1 MET 1 999.9900 .8267 999.9900 .9587 -.1136 .5573 -.2353 .5453 .1905 .3964 2 GLY 2 -3.4864 999.9900 999.9900 999.9900 -1.1231 -2.3047 -1.1634 .6711 -.1442 -1.2754 3 HIS 3 -1.1973 -.0777 999.9900 999.9900 .8552 -.1399 .5086 -.1615 .1177 -.0145 4 HIS 4 .2743 -.7214 999.9900 999.9900 -1.6368 -.6946 .3116 -1.4876 -.7379 -.6520 5 HIS 5 -.9209 -1.0384 999.9900 999.9900 -.0263 -.6619 -.0738 .1973 .0843 -.3724 6 HIS 6 -.0587 .2773 999.9900 999.9900 .4328 .2171 .3150 .3979 .3633 .2728 7 HIS 7 -1.0475 .2086 999.9900 999.9900 .4328 -.1354 .3940 .4207 .4096 .0817 8 HIS 8 .0561 .4588 999.9900 999.9900 .5185 .3444 -.3603 .5489 .1701 .2444 9 LEU 9 -1.7422 -2.4128 999.9900 999.9900 .7348 -1.1401 -.3934 .1700 -.0648 -.7287 10 GLU 10 -.3103 .8793 999.9900 -1.0323 .0339 -.1074 .0176 .4504 .2700 .0064 11 MET 11 -1.0204 .8879 999.9900 .9587 .7725 .3997 -.1991 .3795 .1384 .2965 12 ALA 12 -.5615 999.9900 999.9900 999.9900 .6550 .0468 -1.2662 .6320 -.1589 -.1352 13 SER 13 -1.7828 999.9900 .6576 999.9900 -.6377 -.5876 -.6659 .2349 -.1404 -.4388 14 GLU 14 -1.6450 .8332 999.9900 -1.0323 -2.5035 -1.0869 -.3631 -.0283 -.1678 -.7898 15 GLU 15 -1.9801 -.3402 999.9900 .3501 .0339 -.4841 .4581 .2465 .3347 -.2053 16 GLY 16 .9290 999.9900 999.9900 999.9900 -2.9933 -1.0321 .3832 .6437 .5279 -.2593 17 GLN 17 -.2658 -.2368 999.9900 1.3059 -1.2230 -.1049 -2.9957 -.4377 -1.5036 -.6422 18 VAL 18 .3894 999.9900 .7395 999.9900 .2505 .4598 .0330 .0328 .0329 .2890 19 ILE 19 .1597 .6227 999.9900 999.9900 1.0081 .5969 .0353 .3789 .2358 .4410 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .9520 -.2489 -.1933 .6829 .3178 -.0021 21 CYS 21 -.0684 999.9900 .8629 999.9900 1.0610 .6185 -.9786 .5699 -.0753 .2894 22 HIS 22 .0380 .2086 999.9900 999.9900 -.0263 .0734 .4651 .6398 .5670 .2650 23 THR 23 .1631 999.9900 .4804 999.9900 -.1184 .1750 .3590 .6223 .5126 .3013 24 VAL 24 -.6856 999.9900 .6672 999.9900 .6734 .2183 .5169 .5643 .5446 .3472 25 GLU 25 .8733 -.4584 999.9900 -1.0323 .2101 -.1018 .5748 .6100 .5954 .1296 26 THR 26 1.2375 999.9900 .0483 999.9900 .5490 .6116 .6240 .6319 .6286 .6181 27 TRP 27 .9545 .6993 999.9900 999.9900 .9378 .8639 .2674 .1704 .2108 .6059 28 ASN 28 1.3908 -.5009 999.9900 999.9900 .1585 .3495 .6087 .4657 .5253 .4246 29 GLU 29 .8733 .7809 999.9900 .3501 .7127 .6792 .5839 .6203 .6051 .6535 30 GLN 30 1.2265 .4956 999.9900 1.3059 .5113 .8848 -.5300 .5782 .1165 .5979 31 LEU 31 .6296 .8847 999.9900 999.9900 .0933 .5359 -2.1144 .5636 -.5522 .0114 32 GLN 32 1.0064 .1562 999.9900 