1 GLU 1 999.9900 -.3402 999.9900 -1.0323 .1264 -.4154 .5782 .5489 .5623 -.0238 2 ALA 2 -1.2072 999.9900 999.9900 999.9900 -.1129 -.6600 .2028 .6330 .4537 -.1211 3 GLU 3 -3.2255 -2.8418 999.9900 -1.0323 -1.8950 -2.2487 -.1145 -.2735 -.2072 -1.5638 4 VAL 4 -.3161 999.9900 -1.0788 999.9900 -.1376 -.5108 -.4670 .1994 -.0783 -.3600 5 HIS 5 -.6701 -1.1713 999.9900 999.9900 .5967 -.4149 -.0194 .0764 .0365 -.2376 6 ASN 6 -1.7258 .2165 999.9900 999.9900 .4024 -.3689 .5324 .5296 .5307 -.0090 7 GLN 7 -.8581 1.0195 999.9900 1.3059 .9038 .5927 -1.2127 .4776 -.2267 .2727 8 LEU 8 -.0411 -1.6805 999.9900 999.9900 -.2242 -.6486 -1.4283 .5418 -.2791 -.5665 9 GLU 9 -.4325 1.0525 999.9900 -1.0323 -.1867 -.1498 -.9405 .4589 -.1242 -.1801 10 ILE 10 -.1535 .6227 999.9900 999.9900 -1.2029 -.2446 -.1074 .5034 .2489 -.0675 11 LYS 11 -.3223 -.0337 999.9900 1.4535 -.4892 .4124 -.4662 .0858 -.1442 .2402 12 PHE 12 -.2457 .4802 999.9900 999.9900 .5949 .2765 .3254 .5558 .4598 .3421 13 ARG 13 -.6502 .8164 999.9900 1.0776 .5640 .5771 .3321 .5910 .4831 .5441 14 LEU 14 -2.0617 .8730 999.9900 999.9900 .4774 -.2371 .6133 .5251 .5619 .0854 15 THR 15 .1314 999.9900 -.8810 999.9900 .1092 -.2135 .4064 .4360 .4237 .0404 16 ASP 16 .1806 -1.3328 999.9900 999.9900 .8336 -.1062 .6445 .5235 .5739 .1699 17 GLY 17 .8709 999.9900 999.9900 999.9900 .6270 .7489 .3537 .6294 .5069 .6203 18 SER 18 -.3025 999.9900 -.0289 999.9900 -.5437 -.2917 .4997 .2747 .3684 -.0201 19 ASP 19 -.9954 -.9533 999.9900 999.9900 .1337 -.6050 .1200 .3953 .2806 -.2599 20 ILE 20 -.4035 .6227 999.9900 999.9900 .3195 .1796 .4772 -.0228 .1855 .1986 21 GLY 21 -1.0419 999.9900 999.9900 999.9900 -.2133 -.6276 .1852 .4432 .3285 -.1567 22 PRO 22 .3744 999.9900 999.9900 999.9900 .8563 .6153 .3916 .3550 .3703 .4943 23 LYS 23 -.4529 -1.6955 999.9900 .3546 .8827 -.1113 -1.3855 -.4737 -.8536 -.3451 24 ALA 24 -.9979 999.9900 999.9900 999.9900 .8018 -.0981 .1795 .6042 .4272 .1469 25 PHE 25 -.0168 -.0090 999.9900 999.9900 -.9498 -.3252 -.0205 .4098 .2305 -.1173 26 PRO 26 .5449 999.9900 999.9900 999.9900 .2989 .4219 .6277 .5482 .5813 .5049 27 ASP 27 .8349 -.7868 999.9900 999.9900 .5431 .1971 .4357 .3154 .3655 .2685 28 ALA 28 -.6970 999.9900 999.9900 999.9900 -.2694 -.4832 .3914 .5817 .5024 .0017 29 THR 29 -.2075 999.9900 .7650 999.9900 -.0562 .1671 .3418 .3470 .3449 .2380 30 THR 30 -.2569 999.9900 .2916 999.9900 -.1848 -.0500 .5567 .6856 .6319 .2184 31 VAL 31 -.2252 999.9900 .8662 999.9900 -.3121 .1096 .5963 .4979 .5389 .2846 32 SER 32 .9076 999.9900 -.7153 999.9900 .7781 .3235 .3635 .5754 .4871 .3819 33 ALA 33 .2107 999.9900 999.9900 999.9900 .0520 .1313 .6312 .6781 .6586 .3930 34 LEU 34 .9913 .3419 999.9900 999.9900 -.5333 .2666 .0349 .0297 .0319 .1729 35 LYS 35 