1 MET 1 999.9900 .8879 999.9900 .9587 .9122 .9196 .3814 .5672 .4828 .7415 2 GLY 2 -1.8567 999.9900 999.9900 999.9900 .6890 -.5839 .1066 .6263 .3953 -.1087 3 HIS 3 -1.0475 -.1263 999.9900 999.9900 -.0263 -.4001 -.0798 .2519 .1137 -.2056 4 HIS 4 .1245 -1.0384 999.9900 999.9900 -1.6368 -.8502 .3720 -.0910 .1020 -.4539 5 HIS 5 -3.0884 -.4813 999.9900 999.9900 -.6493 -1.4063 .1686 -.0759 .0260 -.8253 6 HIS 6 -2.5191 .5385 999.9900 999.9900 .5967 -.4613 .0706 .1622 .1240 -.2302 7 HIS 7 -.0795 .2086 999.9900 999.9900 -1.6368 -.5025 .1879 .0168 .0881 -.2606 8 HIS 8 -3.0884 .2436 999.9900 999.9900 .1122 -.9109 .5532 .1938 .3436 -.3971 9 LEU 9 -3.7702 -1.4036 999.9900 999.9900 -.5333 -1.9024 -.2485 .4659 .1682 -1.0980 10 GLU 10 -2.5676 -2.8418 999.9900 -1.0323 .3568 -1.5212 -.0811 -.0814 -.0813 -1.0412 11 MET 11 -2.6662 -1.5870 999.9900 .9587 .0476 -.8117 -.6438 -.1324 -.3455 -.6705 12 ALA 12 -3.4646 999.9900 999.9900 999.9900 -1.6579 -2.5612 .5254 .0861 .2691 -1.1278 13 SER 13 -2.4175 999.9900 1.0592 999.9900 -.1819 -.5134 -.2773 .1597 -.0223 -.3316 14 GLU 14 -3.2255 .8225 999.9900 -1.0323 .4526 -.7457 .3227 -.2751 -.0260 -.4892 15 GLU 15 -1.3476 -.4584 999.9900 .3501 .7127 -.1858 .1458 .3156 .2448 -.0470 16 GLY 16 1.0314 999.9900 999.9900 999.9900 .8897 .9606 -.1426 .6175 .2797 .5990 17 GLN 17 -.3640 -.4838 999.9900 1.3059 .0346 .1232 -2.9068 .4651 -.9398 -.3248 18 VAL 18 -.3909 999.9900 -1.0788 999.9900 -.3121 -.5939 -.1529 -.1742 -.1653 -.4218 19 ILE 19 -.3198 .6227 999.9900 999.9900 .4912 .2647 .3200 -.0753 .0895 .2078 20 ALA 20 -1.0292 999.9900 999.9900 999.9900 .7881 -.1206 -.1376 .6543 .3243 .0689 21 CYS 21 .2570 999.9900 .8629 999.9900 -.3261 .2646 -1.2003 .6331 -.1308 .0453 22 HIS 22 -.4447 -1.1713 999.9900 999.9900 .3381 -.4260 .5271 .6107 .5759 -.0280 23 THR 23 .3976 999.9900 .4804 999.9900 .4476 .4418 .3252 .6515 .5155 .4604 24 VAL 24 .3707 999.9900 .4980 999.9900 .7810 .5499 .2533 .6325 .4745 .5071 25 GLU 25 .1185 .7809 999.9900 -1.0323 .5112 .0945 .6095 .4260 .5025 .2356 26 THR 26 1.1372 999.9900 .6346 999.9900 .4476 .7398 .6511 .6202 .6331 .6981 27 TRP 27 .9545 .2071 999.9900 999.9900 .4467 .5361 .3956 .3533 .3710 .4714 28 ASN 28 .9642 -.5009 999.9900 999.9900 .3127 .2587 .6579 .3928 .5032 .3653 29 GLU 29 .7157 .7809 999.9900 1.1588 .0339 .6723 .6617 .6928 .6798 .6740 30 GLN 30 1.2265 .4956 999.9900 1.3059 .2680 .8240 -.8254 .5098 -.0465 .4967 31 LEU 31 .9913 .8847 999.9900 999.9900 .4227 .7662 -.9657 .6617 -.0164 .3989 32 GLN 32 1.2265 .6816 999.9900 1.3059 -.0576 .7891 .6517 .5226 .5764 .7218 33 LYS 33 .9451 .8340 999.9900 .5761 -.5755 .4711 .6257 .6596 .6455 .5201 34 ALA 34 .7636 999.9900 999.9900 999.9900 -.0105 .3765 .6040 .6904 .6544 .5118 35 ASN 35 .2867 .1235 999.9900 999.9900 .1585 .1896 .3433 .3805 .3650 .2585 36 GLU 36 1.0761 -.3559 999.9900 -1.0323 -1.0906 -.3507 .4807 .6579 .5841 -.0440 37 SER 37 .1093 999.9900 .3727 999.9900 -.6377 -.0519 .2188 .5216 .3955 .1170 38 LYS 38 -1.0228 .6458 999.9900 .6177 -.0430 .1631 -.8019 .4926 -.0468 .0723 39 THR 39 -.3748 999.9900 -.8810 999.9900 .2932 -.3209 -3.4112 .4824 -1.1399 -.7783 40 LEU 40 -.2022 -1.7966 999.9900 999.9900 -1.3910 -1.1300 -.4936 -.3209 -.3929 -.8409 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .2853 -.1606 .1847 .4795 .3567 .0365 42 VAL 42 .3894 999.9900 .4980 999.9900 -.7002 .0624 -.3431 .5294 .1659 .0747 43 VAL 43 .3116 999.9900 .3968 999.9900 .1768 .2951 .1424 .6589 .4437 .3373 44 ASP 44 -.4836 -1.1348 999.9900 999.9900 .1337 -.4949 .2130 .4945 .3772 -.1554 45 PHE 45 -.2457 .8160 999.9900 999.9900 .7193 .4299 .0228 .6699 .4003 .3965 46 THR 46 .3976 999.9900 .2916 999.9900 .9813 .5568 -.2773 .4547 .1497 .3696 47 ALA 47 -.5338 999.9900 999.9900 999.9900 .6227 .0445 -.0014 .4243 .2469 .1280 48 SER 48 .8760 999.9900 .3727 999.9900 .1994 .4827 .4167 .5269 .4810 .4783 49 TRP 49 -.3273 .1696 999.9900 999.9900 .4467 .0963 .0568 .6108 .3800 .1913 50 CYS 50 .1005 -.2618 999.9900 .2382 .4013 .1195 .3239 .5572 .4600 .2265 51 GLY 51 -2.2927 999.9900 999.9900 999.9900 .0951 -1.0988 .2032 .1940 .1981 -.4501 52 PRO 52 .0235 999.9900 999.9900 999.9900 .9143 .4689 .1594 .4722 .3419 .3923 53 CYS 53 1.0802 -1.5342 999.9900 .2382 -.0920 -.0769 -.2885 .4702 .1541 -.0210 54 ARG 54 .8354 -2.8571 999.9900 .7862 .7064 .0514 .3254 .3771 .3556 .1371 55 PHE 55 .7405 .6387 999.9900 999.9900 -.0962 .4277 .3473 .6450 .5210 .4551 56 ILE 56 -1.3445 -1.1818 999.9900 999.9900 -.4906 -1.0057 .3854 .6213 .5230 -.4020 57 ALA 57 .6648 999.9900 999.9900 999.9900 .7881 .7264 -.4251 -.4180 -.4209 .1524 58 PRO 58 .4698 999.9900 999.9900 999.9900 .4021 .4359 .5327 .5133 .5214 .4795 59 PHE 59 .8041 -.1118 999.9900 999.9900 .9272 .5398 .4255 .4486 .4390 .4987 60 PHE 60 .6090 .4845 999.9900 999.9900 .2172 .4369 .6212 .3166 .4435 .4497 61 ALA 61 .8001 999.9900 999.9900 999.9900 -.4068 .1966 .6605 .6606 .6606 .4286 62 ASP 62 1.0815 -.2599 999.9900 999.9900 -.1878 .2113 .0535 .3510 .2270 .2076 63 LEU 63 .8182 .8847 999.9900 999.9900 .5787 .7606 .3641 .3338 .3464 .5959 64 ALA 64 .8001 999.9900 999.9900 999.9900 .3365 .5683 .4975 .6113 .5639 .5614 65 LYS 65 .8536 .7020 999.9900 .6906 -1.6664 .2541 .2711 .6311 .4811 .3104 66 LYS 66 -.3743 1.1634 999.9900 .7184 .0525 .4557 .4543 .4014 .4234 .4477 67 LEU 67 -.8349 .9108 999.9900 999.9900 .7139 .2633 .3962 .4858 .4484 .3343 68 PRO 68 -1.2813 999.9900 999.9900 999.9900 -.1935 -.7374 .5957 .5860 .5901 -.0732 69 ASN 69 .3369 1.2520 999.9900 999.9900 .3127 .6339 .2534 .5917 .4507 .5493 70 VAL 70 .3116 999.9900 .8055 999.9900 .3827 .4999 -.4935 .6313 .1627 .3275 71 LEU 71 -.0411 .5315 999.9900 999.9900 .7949 .4284 -.3860 .6201 .2009 .3039 72 PHE 72 .1032 .5589 999.9900 999.9900 -.3041 .1193 -1.9482 .5695 -.4796 -.2041 73 LEU 73 -.5757 -.2454 999.9900 999.9900 .3346 -.1622 -.4698 .4617 .0736 -.0989 74 LYS 74 -.6050 -1.0359 999.9900 1.2708 .5595 .2921 -1.1304 .2272 -.3385 .0796 75 VAL 75 .2313 999.9900 .3968 999.9900 .1378 .2553 -.3811 .6065 .1950 .1982 76 ASP 76 .0267 -1.1062 999.9900 999.9900 -.8877 -.6557 -.5153 .4244 .0329 -.4116 77 THR 77 -.3004 999.9900 .4804 999.9900 -1.1761 -.3320 .4636 .4791 .4727 -.0107 78 ASP 78 .6354 -.8657 999.9900 999.9900 .5431 .1043 .0597 .1554 .1155 .1056 79 GLU 79 -3.2255 -.4584 999.9900 .3501 -1.5390 -1.2182 -.1455 -.1965 -.1753 -.8691 80 LEU 80 -2.2364 .3099 999.9900 999.9900 -.2242 -.7169 -.4872 -.2494 -.3485 -.5775 81 LYS 81 .6780 .1550 999.9900 .1140 .6340 .3390 .6293 .3676 .4766 .3846 82 SER 82 1.1864 999.9900 -.7153 999.9900 -.0193 .1506 .6624 .5547 .5996 .3338 83 VAL 83 .7260 999.9900 .9747 999.9900 .5776 .7594 .6288 .5597 .5885 .6934 84 ALA 84 .9879 999.9900 999.9900 999.9900 .4999 .7439 .6587 .6571 .6577 .7009 85 SER 85 .8760 999.9900 -.0289 999.9900 .1597 .3356 .4765 .6442 .5743 .4255 86 ASP 86 1.3227 -.5059 999.9900 999.9900 -.1266 .2301 .5237 .6333 .5876 .3694 87 TRP 87 -.9742 .5766 999.9900 999.9900 .8342 .1455 .5042 .5812 .5491 .3044 88 ALA 88 -1.7824 999.9900 999.9900 999.9900 .7881 -.4971 .4763 .5415 .5143 .0059 89 ILE 89 -2.0147 -.0177 999.9900 999.9900 .2717 -.5869 .0933 .5426 .3554 -.2250 90 GLN 90 -.6030 .6816 999.9900 1.3059 .6605 .5112 .1836 .5353 .3888 .4606 91 ALA 91 -.9001 999.9900 999.9900 999.9900 .6550 -.1225 .1926 .5892 .4240 .1342 92 MET 92 -.6588 .8879 999.9900 .9587 -1.9874 -.1999 .4280 .2261 .3102 -.0243 93 PRO 93 -.1223 999.9900 999.9900 999.9900 -.1050 -.1137 -.0620 .5346 .2860 .0613 94 THR 94 .3363 999.9900 .2916 999.9900 .4476 .3585 -.1638 .6278 .2979 .3079 95 PHE 95 -.2457 .3647 