1 GLU 1 999.9900 1.1195 999.9900 -1.0323 .7566 .2813 -.0250 .3890 .2008 .2416 2 ALA 2 -.7739 999.9900 999.9900 999.9900 -.1129 -.4434 .2365 .6651 .4865 .0037 3 GLU 3 -2.0601 -2.8418 999.9900 -1.0323 -1.0906 -1.7562 -.3656 .0250 -.1377 -1.2276 4 VAL 4 -1.1433 999.9900 .2799 999.9900 -.3781 -.4139 .2860 .5943 .4658 -.0723 5 HIS 5 -1.6168 .8055 999.9900 999.9900 .4328 -.1262 .1586 .2141 .1910 -.0012 6 ASN 6 -1.3289 .2165 999.9900 999.9900 .5940 -.1728 .1873 .4844 .3606 .0307 7 GLN 7 -3.1236 .2115 999.9900 1.3059 .5636 -.2607 -.1662 .4989 .2217 -.1183 8 LEU 8 .0762 -3.3760 999.9900 999.9900 .3648 -.9783 .2725 .1699 .2127 -.4985 9 GLU 9 -.4269 -.2670 999.9900 .3501 .7127 .0922 -.5185 .1863 -.1074 .0061 10 ILE 10 .3059 .6227 999.9900 999.9900 -1.0155 -.0290 -.7221 .6091 .0545 -.0400 11 LYS 11 -.4529 -.0337 999.9900 1.0897 -.1497 .3086 -.1817 .3834 .1480 .2493 12 PHE 12 -.2457 .4802 999.9900 999.9900 .6382 .2909 .0120 .6587 .3892 .3087 13 ARG 13 -.5160 .7037 999.9900 .9503 -.0022 .4172 -.0637 .3849 .1980 .3439 14 LEU 14 -2.0617 -1.8410 999.9900 999.9900 .5787 -1.1080 .2511 .3903 .3323 -.5365 15 THR 15 .8748 999.9900 -.8810 999.9900 .5490 .1809 .4212 .4262 .4241 .2781 16 ASP 16 .0771 -.9533 999.9900 999.9900 -.3226 -.3996 .5449 .6587 .6113 .0009 17 GLY 17 .8709 999.9900 999.9900 999.9900 -.3452 .2629 .2850 .5785 .4480 .3473 18 SER 18 -.2118 999.9900 .6576 999.9900 -.6377 -.0639 -.1689 .4095 .1685 .0098 19 ASP 19 -.7969 -.8657 999.9900 999.9900 .8104 -.2841 .0389 .5027 .3095 -.0621 20 ILE 20 -.4035 .6227 999.9900 999.9900 -.7199 -.1669 .4797 .3099 .3806 .0578 21 GLY 21 -1.3026 999.9900 999.9900 999.9900 .0351 -.6337 .5124 .1719 .3232 -.1458 22 PRO 22 .3744 999.9900 999.9900 999.9900 -.6674 -.1465 .5572 .2202 .3606 .1211 23 LYS 23 -.6340 -1.6955 999.9900 .2495 .5595 -.2542 -.6251 -.5624 -.5885 -.3512 24 ALA 24 -1.0292 999.9900 999.9900 999.9900 .2908 -.3692 -.2934 .5654 .2075 -.1166 25 PHE 25 -.2986 .0765 999.9900 999.9900 -.3041 -.1754 -.5087 .2204 -.0834 -.1629 26 PRO 26 .5449 999.9900 999.9900 999.9900 .4021 .4735 .5019 .5126 .5081 .4904 27 ASP 27 .6418 -2.0928 999.9900 999.9900 .5121 -.3130 .6154 .6219 .6192 .0597 28 ALA 28 -.6970 999.9900 999.9900 999.9900 -.4068 -.5519 .5480 .6196 .5897 .0159 29 THR 29 -.0745 999.9900 .0483 999.9900 -.0562 -.0275 .4028 .5714 .5011 .1784 30 THR 30 -.1839 999.9900 .2916 999.9900 -1.0006 -.2976 .4595 .6598 .5764 .0453 31 VAL 31 -.2252 999.9900 .5873 999.9900 .0545 .1389 .5819 .5358 .5550 .3069 32 SER 32 .9076 999.9900 .3727 999.9900 .7781 .6861 .3957 .6103 .5209 .6129 33 ALA 33 .2107 999.9900 999.9900 999.9900 -.4068 -.0980 .3990 .6591 .5507 .2155 34 LEU 34 1.1349 .5315 999.9900 999.9900 -.0308 .5452 -.3461 -.1244 -.2168 .2330 35 LYS 35 .6780 1.2989 