1.3059 .2680 .6841 .4736 .5956 .5448 .6343 33 LYS 33 .9451 .8340 999.9900 .5131 -.1497 .5312 .6498 .4903 .5568 .5423 34 ALA 34 -.2135 999.9900 999.9900 999.9900 .5367 .1616 .6100 .6745 .6476 .4019 35 ASN 35 .2867 -1.5725 999.9900 999.9900 .1585 -.3758 .2021 .3529 .2900 -.1145 36 GLU 36 .5470 .6046 999.9900 -1.0323 -1.5390 -.3549 .6451 .5660 .5989 -.0348 37 SER 37 .4533 999.9900 .8786 999.9900 .8922 .7414 .5567 .6258 .5970 .6813 38 LYS 38 -1.2734 1.0562 999.9900 .3546 -.8987 -.0813 -.6807 .2105 -.1608 -.1253 39 THR 39 -.3748 999.9900 -.2947 999.9900 .7246 .0183 -3.1310 .2373 -1.1662 -.5677 40 LEU 40 -.2022 -1.4036 999.9900 999.9900 -.8739 -.8266 -.7168 -.0614 -.3345 -.6516 41 VAL 41 .0764 999.9900 -.5532 999.9900 .6734 .0656 -.1565 .4766 .2128 .1033 42 VAL 42 .3116 999.9900 -1.0788 999.9900 .6734 -.0313 -.9154 .5975 -.0329 -.0823 43 VAL 43 .4077 999.9900 .8662 999.9900 .1378 .4705 -.4930 .5731 .1289 .2984 44 ASP 44 .1056 -1.3328 999.9900 999.9900 -.4783 -.5685 .1462 .4022 .2955 -.2314 45 PHE 45 -.2560 .8396 999.9900 999.9900 -.3041 .0932 -.2588 .5915 .2372 .1224 46 THR 46 -.5585 999.9900 -.2947 999.9900 -.0562 -.3032 -.7136 .5207 .0064 -.2205 47 ALA 47 -.7739 999.9900 999.9900 999.9900 -.1496 -.4618 .3444 .4489 .4053 -.0326 48 SER 48 .8349 999.9900 -.7153 999.9900 .4364 .1853 .3186 .4718 .4080 .2693 49 TRP 49 -1.3140 .6759 999.9900 999.9900 .2792 -.1197 .3770 .5655 .4870 .1167 50 CYS 50 .2247 -1.0630 999.9900 .2382 .8268 .0567 .6627 .6690 .6664 .2597 51 GLY 51 -1.8567 999.9900 999.9900 999.9900 .7883 -.5342 .3466 .3278 .3362 -.0985 52 PRO 52 .6171 999.9900 999.9900 999.9900 .7618 .6895 .3248 .4980 .4258 .5504 53 CYS 53 1.4696 -1.5342 999.9900 .2382 .4013 .1437 .4194 .5264 .4818 .2534 54 ARG 54 .6655 -2.8571 999.9900 .7862 .4407 -.0357 .1948 .1642 .1770 .0258 55 PHE 55 .8041 .5747 999.9900 999.9900 -.9498 .1430 .2700 .5655 .4423 .2529 56 ILE 56 -1.4952 -1.1818 999.9900 999.9900 .2216 -.8185 .2354 .6172 .4581 -.3206 57 ALA 57 .0860 999.9900 999.9900 999.9900 .5367 .3113 -.6588 -.3474 -.4772 -.0959 58 PRO 58 .6171 999.9900 999.9900 999.9900 .4949 .5560 .4836 .5897 .5455 .5464 59 PHE 59 -.0639 .5389 999.9900 999.9900 .2815 .2521 .4652 .5249 .5000 .3493 60 PHE 60 .7405 .7639 999.9900 999.9900 .2172 .5739 .4130 .4854 .4552 .5240 61 ALA 61 .8001 999.9900 999.9900 999.9900 .2908 .5454 .6218 .6848 .6585 .5994 62 ASP 62 .6354 -1.7105 999.9900 999.9900 -1.1781 -.7511 .2398 .4118 .3401 -.3203 63 LEU 63 .8786 -.8778 999.9900 999.9900 .5293 .1767 .4477 .5692 .5185 .3094 64 ALA 64 .9879 999.9900 999.9900 999.9900 .7881 .8880 .5240 .6740 .6115 .7435 65 LYS 65 .6780 .7020 999.9900 1.1993 -.3378 .6882 .4257 .5468 .4964 .6305 66 LYS 66 .0419 -.2695 999.9900 .2868 -1.4057 -.2120 .3444 .6134 .5013 -.0146 67 LEU 67 -1.0430 .9108 999.9900 999.9900 -.1229 -.0850 .1785 .4557 .3402 .0758 68 PRO 68 -.8358 999.9900 999.9900 999.9900 .1827 -.3265 .5839 .5176 .5452 .1121 69 ASN 69 .3369 -.8859 999.9900 999.9900 .7224 .0578 .3910 .5335 .4741 .2196 70 VAL 70 .4158 999.9900 .8662 999.9900 .6025 .6281 -.2727 .6122 .2435 .4448 71 LEU 71 -.4065 .5315 999.9900 999.9900 .3346 .1532 .2790 .5450 .4342 .2567 72 PHE 72 .0490 -1.1403 999.9900 999.9900 .7193 -.1240 -.3874 .5948 .1856 -.0329 73 LEU 73 -.5127 -1.1113 999.9900 999.9900 .1315 -.4975 .1102 .3213 .2333 -.2122 74 LYS 74 -.9887 .0381 999.9900 .1731 .8457 .0482 -.8301 .3833 -.1223 -.0294 75 VAL 75 .4077 999.9900 .4980 999.9900 .8778 .5945 .0367 .5626 .3435 .4766 76 ASP 76 -.1054 -1.1646 999.9900 999.9900 -.0689 -.4463 -.8460 .5346 -.0406 -.3300 77 THR 77 .1314 999.9900 -.8810 999.9900 .5164 -.0777 .4092 .2534 .3183 .0859 78 ASP 78 .2706 -.7325 999.9900 999.9900 -1.8780 -.7800 .2624 .2505 .2555 -.3654 79 GLU 79 -1.4314 .6194 999.9900 -1.0323 .0814 -.4407 -.0659 .5359 .2852 -.2155 80 LEU 80 -1.7112 -1.8410 999.9900 999.9900 .4774 -1.0249 -.4965 .5662 .1234 -.6010 81 LYS 81 1.2214 .6560 999.9900 .2495 .1791 .5111 .2763 .5868 .4574 .4884 82 SER 82 1.1864 999.9900 -.7153 999.9900 .8558 .4423 .2609 .4564 .3749 .4088 83 VAL 83 1.0462 999.9900 .3968 999.9900 .2505 .5645 .6325 .6102 .6195 .5872 84 ALA 84 .9879 999.9900 999.9900 999.9900 .9520 .9699 .5886 .6807 .6423 .8023 85 SER 85 .9076 999.9900 -.0289 999.9900 .1597 .3462 .5330 .6304 .5898 .4404 86 ASP 86 1.3227 -2.4630 999.9900 999.9900 .6310 -.1698 .4433 .6952 .5902 .1258 87 TRP 87 -.7928 .5766 999.9900 999.9900 .0811 -.0451 .1956 .5789 .4192 .1279 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 -.0105 -.8679 -.0527 .5410 .2936 -.3119 89 ILE 89 -1.4270 .6227 999.9900 999.9900 .3195 -.1616 .2125 .6485 .4668 .0752 90 GLN 90 -1.4152 .6816 999.9900 1.3059 .7486 .3302 .4052 .6554 .5512 .3969 91 ALA 91 -.9979 999.9900 999.9900 999.9900 .7881 -.1049 .1582 .6692 .4563 .1544 92 MET 92 -.3657 .8879 999.9900 .9587 -1.9874 -.1266 .6071 .2137 .3776 .0524 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.6674 -.8805 -.7162 .6657 .0899 -.4529 94 THR 94 .4874 999.9900 1.6096 999.9900 .1092 .7354 -.7568 .5812 .0237 .4061 95 PHE 95 -.2457 .1608 999.9900 999.9900 .2172 .0441 -2.2912 .4576 -.6877 -.3403 96 MET 96 -.3206 .0756 999.9900 .9587 .3104 .2560 -1.2826 .5386 -.2202 .0467 97 PHE 97 -.2255 .5510 999.9900 999.9900 .7193 .3483 -2.9350 .4934 -.9351 -.2793 98 LEU 98 -.9033 -3.3760 999.9900 999.9900 -.3368 -1.5387 -2.1133 .2101 -.7580 -1.3039 99 LYS 99 -.4529 .4325 999.9900 1.1993 .2547 .5266 -.3812 .5133 .1406 .3950 100 GLU 100 -1.4621 .1870 999.9900 .3501 -.1261 -.2628 .3312 .2721 .2967 -.0746 101 GLY 101 .9055 999.9900 999.9900 999.9900 -1.1231 -.1088 .3197 .5735 .4607 .1689 102 LYS 102 -.3543 -1.9682 999.9900 -.4035 -1.0384 -.8336 .1540 .3254 .2540 -.5269 103 ILE 103 -.4584 .6227 999.9900 999.9900 1.0081 .3908 .4196 .6394 .5478 .4463 104 LEU 104 -2.5767 .8730 999.9900 999.9900 -.9806 -.8948 -.0173 .6259 .3579 -.4151 105 ASP 105 -.6293 -1.0518 999.9900 999.9900 .7118 -.3231 -1.3577 .5205 -.2621 -.3613 106 LYS 106 -.2345 .1550 999.9900 .5131 .2547 .2403 -.0351 .6774 .3805 .2634 107 VAL 107 .3894 999.9900 .7395 999.9900 .3827 .5039 -.0327 .5933 .3325 .4144 108 VAL 108 .3116 999.9900 -1.0788 999.9900 .6503 -.0389 .0505 .4789 .3004 .0825 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .3016 -.1343 .1703 .4387 .3194 .0851 110 ALA 110 -1.8806 999.9900 999.9900 999.9900 -1.8670 -1.8738 -.6363 .2578 -.1147 -1.0315 111 LYS 111 -.9887 1.1488 999.9900 .7677 -2.0338 -.0677 -1.5799 .4132 -.4172 -.2150 112 LYS 112 .9480 .8596 999.9900 1.4762 .2547 1.0029 .2998 .4836 .4070 .8283 113 ASP 113 1.0815 -.5889 999.9900 999.9900 .2628 .2518 .6482 .6591 .6546 .4125 114 GLU 114 .6833 1.0486 999.9900 .3501 .3899 .6180 .5536 .3147 .4142 .5567 115 LEU 115 1.1349 .3099 999.9900 999.9900 .2381 .5610 .2019 .5901 .4283 .4950 116 GLN 116 .8469 .2375 999.9900 1.3059 .7055 .7740 .2354 .3766 .3178 .6180 117 SER 117 .8651 999.9900 .3727 999.9900 .1597 .4659 .4108 .5779 .5083 .4773 118 THR 118 .7717 999.9900 .0483 999.9900 -.6102 .0699 .2085 .4950 .3756 .1827 119 ILE 119 1.0067 .6227 999.9900 999.9900 .5300 .7198 .5827 .6255 .6077 .6735 120 ALA 120 .8001 999.9900 999.9900 999.9900 .3801 .5901 .5325 .6528 .6027 .5914 121 LYS 121 .9480 .5334 999.9900 .2495 .2547 .4470 .1025 .2578 .1931 .3708 122 HIS 122 -.5879 .0552 999.9900 999.9900 .5967 .0213 .5612 .6106 .5900 .2471 123 LEU 123 -1.2495 -1.0719 999.9900 999.9900 .7753 -.5154 .1676 .0972 .1265 -.2563 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .2847 .6087 .4699 .4467 Means: -.0960 -.1125 .1705 .4741 .0918 .0425 -.0528 .4523 .2412 .1039 2.00 refined_3