1 GLU 1 999.9900 1.1195 999.9900 .3501 .6424 .7040 .6559 .5642 .6058 .6664 2 ALA 2 -3.0686 999.9900 999.9900 999.9900 .0520 -1.5083 .2823 .3457 .3193 -.5972 3 GLU 3 -1.9096 .4305 999.9900 1.7325 .3899 .1608 .0108 .4856 .2877 .1899 4 VAL 4 -1.5335 999.9900 -.2457 999.9900 -1.0415 -.9402 -.2147 .0237 -.0756 -.6023 5 HIS 5 -.5879 -.3484 999.9900 999.9900 -.6493 -.5286 -.9087 .0430 -.3536 -.4903 6 ASN 6 -.2390 -.2921 999.9900 999.9900 -2.3288 -.9533 -.2239 .3342 .1017 -.5499 7 GLN 7 -1.9302 -.9251 999.9900 1.3059 -2.2865 -.9590 -.8601 -.1844 -.4659 -.8134 8 LEU 8 -.0411 .3261 999.9900 999.9900 .4774 .2541 -.1915 .5298 .2293 .2202 9 GLU 9 -.5440 .4158 999.9900 -1.0323 -.1867 -.3368 -1.2645 .4889 -.2417 -.3538 10 ILE 10 -.1535 .6227 999.9900 999.9900 -1.4322 -.3210 -.0592 .5814 .3145 -.0882 11 LYS 11 -.2345 -.0337 999.9900 .9312 -.6710 .1847 -.6315 .1339 -.1850 .0608 12 PHE 12 -.2560 .8396 999.9900 999.9900 .5949 .3928 .3621 .6579 .5347 .4397 13 ARG 13 -.5160 .6123 999.9900 .1593 .5640 .1958 .2241 .6455 .4699 .2641 14 LEU 14 -.6961 .8730 999.9900 999.9900 .4227 .1999 .3682 .5087 .4502 .2953 15 THR 15 -.4045 999.9900 -.2947 999.9900 .2932 -.1353 .5739 .3153 .4230 .0966 16 ASP 16 .1806 -.7325 999.9900 999.9900 .5121 -.0133 .4297 .5532 .5017 .1886 17 GLY 17 .8709 999.9900 999.9900 999.9900 -.1733 .3488 -.0884 .6984 .3487 .3269 18 SER 18 -.2118 999.9900 -.7153 999.9900 .8558 -.0238 -.4237 .5390 .1379 .0088 19 ASP 19 -.9954 -.8657 999.9900 999.9900 .1337 -.5758 -.8908 .3726 -.1538 -.4491 20 ILE 20 -.4035 .6227 999.9900 999.9900 .5300 .2497 .3590 .2260 .2814 .2669 21 GLY 21 -1.7079 999.9900 999.9900 999.9900 -.2133 -.9606 .6259 .5166 .5652 -.1947 22 PRO 22 .4049 999.9900 999.9900 999.9900 -.5244 -.0598 -.3771 .2814 .0070 -.0538 23 LYS 23 -.3223 .7114 999.9900 -.4035 .8827 .0929 -.7881 .2977 -.1547 -.0037 24 ALA 24 -.7342 999.9900 999.9900 999.9900 -.4068 -.5705 -.2759 .6346 .2552 -.1956 25 PHE 25 -.0017 -.4548 999.9900 999.9900 -.3041 -.2535 -.0676 .0066 -.0244 -.1643 26 PRO 26 .5449 999.9900 999.9900 999.9900 -.6674 -.0613 .4357 .6159 .5408 .2323 27 ASP 27 .6418 -.9304 999.9900 999.9900 .5121 .0745 .4036 .6324 .5371 .2519 28 ALA 28 -.6749 999.9900 999.9900 999.9900 .0817 -.2966 .4949 .6505 .5856 .1380 29 THR 29 .0286 999.9900 .8779 999.9900 .2056 .3707 .6413 .4999 .5589 .4507 30 THR 30 -.1761 999.9900 .6346 999.9900 .3342 .2642 .5163 .6795 .6115 .3977 31 VAL 31 -.2252 999.9900 .8662 999.9900 .2853 .3088 .6181 .6190 .6186 .4327 32 SER 32 .9076 999.9900 -.7153 999.9900 .6705 .2876 .4955 .6140 .5646 .3945 33 ALA 33 .8001 999.9900 999.9900 999.9900 .3365 .5683 .6645 .6942 .6818 .6238 34 LEU 34 1.1349 .3419 999.9900 999.9900 -.0758 .4670 .0526 .1191 .0914 .3145 35 LYS 