3833 -.1711 -.6762 -.6743 10 ILE 10 .2593 .6227 999.9900 999.9900 -.8571 .0083 -.1156 .6062 .3055 .1031 11 LYS 11 -.2345 -2.1617 999.9900 .2495 -2.0338 -.7862 -.8696 -.1385 -.4431 -.7056 12 PHE 12 -.2560 .3647 999.9900 999.9900 -.0962 .0042 .4057 .6057 .5224 .2048 13 ARG 13 -.6502 .8164 999.9900 .1593 .1299 .1229 .3185 .6093 .4882 .2204 14 LEU 14 -.4282 .6236 999.9900 999.9900 .2381 .1445 .4879 .5293 .5121 .2902 15 THR 15 -.1166 999.9900 -.8810 999.9900 .6112 -.1288 .3809 .4080 .3967 .0805 16 ASP 16 .0771 -2.1980 999.9900 999.9900 .6587 -.4874 .6229 .5549 .5833 -.0569 17 GLY 17 .3894 999.9900 999.9900 999.9900 .5943 .4919 .3953 .6983 .5636 .5193 18 SER 18 -.3251 999.9900 -.7153 999.9900 .3749 -.2218 .3147 .4837 .4133 .0266 19 ASP 19 -.7969 -.9533 999.9900 999.9900 .0868 -.5545 -.0075 .3735 .2147 -.2595 20 ILE 20 -.4035 .6227 999.9900 999.9900 .4912 .2368 .4883 .1132 .2695 .2624 21 GLY 21 -1.0419 999.9900 999.9900 999.9900 -.1350 -.5885 .2684 .1495 .2023 -.1898 22 PRO 22 .3744 999.9900 999.9900 999.9900 .2426 .3085 .3027 .2207 .2548 .2851 23 LYS 23 -.4529 -2.1617 999.9900 1.1353 -.4103 -.1509 -.5611 .0382 -.2115 -.1825 24 ALA 24 -.9979 999.9900 999.9900 999.9900 .6708 -.1636 .2836 .6536 .4995 .1525 25 PHE 25 -.0168 -.4548 999.9900 999.9900 -2.2412 -.9043 -.0027 .2754 .1595 -.4880 26 PRO 26 .5449 999.9900 999.9900 999.9900 .7618 .6534 .6501 .4616 .5401 .6046 27 ASP 27 .1149 -1.0518 999.9900 999.9900 -.3226 -.4199 .2935 .5388 .4366 -.0855 28 ALA 28 -.6970 999.9900 999.9900 999.9900 -.3587 -.5279 .5681 .6802 .6335 .0481 29 THR 29 -.0343 999.9900 .0483 999.9900 .2056 .0732 .2151 .6532 .4706 .2176 30 THR 30 -.1761 999.9900 .4804 999.9900 .7246 .3429 .3202 .5707 .4663 .3839 31 VAL 31 -.2252 999.9900 .3968 999.9900 .1378 .1031 .6323 .6426 .6383 .3168 32 SER 32 .9076 999.9900 -.0289 999.9900 .8922 .5903 .3914 .5537 .4861 .5432 33 ALA 33 .5364 999.9900 999.9900 999.9900 .0212 .2788 .5873 .6836 .6435 .4572 34 LEU 34 .9913 .3419 999.9900 999.9900 .9730 .7687 -.0737 .2226 .0992 .4910 35 LYS 35 .8536 .8596 999.9900 -.4035 -1.2036 -.0595 .1108 .5951 .3933 .0583 36 GLU 36 .6116 .4207 999.9900 -1.0323 -.1867 -.0467 .5638 .6404 .6085 .1696 37 THR 37 1.2375 999.9900 .7650 999.9900 .5490 .8505 .0709 .5325 .3402 .6310 38 VAL 38 .7260 999.9900 -1.0788 999.9900 .1768 -.0586 .0069 .0511 .0327 -.0236 39 ILE 39 1.0115 -.0177 999.9900 999.9900 .5300 .5079 .3384 .6093 .4964 .4943 40 SER 40 1.0911 999.9900 -.0289 999.9900 .5740 .5454 .5378 .6718 .6160 .5692 41 GLU 41 -.4382 .5701 999.9900 -1.0323 -.6780 -.3946 .1284 .4994 .3449 -.1584 42 TRP 42 -.2197 .0906 999.9900 999.9900 -.9146 -.3479 .3095 .4295 .3795 -.0610 43 PRO 43 -2.3165 999.9900 999.9900 999.9900 .7618 -.7773 -.0235 .5179 .2923 -.2651 44 ARG 44 .3315 .6306 999.9900 .1593 -.0761 .2409 .6314 .5068 .5587 .3347 45 GLU 45 -.2702 -.3402 999.9900 1.1588 .0339 .1456 .4389 .2715 .3413 .2155 46 LYS 46 -2.7709 .5334 999.9900 .3546 .5595 -.1937 -.1049 .5973 .3047 -.0680 47 GLU 47 -.3386 1.1195 999.9900 -1.0323 .0339 -.0544 -.2760 .5559 .2093 .0104 48 ASN 48 -.2649 -.0024 999.9900 999.9900 .8079 .1802 .2616 .3469 .3113 .2298 49 GLY 49 -.5142 999.9900 999.9900 999.9900 .4883 -.0129 -.2281 .6224 .2444 .0921 50 PRO 50 .1879 999.9900 999.9900 999.9900 .7618 .4749 .3754 .5050 .4510 .4575 51 LYS 51 -2.7709 .6560 999.9900 .6506 -.6710 -.2969 .5508 .4798 .5094 -.0649 52 THR 52 .2328 999.9900 .0483 999.9900 .3342 .2051 .2910 .3477 .3241 .2508 53 VAL 53 -.8511 999.9900 -1.0788 999.9900 -.7002 -.8767 .0965 -.4407 -.2169 -.5948 54 LYS 54 .0635 .1550 999.9900 .6906 -2.0338 -.0868 .3999 .6746 .5601 .0915 55 GLU 55 -1.0629 1.0525 999.9900 -1.0323 .2101 -.2082 .3174 .5224 .4370 .0012 56 VAL 56 -.1817 999.9900 .6672 999.9900 -1.1891 -.2345 .3402 .6471 .5192 .0567 57 LYS 57 -.3161 -1.5918 999.9900 .8416 -.5755 -.1601 .5535 .4826 .5121 .0337 58 LEU 58 -.1775 -3.3760 999.9900 999.9900 .4227 -1.0436 -.1582 .4073 .1717 -.5763 59 ILE 59 .0187 .6227 999.9900 999.9900 .4912 .3775 -.2941 .5913 .2224 .2860 60 SER 60 -.5255 999.9900 -.0289 999.9900 .0747 -.1599 .2695 .4731 .3883 .0526 61 ALA 61 -3.4646 999.9900 999.9900 999.9900 .3801 -1.5422 -2.8261 .0391 -1.1547 -1.4679 62 GLY 62 -3.4864 999.9900 999.9900 999.9900 .5429 -1.4718 .5506 .3059 .4147 -.5217 63 LYS 63 -.3099 -2.9005 999.9900 1.0942 .7460 -.0552 .3222 .3255 .3241 .0531 64 VAL 64 -.4192 999.9900 -1.0788 999.9900 .7810 -.2390 .0885 .6305 .4047 .0004 65 LEU 65 -.7369 -3.3760 999.9900 999.9900 -.6084 -1.5737 -.1248 .2616 .1006 -.9169 66 GLU 66 -1.8465 .8225 999.9900 -1.0323 -1.8950 -.9878 .1058 .1633 .1394 -.6137 67 ASN 67 .1373 -1.5725 999.9900 999.9900 -.7214 -.7189 .3404 -1.1906 -.5527 -.6014 68 SER 68 -.1309 999.9900 .8786 999.9900 -.0193 .2428 .3774 .0031 .1591 .2218 69 LYS 69 -.8010 -.3555 999.9900 .4411 .5595 .0571 -.3162 .0866 -.0812 .0080 70 THR 70 -.4146 999.9900 .6346 999.9900 .6112 .2770 .3363 -.3337 -.0546 .1667 71 VAL 71 -.2793 999.9900 .8055 999.9900 .3827 .3030 .3919 .4687 .4367 .3539 72 LYS 72 .7090 .8340 999.9900 