1 GLU 1 999.9900 -.6497 999.9900 -1.0323 .3899 -.4307 .2508 .3412 .3001 -.1400 2 ALA 2 -2.1491 999.9900 999.9900 999.9900 -.9190 -1.5340 -.1719 .3022 .1046 -.7345 3 GLU 3 -2.5676 .8225 999.9900 .3501 1.0761 -.0797 -.1714 .5266 .2358 .0061 4 VAL 4 .5332 999.9900 .2799 999.9900 .1378 .3169 -.6878 .5788 .0510 .1684 5 HIS 5 -.9818 -.5551 999.9900 999.9900 -.6493 -.7287 -.4112 .5938 .1750 -.4007 6 ASN 6 -1.6439 -.4258 999.9900 999.9900 .3127 -.5857 .4079 .2293 .3037 -.2240 7 GLN 7 -2.6620 -.6527 999.9900 1.3059 .2680 -.4352 .0044 .1478 .0880 -.2648 8 LEU 8 -.0411 -1.9980 999.9900 999.9900 .6708 -.4561 -.4470 .3056 -.0080 -.3019 9 GLU 9 -.6642 1.1195 999.9900 -1.0323 1.0761 .1248 -1.7484 .5549 -.4048 -.1157 10 ILE 10 .0813 -2.1272 999.9900 999.9900 -.7199 -.9219 -1.0634 .5169 -.1416 -.6625 11 LYS 11 -.3038 -.5490 999.9900 .3240 -.3378 -.1085 -1.4040 -.0073 -.5893 -.2791 12 PHE 12 -.2457 .2875 999.9900 999.9900 .2172 .0863 -.4698 .5508 .1255 .0680 13 ARG 13 -.7228 -.2334 999.9900 1.1817 .2455 .3305 -.0691 .5933 .3173 .3110 14 LEU 14 -.4282 .5280 999.9900 999.9900 -.7775 -.2259 .4004 .5081 .4632 .0462 15 THR 15 -.1166 999.9900 -.2947 999.9900 .4476 .0121 .2936 .4601 .3907 .1580 16 ASP 16 .1806 -.5889 999.9900 999.9900 .8104 .1340 .4719 .3062 .3753 .2361 17 GLY 17 .7683 999.9900 999.9900 999.9900 .4101 .5892 -.2574 .6342 .2379 .3888 18 SER 18 .0374 999.9900 -.7153 999.9900 .7576 .0266 .1148 .2191 .1756 .0827 19 ASP 19 -.9954 -3.7306 999.9900 999.9900 .8336 -1.2975 -.6065 .1414 -.1702 -.8715 20 ILE 20 -.4035 .6227 999.9900 999.9900 -.3927 -.0578 .2473 .1682 .2012 .0484 21 GLY 21 -.5849 999.9900 999.9900 999.9900 -.0291 -.3070 .6587 .5344 .5896 .1447 22 PRO 22 .4049 999.9900 999.9900 999.9900 .9143 .6596 -.3350 .0655 -.1014 .2624 23 LYS 23 -.2345 -.2178 999.9900 .6506 .0060 .1710 -.2876 -.4036 -.3552 .0234 24 ALA 24 -.8279 999.9900 999.9900 999.9900 .3801 -.2239 .5872 .5559 .5690 .1739 25 PHE 25 -.0017 .3647 999.9900 999.9900 -1.5955 -.4108 .4681 -.1310 .1186 -.1791 26 PRO 26 .6201 999.9900 999.9900 999.9900 -.1935 .2133 .5034 .5976 .5583 .3819 27 ASP 27 .6418 -1.2961 999.9900 999.9900 .5431 -.0370 .5134 .6420 .5884 .2089 28 ALA 28 -.6970 999.9900 999.9900 999.9900 .3365 -.1802 .6154 .6589 .6407 .2284 29 THR 29 -.3748 999.9900 .7650 999.9900 -.7236 -.1112 .4907 .5033 .4980 .1321 30 THR 30 -.1761 999.9900 .0483 999.9900 .7766 .2163 .3526 .6248 .5114 .3252 31 VAL 31 -.2252 999.9900 .6672 999.9900 .0545 .1655 .5094 .4814 .4930 .2974 32 SER 32 .7360 999.9900 -.0289 999.9900 .7781 .4951 .4688 .6302 .5629 .5168 33 ALA 33 .5364 999.9900 999.9900 999.9900 .0817 .3091 .6826 .6944 .6895 .4988 34 LEU 34 .9913 .3419 999.9900 999.9900 .4227 .5853 .1990 .1119 .1482 .4134 35 LYS 35 1.2214 1.2989 