35 .6780 1.1488 999.9900 .1731 -.4892 .3367 .6796 .6281 .6496 .4273 36 GLU 36 1.0761 .4305 999.9900 -1.0323 .3899 .2160 .6769 .6117 .6388 .3588 37 THR 37 1.2375 999.9900 .6346 999.9900 .1586 .6769 .3541 .6286 .5143 .6027 38 VAL 38 .8065 999.9900 .8055 999.9900 .7394 .7838 .3646 .5334 .4631 .6499 39 ILE 39 .7958 .6227 999.9900 999.9900 .2717 .5634 .4475 .5283 .4946 .5332 40 SER 40 .8760 999.9900 -.7153 999.9900 -.1244 .0121 .4667 .5729 .5286 .2152 41 GLU 41 -.4919 .4305 999.9900 -1.0323 .0814 -.2531 -.0997 .6388 .3311 -.0789 42 TRP 42 -.3568 .2782 999.9900 999.9900 1.0323 .3179 .5429 .2811 .3902 .3555 43 PRO 43 -1.0642 999.9900 999.9900 999.9900 .6188 -.2227 .6298 .5345 .5742 .1797 44 ARG 44 .8469 -.1448 999.9900 .7862 .7064 .5962 .6370 .5916 .6105 .6013 45 GLU 45 -.4919 1.1195 999.9900 -1.0323 .2101 -.0487 .6034 .6646 .6391 .1789 46 LYS 46 -1.8261 -.2695 999.9900 .9771 -.4892 -.1261 -.2057 .6313 .2826 -.0293 47 GLU 47 -.4857 -.4402 999.9900 -1.0323 -1.2865 -.8112 -.6193 .4124 -.0175 -.5753 48 ASN 48 -2.3558 1.0524 999.9900 999.9900 .6605 -.2143 -.1143 -.0934 -.1021 -.1701 49 GLY 49 -.5702 999.9900 999.9900 999.9900 .0351 -.2675 .0789 .4763 .2997 .0050 50 PRO 50 -5.1268 999.9900 999.9900 999.9900 .4949 -2.3159 -2.1495 -.0858 -.9457 -1.7168 51 LYS 51 .6751 .8340 999.9900 .4778 -.2082 .4513 .5630 .6832 .6331 .5004 52 THR 52 -.5003 999.9900 -.2947 999.9900 -.0562 -.2837 .3674 .4784 .4321 -.0011 53 VAL 53 -.6460 999.9900 -1.0788 999.9900 -.1376 -.6208 .1172 .5609 .3760 -.2369 54 LYS 54 .0635 .3679 999.9900 -.0770 .6805 .1916 .5937 .6445 .6233 .3137 55 GLU 55 -.7937 .0644 999.9900 .3501 -.6780 -.2643 .2449 .4532 .3664 -.0598 56 VAL 56 .0429 999.9900 -1.0788 999.9900 -.9137 -.6498 .1582 .6195 .4273 -.2344 57 LYS 57 -.2075 .1761 999.9900 .2495 -.4892 -.0043 .3712 .5314 .4646 .1259 58 LEU 58 -.0792 -3.3760 999.9900 999.9900 .6258 -.9431 .0416 .1188 .0866 -.5338 59 ILE 59 .2866 .6227 999.9900 999.9900 .4912 .4668 .0723 .6727 .4225 .4291 60 SER 60 -.0741 999.9900 .3727 999.9900 .6705 .3230 .2349 .4161 .3406 .3240 61 ALA 61 -2.8370 999.9900 999.9900 999.9900 .7881 -1.0244 .4589 .4850 .4741 -.2762 62 GLY 62 .8124 999.9900 999.9900 999.9900 .4101 .6113 .1892 .6658 .4540 .5194 63 LYS 63 -.2455 .8340 999.9900 1.2852 -.3378 .5642 .3715 .5747 .4900 .5382 64 VAL 64 -.4842 999.9900 -.2457 999.9900 -.8010 -.5103 -.2582 .4064 .1295 -.2765 65 LEU 65 -.4416 .2345 999.9900 999.9900 .7949 .1959 .0272 .5656 .3413 .2361 66 GLU 66 -.4497 -.3559 999.9900 -1.0323 .0339 -.4510 .4333 .6159 .5398 -.1258 67 ASN 67 .7786 -1.0148 999.9900 999.9900 -.0278 -.0880 .2633 .3030 .2865 .0604 68 SER 68 .1178 999.9900 -.7153 999.9900 .3749 -.0742 .2449 .5193 .4049 .1083 69 LYS 69 -.8956 .0632 