1 GLU 1 999.9900 -.2011 999.9900 -1.0323 .4526 -.2603 .2930 .5106 .4117 .0046 2 ALA 2 -1.9568 999.9900 999.9900 999.9900 .0520 -.9524 .1898 .6080 .4337 -.2768 3 GLU 3 -1.6450 -.9977 999.9900 -1.0323 1.0761 -.6497 -.7949 -.0303 -.3489 -.5707 4 VAL 4 .3116 999.9900 -.2457 999.9900 -.0858 -.0066 -1.6628 .5250 -.3866 -.2316 5 HIS 5 -.7145 -1.1713 999.9900 999.9900 -1.6368 -1.1742 -.4788 -.2170 -.3261 -.8437 6 ASN 6 -.8722 -1.5725 999.9900 999.9900 -2.3288 -1.5912 .4295 .0489 .2075 -.8590 7 GLN 7 -1.9302 -.7946 999.9900 1.3059 .7898 -.1573 -.6129 -.1209 -.3259 -.2272 8 LEU 8 -.0411 -1.9980 999.9900 999.9900 .7753 -.4213 -.6358 .3406 -.0663 -.3118 9 GLU 9 -.4325 .8793 999.9900 -1.0323 1.0761 .1226 -2.5449 .2605 -.9084 -.2990 10 ILE 10 .2768 .6227 999.9900 999.9900 -.5989 .1002 -2.0450 .4881 -.5674 -.2513 11 LYS 11 -.1765 -.4905 999.9900 -.4035 -.6710 -.4290 -.7531 .3374 -.1170 -.3658 12 PHE 12 -.2560 .8396 999.9900 999.9900 .7193 .4343 -.1783 .6265 .2912 .3502 13 ARG 13 -.4343 .7037 999.9900 .5548 -.0022 .2754 -.1418 .4774 .2194 .2446 14 LEU 14 -.9403 .8730 999.9900 999.9900 .7348 .2225 .3634 .4878 .4360 .3037 15 THR 15 -.1166 999.9900 .0483 999.9900 .6112 .1810 .5376 .5369 .5372 .3235 16 ASP 16 .1806 -.3623 999.9900 999.9900 .9215 .2466 .6081 .6568 .6365 .4009 17 GLY 17 1.1139 999.9900 999.9900 999.9900 .0351 .5745 .0877 .6632 .4074 .4750 18 SER 18 -.1309 999.9900 .3727 999.9900 -.1244 .0392 -.1778 .2544 .0743 .0388 19 ASP 19 -.9954 -.9533 999.9900 999.9900 -.4783 -.8090 -.4014 .5715 .1662 -.4514 20 ILE 20 -.4035 .6227 999.9900 999.9900 .4912 .2368 .2832 .2662 .2733 .2520 21 GLY 21 -1.3026 999.9900 999.9900 999.9900 .4303 -.4361 .5626 .3934 .4686 .0209 22 PRO 22 .3744 999.9900 999.9900 999.9900 -.8366 -.2311 .2241 .0709 .1347 -.0418 23 LYS 23 -.3414 -2.1617 999.9900 1.3578 .6576 .1740 -1.0037 -.3176 -.6035 -.0645 24 ALA 24 -1.0292 999.9900 999.9900 999.9900 .6227 -.2033 .1007 .6549 .4240 .0873 25 PHE 25 -.1586 .0765 999.9900 999.9900 -2.2412 -.7744 .0153 -.1166 -.0616 -.4849 26 PRO 26 .1514 999.9900 999.9900 999.9900 -.1050 .0232 .5011 .5892 .5525 .2842 27 ASP 27 .6418 -1.0518 999.9900 999.9900 .7866 .1255 .4485 .5387 .5011 .2728 28 ALA 28 -1.1160 999.9900 999.9900 999.9900 .3801 -.3679 .6285 .6502 .6411 .1357 29 THR 29 -.1384 999.9900 1.1473 999.9900 .1092 .3727 .2881 .6868 .5207 .4186 30 THR 30 -.6474 999.9900 -.8810 999.9900 .9813 -.1824 .0924 .5424 .3549 .0175 31 VAL 31 -.2252 999.9900 .8055 999.9900 -.3121 .0894 .6513 .5710 .6045 .2981 32 SER 32 .7360 999.9900 -.0289 999.9900 .6931 .4667 .5529 .6822 .6283 .5271 33 ALA 33 -.2252 999.9900 999.9900 999.9900 .0817 -.0718 .6453 .6762 .6633 .2945 34 LEU 34 .8442 .5315 999.9900 999.9900 -.6894 .2288 -.4195 .0387 -.1522 .0611 35 