999.9900 .8416 .1791 .8765 .6079 .6259 .6184 .8023 36 GLU 36 .8733 .4207 999.9900 -1.0323 .1264 .0970 .5832 .6404 .6165 .2686 37 THR 37 1.2375 999.9900 .2916 999.9900 -.1184 .4702 .5853 .5537 .5669 .5100 38 VAL 38 .8065 999.9900 -.0276 999.9900 -.0367 .2474 .4739 .5934 .5436 .3619 39 ILE 39 1.0115 -.0414 999.9900 999.9900 .4912 .4871 .3023 .6090 .4812 .4745 40 SER 40 1.1864 999.9900 -.0289 999.9900 .6931 .6169 .4084 .5592 .4964 .5636 41 GLU 41 -.4382 .6194 999.9900 -1.0323 -1.5390 -.5975 .0353 .5475 .3341 -.3012 42 TRP 42 -.3568 -.3018 999.9900 999.9900 -1.6678 -.7755 .3594 .5819 .4892 -.2770 43 PRO 43 -1.9661 999.9900 999.9900 999.9900 -1.3105 -1.6383 -.1866 .6095 .2778 -.7134 44 ARG 44 .2784 .4266 999.9900 1.0856 .7064 .7165 .3617 .4056 .3873 .6214 45 GLU 45 -.4919 .8332 999.9900 -1.0323 .3568 -.0836 -.0284 .5002 .2800 .0229 46 LYS 46 -3.5196 -.2178 999.9900 .2495 .8457 -.4785 .1781 .6727 .4666 -.2203 47 GLU 47 -.3633 -2.8418 999.9900 -1.0323 -1.0906 -1.3320 .2549 -.2032 -.0124 -.8794 48 ASN 48 -.7903 .7281 999.9900 999.9900 .4442 .1273 -1.1008 -.4527 -.7227 -.2343 49 GLY 49 -1.4300 999.9900 999.9900 999.9900 .4883 -.4708 -2.2436 .4287 -.7590 -.6891 50 PRO 50 -.2605 999.9900 999.9900 999.9900 -2.3298 -1.2952 -.4231 .3132 .0064 -.6751 51 LYS 51 -2.1024 -2.1617 999.9900 .6177 .5062 -.5045 -.1409 -.5044 -.3530 -.4525 52 THR 52 -.2075 999.9900 .2916 999.9900 .4476 .1772 -.6936 .0429 -.2640 -.0238 53 VAL 53 -.2252 999.9900 .4980 999.9900 -1.1891 -.3054 .6294 .5188 .5649 .0464 54 LYS 54 .7090 1.1488 999.9900 1.3036 .6340 1.0198 .5909 .5183 .5486 .8869 55 GLU 55 -1.1136 -.8169 999.9900 -1.0323 1.0761 -.4717 .5049 -.3674 -.0040 -.2915 56 VAL 56 .4158 999.9900 -1.0788 999.9900 .8960 .0777 .0892 .5848 .3783 .1814 57 LYS 57 -.2075 1.0637 999.9900 .9771 .8457 .7312 .2255 .6630 .4807 .6492 58 LEU 58 -.0536 -2.3037 999.9900 999.9900 -.1723 -.8432 .0919 .2674 .1943 -.4341 59 ILE 59 .5210 -2.2551 999.9900 999.9900 -.7199 -.8180 -.0742 .6195 .3305 -.3817 60 SER 60 -.4057 999.9900 .3727 999.9900 .6235 .1968 .3775 .3586 .3665 .2653 61 ALA 61 -2.2093 999.9900 999.9900 999.9900 .4012 -.9040 .4522 .5161 .4895 -.2100 62 GLY 62 1.0314 999.9900 999.9900 999.9900 .4101 .7207 .4407 .6894 .5789 .6429 63 LYS 63 -.1665 -.2562 999.9900 .6906 -.4892 .0938 -.2000 .5963 .2645 .1236 64 VAL 64 -1.2914 999.9900 -1.0788 999.9900 -1.8525 -1.4076 -.2065 .2226 .0438 -.8413 65 LEU 65 -.5868 .2345 999.9900 999.9900 -.0758 -.1427 .0660 .6862 .4278 .0648 66 GLU 66 -.3633 -.4402 999.9900 -1.0323 -2.5035 -1.0848 .4346 .4061 .4180 -.5831 67 ASN 67 .7786 .3924 999.9900 999.9900 -.2632 .3026 .3653 .1639 .2478 .2874 68 SER 68 .4533 999.9900 -.7153 999.9900 -.0193 -.0938 .3939 .4988 .4551 .1223 69 LYS 69 -1.3827 .0632 999.9900 -.0770 .1791 -.2589 -.0679 .5531 .2944 -.1156 70 THR 70 -.3846 999.9900 -.8810 999.9900 .1092 -.3855 .0731 .5786 .3680 -.1009 71 VAL 71 1.0462 999.9900 .3968 999.9900 .7394 .7275 .5385 .5748 .5597 .6591 72 LYS 72 .9480 -2.9005 999.9900 .1140 -.6710 -.4791 .5538 .3329 .4249 -.2155 73 ASP 73 1.1359 -.4551 999.9900 999.9900 .8336 .5048 .4135 .6338 .5420 .5123 74 TYR 74 -.4658 .8376 999.9900 999.9900 -.4027 -.0103 .2537 .6277 .4719 .1701 75 ARG 75 -.9221 .6123 999.9900 .6901 .6017 .3344 -.6406 .5111 .0312 .2203 76 SER 76 -.4771 999.9900 -.7153 999.9900 -.1819 -.4581 -.1674 .2425 .0717 -.2599 77 PRO 77 -3.3827 999.9900 999.9900 999.9900 -1.3105 -2.3466 -.9418 -.6012 -.7431 -1.5590 78 VAL 78 -4.3409 999.9900 -1.0788 999.9900 -.8010 -2.0736 .3398 -.5666 -.1889 -1.2895 79 SER 79 -1.8383 999.9900 -.0289 999.9900 -.1819 -.6830 .0427 .2478 .1623 -.3517 80 ASN 80 -.9968 -1.5725 999.9900 999.9900 -.0996 -.8896 .5894 .6598 .6305 -.2839 81 LEU 81 -1.7747 .8730 999.9900 999.9900 -.2242 -.3753 -.5540 .2098 -.1085 -.2940 82 ALA 82 -3.4646 999.9900 999.9900 999.9900 -1.6579 -2.5612 .3516 .0350 .1670 -1.1840 83 GLY 83 -.7504 999.9900 999.9900 999.9900 -.5578 -.6541 .3750 .2805 .3225 -.1632 84 ALA 84 -2.2093 999.9900 999.9900 999.9900 .2671 -.9711 .0986 .6014 .3919 -.3105 85 VAL 85 .3758 999.9900 -.2457 999.9900 .4989 .2097 -1.0246 .4538 -.1622 .0116 86 THR 86 .5084 999.9900 .6346 999.9900 .6112 .5847 -.4867 .4243 .0447 .3384 87 THR 87 .2184 999.9900 .9776 999.9900 .2932 .4964 -.1167 .5561 .2758 .3857 88 MET 88 -.2651 1.0862 999.9900 .9587 -.8385 .2353 -.0415 .5604 .3096 .2434 89 HIS 89 -.5497 .8055 999.9900 999.9900 1.0097 .4218 -.4486 .5860 .1549 .2806 90 VAL 90 .2313 999.9900 -.0276 999.9900 -.1376 .0221 -1.5914 .3974 -.4313 -.2256 91 ILE 91 .1597 -.3653 999.9900 999.9900 .7362 .1769 -.9255 .2877 -.2178 -.0214 92 ILE 92 .1597 -2.2551 999.9900 999.9900 .1133 -.6607 -.8892 .5093 -.0734 -.4724 93 GLN 93 -.3964 1.1250 999.9900 1.3059 .6605 .6737 -.8994 .4559 -.1088 .3752 94 ALA 94 -.6579 999.9900 999.9900 999.9900 .8018 .0719 .4597 .5716 .5250 .2938 95 PRO 95 .5449 999.9900 999.9900 999.9900 .6188 .5819 .4944 .5317 .5162 .5475 96 VAL 96 .7260 999.9900 .3968 999.9900 -.0858 .3457 -.0093 .4995 .2875 .3054 97 THR 97 .1734 999.9900 .8779 999.9900 .2932 .4482 .1399 .4632 .3285 .3895 98 GLU 98 -1.2298 -.2267 999.9900 -1.0323 .1264 -.5906 .5347 .5678 .5540 -.2100 99 LYS 99 -3.5196 .8340 999.9900 .9587 .7669 -.0003 .3036 .3177 .3118 .0886 100 GLU 100 -.5790 1.1195 999.9900 .3501 .0814 .2430 -.2561 .5670 .2241 .2138 101 LYS 101 999.9900 -2.9005 999.9900 .1731 999.9900 -.8515 -.1416 -.0813 -.1071 -.5555 Means: -.4334 -.3041 -.0166 .3305 .0259 -.1321 .0025 .3893 .2276 -.0070 2.00 refined_5