999.9900 999.9900 -.0962 .0076 -1.3570 .1882 -.4556 -.2292 96 MET 96 -.3206 -.1672 999.9900 1.7963 -.8385 .1175 -.6314 .6203 .0988 .0765 97 PHE 97 -.2457 .1608 999.9900 999.9900 .0736 -.0038 -1.1955 .5400 -.1831 -.1334 98 LEU 98 -.7230 -2.5464 999.9900 999.9900 -.1723 -1.1472 -1.5721 -.0578 -.6888 -1.0143 99 LYS 99 -.6960 .7568 999.9900 .4778 .6576 .3348 -.8187 .3837 -.1173 .1770 100 GLU 100 -1.7373 .6303 999.9900 -1.0323 -.5746 -.6785 .3803 .4127 .3992 -.3201 101 GLY 101 1.0314 999.9900 999.9900 999.9900 -.1733 .4290 .6363 .6376 .6370 .5330 102 LYS 102 -.3543 1.1488 999.9900 .5131 -.4103 .2821 .4476 .4595 .4546 .3311 103 ILE 103 -.4584 .6122 999.9900 999.9900 .3195 .1578 .5673 .6288 .6032 .3339 104 LEU 104 -3.3085 .8847 999.9900 999.9900 -.8739 -1.0992 .2303 .6452 .4724 -.4844 105 ASP 105 -.6293 -3.1847 999.9900 999.9900 .8104 -1.0012 .4432 .4620 .4541 -.4197 106 LYS 106 -.3223 -1.8181 999.9900 .6133 -.8987 -.3625 -.0139 .5583 .3199 -.1812 107 VAL 107 .1158 999.9900 .4980 999.9900 .7810 .4649 .1560 .5269 .3723 .4155 108 VAL 108 .1037 999.9900 -1.0788 999.9900 -.5257 -.5002 .2481 .5147 .4036 -.1476 109 GLY 109 -1.0150 999.9900 999.9900 999.9900 .7039 -.1555 .4568 .3777 .4129 .1309 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 .7458 -.6055 -.6533 .2655 -.1173 -.3997 111 LYS 111 -.9887 1.1488 999.9900 -.0770 -2.0338 -.4055 -.7307 .0829 -.2561 -.3822 112 LYS 112 .6751 .8596 999.9900 1.0822 .5850 .8568 .5297 .6072 .5749 .7744 113 ASP 113 .9921 -.5059 999.9900 999.9900 .6856 .3906 .6765 .6591 .6663 .5015 114 GLU 114 .8733 .7809 999.9900 -1.0323 .3899 .2529 .6662 .6075 .6320 .3809 115 LEU 115 .9913 .3099 999.9900 999.9900 -.6894 .2039 .2843 .4981 .4090 .2788 116 GLN 116 .7451 .1167 999.9900 1.3059 .7055 .7183 .3259 .5870 .4782 .6310 117 SER 117 1.1864 999.9900 .3727 999.9900 .8558 .8049 .1739 .6055 .4257 .6388 118 THR 118 .9379 999.9900 .6346 999.9900 .1092 .5606 .3299 .4042 .3732 .4832 119 ILE 119 1.0067 .8778 999.9900 999.9900 .5300 .8048 .4356 .6133 .5392 .6927 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.3587 .2207 .6453 .6585 .6530 .4363 121 LYS 121 .9451 .7020 999.9900 .4996 .7460 .6785 .1839 .1082 .1397 .5263 122 HIS 122 .2028 .0552 999.9900 999.9900 .8552 .3711 .5259 .5256 .5258 .4330 123 LEU 123 -2.0123 .5402 999.9900 999.9900 .4774 -.3316 -1.5667 .6171 -.2928 -.3889 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .1232 .4258 .2961 .2745 Means: -.2380 -.0335 .2108 .5024 .0834 .0172 .0309 .4276 .2618 .0998 2.00 refined_20