999.9900 .6506 .1791 .6914 .4007 .5936 .5132 .6359 36 GLU 36 .8604 .4305 999.9900 -1.0323 .2865 .1363 .6764 .6321 .6506 .3089 37 THR 37 1.2375 999.9900 .4804 999.9900 .9813 .8997 .4187 .5597 .5009 .7355 38 VAL 38 .9834 999.9900 .7395 999.9900 .1378 .6202 .5120 .5971 .5617 .5940 39 ILE 39 .0556 .6227 999.9900 999.9900 -.1449 .1778 .2121 .5870 .4308 .2665 40 SER 40 .8760 999.9900 -.7153 999.9900 -.1819 -.0071 .3430 .5515 .4646 .1746 41 GLU 41 -1.2742 -.3402 999.9900 -1.0323 .4218 -.5562 -1.2622 .5453 -.2078 -.4903 42 TRP 42 -.2197 -.1373 999.9900 999.9900 -.9146 -.4239 .6259 .3389 .4585 -.0614 43 PRO 43 -1.9661 999.9900 999.9900 999.9900 -.6674 -1.3168 .4924 .5713 .5384 -.3925 44 ARG 44 .2784 .8164 999.9900 .1593 .4407 .3708 .5044 .6453 .5866 .4291 45 GLU 45 .3258 .7809 999.9900 -1.0323 -1.5390 -.3662 .5168 .6184 .5760 -.0549 46 LYS 46 -1.8854 .7597 999.9900 1.3578 -.4892 .2202 .2826 .6005 .4680 .2834 47 GLU 47 -1.1136 -1.0866 999.9900 -1.0323 -.1867 -.8548 -.1163 .3513 .1565 -.5307 48 ASN 48 -.7903 -2.0766 999.9900 999.9900 .4024 -.8215 -.2754 .2262 .0172 -.5027 49 GLY 49 -.2744 999.9900 999.9900 999.9900 .8016 .2636 -1.0596 .2334 -.3413 -.0747 50 PRO 50 .5449 999.9900 999.9900 999.9900 .2989 .4219 .5572 .3314 .4255 .4331 51 LYS 51 -2.7709 .4914 999.9900 -.0770 .7669 -.3333 .6109 -.1392 .1734 -.1707 52 THR 52 -.5003 999.9900 .7650 999.9900 -.2561 .0028 -.1540 .4681 .2089 .0645 53 VAL 53 .1911 999.9900 .1416 999.9900 -.3121 .0069 .5057 .1245 .2834 .1302 54 LYS 54 .3654 .6560 999.9900 1.0942 -2.0338 .2352 -.0157 .3443 .1943 .2150 55 GLU 55 -.7937 .1870 999.9900 -1.0323 .4526 -.2966 .4013 .0296 .1845 -.1259 56 VAL 56 .3894 999.9900 .3968 999.9900 -.8010 -.0050 .3231 .6040 .4869 .1824 57 LYS 57 -.3286 -1.9682 999.9900 -.0397 .6340 -.3485 .5602 .5528 .5559 -.0899 58 LEU 58 -.0792 -2.1315 999.9900 999.9900 .7139 -.4989 .1200 .4240 .2974 -.1906 59 ILE 59 .3059 -2.2551 999.9900 999.9900 -.3033 -.7508 .0215 .5567 .3337 -.3349 60 SER 60 -1.1635 999.9900 .3727 999.9900 -.0193 -.2700 .3137 .5819 .4702 .0171 61 ALA 61 -1.7252 999.9900 999.9900 999.9900 .8416 -.4418 .1727 .4958 .3611 -.0538 62 GLY 62 .1996 999.9900 999.9900 999.9900 -.5578 -.1791 .4545 .6650 .5715 .1904 63 LYS 63 -.1715 -.4721 999.9900 -.4035 .7460 -.1409 -.0653 .3987 .2054 -.0530 64 VAL 64 -.4192 999.9900 .8055 999.9900 .5258 .3040 .3442 .6364 .5147 .3786 65 LEU 65 -.3855 -1.4996 999.9900 999.9900 .4774 -.4692 -.5509 .4763 .0483 -.2965 66 GLU 66 -.3890 .8034 999.9900 -1.0323 -2.5035 -.7803 .4471 .0324 .2052 -.4403 67 ASN 67 .7786 -.4258 999.9900 999.9900 -.0278 .1083 .3162 .3142 .3150 .1911 68 SER 68 .4341 999.9900 .3727 999.9900 -.0193 .2625 -.1834 .6430 .2986 .2494 69 LYS 69 -1.3827 .1761 999.9900 .3546 -1.2036 -.3402 -1.1810 .2731 -.3328 -.3727 70 THR 70 -.4045 999.9900 -.8810 999.9900 .7246 -.1870 .1100 -.2578 -.1046 -.1418 71 VAL 71 .1911 999.9900 1.0696 999.9900 -.1923 .3561 .2770 .5183 .4177 .3727 72 LYS 72 -.1232 -1.9682 999.9900 .4411 -.1497 -.2717 .1065 .1612 .1384 -.1559 73 ASP 73 .2633 -.3623 999.9900 999.9900 -1.3622 -.4871 .4796 .4607 .4686 -.1042 74 TYR 74 -.7788 .8258 999.9900 999.9900 .5127 .1866 .4941 .5595 .5323 .3227 75 ARG 75 -.3884 -.0184 999.9900 1.1817 .4407 .4795 -.4405 .6228 .1798 .3685 76 SER 76 -.0163 999.9900 -.0289 999.9900 -.0193 -.0215 -.2358 -.0187 -.1092 -.0638 77 PRO 77 -.9057 999.9900 999.9900 999.9900 -1.3105 -1.1081 .3220 .5742 .4691 -.3300 78 VAL 78 -4.3409 999.9900 .8055 999.9900 -.3121 -1.2825 -2.8360 .3715 -.9650 -1.2624 79 SER 79 -.4678 999.9900 -.7153 999.9900 .6705 -.1709 -.3338 .3933 .0903 -.0906 80 ASN 80 -.7903 -.4258 999.9900 999.9900 .8607 -.1185 -.1519 .3983 .1691 -.0218 81 LEU 81 -2.5767 .8730 999.9900 999.9900 .9565 -.2491 -2.2799 .1335 -.8721 -.5787 82 ALA 82 -2.2766 999.9900 999.9900 999.9900 -.0105 -1.1436 .4268 .5831 .5180 -.3193 83 GLY 83 -2.9723 999.9900 999.9900 999.9900 -.2990 -1.6357 -.1415 .5613 .2489 -.7129 84 ALA 84 -.7587 999.9900 999.9900 999.9900 .0520 -.3534 .1123 .6739 .4399 .0199 85 VAL 85 -.3682 999.9900 .8055 999.9900 -.9137 -.1588 -.8519 .5450 -.0370 -.1567 86 THR 86 -.0343 999.9900 -.8810 999.9900 -.2561 -.3905 -.9691 .1275 -.3294 -.4026 87 THR 87 .2184 999.9900 -.8810 999.9900 -.6102 -.4243 -.1111 .5122 .2525 -.1744 88 MET 88 -.4143 -1.7864 999.9900 .9587 .0476 -.2986 -.4768 .4588 .0690 -.2021 89 HIS 89 -.2950 -.4127 999.9900 999.9900 .1122 -.1985 -1.2138 .5809 -.1669 -.2457 90 VAL 90 .3116 999.9900 -1.0788 999.9900 -.3121 -.3597 -1.4997 .2388 -.4856 -.4680 91 ILE 91 .2768 -.3653 999.9900 999.9900 -1.0155 -.3680 -1.2610 .1882 -.4157 -.4354 92 ILE 92 -.9289 -2.1272 999.9900 999.9900 -.5989 -1.2183 -.6540 .5685 .0591 -.7481 93 GLN 93 -1.2769 1.2376 999.9900 1.3059 -.0576 .3022 -1.1636 .4034 -.2496 .0748 94 ALA 94 -1.1160 999.9900 999.9900 999.9900 .4419 -.3370 .0466 -.1758 -.0831 -.2008 95 PRO 95 -2.0489 999.9900 999.9900 999.9900 -1.0436 -1.5463 .2748 .3883 .3410 -.6074 96 VAL 96 .8065 999.9900 .7395 999.9900 .5521 .6993 -.1857 .5810 .2616 .4987 97 THR 97 -1.7819 999.9900 .2916 999.9900 -.1184 -.5362 .0801 .5834 .3737 -.1890 98 GLU 98 -1.0962 .7809 999.9900 -1.0323 .2865 -.2653 -.7763 .4080 -.0855 -.2382 99 LYS 99 -1.8261 .7597 999.9900 .3546 -2.0338 -.4782 -.4652 .0254 -.1790 -.4044 100 GLU 100 -2.2616 -.3402 999.9900 -1.0323 .1264 -.8769 .4501 .5777 .5246 -.4133 101 LYS 101 999.9900 .0381 999.9900 .8634 999.9900 .5883 .4329 .4065 .4178 .5208 Means: -.5141 -.3134 .1467 .2284 -.0690 -.1878 -.0320 .4099 .2251 -.0429 2.00 refined_20