1.1526 .5062 .8709 .6667 .1553 .3684 .7395 73 ASP 73 .8349 -.2599 999.9900 999.9900 .9215 .4988 .4736 .5546 .5208 .5049 74 TYR 74 -.2520 .8463 999.9900 999.9900 .7784 .4576 .3803 .6353 .5290 .4777 75 ARG 75 -.3136 -1.6149 999.9900 .5548 .7064 -.0225 -.3197 .5667 .1973 .0192 76 SER 76 .1093 999.9900 .6576 999.9900 .3425 .3698 .0212 .4516 .2723 .3164 77 PRO 77 -1.5515 999.9900 999.9900 999.9900 -1.6867 -1.6191 .4745 .3087 .3778 -.6138 78 VAL 78 -4.3409 999.9900 -1.0788 999.9900 .7394 -1.5601 -.6102 -.9895 -.8314 -1.2560 79 SER 79 -3.7598 999.9900 .3727 999.9900 .3088 -1.0261 .5450 .1410 .3093 -.4785 80 ASN 80 -.3935 .2165 999.9900 999.9900 -1.7070 -.6280 .5215 .3932 .4467 -.1939 81 LEU 81 -1.1383 .5280 999.9900 999.9900 .9730 .1209 -1.2223 .0257 -.4943 -.1668 82 ALA 82 -1.8806 999.9900 999.9900 999.9900 .6708 -.6049 -1.0877 .4594 -.1853 -.4595 83 GLY 83 -3.4864 999.9900 999.9900 999.9900 -.3452 -1.9158 -.5169 .4642 .0282 -.9711 84 ALA 84 -1.1160 999.9900 999.9900 999.9900 -.8374 -.9767 -.4768 .6873 .2022 -.4357 85 VAL 85 .3116 999.9900 .4980 999.9900 -.5257 .0947 -.5027 .3216 -.0218 .0206 86 THR 86 .4874 999.9900 .4804 999.9900 .1092 .3590 -.0919 .5870 .3041 .3144 87 THR 87 .0164 999.9900 .0483 999.9900 .2056 .0901 -1.0305 .5855 -.0878 -.0350 88 MET 88 -.2651 -1.3058 999.9900 .9587 .7725 .0401 -1.0721 .2115 -.3233 -.1167 89 HIS 89 -.8113 .6809 999.9900 999.9900 -.1902 -.1068 .1472 .5238 .3669 .0701 90 VAL 90 -.0288 999.9900 -.2457 999.9900 -.0367 -.1037 -1.7693 .2667 -.5816 -.3628 91 ILE 91 .3543 -.3653 999.9900 999.9900 .4509 .1466 -1.6143 .1830 -.5659 -.1983 92 ILE 92 -.0022 -2.2551 999.9900 999.9900 -.1449 -.8007 -.9368 .5388 -.0760 -.5600 93 GLN 93 -1.0647 1.2376 999.9900 1.3059 -.2736 .3013 .0626 .4811 .3067 .2914 94 ALA 94 -.1744 999.9900 999.9900 999.9900 .0817 -.0463 .5150 .6418 .5890 .2660 95 PRO 95 -3.0630 999.9900 999.9900 999.9900 .6188 -1.2221 .3841 .5961 .5078 -.3660 96 VAL 96 -1.5541 999.9900 -.5532 999.9900 .4426 -.5549 -.2541 .4942 .1824 -.2849 97 THR 97 -2.5412 999.9900 -.2947 999.9900 -.3332 -1.0564 -.0447 .6349 .3517 -.5158 98 GLU 98 -1.1499 -.9977 999.9900 -1.0323 -.6780 -.9645 .0604 .1074 .0878 -.6150 99 LYS 99 -.2345 1.1488 999.9900 1.0822 -1.2036 .3750 -.0310 .5203 .2906 .3378 100 GLU 100 -.7937 .6231 999.9900 .3501 .4218 .1503 .3005 .5540 .4484 .2426 101 LYS 101 999.9900 .7114 999.9900 .4411 999.9900 .5312 .5796 .5158 .5432 .5378 Means: -.6332 -.2434 -.0206 .2953 -.0321 -.2057 -.0165 .3132 .1753 -.0688 2.00 refined_1