999.9900 1.0822 -.3378 .1988 -.1397 .4578 .2088 .1874 70 THR 70 -.6608 999.9900 .0483 999.9900 .6695 .0190 -.1149 .6030 .3039 .1090 71 VAL 71 .7683 999.9900 .7395 999.9900 .7394 .7491 .6186 .6851 .6574 .7102 72 LYS 72 .9480 .0208 999.9900 .4411 .5062 .4715 .5010 .5350 .5208 .4848 73 ASP 73 .2251 -1.3712 999.9900 999.9900 .7118 -.1447 .5692 .5559 .5614 .1382 74 TYR 74 -.4317 .8258 999.9900 999.9900 .2066 .2002 -.2211 .6189 .2689 .1997 75 ARG 75 -.5383 -.2494 999.9900 .6901 .4407 .2066 -2.1011 .6269 -.5098 -.0630 76 SER 76 -.3025 999.9900 -.0289 999.9900 .5740 .0809 .0235 .3428 .2097 .1218 77 PRO 77 -.0828 999.9900 999.9900 999.9900 .4496 .1834 -.0635 .2550 .1222 .1396 78 VAL 78 -.0582 999.9900 .6672 999.9900 .5258 .3783 -2.3296 -.3542 -1.1773 -.3098 79 SER 79 -.9779 999.9900 .3727 999.9900 -1.3611 -.6554 .5234 .3067 .3970 -.2273 80 ASN 80 -3.4329 1.0524 999.9900 999.9900 .5222 -.6194 -.0675 -.0809 -.0753 -.4013 81 LEU 81 -.9308 .8730 999.9900 999.9900 .3648 .1023 -1.9943 .3563 -.6231 -.2662 82 ALA 82 -1.4845 999.9900 999.9900 999.9900 -.1129 -.7987 .1076 .5193 .3478 -.2426 83 GLY 83 -1.4300 999.9900 999.9900 999.9900 .7039 -.3631 .4684 .4937 .4825 .0590 84 ALA 84 -.2213 999.9900 999.9900 999.9900 .4999 .1393 .2016 .6079 .4386 .2720 85 VAL 85 -.3682 999.9900 -1.0788 999.9900 .8960 -.1836 -.2521 .5392 .2095 -.0528 86 THR 86 .2184 999.9900 1.1473 999.9900 .1092 .4916 -.1460 .5214 .2433 .3701 87 THR 87 .1937 999.9900 .2916 999.9900 .6112 .3655 -.3882 .5244 .1441 .2465 88 MET 88 -.2651 -2.5481 999.9900 .9587 1.2917 -.1407 .5006 -.0827 .1604 -.0241 89 HIS 89 -.4447 .4588 999.9900 999.9900 .5185 .1775 .2479 .6143 .4616 .2789 90 VAL 90 .3116 999.9900 .3968 999.9900 .7810 .4965 -1.5760 .4240 -.4094 .0675 91 ILE 91 -.0022 -.3653 999.9900 999.9900 .3195 -.0160 -.5013 .3299 -.0164 -.0439 92 ILE 92 -.0879 -2.1272 999.9900 999.9900 -.7199 -.9783 -.1107 .5759 .2898 -.4940 93 GLN 93 -1.0647 .4660 999.9900 1.3059 .5636 .3177 -1.0263 .6260 -.0625 .1451 94 ALA 94 -.7843 999.9900 999.9900 999.9900 .7458 -.0193 .1572 .5452 .3835 .1660 95 PRO 95 .3744 999.9900 999.9900 999.9900 .7944 .5844 .4001 .4055 .4033 .4936 96 VAL 96 -4.3409 999.9900 .6672 999.9900 -.0858 -1.2532 .2964 .1779 .2272 -.6571 97 THR 97 -1.8890 999.9900 .2916 999.9900 .7246 -.2909 .1410 .5956 .4062 -.0272 98 GLU 98 -.6559 .6046 999.9900 -1.0323 .2865 -.1993 .5133 .6436 .5893 .0600 99 LYS 99 -3.0472 .1550 999.9900 -.4035 .8827 -.5633 -.0328 .4417 .2440 -.3440 100 GLU 100 -1.7373 -2.8418 999.9900 -1.0323 .3899 -1.3054 .3336 -.2091 .0170 -.8495 101 LYS 101 999.9900 .6458 999.9900 .7677 999.9900 .7270 -.3936 -5.9026 -3.5416 -.8230 Means: -.4604 .0111 .0595 .2731 .1526 -.0495 .0179 .4094 .2457 .0468 2.00 refined_7