1 MET 1 999.9900 -2.5481 999.9900 .9587 .3104 -.4263 .1985 .5550 .3929 -.1051 2 ALA 2 -1.7252 999.9900 999.9900 999.9900 .1657 -.7798 .1922 .6714 .4717 -.1740 3 ASP 3 -.3819 -.9533 999.9900 999.9900 -2.9873 -1.4408 -.2907 .1077 -.0583 -.9011 4 THR 4 .1579 999.9900 1.1473 999.9900 .1092 .4715 .4474 -.0695 .1459 .3585 5 GLY 5 -.2001 999.9900 999.9900 999.9900 -.2551 -.2276 -1.7258 .4969 -.4910 -.4211 6 GLU 6 -.8365 -.3402 999.9900 -1.0323 -.6780 -.7217 -.9570 .2041 -.2797 -.6066 7 VAL 7 -.3682 999.9900 -1.0788 999.9900 .3189 -.3760 -1.8471 .5000 -.4779 -.4950 8 GLN 8 -.3535 -.2368 999.9900 1.3059 -.0576 .1645 -1.3401 .6402 -.1849 -.0070 9 PHE 9 .1414 .1164 999.9900 999.9900 .0736 .1105 .0176 .5009 .2995 .1700 10 MET 10 -.2520 .5321 999.9900 1.7963 .7725 .7122 .0240 .6641 .3974 .5895 11 LYS 11 -.2978 1.2989 999.9900 .1731 -2.6618 -.2629 .2853 .0216 .1315 -.1439 12 PRO 12 -.7236 999.9900 999.9900 999.9900 -.1935 -.4585 -1.3593 .1464 -.4809 -.5325 13 PHE 13 .1032 .1164 999.9900 999.9900 .1482 .1226 -.3131 .5583 .1952 .1226 14 ILE 14 -.3198 -2.2551 999.9900 999.9900 -1.2029 -1.2593 -.2776 .3021 .0606 -.7507 15 SER 15 .8349 999.9900 .8786 999.9900 .3425 .6853 .0636 .6351 .3970 .5509 16 GLU 16 .8733 .7809 999.9900 -1.0323 .0339 .1639 .4972 .4240 .4545 .2628 17 LYS 17 -2.0221 .8596 999.9900 .3240 -.4103 -.1850 -.0634 .4494 .2357 -.0770 18 SER 18 -.5255 999.9900 -.7153 999.9900 -1.6178 -.9529 -.1881 .2218 .0510 -.5650 19 SER 19 .8651 999.9900 .3727 999.9900 -.0193 .4062 .5428 -.0110 .2198 .3501 20 LYS 20 -.8813 -1.5020 999.9900 .3240 -.6710 -.4812 .3833 .3553 .3670 -.2382 21 SER 21 .0280 999.9900 -.0289 999.9900 -.0193 -.0067 .4927 .5673 .5362 .2080 22 LEU 22 -.0411 -2.3037 999.9900 999.9900 .1683 -.7255 .1993 .3600 .2931 -.3234 23 GLU 23 -.5578 -1.9198 999.9900 .3501 -.1867 -.5785 -.2478 .0532 -.0722 -.4181 24 ILE 24 .0813 .6227 999.9900 999.9900 .4509 .3850 .2657 .4397 .3672 .3721 25 PRO 25 -.9057 999.9900 999.9900 999.9900 -1.6867 -1.2962 .1731 .2181 .1994 -.5503 26 LEU 26 .4996 .8730 999.9900 999.9900 .2381 .5369 .4202 .2685 .3317 .4599 27 GLY 27 .5723 999.9900 999.9900 999.9900 .5429 .5576 .5827 .6945 .6448 .5981 28 PHE 28 .1779 .8190 999.9900 999.9900 .8629 .6199 .5853 .4273 .4932 .5745 29 ASN 29 .9642 .2165 999.9900 999.9900 .5222 .5676 .2159 .6449 .4662 .5127 30 GLU 30 -.3012 1.1195 999.9900 -1.0323 -1.8950 -.5272 .1581 .5947 .4128 -.2260 31 TYR 31 -.5975 .2884 999.9900 999.9900 -.0463 -.1185 .6635 .5374 .5900 .1691 32 PHE 32 -.2664 .5863 999.9900 999.9900 -.0962 .0745 .4412 .2063 .3042 .1742 33 PRO 33 -1.6571 999.9900 999.9900 999.9900 .2989 -.6791 .0098 .3976 .2360 -.2377 34 ALA 34 -1.1963 999.9900 999.9900 999.9900 .3801 -.4081 .2163 .6355 .4608 .0089 35 PRO 35 -1.6571 999.9900 999.9900 999.9900 -.8366 -1.2468 .2798 .5436 .4337 -.4175 36 PHE 36 -1.1755 .7639 999.9900 999.9900 .6382 .0755 .2532 .4535 .3700 .1867 37 PRO 37 .1879 999.9900 999.9900 999.9900 .4021 .2950 -.4462 .4916 .1009 .1588 38 ILE 38 -2.9731 -.0177 999.9900 999.9900 .5300 -.8203 -.2111 .4380 .1675 -.4468 39 THR 39 .3976 999.9900 -.8810 999.9900 .1092 -.1247 -.4240 .6473 .2009 -.0302 40 VAL 40 -.0523 999.9900 .1416 999.9900 .1378 .0757 -.5491 .1972 -.1137 -.0249 41 ASP 41 -.5526 -.4551 999.9900 999.9900 -1.1781 -.7286 -.0595 .3940 .2051 -.3703 42 LEU 42 .0291 -1.2835 999.9900 999.9900 -.9806 -.7450 -.0713 -.1480 -.1160 -.4909 43 LEU 43 -1.1256 -1.8410 999.9900 999.9900 -3.2047 -2.0571 -.2455 .3546 .1045 -1.2125 44 ASP 44 -.8323 -.9083 999.9900 999.9900 .6026 -.3793 .6233 .2082 .3812 -.0613 45 TYR 45 .6244 .5297 999.9900 999.9900 -.2672 .2956 .3283 .3640 .3492 .3159 46 SER 46 -1.4109 999.9900 -.0289 999.9900 .7151 -.2415 .2783 .5529 .4385 .0213 47 GLY 47 -3.4864 999.9900 999.9900 999.9900 -.2551 -1.8708 .2178 .5197 .3855 -.7510 48 ARG 48 -.4155 -.6832 999.9900 .1593 .3956 -.0769 -.2087 .3623 .1244 -.0330 49 SER 49 .0374 999.9900 1.0592 999.9900 .7151 .6039 -.1083 .4519 .2185 .4311 50 TRP 50 -.8485 -1.3095 999.9900 999.9900 -.9146 -1.0242 -2.0040 .2790 -.6723 -.9595 51 THR 51 -1.0713 999.9900 1.0667 999.9900 -1.3910 -.4652 -.9678 .0419 -.3788 -.4643 52 VAL 52 -.5494 999.9900 -1.0788 999.9900 .8960 -.2440 -.2418 .6728 .2917 -.0602 53 ARG 53 -.5383 .7037 999.9900 .1593 .4837 .1935 .2998 .6767 .5196 .2777 54 MET 54 -.3206 1.0862 999.9900 .9587 -.1136 .4027 -.8003 .3353 -.1378 .1909 55 LYS 55 -.1665 .7597 999.9900 1.1899 -.3378 .5270 .2307 .5211 .4001 .4839 56 LYS 56 -.8010 .2165 999.9900 -.0770 .2547 -.0968 -1.9711 -.3273 -1.0122 -.3975 57 ARG 57 -1.2223 .8024 999.9900 .7862 -.0022 .2300 .1505 .5535 .3856 .2649 58 GLY 58 -1.9441 999.9900 999.9900 999.9900 .6270 -.6586 -.5550 .6917 .1376 -.2951 59 GLU 59 -1.0629 .6231 999.9900 .3501 -1.8950 -.4962 .3861 .3487 .3643 -.2083 60 LYS 60 -.3414 .8340 999.9900 .7677 -.3378 .3380 .2369 .3111 .2802 .3198 61 VAL 61 .5332 999.9900 -.5532 999.9900 -.3121 -.1107 -1.5932 .3012 -.4881 -.3248 62 PHE 62 .0766 -.4925 999.9900 999.9900 -.3041 -.2400 -1.0925 -.1137 -.5216 -.3853 63 LEU 63 -.4108 -1.4036 999.9900 999.9900 -2.5031 -1.4392 .1324 -.6496 -.3237 -.9669 64 THR 64 -4.2065 999.9900 .7650 999.9900 -2.7258 -2.0558 .4936 .3994 .4386 -1.0549 65 VAL 65 -.6207 999.9900 -.2457 999.9900 -.5257 -.4640 .2299 .4258 .3442 -.1473 66 GLY 66 -1.2645 999.9900 999.9900 999.9900 .4101 -.4272 -.4862 .4227 .0187 -.2295 67 TRP 67 .9492 .5766 999.9900 999.9900 -.4740 .3506 -.6443 .4837 .0137 .1782 68 GLU 68 .3258 1.0525 999.9900 -1.0323 .2101 .1390 .4375 .3434 .3826 .2228 69 ASN 69 .1214 -1.3461 999.9900 999.9900 .4840 -.2469 .1452 .4871 .3446 -.0217 70 PHE 70 .6259 .3192 999.9900 999.9900 -.9498 -.0016 .1377 .4866 .3412 .1239 71 VAL 71 .8065 999.9900 -1.0788 999.9900 .7810 .1696 -.4292 .5002 .1129 .1160 72 LYS 72 .6780 -.1035 999.9900 -.4035 -2.0338 -.4533 .3070 .2982 .3019 -.2373 73 ASP 73 .9921 -.4551 999.9900 999.9900 -.5661 -.0097 .2895 .1774 .2241 .0876 74 ASN 74 .3429 -.2921 999.9900 999.9900 .7518 .2676 .3092 .3250 .3184 .2874 75 ASN 75 -2.8943 .2165 999.9900 999.9900 .2129 -.8217 -.4956 .1263 -.1328 -.5669 76 LEU 76 -2.2364 -1.5832 999.9900 999.9900 .4774 -1.1141 -1.0520 -.4603 -.7068 -.9709 77 GLU 77 -.9196 -2.8418 999.9900 -1.0323 -.1867 -1.2451 -.4839 -.0816 -.2492 -.9243 78 ASP 78 -.7312 -.5059 999.9900 999.9900 .6026 -.2115 .1406 .5108 .3566 .0034 79 GLY 79 -1.3026 999.9900 999.9900 999.9900 .5943 -.3541 .3683 .5870 .4898 .0618 80 LYS 80 -.7762 -.6595 999.9900 1.0822 -.2082 .1041 .2371 .5773 .4356 .1907 81 TYR 81 .6005 .8258 999.9900 999.9900 -1.9776 -.1838 -.8427 .2420 -.2100 -.2304 82 LEU 82 -.3571 .3099 999.9900 999.9900 .7753 .2427 -.6282 .2370 -.1235 .0674 83 GLN 83 -.3964 .6267 999.9900 1.3059 .5113 .5119 .1804 .6631 .4620 .4818 84 PHE 84 .0058 .1033 999.9900 999.9900 .0736 .0609 -.1024 .5109 .2554 .1183 85 ILE 85 .1597 -3.0500 999.9900 999.9900 1.0081 -.6274 -.9029 .3404 -.1776 -.4889 86 TYR 86 -.0287 .7834 999.9900 999.9900 -.7591 -.0015 .3978 -.0753 .1218 .0636 87 ASP 87 -.3102 -.9533 999.9900 999.9900 .6587 -.2016 .4592 .6086 .5464 .0926 88 ARG 88 -1.4318 .7037 999.9900 .1593 -.2445 -.1308 .2068 -.2622 -.0668 -.1013 89 ASP 89 -2.5838 -.4551 999.9900 999.9900 -1.3622 -1.4671 -.8409 .1988 -.2344 -1.0086 90 ARG 90 -.7709 -1.6149 999.9900 .1593 -.3418 -.4818 -.1637 -.7585 -.5107 -.4759 91 THR 91 .3531 999.9900 -.8810 999.9900 -.1184 -.2154 .4563 .4087 .4285 .0437 92 PHE 92 -.2255 .0967 999.9900 999.9900 -.3041 -.1443 -.1755 .2429 .0686 -.0731 93 TYR 93 -.1387 .4149 999.9900 999.9900 -1.0119 -.2452 .3590 .2691 .3066 -.0215 94 VAL 94 -.0951 999.9900 -.5532 999.9900 -.3781 -.3421 .5608 .1246 .3063 -.0682 95 ILE 95 .5210 .6227 999.9900 999.9900 .2216 .4551 .4333 .4650 .4518 .4527 96 ILE 96 .3543 .2838 999.9900 999.9900 .4912 .3764 .0030 .5718 .3348 .3408 97 TYR 97 -.6832 .8492 999.9900 999.9900 .5127 .2262 -.4229 .4723 .0993 .1456 98 GLY 98 -.3903 999.9900 999.9900 999.9900 .2782 -.0560 -.7869 -.4196 -.5829 -.3297 99 HIS 99 -2.5191 -.9211 999.9900 999.9900 -.6493 -1.3632 .4325 .1758 .2828 -.6962 100 ASN 100 -2.1824 .2165 999.9900 999.9900 -1.0852 -1.0170 .0962 .1885 .1500 -.5533 101 MET 101 -2.6662 .8373 999.9900 2.2863 -.8385 -.0953 -1.2213 -.0763 -.5534 -.2798 102 CYS 102 999.9900 999.9900 .8629 999.9900 999.9900 .8629 -1.2978 -.6263 -.9141 -.3537 Means: -.5308 -.1717 -.0437 .3528 -.2471 -.2346 -.1294 .3152 .1291 -.1107 2.00 refined_12