1.2214 1.1188 999.9900 .6133 .1791 .7492 .4503 .4180 .4314 .6592 36 GLU 36 .6116 .6194 999.9900 -1.0323 .3899 .1472 .4540 .6618 .5752 .2841 37 THR 37 .7219 999.9900 .7650 999.9900 -.8522 .2116 .0125 .4783 .2842 .2251 38 VAL 38 1.0462 999.9900 -1.0788 999.9900 .7810 .2495 .2156 .5885 .4331 .3105 39 ILE 39 .4667 .4983 999.9900 999.9900 .7362 .5671 .4456 .6085 .5406 .5511 40 SER 40 .8651 999.9900 .3727 999.9900 .9098 .7159 .6323 .6866 .6640 .6933 41 GLU 41 .3258 .6194 999.9900 .3501 .3899 .4213 -.4964 .6640 .1805 .3088 42 TRP 42 -.3875 -.6490 999.9900 999.9900 .4467 -.1966 .0594 .3129 .2073 -.0435 43 PRO 43 -.9386 999.9900 999.9900 999.9900 -.6674 -.8030 .2358 .5820 .4378 -.1970 44 ARG 44 .2784 -2.0954 999.9900 .1593 -.4506 -.3898 .3556 -.0229 .1348 -.2309 45 GLU 45 -.2702 -.2670 999.9900 .3501 .7566 .1424 .4778 .2350 .3362 .2137 46 LYS 46 -2.2985 -.7632 999.9900 .1140 -.5755 -.6818 .0812 .0635 .0708 -.4664 47 GLU 47 -1.7894 1.1195 999.9900 -1.0323 .2491 -.3633 .5097 .6111 .5688 -.0554 48 ASN 48 -2.8943 -.2921 999.9900 999.9900 -.1777 -1.1214 .4448 .4607 .4541 -.4917 49 GLY 49 -2.4582 999.9900 999.9900 999.9900 -1.5458 -2.0020 .2595 .3260 .2965 -.8546 50 PRO 50 -.0828 999.9900 999.9900 999.9900 .6188 .2680 -.0187 .5944 .3389 .2779 51 LYS 51 -3.5196 -.6359 999.9900 .1140 .2547 -.7346 .4921 .3454 .4065 -.4050 52 THR 52 -.2075 999.9900 .2916 999.9900 .9813 .3551 .2856 .6502 .4983 .4002 53 VAL 53 .5660 999.9900 -1.0788 999.9900 .7394 .0755 .3054 .3513 .3322 .1767 54 LYS 54 .7090 .7020 999.9900 -.4035 -2.0338 -.2860 -.2742 -.0846 -.1636 -.2555 55 GLU 55 -.6642 .5971 999.9900 1.1588 -1.0906 .0003 -.1923 .0104 -.0741 -.0301 56 VAL 56 -.0288 999.9900 .4980 999.9900 -1.0415 -.1908 .5641 .6464 .6121 .1276 57 LYS 57 -.3350 1.2989 999.9900 1.0822 .2547 .6766 .1657 .3105 .2501 .5513 58 LEU 58 -.0536 -2.3037 999.9900 999.9900 -2.0927 -1.4833 -.3188 -.4131 -.3738 -1.0364 59 ILE 59 -.1241 .6227 999.9900 999.9900 -.3033 .0651 .2455 .5485 .4222 .1979 60 SER 60 -1.1635 999.9900 .6576 999.9900 -.0193 -.1751 .3354 .5453 .4578 .0711 61 ALA 61 -2.2093 999.9900 999.9900 999.9900 .8416 -.6838 -.0862 .4606 .2328 -.2483 62 GLY 62 .1123 999.9900 999.9900 999.9900 .2782 .1952 .4050 .6852 .5607 .3702 63 LYS 63 -.1867 1.1488 999.9900 .1731 .5595 .3736 -.5705 .3909 -.0097 .2412 64 VAL 64 -.1473 999.9900 .3968 999.9900 .3189 .1895 .3116 .6334 .4994 .3027 65 LEU 65 -.0766 -2.1315 999.9900 999.9900 .6258 -.5274 -.0410 .6698 .3736 -.1907 66 GLU 66 -.6163 -.3559 999.9900 -1.0323 -1.0906 -.7738 .5921 .5673 .5776 -.3226 67 ASN 67 .7786 -1.5725 999.9900 999.9900 -2.3288 -1.0409 .3727 .0316 .1737 -.5437 68 SER 68 .7489 999.9900 -.0289 999.9900 .0747 .2649 -.9027 .4194 -.1315 .0623 69 LYS 69 -1.2016 1.1488 999.9900 .2495 -.6710 -.0449 -.9193 .5890 -.0395 -.0793 70 THR 70 -.5003 999.9900 -.8810 999.9900 .2056 -.3919 .0225 .1902 .1203 -.1926 71 VAL 71 .7683 999.9900 .6672 999.9900 -1.0415 .1313 .3142 .3441 .3316 .2105 72 LYS 72 .2805 -2.9005 999.9900 1.6663 -.4892 .0447 .2219 .1024 .1522 .0782 73 ASP 73 .6201 .2812 999.9900 999.9900 .8104 .5706 .3590 .6306 .5174 .5403 74 TYR 74 -.5197 .8492 999.9900 999.9900 -.5629 -.0778 .5808 .2349 .3790 .1164 75 ARG 75 -.5855 -.4122 999.9900 .1593 -.2445 -.1847 .0335 .6056 .3673 -.0406 76 SER 76 -.3025 999.9900 .3727 999.9900 -.9994 -.3097 .0541 .2461 .1661 -.1258 77 PRO 77 -2.4417 999.9900 999.9900 999.9900 .2989 -1.0714 .3808 -.1578 .0666 -.4800 78 VAL 78 -4.3409 999.9900 -1.0788 999.9900 -1.1891 -2.2029 .3040 -1.3921 -.6854 -1.5394 79 SER 79 -2.4175 999.9900 -.7153 999.9900 .3425 -.9301 -.5236 .0301 -.2006 -.6568 80 ASN 80 -2.5793 -.0252 999.9900 999.9900 .1006 -.8346 -.3449 .5627 .1845 -.4572 81 LEU 81 -2.6981 .8730 999.9900 999.9900 .7753 -.3500 -1.9349 .0174 -.7961 -.5935 82 ALA 82 -3.4646 999.9900 999.9900 999.9900 .1657 -1.6495 .2210 .2460 .2356 -.7080 83 GLY 83 -2.1575 999.9900 999.9900 999.9900 -.5578 -1.3576 -.0368 .2224 .1072 -.6324 84 ALA 84 -.7199 999.9900 999.9900 999.9900 .4012 -.1594 .1248 .5278 .3599 .0835 85 VAL 85 -.3682 999.9900 .4980 999.9900 .6503 .2601 -1.2069 .5814 -.1637 .0309 86 THR 86 .1937 999.9900 -.8810 999.9900 -.7236 -.4703 -1.0352 .0867 -.3807 -.4719 87 THR 87 .1937 999.9900 .2916 999.9900 .4476 .3110 -.0853 .4801 .2445 .2655 88 MET 88 -.2651 -1.7864 999.9900 2.2863 .3104 .1363 -.5431 .6110 .1301 .1022 89 HIS 89 -.2950 -.6348 999.9900 999.9900 .3381 -.1972 -2.0193 .4945 -.5529 -.4233 90 VAL 90 .3116 999.9900 .8662 999.9900 .5776 .5851 -1.6267 .4580 -.4107 .1173 91 ILE 91 .5210 .6122 999.9900 999.9900 -1.0155 .0392 -.8769 .2181 -.2382 -.1082 92 ILE 92 .2768 -.0177 999.9900 999.9900 -2.8566 -.8659 .0342 .6400 .3876 -.3847 93 GLN 93 -.7185 1.2376 999.9900 1.3059 .5636 .5971 -.8563 .2783 -.1945 .3018 94 ALA 94 -.7843 999.9900 999.9900 999.9900 -.1129 -.4486 .1404 .4559 .3244 -.0752 95 PRO 95 .4049 999.9900 999.9900 999.9900 .6931 .5490 .1594 .4450 .3260 .4256 96 VAL 96 1.0462 999.9900 .4980 999.9900 .8960 .8134 .3934 .6528 .5447 .6973 97 THR 97 -3.2663 999.9900 -.8810 999.9900 .1092 -1.3460 -.2406 .2905 .0692 -.7977 98 GLU 98 -3.2255 .8225 999.9900 -1.0323 .0339 -.8503 .6142 .3357 .4517 -.4086 99 LYS 99 -3.5196 .8596 999.9900 .2495 .5595 -.3203 .2754 .1391 .1959 -.1696 100 GLU 100 -1.0162 -2.8418 999.9900 -1.0323 .3899 -1.1251 .0283 .1686 .1101 -.7173 101 LYS 101 999.9900 .1550 999.9900 -.0397 999.9900 .0252 .0903 .1440 .1210 .0620 Means: -.5781 -.1691 -.0455 .2851 -.0309 -.1794 .0131 .3637 .2171 -.0378 2.00 refined_5