LYS 35 1.2214 .1761 999.9900 -.4035 .1791 .1539 .5518 .5383 .5439 .2657 36 GLU 36 .8604 .4305 999.9900 -1.0323 .2865 .1363 .5246 .6606 .6039 .2884 37 THR 37 1.2375 999.9900 .4804 999.9900 .6695 .7958 .3822 .5238 .4648 .6587 38 VAL 38 .2188 999.9900 .3968 999.9900 -.5257 .0300 .3299 .5197 .4406 .1879 39 ILE 39 .4667 .2838 999.9900 999.9900 .6034 .4513 .3142 .6237 .4947 .4583 40 SER 40 .8760 999.9900 -.7153 999.9900 -.3096 -.0497 .4951 .5999 .5563 .1892 41 GLU 41 -.1289 .4207 999.9900 1.7325 .6424 .6667 .1074 .4884 .3296 .5438 42 TRP 42 -.1038 -.5700 999.9900 999.9900 -.9146 -.5295 .2513 .3835 .3284 -.1907 43 PRO 43 -2.0489 999.9900 999.9900 999.9900 -.4005 -1.2247 .5320 .3383 .4190 -.3948 44 ARG 44 .3315 .8164 999.9900 .6901 .4837 .6023 .5012 .4281 .4586 .5630 45 GLU 45 .4426 .6046 999.9900 -1.0323 -.4821 -.1168 .5481 .5074 .5243 .0981 46 LYS 46 -2.5748 1.2989 999.9900 .2495 -.4892 -.2532 -.4838 .5238 .1039 -.1752 47 GLU 47 -.5936 1.1195 999.9900 1.1588 .4526 .5343 .1016 .4736 .3186 .4521 48 ASN 48 .2469 .3778 999.9900 999.9900 .6605 .4284 -.4209 .4028 .0596 .2534 49 GLY 49 -.3903 999.9900 999.9900 999.9900 .3466 -.0219 -.2597 .3607 .0849 .0143 50 PRO 50 -2.8996 999.9900 999.9900 999.9900 -1.3105 -2.1051 .1979 .6711 .4739 -.8353 51 LYS 51 -2.1024 .8596 999.9900 .2495 -1.0384 -.3564 .1990 .2411 .2236 -.1917 52 THR 52 -.6884 999.9900 .0483 999.9900 -1.6680 -.7694 .3691 .4433 .4124 -.2992 53 VAL 53 .8065 999.9900 .7395 999.9900 -2.2406 -.2315 .3066 .3399 .3261 -.0096 54 LYS 54 .0670 -1.8181 999.9900 .1731 -2.6618 -.8133 .2272 .2688 .2514 -.5101 55 GLU 55 .0765 -.6497 999.9900 -1.0323 .6899 -.2289 .3978 .6595 .5505 .0236 56 VAL 56 -.0288 999.9900 .3968 999.9900 .1378 .1686 -.2602 .6140 .2497 .1719 57 LYS 57 -.2858 1.1634 999.9900 .4996 -1.0384 .1677 .0006 .4911 .2867 .1900 58 LEU 58 -.0792 -3.3760 999.9900 999.9900 -.2242 -1.2265 -.0431 .1938 .0951 -.7057 59 ILE 59 .4877 -.9795 999.9900 999.9900 -1.0155 -.5024 .4599 .3686 .4066 -.1358 60 SER 60 -.7578 999.9900 -.7153 999.9900 .8922 -.1937 .4125 .4875 .4562 .0638 61 ALA 61 -2.2093 999.9900 999.9900 999.9900 .4617 -.8738 .2782 .4266 .3648 -.2607 62 GLY 62 .8709 999.9900 999.9900 999.9900 .2782 .5746 .6541 .6438 .6484 .6118 63 LYS 63 -.3161 -2.1617 999.9900 .2495 .5062 -.2945 -.1993 .6058 .2703 -.1523 64 VAL 64 -.3161 999.9900 -.2457 999.9900 -.8010 -.4543 .0781 .5282 .3406 -.1513 65 LEU 65 -.7510 .5236 999.9900 999.9900 .2713 .0146 -.8271 .3524 -.1391 -.0862 66 GLU 66 -.2789 1.1195 999.9900 -1.0323 -1.2865 -.3696 .4281 .4728 .4542 -.0962 67 ASN 67 -.3482 .3778 999.9900 999.9900 -.5831 -.1845 .3215 .1431 .2174 -.0178 68 SER 68 -.3100 999.9900 -.7153 999.9900 .1597 -.2885 .1131 .3027 .2237 -.0899 69 LYS 69 -.8010 -.2695 999.9900 .1731 .6805 -.0088 .2001 .5482 .4032 .1006 70 THR 70 -.3846 999.9900 .6346 999.9900 .6695 .3065 -.2226 .5079 .2035 .2410 71 VAL 71 .5660 999.9900 .7395 999.9900 .6734 .6596 .4122 .5417 .4877 .5865 72 LYS 72 .7090 -2.9005 999.9900 1.0942 .7460 .1486 .4585 .0215 .2036 .1747 73 ASP 73 1.3227 -1.1062 999.9900 999.9900 -.1266 .0300 .5276 .6680 .6095 .2571 74 TYR 74 -.5975 .3463 999.9900 999.9900 -.5629 -.2714 .4725 .5369 .5101 .0391 75 ARG 75 -1.4318 -1.1343 999.9900 .6901 .7064 -.0959 -1.7578 .3661 -.5189 -.2673 76 SER 76 -.6561 999.9900 -.7153 999.9900 .7576 -.2046 .1194 .1731 .1507 -.0643 77 PRO 77 -2.3165 999.9900 999.9900 999.9900 .2989 -1.0088 -.6096 .1497 -.1667 -.6194 78 VAL 78 -1.9553 999.9900 -1.0788 999.9900 .7810 -.7510 .0148 .2654 .1610 -.3946 79 SER 79 -2.7213 999.9900 .6576 999.9900 .2374 -.6088 .0590 .2786 .1871 -.2977 80 ASN 80 -.7903 .3924 999.9900 999.9900 .9106 .1709 .2488 .1767 .2067 .1876 81 LEU 81 -1.6533 .8730 999.9900 999.9900 .5787 -.0672 -2.0258 -.2803 -1.0076 -.5015 82 ALA 82 -1.9992 999.9900 999.9900 999.9900 -.0105 -1.0049 -.1507 .5147 .2375 -.4114 83 GLY 83 -2.9723 999.9900 999.9900 999.9900 .2296 -1.3713 -.2340 .6780 .2727 -.5747 84 ALA 84 -.9610 999.9900 999.9900 999.9900 .4419 -.2595 .2235 .6284 .4597 .0832 85 VAL 85 .3116 999.9900 .5873 999.9900 -1.3636 -.1549 -.1972 .5560 .2422 -.0212 86 THR 86 .4874 999.9900 .7650 999.9900 .1092 .4539 -.2892 .5239 .1851 .3193 87 THR 87 .0164 999.9900 1.6096 999.9900 .9813 .8691 -.4283 .6061 .1751 .5570 88 MET 88 -.3206 .8105 999.9900 1.7963 .9122 .7996 -.4337 .6391 .1921 .5673 89 HIS 89 -.5132 -.1773 999.9900 999.9900 1.0097 .1064 -1.1554 .4495 -.2192 -.0774 90 VAL 90 -.0288 999.9900 .3968 999.9900 .8960 .4213 -1.3444 .4918 -.2733 .0823 91 ILE 91 -.0022 -.3653 999.9900 999.9900 .1689 -.0662 -.5457 .2481 -.0826 -.0992 92 ILE 92 -.2299 -2.2551 999.9900 999.9900 -1.2029 -1.2293 -1.0717 .5554 -.1225 -.8408 93 GLN 93 -.7185 .8911 999.9900 1.3059 -1.6155 -.0342 -.9178 -.1544 -.4725 -.2015 94 ALA 94 -1.1963 999.9900 999.9900 999.9900 -.7624 -.9794 .5657 .5375 .5492 -.2139 95 PRO 95 .6201 999.9900 999.9900 999.9900 .5793 .5997 .1981 .5908 .4272 .4971 96 VAL 96 .2313 999.9900 -1.0788 999.9900 -.1923 -.3466 -.6660 .3007 -.1021 -.2810 97 THR 97 -2.6731 999.9900 1.6096 999.9900 -1.1761 -.7466 -.4924 .0423 -.1805 -.5379 98 GLU 98 -1.4621 .8332 999.9900 -1.0323 .2865 -.3437 .0031 .5673 .3322 -.1341 99 LYS 99 -.6340 .1550 999.9900 .6506 .8827 .3410 -.4429 .3955 .0462 .2368 100 GLU 100 -2.3953 -.3402 999.9900 -1.0323 .0339 -.9335 -.3789 .2827 .0070 -.6383 101 LYS 101 999.9900 -2.9005 999.9900 .4411 999.9900 -.6727 -.4527 -.3770 -.4095 -.5696 Means: -.4621 -.2497 .1857 .2395 -.0034 -.1362 -.0809 .4032 .2008 -.0223 2.00 refined_14