1 MET 1 999.9900 .8879 999.9900 .9587 -.5376 .4363 .3684 .6009 .4952 .4556 2 ALA 2 -2.2766 999.9900 999.9900 999.9900 .6227 -.8269 .2408 .4583 .3676 -.2387 3 ASP 3 -.2530 -.3623 999.9900 999.9900 .1786 -.1456 .0320 .3632 .2252 -.0083 4 THR 4 .4802 999.9900 -.2947 999.9900 .6112 .2656 .0590 .3708 .2409 .2453 5 GLY 5 -.6631 999.9900 999.9900 999.9900 .4101 -.1265 -1.7781 .5406 -.4899 -.3726 6 GLU 6 -.8477 .7809 999.9900 .3501 .0339 .0793 .1970 .0059 .0855 .0867 7 VAL 7 -1.1939 999.9900 -.5532 999.9900 -.2503 -.6658 .2131 .5491 .4091 -.2471 8 GLN 8 -.3854 .6816 999.9900 1.3059 .1188 .4302 .3349 .4859 .4230 .4236 9 PHE 9 .2406 .7639 999.9900 999.9900 .1482 .3842 .3447 .5841 .4844 .4163 10 MET 10 -.0824 -1.1990 999.9900 .9587 -.5376 -.2151 .2670 .3966 .3426 -.0328 11 LYS 11 -.8267 .0465 999.9900 -.4035 -2.0338 -.7242 .5639 .1091 .2986 -.4211 12 PRO 12 .4011 999.9900 999.9900 999.9900 .2426 .3219 .2709 .5450 .4308 .3649 13 PHE 13 -.0803 -.1636 999.9900 999.9900 -.5721 -.2720 .5538 .3676 .4452 .0211 14 ILE 14 .3408 .6227 999.9900 999.9900 .2717 .4117 .2326 .5336 .4082 .4003 15 SER 15 .5661 999.9900 -.7153 999.9900 -.1244 -.0912 .1338 .3957 .2866 .0512 16 GLU 16 .8171 .8332 999.9900 -1.0323 -1.5390 -.2303 .1653 .5936 .4151 -.0270 17 LYS 17 -2.0221 -.2970 999.9900 .5131 -.4892 -.3564 -.2656 .0394 -.0877 -.2869 18 SER 18 -.9598 999.9900 -.7153 999.9900 -2.5979 -1.4244 -.2062 .2101 .0367 -.8538 19 SER 19 .6980 999.9900 -.7153 999.9900 -.0193 -.0122 .2705 .4944 .4011 .1456 20 LYS 20 -3.5196 -2.9005 999.9900 .6133 -.4892 -1.1365 .2376 .3708 .3153 -.7249 21 SER 21 .1787 999.9900 -.0289 999.9900 .5740 .2413 .3967 .3389 .3630 .2919 22 LEU 22 -.4065 .6236 999.9900 999.9900 -.1229 .0314 -2.0239 -.5866 -1.1855 -.5033 23 GLU 23 -.6163 -.2267 999.9900 .3501 -.3220 -.2037 -1.7738 -.0468 -.7664 -.4392 24 ILE 24 .4877 -.3653 999.9900 999.9900 .1133 .0786 .3812 .5646 .4882 .2363 25 PRO 25 -.2410 999.9900 999.9900 999.9900 .5793 .1691 .4863 .6605 .5879 .3713 26 LEU 26 .2872 -1.4996 999.9900 999.9900 .4227 -.2632 .5309 .3434 .4216 .0169 27 GLY 27 .4759 999.9900 999.9900 999.9900 .3466 .4112 .6418 .6128 .6257 .5193 28 PHE 28 .8041 -.6308 999.9900 999.9900 .5949 .2561 .6570 .4974 .5639 .3845 29 ASN 29 .9310 -1.0148 999.9900 999.9900 -.5831 -.2223 .5231 .5205 .5216 .0753 30 GLU 30 .6833 -.2267 999.9900 1.1588 -.1261 .3723 .5470 .4593 .4958 .4159 31 TYR 31 .6431 -.4641 999.9900 999.9900 -.1498 .0097 .3360 .5145 .4401 .1759 32 PHE 32 -3.6149 -2.4384 999.9900 999.9900 -1.5955 -2.5496 -.1606 .2275 .0658 -1.5164 33 PRO 33 -.2605 999.9900 999.9900 999.9900 -.4005 -.3305 -.5550 .3741 -.0130 -.2105 34 ALA 34 -.4433 999.9900 999.9900 999.9900 -.4068 -.4250 .2803 .4790 .3962 -.0227 35 PRO 35 .1514 999.9900 999.9900 999.9900 -.1935 -.0210 .4758 .5085 .4949 .2356 36 PHE 36 -1.3242 -.1636 999.9900 999.9900 .5949 -.2976 .5927 .4669 .5193 .0333 37 PRO 37 -1.1449 999.9900 999.9900 999.9900 .7618 -.1915 -.4105 .6489 .2075 -.0362 38 ILE 38 -1.8127 -.0177 999.9900 999.9900 .6382 -.3974 .2263 .5564 .4189 -.0819 39 THR 39 .3976 999.9900 .7650 999.9900 .5490 .5705 -.1567 .6803 .3315 .4470 40 VAL 40 .0429 999.9900 .9224 999.9900 .6734 .5462 -.4033 .3254 .0217 .3121 41 ASP 41 -.5526 -.5192 999.9900 999.9900 .5431 -.1762 -.0954 .4159 .2028 -.0416 42 LEU 42 .1006 .8730 999.9900 999.9900 .2381 .4039 -.0098 .6141 .3542 .3632 43 LEU 43 -.1196 -2.1315 999.9900 999.9900 -.9806 -1.0772 .0207 .4756 .2861 -.5471 44 ASP 44 -.8144 -.8657 999.9900 999.9900 -1.3622 -1.0141 .4479 .4639 .4572 -.4261 45 TYR 45 -.3830 -.3906 999.9900 999.9900 .6556 -.0393 .3938 .3338 .3588 .1219 46 SER 46 .4533 999.9900 -.7153 999.9900 .3425 .0268 .4011 .6087 .5222 .2180 47 GLY 47 -.2271 999.9900 999.9900 999.9900 .6270 .1999 .5596 .6228 .5947 .3956 48 ARG 48 -.5733 -2.8571 999.9900 .1593 .5247 -.5174 -.2471 -.0482 -.1311 -.4118 49 SER 49 -.2734 999.9900 1.2119 999.9900 .6705 .5363 .0937 .5402 .3541 .4486 50 TRP 50 .1337 -.2441 999.9900 999.9900 .0811 -.0098 .2276 .6183 .4555 .1633 51 THR 51 -.5830 999.9900 .6346 999.9900 .7246 .2587 -.0387 .6401 .3573 .2755 52 VAL 52 -.5494 999.9900 -1.0788 999.9900 .1768 -.4838 -.2199 .6235 .2721 -.2095 53 ARG 53 -.5160 1.1699 999.9900 .1593 -.5739 .0797 .0711 .2954 .2019 .1093 54 MET 54 -.3206 .5321 999.9900 .9587 -1.9874 -.2043 .0431 .3970 .2495 -.0629 55 LYS 55 -.3099 .7568 999.9900 1.3759 .2547 .6907 -.0628 .3935 .2034 .5406 56 LYS 56 -.2858 .8340 999.9900 .8043 -.4103 .3493 -2.0200 .5395 -.5270 .0380 57 ARG 57 -2.0927 .8024 999.9900 .9503 .7064 .2633 .1580 .6380 .4380 .3018 58 GLY 58 -.5278 999.9900 999.9900 999.9900 -.5578 -.5428 .1442 .6295 .4138 -.0780 59 GLU 59 -.4382 1.1195 999.9900 -1.0323 -.4821 -.2083 .3854 .4667 .4328 .0032 60 LYS 60 -.1715 .4325 999.9900 .2868 -2.0338 -.2398 -.3981 .5587 .1601 -.1484 61 VAL 61 -1.1939 999.9900 .1416 999.9900 .4426 -.2033 -2.4056 .2534 -.8545 -.5524 62 PHE 62 -.4041 .4845 999.9900 999.9900 .1482 .0762 -1.0192 .1639 -.3291 -.1254 63 LEU 63 -.0792 -1.8410 999.9900 999.9900 -.8739 -.9314 -2.5290 -1.2081 -1.7585 -1.3062 64 THR 64 -4.2065 999.9900 -.8810 999.9900 -1.6680 -2.2518 -1.0506 -.1014 -.4969 -1.5815 65 VAL 65 -.9399 999.9900 .5873 999.9900 -.8010 -.3845 .0709 .4030 .2646 -.1359 66 GLY 66 -2.1575 999.9900 999.9900 999.9900 -.8367 -1.4971 -.3277 .2879 .0143 -.7585 67 TRP 67 .4280 .5502 999.9900 999.9900 -.1614 .2723 .5087 .5071 .5078 .3665 68 GLU 68 .6116 .8034 999.9900 .3501 .6899 .6138 .4066 .6161 .5288 .5796 69 ASN 69 1.0488 -.0024 999.9900 999.9900 .4840 .5101 .2608 .6697 .4994 .4922 70 