1 MET 1 999.9900 -1.7864 999.9900 .9587 .5203 -.1025 .4298 .5997 .5225 .1444 2 GLY 2 -.2842 999.9900 999.9900 999.9900 .3466 .0312 .5715 .6483 .6142 .3206 3 HIS 3 -2.5191 .4588 999.9900 999.9900 .6686 -.4639 .3926 .2801 .3270 -.1438 4 HIS 4 -.9209 -.8163 999.9900 999.9900 -.3908 -.7093 -.5959 -.2301 -.3825 -.5908 5 HIS 5 -.4783 -.5551 999.9900 999.9900 .2322 -.2670 .4328 .4688 .4538 .0201 6 HIS 6 -3.0884 -.8163 999.9900 999.9900 -.6493 -1.5180 -.0025 .4586 .2665 -.8196 7 HIS 7 -3.0884 .2436 999.9900 999.9900 -.6493 -1.1647 -.2826 .4979 .1727 -.6558 8 HIS 8 -2.5191 -2.0147 999.9900 999.9900 .5967 -1.3124 -.5995 -.5306 -.5594 -1.0135 9 LEU 9 -1.6816 .5315 999.9900 999.9900 .7348 -.1385 -.1089 .4538 .2193 -.0141 10 GLU 10 -1.0962 1.1195 999.9900 -1.0323 1.0761 .0168 -.0790 .4608 .2359 .0748 11 MET 11 -1.9811 -.2135 999.9900 .9587 -.3043 -.3850 .3302 .0767 .1824 -.1889 12 ALA 12 -2.6726 999.9900 999.9900 999.9900 -1.6579 -2.1652 .3752 .2142 .2813 -.9352 13 SER 13 -2.9368 999.9900 .3727 999.9900 -.0193 -.8611 .2879 .2212 .2490 -.4149 14 GLU 14 -1.7373 -.3559 999.9900 -1.0323 .0339 -.7729 -.3975 .3304 .0271 -.5264 15 GLU 15 -.9729 -.3402 999.9900 -1.0323 .4218 -.4809 .0312 .4665 .2851 -.2376 16 GLY 16 1.1448 999.9900 999.9900 999.9900 -.1350 .5049 -.0479 .6848 .3592 .4117 17 GLN 17 -.2658 -2.6982 999.9900 1.3059 .7055 -.2381 -3.9516 -.7819 -2.1026 -.9477 18 VAL 18 .4158 999.9900 -1.0788 999.9900 -.0858 -.2496 -2.1262 .2255 -.7544 -.5299 19 ILE 19 -.3198 .6227 999.9900 999.9900 .6382 .3137 -.8623 .5797 -.0211 .1317 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .3801 -.5349 -.0987 .5936 .3052 -.1437 21 CYS 21 .2247 999.9900 .8629 999.9900 .2612 .4496 -1.2012 .6215 -.1380 .1538 22 HIS 22 -.6280 .0958 999.9900 999.9900 .4328 -.0331 .4638 .6663 .5820 .2062 23 THR 23 .0643 999.9900 -.8810 999.9900 .4476 -.1231 .4220 .5790 .5136 .1264 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 -.0858 -.4813 .4435 .5061 .4800 -.0989 25 GLU 25 .7157 -.6497 999.9900 -1.0323 .4526 -.1284 .0702 .3344 .2243 -.0182 26 THR 26 .9379 999.9900 .6346 999.9900 .5164 .6963 .5743 .5195 .5423 .6365 27 TRP 27 .3500 .5502 999.9900 999.9900 .4467 .4490 .4810 .3613 .4112 .4378 28 ASN 28 1.3908 .2165 999.9900 999.9900 .3587 .6553 .5749 .6287 .6063 .6339 29 GLU 29 1.0761 .7809 999.9900 -1.0323 .5112 .3339 .6265 .5961 .6088 .4264 30 GLN 30 1.2265 .5350 999.9900 1.3059 .1188 .7965 -.0790 .6470 .3445 .6257 31 LEU 31 1.1349 .8847 999.9900 999.9900 -.0758 .6479 -.7125 .5779 .0403 .3618 32 GLN 32 .8469 .1562 