1 MET 1 999.9900 .5321 999.9900 .9587 .9122 .8010 .6000 .6305 .6167 .7267 2 ALA 2 -1.8459 999.9900 999.9900 999.9900 .1657 -.8401 .5609 .6964 .6399 -.1057 3 ASP 3 -.9091 -1.4542 999.9900 999.9900 .5431 -.6067 .2110 .4689 .3615 -.2280 4 THR 4 -4.2065 999.9900 .7650 999.9900 .4476 -.9980 .3447 .4316 .3954 -.4435 5 GLY 5 -1.6434 999.9900 999.9900 999.9900 -.3452 -.9943 .0761 .2460 .1705 -.4166 6 GLU 6 -1.1689 -1.5476 999.9900 -1.0323 .5923 -.7891 -.3776 .2154 -.0316 -.5531 7 VAL 7 .3116 999.9900 -.0276 999.9900 .0545 .1128 -1.3612 .5542 -.2439 -.0937 8 GLN 8 -.3854 -.6527 999.9900 1.3059 -1.2230 -.2388 -1.6655 .1585 -.6015 -.4104 9 PHE 9 .2406 .5389 999.9900 999.9900 .5017 .4271 .5195 .3928 .4456 .4387 10 MET 10 -.9371 -.2135 999.9900 .9587 -.3043 -.1240 -.1721 .5101 .2258 -.0264 11 LYS 11 -.6340 -.4905 999.9900 -.4035 .5062 -.2851 .4324 .0451 .2065 -.1354 12 PRO 12 .0120 999.9900 999.9900 999.9900 .8563 .4341 .2595 .4562 .3742 .3960 13 PHE 13 .0966 -.9296 999.9900 999.9900 -.7419 -.5250 -.1850 .6073 .2772 -.2305 14 ILE 14 -.1796 .6227 999.9900 999.9900 -1.2029 -.2533 .0376 .1105 .0801 -.1223 15 SER 15 .8349 999.9900 -.0289 999.9900 .6705 .4922 .5467 .6641 .6152 .5375 16 GLU 16 .8733 .7809 999.9900 -1.0323 .7127 .3336 .6256 .5976 .6093 .4263 17 LYS 17 -.4760 .8340 999.9900 -.0770 -.3378 -.0267 .4782 .4951 .4881 .1199 18 SER 18 -.9964 999.9900 -.7153 999.9900 -1.6178 -1.1098 .2621 .5394 .4238 -.5056 19 SER 19 .6980 999.9900 -.7153 999.9900 .3425 .1084 .2728 .5582 .4392 .2312 20 LYS 20 -3.5196 .1550 999.9900 1.0897 -.3378 -.3046 .5553 .6389 .6041 -.0470 21 SER 21 .0135 999.9900 -.7153 999.9900 .3088 -.1310 -.1340 .5975 .2927 .0141 22 LEU 22 -.0792 -1.8410 999.9900 999.9900 .4774 -.4809 .4098 .2777 .3327 -.1511 23 GLU 23 -.4325 -.5578 999.9900 -1.0323 .3899 -.4082 .0680 .5000 .3200 -.1775 24 ILE 24 -.1408 -.0177 999.9900 999.9900 .7362 .1925 .3971 .4073 .4030 .2764 25 PRO 25 .5449 999.9900 999.9900 999.9900 .2426 .3938 .6057 .6134 .6102 .5017 26 LEU 26 .2872 -1.4996 999.9900 999.9900 .0933 -.3730 .4583 .1693 .2898 -.0983 27 GLY 27 .4759 999.9900 999.9900 999.9900 -.3452 .0654 .3800 .6562 .5335 .2917 28 PHE 28 -.5116 -.6308 999.9900 999.9900 .1482 -.3314 .5268 .2216 .3488 -.0492 29 ASN 29 .9310 -1.4522 999.9900 999.9900 .7224 .0671 .5617 .6600 .6190 .2846 30 GLU 30 .3258 -.4584 999.9900 -1.0323 .2491 -.2290 .5464 .5736 .5623 .0340 31 TYR 31 -.7788 .4609 999.9900 999.9900 .2066 -.0371 .2304 .4794 .3756 .1197 32 PHE 32 -3.6149 -.9508 999.9900 999.9900 -2.2412 -2.2689 .2972 .3127 .3063 -1.2394 33 PRO 33 -1.0936 999.9900 999.9900 999.9900 .8563 -.1187 -1.9387 .2870 -.6403 -.4723 34 ALA 34 -.5338 999.9900 999.9900 999.9900 -.7624 -.6481 .2111 .3340 .2828 -.1878 35 PRO 35 -.0828 999.9900 999.9900 999.9900 -1.6867 -.8848 .1915 .1933 .1926 -.3462 36 PHE 36 -1.3242 -.7766 999.9900 999.9900 .2172 -.6279 -.2214 .3341 .1027 -.3542 37 PRO 37 -.7236 999.9900 999.9900 999.9900 .6931 -.0153 .0440 .6397 .3915 .1633 38 ILE 38 .5785 -.0177 999.9900 999.9900 -.0740 .1623 .0705 .2719 .1880 .1658 39 THR 39 .2564 999.9900 .4804 999.9900 .5490 .4286 -.8111 .3182 -.1523 .1586 40 VAL 40 -.0463 999.9900 .7395 999.9900 .1378 .2770 -.8599 .0080 -.3536 -.0042 41 ASP 41 -.4836 -1.0518 999.9900 999.9900 .5733 -.3207 -.3368 .4563 .1259 -.1685 42 LEU 42 .1006 .8730 999.9900 999.9900 .3648 .4461 -.2551 .4894 .1792 .3145 43 LEU 43 -.3896 -1.8410 999.9900 999.9900 .7348 -.4986 .2140 .2670 .2449 -.2030 44 ASP 44 -1.3478 -.5889 999.9900 999.9900 -.3226 -.7531 .5070 .2144 .3363 -.3076 45 TYR 45 -.2934 -.7306 999.9900 999.9900 -1.3683 -.7974 .6454 .3652 .4820 -.2763 46 SER 46 -.5057 999.9900 -.7153 999.9900 -.1244 -.4485 .5761 .6100 .5959 -.0319 47 GLY 47 -3.4864 999.9900 999.9900 999.9900 .6270 -1.4297 .3119 .2971 .3037 -.5626 48 ARG 48 -.9010 -.2494 999.9900 .5548 -.7163 -.1514 -.4809 .0461 -.1735 -.1703 49 SER 49 -.5771 999.9900 -.0289 999.9900 -.1244 -.2435 -.9248 -.2260 -.5172 -.3762 50 TRP 50 .1337 -.8273 999.9900 999.9900 -.9146 -.5361 .1632 .5381 .3819 -.1814 51 THR 51 .0164 999.9900 .7650 999.9900 .6112 .4642 .1272 .5900 .3971 .4219 52 VAL 52 -.1853 999.9900 -1.0788 999.9900 .6025 -.2205 -.0533 .5183 .2801 -.0393 53 ARG 53 -.5383 .8024 999.9900 1.0005 .7064 .5943 .0488 .6272 .3862 .5211 54 MET 54 -.1902 .5321 999.9900 .9587 .7725 .5183 .2878 .4228 .3665 .4639 55 LYS 55 -.6145 .8340 999.9900 .2495 -2.0338 -.2630 .4604 .5136 .4914 -.0487 56 LYS 56 -.6747 .5085 999.9900 -.0770 .7460 .0852 -5.7550 -.1735 -2.4991 -.7861 57 ARG 57 -1.7561 -2.8571 999.9900 .1593 -2.3710 -1.3331 -1.4600 -.1587 -.7009 -1.1835 58 GLY 58 -.5142 999.9900 999.9900 999.9900 .4303 -.0420 -1.3479 .4423 -.3534 -.2474 59 GLU 59 -.5648 -.6255 999.9900 1.1588 .7127 .1703 -.0167 .5818 .3324 .2077 60 LYS 60 -.4999 1.1488 999.9900 1.1526 .1791 .6267 .0539 .5073 .3184 .5278 61 VAL 61 .3116 999.9900 -.2457 999.9900 .1378 .0679 .0098 .4977 .2944 .1422 62 PHE 62 .2406 .1608 999.9900 999.9900 -2.2412 -.6132 -.0696 .5675 .3021 -.2684 63 LEU 63 -.4108 -1.4996 999.9900 999.9900 -1.8015 -1.2373 -.6436 .0349 -.2478 -.8641 64 THR 64 -4.2065 999.9900 .4804 999.9900 -1.3910 -1.7057 .0887 .1534 .1265 -.9750 65 VAL 65 -1.1433 999.9900 .3968 999.9900 -2.2406 -.9957 -.6704 .5008 .0128 -.6314 66 GLY 66 -1.9441 999.9900 999.9900 999.9900 -1.2432 -1.5936 -.8960 .1636 -.3073 -.9799 67 TRP 67 .4280 .5502 999.9900 999.9900 .2792 .4191 .4124 .5889 .5154 .4518 68 GLU 68 .8604 .6046 999.9900 -1.0323 .3568 .1974 .4797 .6015 .5508 .3118 69 ASN 69 1.1117 1.0524 999.9900 999.9900 .1585 .7742 -.0852 .5085 .2611 .5492 70 PHE 70 .6259 -.4798 999.9900 999.9900 -.9498 -.2679 .2182 .4099 .3300 -.0351 71 VAL 71 .9834 999.9900 -1.0788 999.9900 .7810 .2286 .0635 .5474 .3458 .2593 72 LYS 72 .6780 .0208 999.9900 1.2407 .3573 .7075 .4224 .0762 .2205 .5766 73 ASP 73 .2706 -.2599 999.9900 999.9900 .5431 .1846 .1643 -.1218 -.0026 .1193 74 ASN 74 -.1320 -1.5725 999.9900 999.9900 .3587 -.4486 .5893 .4541 .5104 -.0605 75 ASN 75 -3.4329 .2165 999.9900 999.9900 .4840 -.9108 .3375 .1720 .2410 -.4446 76 LEU 76 -.7369 -2.1315 999.9900 999.9900 .7348 -.7112 -.7590 .1983 -.2006 -.5389 77 GLU 77 -1.1499 -1.0866 999.9900 -1.0323 1.0761 -.5482 -.0264 .3073 .1683 -.3186 78 ASP 78 -.1718 -1.0518 999.9900 999.9900 .2216 -.3340 .3839 .6532 .5410 .0070 79 GLY 79 -.8931 999.9900 999.9900 999.9900 .8016 -.0458 .1608 .4791 .3376 .1371 80 LYS 80 -.3038 .9683 999.9900 1.4535 -1.4057 .4331 .1530 .2490 .2090 .3668 81 TYR 81 .2568 .0164 999.9900 999.9900 .7784 .3506 -2.6319 .5511 -.7752 -.2058 82 LEU 82 -.6392 -3.3760 999.9900 999.9900 .7753 -1.0800 -1.3516 .1009 -.5043 -.8981 83 GLN 83 -.4424 .8911 999.9900 1.3059 .2680 .5057 -2.5823 .1586 -.9834 -.0668 84 PHE 84 .0058 .1608 999.9900 999.9900 .5949 .2538 -1.0963 .4879 -.1722 .0306 85 ILE 85 -.0022 .2838 999.9900 999.9900 -1.0155 -.2447 -.8832 .4342 -.1147 -.2366 86 TYR 86 -.0287 -.6021 999.9900 999.9900 .7784 .0492 -.0370 .4864 .2683 .1194 87 ASP 87 -.0929 -.4551 999.9900 999.9900 -.7687 -.4389 .4325 .5732 .5146 -.0622 88 ARG 88 -2.2658 -2.8571 999.9900 .1593 -.1565 -.9922 -.0576 -.2021 -.1418 -.7458 89 ASP 89 -2.8635 -.7325 999.9900 999.9900 .8104 -.9285 -1.7789 -.0131 -.7488 -.9155 90 ARG 90 -1.4318 -2.8571 999.9900 1.3960 .6728 -.1648 -.0264 .3832 .2126 -.0668 91 THR 91 .0102 999.9900 .9776 999.9900 .3342 .4406 .1453 .1494 .1477 .3233 92 PHE 92 .2013 -.5054 999.9900 999.9900 -.0075 -.1039 -.3998 .4406 .0904 -.0542 93 TYR 93 .4225 .4149 999.9900 999.9900 -.4027 .1449 .0603 .4743 .3018 .1939 94 VAL 94 .3116 999.9900 .2799 999.9900 -.8010 -.0698 .4755 .6636 .5852 .1859 95 ILE 95 -.0918 -.0177 999.9900 999.9900 -1.2029 -.4375 -.1898 .3720 .1379 -.2260 96 ILE 96 .3059 -1.0451 999.9900 999.9900 -1.4322 -.7238 .2436 .5082 .3979 -.2839 97 TYR 97 -.1387 .3309 999.9900 999.9900 .2769 .1564 -.7892 .1392 -.2477 -.0362 98 GLY 98 .4052 999.9900 999.9900 999.9900 -.6865 -.1406 .2838 .6309 .4766 .1584 99 HIS 99 -.5497 -.9211 999.9900 999.9900 -1.6368 -1.0359 -.4981 .2462 -.0639 -.6719 100 ASN 100 -.4092 1.2520 999.9900 999.9900 -.8850 -.0140 -.2327 .5777 .2400 .0606 101 MET 101 .1044 -.4050 999.9900 1.7963 .0476 .3858 .4545 .5144 .4894 .4187 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 .1433 .0624 .0971 .1118 Means: -.4900 -.4141 -.0177 .4627 -.0836 -.2083 -.1399 .3785 .1615 -.0825 2.00 refined_20