PHE 70 .6259 -.6014 999.9900 999.9900 -.0962 -.0239 .4742 .5206 .5013 .1846 71 VAL 71 1.0462 999.9900 -.2457 999.9900 .6959 .4988 .1824 .5855 .4176 .4529 72 LYS 72 .8536 -.3555 999.9900 .3240 -1.6664 -.1041 -.0876 .5870 .3059 -.0030 73 ASP 73 .9921 -.7325 999.9900 999.9900 .6856 .3151 .4861 .4884 .4874 .3839 74 ASN 74 -.1320 -1.3461 999.9900 999.9900 -.5831 -.6871 .3827 .4230 .4062 -.2511 75 ASN 75 -2.3558 -1.4522 999.9900 999.9900 .3127 -1.1651 .0629 .2274 .1588 -.6410 76 LEU 76 .0986 -1.6462 999.9900 999.9900 .7139 -.2779 -.1483 .4857 .2215 -.0993 77 GLU 77 -1.3743 -.4402 999.9900 -1.0323 .3899 -.6142 .1257 .4613 .3215 -.3116 78 ASP 78 -.9954 -.2599 999.9900 999.9900 .1786 -.3589 .3929 .6183 .5244 -.0131 79 GLY 79 -1.2283 999.9900 999.9900 999.9900 -.2551 -.7417 .4571 .6078 .5408 -.1046 80 LYS 80 -.3350 .0031 999.9900 -.4035 -.2707 -.2819 .0778 .4838 .3146 -.1211 81 TYR 81 .2641 .5339 999.9900 999.9900 -.5629 .0784 -.6344 .5478 .0552 .0297 82 LEU 82 -.5127 -3.3760 999.9900 999.9900 .8331 -1.0185 -2.0176 .0535 -.8094 -1.0039 83 GLN 83 -.3746 1.2376 999.9900 1.3059 -.0576 .5278 -1.4673 .4560 -.3454 .1833 84 PHE 84 -.2457 .8396 999.9900 999.9900 -.5721 .0073 -1.1235 .5436 -.1511 -.1116 85 ILE 85 .0718 .6227 999.9900 999.9900 -1.7278 -.3444 -.2795 .4054 .1201 -.1815 86 TYR 86 .0686 .2608 999.9900 999.9900 .9193 .4162 .0841 .6143 .3934 .3894 87 ASP 87 .1722 -.2599 999.9900 999.9900 -.4783 -.1887 .2067 .4239 .3334 .0129 88 ARG 88 -1.3837 -.7463 999.9900 1.0776 .5640 .1179 -.9238 -.0368 -.4064 -.0530 89 ASP 89 -1.8260 -.4551 999.9900 999.9900 .8336 -.4825 -1.5848 -.0336 -.6800 -.6132 90 ARG 90 -.6367 -2.0954 999.9900 1.0005 .3956 -.0671 -.3306 .2498 .0080 -.0595 91 THR 91 .2184 999.9900 -.8810 999.9900 -.6102 -.4243 .1220 -.2136 -.0738 -.2729 92 PHE 92 .1097 -.5318 999.9900 999.9900 .6382 .0720 -.2138 .5011 .2032 .1007 93 TYR 93 .0686 -.8608 999.9900 999.9900 .1301 -.2207 .1476 .1536 .1511 -.0722 94 VAL 94 .3116 999.9900 .5873 999.9900 .5258 .4749 .0031 .6519 .3816 .4160 95 ILE 95 .5210 -.7522 999.9900 999.9900 -1.2029 -.4780 -.7169 .5904 .0457 -.3121 96 ILE 96 .0718 -2.2551 999.9900 999.9900 .2717 -.6372 -.3888 .1837 -.0548 -.4233 97 TYR 97 -.3077 -2.2600 999.9900 999.9900 -.2672 -.9450 -.1855 .1765 .0257 -.5688 98 GLY 98 -2.6716 999.9900 999.9900 999.9900 .2782 -1.1967 -.0393 .5714 .3000 -.4653 99 HIS 99 -.9818 -.6348 999.9900 999.9900 -.3908 -.6691 .4102 .4334 .4237 -.2327 100 ASN 100 -3.4329 -.1227 999.9900 999.9900 -.0278 -1.1944 .0645 .5830 .3669 -.5872 101 MET 101 -.2651 -.2135 999.9900 .9587 .8447 .3312 -.3841 .6344 .2100 .2625 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 -.1932 .4155 .1546 .1173 Means: -.4286 -.3641 -.0971 .4737 -.0949 -.1858 -.1028 .3983 .1886 -.0571 2.00 refined_20