1 GLU 1 999.9900 .7809 999.9900 -1.0323 .6424 .1303 .5790 .4599 .5141 .2860 2 ALA 2 -3.4646 999.9900 999.9900 999.9900 .8152 -1.3247 .2820 .2612 .2699 -.5265 3 GLU 3 -1.9096 1.1195 999.9900 -1.0323 -.4821 -.5761 -.1768 .3870 .1521 -.3490 4 VAL 4 -.0288 999.9900 -.2457 999.9900 -1.3636 -.5460 -2.0164 .3412 -.6411 -.6627 5 HIS 5 -1.9498 1.3140 999.9900 999.9900 -1.0138 -.5499 -.0379 .3457 .1858 -.2684 6 ASN 6 -1.8173 -.5828 999.9900 999.9900 -1.7070 -1.3690 .2304 -.0821 .0481 -.7918 7 GLN 7 -.8152 -.6527 999.9900 1.3059 -.0576 -.0549 -1.1833 .0278 -.4768 -.2292 8 LEU 8 .0762 -1.1113 999.9900 999.9900 -2.0927 -1.0426 .3519 .2443 .2892 -.5063 9 GLU 9 -.4497 -.2670 999.9900 -1.0323 .1264 -.4057 .1308 .1838 .1617 -.2180 10 ILE 10 .3059 .6227 999.9900 999.9900 -.5989 .1099 -.0381 .5140 .2840 .1611 11 LYS 11 -.1765 .1550 999.9900 .1140 -.4892 -.0565 -.9520 .2750 -.2362 -.1371 12 PHE 12 .0900 .8396 999.9900 999.9900 .7573 .5623 -1.6185 .6912 -.2712 .1519 13 ARG 13 -.4343 .8164 999.9900 .6901 .4407 .4406 -.6318 .5529 .0593 .3034 14 LEU 14 -1.1383 -1.6805 999.9900 999.9900 .7348 -.6947 -.2010 .4446 .1756 -.3681 15 THR 15 -.1166 999.9900 -.8810 999.9900 .5490 -.1495 .3425 .4110 .3825 .0610 16 ASP 16 .1806 -.6654 999.9900 999.9900 .6026 .0392 .6305 .5966 .6107 .2690 17 GLY 17 1.1139 999.9900 999.9900 999.9900 -.2133 .4503 .0613 .6570 .3922 .4047 18 SER 18 -.1368 999.9900 .3727 999.9900 .3088 .1816 -.3068 .2050 -.0082 .0886 19 ASP 19 -.7969 -1.0518 999.9900 999.9900 -.1878 -.6789 -.0303 .5315 .2974 -.3071 20 ILE 20 -.4035 -.5163 999.9900 999.9900 .2216 -.2327 .0920 .3733 .2561 -.0466 21 GLY 21 -1.7079 999.9900 999.9900 999.9900 -.5578 -1.1328 .3776 .4879 .4389 -.3500 22 PRO 22 .6201 999.9900 999.9900 999.9900 .2426 .4314 .5522 .4082 .4682 .4558 23 LYS 23 -.2799 1.1488 999.9900 -.0397 .0525 .1684 -1.9021 .3634 -.5806 -.0995 24 ALA 24 -1.0292 999.9900 999.9900 999.9900 .4012 -.3140 .5949 .6828 .6462 .1624 25 PHE 25 -.1586 -.0090 999.9900 999.9900 .2172 .0165 .1970 .2354 .2194 .0964 26 PRO 26 .4197 999.9900 999.9900 999.9900 .4496 .4347 .3401 .4877 .4262 .4243 27 ASP 27 1.1285 -1.3328 999.9900 999.9900 .0868 -.0392 .6074 .6082 .6079 .2196 28 ALA 28 -.6970 999.9900 999.9900 999.9900 -.2278 -.4624 .2705 .6616 .4986 .0018 29 THR 29 -.2075 999.9900 1.0667 999.9900 -1.3910 -.1773 -1.4742 .2762 -.4531 -.3460 30 THR 30 -.4672 999.9900 .0483 999.9900 .5164 .0325 -.6065 -.3354 -.4483 -.1689 31 VAL 31 .1911 999.9900 .9747 999.9900 .0545 .4067 .3174 .6107 .4885 .4297 32 SER 32 .7360 999.9900 -.7153 999.9900 .6705 .2304 .4955 .6322 .5752 .3638 33 ALA 33 .2107 999.9900 999.9900 999.9900 .4419 .3263 .6272 .6835 .6600 .4908 34 LEU 34 .2902 .3419 999.9900 999.9900 .7949 .4757 .0377 .2311 .1505 .3392 35 LYS 35 .6780 -.0529 999.9900 1.2407 -.8987 .4416 -.3319 .1864 -.0295 .2946 36 GLU 36 .7157 .6687 999.9900 .3501 -.1867 .3870 .6054 .6466 .6294 .4666 37 THR 37 1.2375 999.9900 .4804 999.9900 .9813 .8997 .6044 .6547 .6337 .7916 38 VAL 38 .2188 999.9900 .6672 999.9900 -.2503 .2119 .0559 .5423 .3396 .2468 39 ILE 39 .4667 .4983 999.9900 999.9900 .8537 .6062 .4659 .3587 .4033 .5287 40 SER 40 .7489 999.9900 -.0289 999.9900 -.0193 .2336 .4317 .6310 .5480 .3527 41 GLU 41 -1.0962 .4305 999.9900 -1.0323 -.3220 -.5050 .3252 .3305 .3283 -.2274 42 TRP 42 .0851 .0906 999.9900 999.9900 -.1614 .0048 .6351 -.0312 .2464 .1236 43 PRO 43 -2.2783 999.9900 999.9900 999.9900 .1187 -1.0798 -.1169 .5335 .2625 -.4358 44 ARG 44 .8469 .6306 999.9900 .7862 .4407 .6981 .4619 .6623 .5788 .6592 45 GLU 45 -.4919 -.8169 999.9900 -1.0323 .0339 -.5768 .6175 .5411 .5729 -.1914 46 LYS 46 -1.4130 -2.9005 999.9900 .6506 .4783 -.5068 .2468 .5492 .4232 -.2483 47 GLU 47 -.5936 -.3402 999.9900 -1.0323 .0339 -.4831 .5280 .5664 .5504 -.1396 48 ASN 48 -.5668 -1.5725 999.9900 999.9900 .4840 -.5518 .0358 .1624 .1096 -.2914 49 GLY 49 -.5142 999.9900 999.9900 999.9900 .6890 .0874 .0456 .5229 .3107 .1858 50 PRO 50 .1313 999.9900 999.9900 999.9900 .1827 .1570 .1970 .3433 .2823 .2136 51 LYS 51 -2.1024 .8596 999.9900 -.4035 .3573 -.3385 .3160 .4592 .3995 -.1310 52 THR 52 -.1311 999.9900 -.2947 999.9900 .0022 -.1412 .1661 .6064 .4230 .0698 53 VAL 53 -.0404 999.9900 .2799 999.9900 -1.5772 -.4459 .0971 .2431 .1823 -.1995 54 LYS 54 .0195 -.2970 999.9900 1.3036 -1.4057 .1848 .2015 .5457 .4023 .2387 55 GLU 55 -.7734 .5971 999.9900 -1.0323 -1.0906 -.5748 .4524 .3460 .3903 -.2501 56 VAL 56 .2313 999.9900 .6672 999.9900 -.2503 .2161 .4538 .6963 .5953 .3597 57 LYS 57 -.2075 .8340 999.9900 1.4536 .5850 .8238 .6070 .5549 .5766 .7544 58 LEU 58 .0291 -2.1315 999.9900 999.9900 -.5333 -.8786 -.0590 .6001 .3255 -.4189 59 ILE 59 -.6113 .6227 999.9900 999.9900 .9338 .3151 .1740 .5928 .4183 .3424 60 SER 60 -.7052 999.9900 .3727 999.9900 .1597 -.0576 .4429 .6181 .5451 .1776 61 ALA 61 -3.4646 999.9900 999.9900 999.9900 .8152 -1.3247 -4.3970 -.1374 -1.9122 -1.7959 62 GLY 62 -2.9723 999.9900 999.9900 999.9900 .7883 -1.0920 .0183 .1211 .0754 -.5112 63 LYS 63 -.2023 .8340 999.9900 .7261 .7669 .5702 -.0153 .5911 .3384 .4895 64 VAL 64 -.4192 999.9900 .6672 999.9900 .5521 .2667 .4534 .6765 .5836 .3860 65 LEU 65 -.5127 -1.4996 999.9900 999.9900 .5787 -.4779 -.2091 .4667 .1851 -.2352 66 GLU 66 -.3633 -.6022 999.9900 -1.0323 -1.5390 -.8842 .0714 .4745 .3066 -.4985 67 ASN 67 1.1117 .3778 999.9900 999.9900 .4442 .6445 .4796 .2713 .3581 .5369 68 SER 68 .1093 999.9900 .3727 999.9900 .5215 .3345 .4224 .5996 .5258 .4051 69 LYS 69 -.7069 .1761 999.9900 .8769 .6340 .3714 -.2722 .6561 .2693 .3202 70 THR 70 -.5003 999.9900 -.8810 999.9900 -.0562 -.4792 .3531 .1518 .2357 -.1865 71 VAL 71 -.2793 999.9900 1.1129 999.9900 .4426 .4254 .3994 .4783 .4454 .4308 72 LYS 72 .2805 .8340 999.9900 1.3578 .6340 .8929 .6277 -.0705 .2204 .7174 73 ASP 73 .8349 -1.4542 999.9900 999.9900 -.7687 -.4627 .1796 .5629 .4032 -.1291 74 TYR 74 -.4834 .2608 999.9900 999.9900 .7784 .1853 .3681 .4992 .4446 .2846 75 ARG 75 -1.8488 -.2995 999.9900 .1593 .1299 -.3400 -.5788 .5100 .0563 -.2527 76 SER 76 .1787 999.9900 -.0289 999.9900 .3749 .1749 .0541 -.2122 -.1013 .0733 77 PRO 77 -.4286 999.9900 999.9900 999.9900 -.4005 -.4146 .5263 .5559 .5436 .0633 78 VAL 78 -.2793 999.9900 .5873 999.9900 .6734 .3271 .2356 .5935 .4444 .3621 79 SER 79 -2.9368 999.9900 -.7153 999.9900 .5215 -1.0436 -.2625 .5163 .1918 -.5754 80 ASN 80 -1.9210 -1.0148 999.9900 999.9900 .5588 -.7923 .1159 .3049 .2262 -.3912 81 LEU 81 -.4416 .2345 999.9900 999.9900 -.2242 -.1438 -3.0298 .5731 -.9281 -.5776 82 ALA 82 -1.2898 999.9900 999.9900 999.9900 -1.3426 -1.3162 -2.3840 .5272 -.6858 -1.1223 83 GLY 83 -1.7079 999.9900 999.9900 999.9900 -.2990 -1.0035 .4548 .1269 .2727 -.3563 84 ALA 84 -1.1963 999.9900 999.9900 999.9900 .5367 -.3298 .2012 .5104 .3816 .0130 85 VAL 85 -.2674 999.9900 .3968 999.9900 -.5257 -.1321 -.9795 .5740 -.0733 -.1604 86 THR 86 -.2075 999.9900 .2916 999.9900 .1586 .0809 .0028 .5116 .2996 .1514 87 THR 87 .1937 999.9900 .0483 999.9900 .5164 .2528 -.4966 .5995 .1428 .1722 88 MET 88 -.3503 1.0862 999.9900 .9587 .4206 .5288 -.7389 .5245 -.0019 .3168 89 HIS 89 -.2681 -.2881 999.9900 999.9900 -.3908 -.3156 -.5736 .5398 .0759 -.1961 90 VAL 90 -.0288 999.9900 .4980 999.9900 .7810 .4168 -3.1482 .1839 -1.2044 -.3428 91 ILE 91 -.1408 -.0177 999.9900 999.9900 -2.1444 -.7676 -2.3068 .2388 -.8219 -.8742 92 ILE 92 -.1621 -.0414 999.9900 999.9900 -.1449 -.1161 -.3525 .5244 .1590 -.0353 93 GLN 93 -.5591 .5127 999.9900 1.3059 -.9446 .0787 -.8257 .5770 -.0074 .0110 94 ALA 94 -1.4499 999.9900 999.9900 999.9900 .1657 -.6421 -.3272 .2421 .0049 -.3423 95 PRO 95 .1313 999.9900 999.9900 999.9900 .6188 .3751 .4732 .5822 .5367 .4514 96 VAL 96 .1911 999.9900 -1.0788 999.9900 -1.3636 -.7504 .1785 .4280 .3240 -.3290 97 THR 97 .4874 999.9900 -.8810 999.9900 .5490 .0518 -.9802 .2767 -.2470 -.1096 98 GLU 98 -3.2255 -2.8418 999.9900 .3501 .6424 -1.2687 -.1840 .2260 .0552 -.8388 99 LYS 99 -1.8261 -.2970 999.9900 -.0770 .7872 -.2980 -1.2412 .2903 -.3478 -.3487 100 GLU 100 -.6811 .8332 999.9900 .3501 .1264 .1572 -.1024 .5298 .2664 .1760 101 LYS 101 999.9900 .8596 999.9900 .9771 999.9900 .9379 -.0025 .3263 .1854 .6275 Means: -.4701 -.1083 .1168 .3635 .0276 -.0941 -.1444 .4211 .1846 -.0045 2.00 refined_2