999.9900 1.3059 .0346 .5859 .6256 .6302 .6283 .5999 33 LYS 33 1.0838 .8340 999.9900 .6906 .7669 .8132 .6147 .6582 .6401 .7627 34 ALA 34 .9879 999.9900 999.9900 999.9900 .6227 .8053 .5669 .6661 .6247 .7109 35 ASN 35 .2867 .3778 999.9900 999.9900 .5588 .4078 .2495 -.0164 .0944 .2913 36 GLU 36 .8604 .7809 999.9900 -1.0323 -1.2865 -.1694 .3149 .3851 .3558 .0037 37 SER 37 .2458 999.9900 .3727 999.9900 -.1819 .1455 .1726 .4916 .3587 .2202 38 LYS 38 -1.0228 1.1488 999.9900 -.4035 .4783 -.0405 -.2194 .3880 .1349 -.0049 39 THR 39 -.6474 999.9900 -.8810 999.9900 .9813 -.1824 -2.2474 .5502 -.6154 -.4489 40 LEU 40 -.1479 -1.4036 999.9900 999.9900 -.3982 -.6499 -.2975 .0778 -.0786 -.4339 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .6959 -.0237 .2563 .4960 .3961 .1362 42 VAL 42 .3894 999.9900 .6672 999.9900 -.0858 .3236 .0082 .6274 .3694 .3213 43 VAL 43 .5332 999.9900 .3968 999.9900 -.2503 .2265 .0847 .6838 .4342 .2896 44 ASP 44 -.1788 -.9083 999.9900 999.9900 .1337 -.3178 .6068 .5457 .5712 .0398 45 PHE 45 -.2560 .1357 999.9900 999.9900 -2.2412 -.7871 -1.3496 .3751 -.3435 -.6672 46 THR 46 -1.0935 999.9900 -.8810 999.9900 -.6102 -.8616 -.8348 .0582 -.3139 -.6723 47 ALA 47 -.7791 999.9900 999.9900 999.9900 .2428 -.2682 -.9451 .5250 -.0875 -.2391 48 SER 48 .6980 999.9900 .3727 999.9900 .5215 .5307 .4862 .5029 .4960 .5163 49 TRP 49 -.9742 -.3018 999.9900 999.9900 .0811 -.3983 .4184 .2185 .3018 -.1116 50 CYS 50 .1910 -.1645 999.9900 .2382 -.3261 -.0154 .3152 -.2447 -.0114 .0015 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .3016 -.3702 .1198 -.4227 -.1816 -.2608 52 PRO 52 .6171 999.9900 999.9900 999.9900 .8563 .7367 .3595 .4566 .4161 .5724 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .4013 -.0759 .0406 .3070 .1960 .0073 54 ARG 54 .6655 -1.7413 999.9900 .1593 .4407 -.0633 .4517 .4460 .4484 .0830 55 PHE 55 .6090 .7639 999.9900 999.9900 -.0962 .4255 .5781 .4948 .5295 .4699 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .3195 -.6716 .1129 .5914 .3920 -.2621 57 ALA 57 .6648 999.9900 999.9900 999.9900 .6227 .6437 -.7333 -.3409 -.5044 .0533 58 PRO 58 .6171 999.9900 999.9900 999.9900 .6931 .6551 .5211 .5822 .5568 .6034 59 PHE 59 .8041 .7639 999.9900 999.9900 .2815 .6165 .5523 .6054 .5833 .6014 60 PHE 60 .7405 .8308 999.9900 999.9900 .3416 .6376 .6152 .5145 .5565 .6085 61 ALA 61 .8001 999.9900 999.9900 999.9900 .2908 .5454 .6855 .6860 .6858 .6156 62 ASP 62 .6354 -.7325 999.9900 999.9900 .1337 .0122 .0209 .3451 .2100 .0805 63 LEU 63 .8182 .8730 999.9900 999.9900 .2381 .6431 .3637 .3696 .3671 .5325 64 ALA 64 .8001 999.9900 999.9900 999.9900 -.0775 .3613 .4083 .6152 .5290 .4365 65 LYS 65 .0670 .8596 999.9900 .3546 -.1497 .2973 .3059 .6494 .5063 .3488 66 LYS 66 .6780 .8596 999.9900 .8043 .1791 .6651 .6057 .4890 .5377 .6314 67 LEU 67 -2.0123 .9108 999.9900 999.9900 -.2242 -.4419 .2524 .5519 .4271 -.1043 68 PRO 68 -.4052 999.9900 999.9900 999.9900 -.6674 -.5363 .5126 .5749 .5489 .0037 69 ASN 69 .2400 -.8859 999.9900 999.9900 .4840 -.0540 .1313 .6756 .4488 .1290 70 VAL 70 -.1817 999.9900 .7395 999.9900 .6503 .4027 .1512 .5915 .4081 .3902 71 LEU 71 -.5127 -1.1113 999.9900 999.9900 -.4635 -.6959 -1.0921 .6425 -.0803 -.5074 72 PHE 72 .0900 .5589 999.9900 999.9900 .4513 .3667 -1.6028 .4411 -.4106 -.0123 73 LEU 73 -.1655 -1.1113 999.9900 999.9900 .7139 -.1877 -.1213 .4540 .2143 -.0461 74 LYS 74 -.6050 -2.9005 999.9900 .4778 .7872 -.3525 -2.0137 .0300 -.8216 -.5352 75 VAL 75 .4077 999.9900 .1416 999.9900 .1768 .2420 -1.9287 .5036 -.5099 -.1398 76 ASP 76 -.3819 -1.1062 999.9900 999.9900 -1.8780 -1.1220 -2.0193 .3393 -.6435 -1.0092 77 THR 77 .1314 999.9900 -.8810 999.9900 -1.1761 -.6419 .3261 .3383 .3332 -.2523 78 ASP 78 .2706 -.3515 999.9900 999.9900 .7118 .2103 -.5460 -.1386 -.3084 -.0107 79 GLU 79 .1885 .6194 999.9900 -1.0323 .5390 .0787 -.5857 .3784 -.0233 .0179 80 LEU 80 -3.7702 .3099 999.9900 999.9900 -3.2047 -2.2217 -.7660 -.1155 -.3865 -1.5093 81 LYS 81 .8536 .5334 999.9900 -.4035 -.3378 .0484 .3060 .3038 .3047 .1217 82 SER 82 .9076 999.9900 .3727 999.9900 .8922 .7242 .5080 .5765 .5480 .6514 83 VAL 83 .7260 999.9900 .9224 999.9900 .3827 .6770 .6257 .5712 .5939 .6456 84 ALA 84 .8001 999.9900 999.9900 999.9900 .2671 .5336 .5977 .6744 .6424 .5848 85 SER 85 .8760 999.9900 -.7153 999.9900 .5215 .2274 .2224 .6185 .4535 .3046 86 ASP 86 1.3227 -.5059 999.9900 999.9900 .7866 .5345 .3696 .6645 .5416 .5275 87 TRP 87 -.9742 -.1894 999.9900 999.9900 .8342 -.1098 .6157 .6084 .6114 .1790 88 ALA 88 -3.0686 999.9900 999.9900 999.9900 .4999 -1.2843 .1713 .2041 .1904 -.5483 89 ILE 89 -.8315 -.0177 999.9900 999.9900 -.1449 -.3314 .2915 .5723 .4553 -.0261 90 GLN 90 -.5313 -2.2325 999.9900 1.3059 .1963 -.3154 .1518 .4905 .3494 -.1032 91 ALA 91 -1.0373 999.9900 999.9900 999.9900 .4999 -.2687 .0691 .5428 .3454 .0186 92 MET 92 -.2651 .6585 999.9900 2.6340 -1.9874 .2600 .5268 .2940 .3910 .3101 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .1827 -.4555 -1.3227 .6584 -.1670 -.3938 94 THR 94 .3363 999.9900 -.2947 999.9900 -.2561 -.0715 -.9264 .2172 -.2593 -.1848 95 PHE 95 -.2457 .1608 999.9900 999.9900 .2172 .0441 -2.7838 .4827 -.8783 -.4338 96 MET 96 -.3206 .5321 999.9900 .9587 .0476 .3045 -1.5374 .4956 -.3515 .0293 97 PHE 97 -.2457 .5510 999.9900 999.9900 .7573 .3542 -3.2704 .4463 -1.1024 -.3523 98 LEU 98 -.8032 .5280 999.9900 999.9900 -.2790 -.1847 -1.8309 .1560 -.6718 -.4458 99 LYS 99 -.6960 .7568 999.9900 1.3578 .8827 .7318 -.3654 .2655 .0026 .5085 100 GLU 100 -1.6894 1.0525 999.9900 -1.0323 .0339 -.4088 .5626 .4395 .4908 -.1055 101 GLY 101 .8709 999.9900 999.9900 999.9900 .2296 .5503 .5730 .6027 .5895 .5691 102 LYS 102 -.3350 -1.9682 999.9900 .5368 .7669 -.0925 .4409 .4289 .4339 .0582 103 ILE 103 -.8951 .8778 999.9900 999.9900 -.7199 -.2457 .3375 .6905 .5434 .0582 104 LEU 104 -2.1729 .5236 999.9900 999.9900 -1.5756 -1.0750 -.3016 .4830 .1561 -.6087 105 ASP 105 -.7005 -2.4630 999.9900 999.9900 -.3974 -1.1870 -.8982 .4938 -.0862 -.7931 106 LYS 106 -.3223 .8596 999.9900 .3240 .2547 .2880 -.0163 .5334 .3044 .2796 107 VAL 107 .4077 999.9900 -.0276 999.9900 .7810 .3870 .1457 .5864 .4028 .3786 108 VAL 108 .2313 999.9900 .5873 999.9900 .7394 .5194 .3529 .6385 .5195 .5099 109 GLY 109 -.8286 999.9900 999.9900 999.9900 .5069 -.1608 .1191 .5080 .3352 .0764 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 .2908 -.6153 -.7906 .3505 -.1250 -.4177 111 LYS 111 -.9887 1.1488 999.9900 -.4035 -1.6664 -.4627 -1.3625 .2294 -.4339 -.4923 112 LYS 112 1.0838 .7597 999.9900 .1731 .1791 .4738 .2378 .5424 .4155 .4499 113 ASP 113 .6354 -.7325 999.9900 999.9900 .5121 .1383 .6731 .6016 .6314 .3379 114 GLU 114 .8733 .8332 999.9900 -1.0323 .2101 .2211 .6059 .4830 .5342 .3289 115 LEU 115 .9913 .3099 999.9900 999.9900 .5787 .6266 .3332 .4807 .4192 .5387 116 GLN 116 1.0064 1.1250 999.9900 1.3059 .2680 .9263 .6318 .6256 .6282 .8271 117 SER 117 1.1864 999.9900 -.7153 999.9900 .1597 .2103 .5757 .6387 .6125 .3690 118 THR 118 .7717 999.9900 -.8810 999.9900 -1.0006 -.3700 .4259 .4803 .4577 -.0407 119 ILE 119 1.0067 .6227 999.9900 999.9900 .3195 .6496 .5812 .5882 .5853 .6237 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.2694 .2653 .6364 .6512 .6451 .4546 121 LYS 121 .9451 .8340 999.9900 .1140 .5062 .5027 .1770 .2241 .2045 .4164 122 HIS 122 .1079 .5385 999.9900 999.9900 .5967 .4144 .5475 .5553 .5520 .4692 123 LEU 123 -2.3066 .8847 999.9900 999.9900 .5293 -.2975 -2.0790 .4591 -.5984 -.5025 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .1192 .3808 .2687 .2500 Means: -.1927 -.0410 -.1230 .2345 .1062 -.0148 -.1254 .4241 .1945 .0495 2.00 refined_17