1 MET 1 999.9900 -1.7864 999.9900 .9587 .7725 -.0184 .4626 .5148 .4911 .1844 2 GLY 2 -1.4779 999.9900 999.9900 999.9900 -.3452 -.9115 .3011 .6458 .4926 -.2190 3 HIS 3 -3.0884 -.8163 999.9900 999.9900 -1.0138 -1.6395 -.0534 -.1027 -.0822 -1.0149 4 HIS 4 -.9209 .0958 999.9900 999.9900 .5185 -.1022 .5158 .6898 .6173 .1798 5 HIS 5 -.2950 .3722 999.9900 999.9900 -.3908 -.1045 .0787 .5217 .3371 .0574 6 HIS 6 -2.1861 .6586 999.9900 999.9900 -.6493 -.7256 -.2775 .3759 .1036 -.4157 7 HIS 7 -1.4902 -1.0384 999.9900 999.9900 -1.6368 -1.3885 -.1220 .2426 .0907 -.8089 8 HIS 8 -3.0884 .2436 999.9900 999.9900 -.6493 -1.1647 -.3673 .6017 .1979 -.6519 9 LEU 9 -.6830 -1.4996 999.9900 999.9900 -2.5031 -1.5619 .4090 .2122 .2942 -.8129 10 GLU 10 -3.2255 -.3559 999.9900 -1.0323 -1.5390 -1.5382 -.1070 -.9428 -.5946 -1.2004 11 MET 11 -1.0204 .8879 999.9900 .9587 .7725 .3997 -.4450 .4829 .0962 .2728 12 ALA 12 -1.4499 999.9900 999.9900 999.9900 .4999 -.4750 -.5661 .6293 .1312 -.2217 13 SER 13 -1.6374 999.9900 .3727 999.9900 -.6377 -.6341 -.3739 .3064 .0230 -.3940 14 GLU 14 -1.4314 .8332 999.9900 -1.0323 .3899 -.3101 -1.0711 .4991 -.1552 -.3021 15 GLU 15 -1.2742 -2.8418 999.9900 -1.0323 1.0761 -1.0181 -.0116 .4199 .2401 -.6107 16 GLY 16 1.0314 999.9900 999.9900 999.9900 .7185 .8750 .1071 .7034 .4384 .6401 17 GLN 17 -.4190 -2.6982 999.9900 1.3059 .1963 -.4038 -1.0829 -.3400 -.6496 -.5063 18 VAL 18 .0815 999.9900 .4980 999.9900 .3189 .2995 .5678 -.2590 .0855 .2414 19 ILE 19 -.4647 -2.2551 999.9900 999.9900 .3195 -.8001 -.1565 -.1129 -.1311 -.5339 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .6550 -.3974 -.2003 .6707 .3078 -.0811 21 CYS 21 -.2217 999.9900 .1296 999.9900 .4013 .1031 -1.2371 .6328 -.1463 -.0590 22 HIS 22 -.4447 1.1349 999.9900 999.9900 .5967 .4289 .1004 .4454 .3016 .3665 23 THR 23 .1631 999.9900 -.8810 999.9900 .9813 .0878 -.0793 .4682 .2400 .1304 24 VAL 24 -.2793 999.9900 -.0276 999.9900 .7394 .1442 .5716 .6584 .6222 .3325 25 GLU 25 .8733 -.6497 999.9900 -1.0323 .6424 -.0416 .0210 .5921 .3541 .0745 26 THR 26 1.2375 999.9900 1.0667 999.9900 .1586 .8209 .6511 .5994 .6209 .7426 27 TRP 27 .9545 -.3628 999.9900 999.9900 .7198 .4372 .3305 .1699 .2368 .3624 28 ASN 28 1.1272 -.3237 999.9900 999.9900 .3127 .3721 .6694 .3418 .4783 .4255 29 GLU 29 .7157 -.3559 999.9900 .3501 .0814 .1978 .5239 .2644 .3725 .2633 30 GLN 30 .9013 .4956 999.9900 1.3059 .5636 .8166 -.8939 .4579 -.1054 .4717 31 LEU 31 1.1349 .8847 999.9900 999.9900 .3942 .8046 -1.0678 .6616 -.0590 .4015 32 GLN 32 1.2265 .1268 999.9900 1.3059 .5636 .8057 .5512 .5969 .5779 .7285 33 LYS 33 1.2214 .8340 999.9900 .5131 .6340 .7432 .5654 .6692 .6260 .7072 34 ALA 34 .8001 999.9900 999.9900 999.9900 .8152 .8077 .5024 .6741 .6025 .6980 35 ASN 35 -.1896 .3778 999.9900 999.9900 .4840 .2241 .2032 .3164 .2692 .2384 36 GLU 36 1.0761 .6194 999.9900 -1.0323 .5390 .3005 .4725 .5550 .5206 .3716 37 SER 37 .1178 999.9900 -.0289 999.9900 .5215 .2035 .2127 .6417 .4630 .2930 38 LYS 38 -.9887 1.1488 999.9900 .2495 .3573 .2033 .1199 .4440 .3090 .2258 39 THR 39 -.6474 999.9900 -.8810 999.9900 .4476 -.3603 -2.2005 .5250 -.6106 -.5513 40 LEU 40 -.1836 -1.4036 999.9900 999.9900 -.8739 -.8204 -.7196 -.0575 -.3334 -.6476 41 VAL 41 .3116 999.9900 -.5532 999.9900 .2144 -.0091 .1383 .5268 .3649 .1276 42 VAL 42 .3894 999.9900 .5873 999.9900 -.8010 .0586 -.1626 .5369 .2455 .1100 43 VAL 43 .3372 999.9900 .6672 999.9900 .1378 .3807 -.0903 .6791 .3585 .3462 44 ASP 44 -.1788 -.9083 999.9900 999.9900 -.4783 -.5218 .4062 .6311 .5374 -.1056 45 PHE 45 -.2560 .1608 999.9900 999.9900 -2.2412 -.7788 -.8421 .4238 -.1037 -.5509 46 THR 46 -1.0935 999.9900 -.8810 999.9900 -.6102 -.8616 -.1212 -.2368 -.1887 -.5886 47 ALA 47 -.7246 999.9900 999.9900 999.9900 .9520 .1137 .1420 .4925 .3464 .2155 48 SER 48 .8760 999.9900 .3727 999.9900 -.0193 .4098 .4082 .4632 .4403 .4202 49 TRP 49 -1.3140 -.8273 999.9900 999.9900 1.0323 -.3696 .3636 .4612 .4206 -.0568 50 CYS 50 .0411 -1.0630 999.9900 .2382 -.6280 -.3529 .6578 .5994 .6237 -.0258 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .7883 -.1268 .3566 .0905 .2088 .0484 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4949 .5560 .4145 .5006 .4647 .5068 53 CYS 53 1.4696 -2.0054 999.9900 .2382 .6355 .0845 .3729 .5633 .4840 .2123 54 ARG 54 .1485 -2.8571 999.9900 .9503 .6379 -.0340 .3417 .4076 .3801 .0827 55 PHE 55 .7405 .7639 999.9900 999.9900 .1482 .5509 .4496 .6465 .5645 .5497 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 -.1449 -.8264 .1506 .5685 .3944 -.3520 57 ALA 57 .6648 999.9900 999.9900 999.9900 .7458 .7053 -.5792 -.3113 -.4229 .1300 58 PRO 58 .6171 999.9900 999.9900 999.9900 .6931 .6551 .3745 .5774 .4929 .5655 59 PHE 59 .8041 .8308 999.9900 999.9900 .5949 .7433 .3201 .6367 .5048 .6373 60 PHE 60 .6090 .5902 999.9900 999.9900 -.0075 .3972 .6401 .4352 .5206 .4534 61 ALA 61 .5364 999.9900 999.9900 999.9900 .3365 .4365 .6829 .6084 .6394 .5411 62 ASP 62 1.3227 -.4551 999.9900 999.9900 -.1878 .2266 .0063 .2531 .1503 .1879 63 LEU 63 .8182 .8847 999.9900 999.9900 .1315 .6115 .3733 .3470 .3579 .5109 64 ALA 64 .8001 999.9900 999.9900 999.9900 .4999 .6500 .6111 .6486 .6330 .6399 65 LYS 65 .6780 .7597 999.9900 .2495 -.3378 .3198 .5642 .4134 .4762 .3681 66 LYS 66 -.4232 -1.5020 999.9900 -.4035 .5850 -.4295 .4097 -.4094 -.0681 -.3067 67 LEU 67 -1.7747 .9108 999.9900 999.9900 -.1229 -.3290 .2232 .5194 .3960 -.0489 68 PRO 68 -.8358 999.9900 999.9900 999.9900 .6931 -.0714 .6059 .6116 .6093 .2687 69 ASN 69 .2191 .2165 999.9900 999.9900 .4442 .2933 .0821 .5352 .3464 .2994 70 VAL 70 .3372 999.9900 .5873 999.9900 .7394 .5547 -.7158 .5595 .0281 .3015 71 LEU 71 -.2787 .5315 999.9900 999.9900 .4504 .2344 -.4237 .5997 .1733 .1759 72 PHE 72 .0966 .5589 999.9900 999.9900 -.0962 .1864 -.4227 .5605 .1508 .1394 73 LEU 73 -.5178 .6031 999.9900 999.9900 -.0308 .0182 .4961 .5055 .5016 .2112 74 LYS 74 -.3286 .1761 999.9900 .1731 -.4892 -.0591 -1.3110 .2817 -.3819 -.1893 75 VAL 75 .4077 999.9900 .8662 999.9900 .7394 .6711 -1.5750 .4406 -.3992 .1758 76 ASP 76 -.3017 -1.1062 999.9900 999.9900 -.7687 -.7256 -1.3882 .3856 -.3535 -.6358 77 THR 77 .1314 999.9900 -.8810 999.9900 -.0562 -.2686 .4605 .3176 .3771 -.0055 78 ASP 78 .3915 -1.4542 999.9900 999.9900 .8104 -.0841 -.2127 .0901 -.0361 -.0750 79 GLU 79 -1.4314 -.7009 999.9900 -1.0323 -.1261 -.8227 -.3689 .1237 -.0815 -.5893 80 LEU 80 -3.0384 .8730 999.9900 999.9900 -.6084 -.9246 -.5395 .3353 -.0292 -.5956 81 LYS 81 .9480 .1550 999.9900 -.4035 .8827 .2357 .5597 .5615 .5607 .3286 82 SER 82 .8651 999.9900 -.0289 999.9900 .5740 .4701 .5553 .5813 .5704 .5094 83 VAL 83 .9834 999.9900 .7395 999.9900 .6025 .7751 .6718 .6221 .6428 .7238 84 ALA 84 .8001 999.9900 999.9900 999.9900 .6708 .7354 .5502 .6721 .6213 .6733 85 SER 85 .8651 999.9900 .8786 999.9900 .3749 .7062 .5465 .6411 .6017 .6612 86 ASP 86 .2706 -1.6521 999.9900 999.9900 -.4783 -.6199 .6317 .6367 .6346 -.1183 87 TRP 87 -.3273 .0487 999.9900 999.9900 1.0323 .2512 .6408 .5887 .6104 .3966 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 .2671 -1.5988 -.1410 .1493 .0283 -.7973 89 ILE 89 -.7728 -.0414 999.9900 999.9900 -.1449 -.3197 -.2759 .5285 .1934 -.1413 90 GLN 90 -1.4152 .6816 999.9900 1.3059 .1963 .1921 .4037 .5741 .5031 .2911 91 ALA 91 -.7587 999.9900 999.9900 999.9900 -1.4870 -1.1228 -.6727 .5438 .0369 -.5937 92 MET 92 -.2651 .0266 999.9900 .9587 -1.9874 -.3168 .1173 .2199 .1772 -.1550 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 -.5244 -1.6120 -.2496 .6082 .2508 -.7163 94 THR 94 .4909 999.9900 .6346 999.9900 .7246 .6167 .2639 .6110 .4664 .5450 95 PHE 95 -.2457 .1608 999.9900 999.9900 .7573 .2241 -1.6890 .4001 -.4704 -.1233 96 MET 96 -.3206 .5321 999.9900 .9587 .6113 .4454 -.7531 .5717 .0197 .2667 97 PHE 97 -.2457 .5510 999.9900 999.9900 .2172 .1742 -1.3305 .2666 -.3988 -.1083 98 LEU 98 -.8032 -2.7185 999.9900 999.9900 -.0758 -1.1992 -1.1983 .1780 -.3955 -.9236 99 LYS 99 -.6960 .8340 999.9900 .4778 .6576 .3502 .0857 .4524 .2996 .3271 100 GLU 100 -1.4945 1.1195 999.9900 1.1588 .0814 .2163 .5689 .4830 .5188 .3195 101 GLY 101 1.0023 999.9900 999.9900 999.9900 .3466 .6744 .5766 .6684 .6276 .6485 102 LYS 102 -.3543 -2.1617 999.9900 1.5164 -1.0384 -.1043 .3095 .5155 .4297 .0434 103 ILE 103 -.8418 .6227 999.9900 999.9900 .2717 .0176 .5672 .6729 .6289 .2586 104 LEU 104 -2.1729 .5236 999.9900 999.9900 -.2242 -.6245 .2637 .5861 .4518 -.2048 105 ASP 105 -.7005 -2.0928 999.9900 999.9900 .5121 -.7604 -.1928 .5297 .2286 -.3889 106 LYS 106 -.2799 -1.8181 999.9900 .2495 .2547 -.2689 -.5160 .3354 -.0193 -.2178 107 VAL 107 .4077 999.9900 .5873 999.9900 -.6089 .1287 -.7472 .3232 -.1228 -.0076 108 VAL 108 -.1306 999.9900 -.5532 999.9900 .8960 .0708 .0243 .4339 .2632 .1341 109 GLY 109 -.4135 999.9900 999.9900 999.9900 .3466 -.0335 .3029 .6154 .4765 .2129 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 .8152 -.3531 -.5813 .5232 .0630 -.1911 111 LYS 111 -.9887 .9683 999.9900 .3240 -1.2036 -.1152 -.6554 -.1460 -.3583 -.1968 112 LYS 112 -.0565 -2.9005 999.9900 -.0770 -.3378 -.6898 .2972 .3661 .3374 -.3979 113 ASP 113 .6354 -.5059 999.9900 999.9900 -1.3622 -.4109 .5090 .6005 .5624 -.0246 114 GLU 114 .8733 -2.8418 999.9900 -1.0323 .3223 -.6696 .4147 .1660 .2696 -.3496 115 LEU 115 .8182 .3099 999.9900 999.9900 .9565 .6949 .0876 .4279 .2861 .5200 116 GLN 116 1.0064 .2375 999.9900 1.3059 .6605 .8026 .5150 .5637 .5434 .7148 117 SER 117 .8760 999.9900 -.0289 999.9900 -.4586 .1295 .4884 .5579 .5289 .2870 118 THR 118 .7717 999.9900 .2916 999.9900 .4826 .5153 .3363 .5971 .4884 .4959 119 ILE 119 1.0067 .6227 999.9900 999.9900 .7362 .7885 .6180 .6285 .6241 .7224 120 ALA 120 .5799 999.9900 999.9900 999.9900 -.1129 .2335 .6014 .6671 .6397 .4339 121 LYS 121 .9451 .7114 999.9900 1.0942 .5850 .8860 .2035 .1983 .2005 .6903 122 HIS 122 .1245 .8055 999.9900 999.9900 -.3908 .1798 .4203 .5471 .4943 .3013 123 LEU 123 -1.6261 -2.7185 999.9900 999.9900 .2381 -1.3688 -.4214 .1806 -.0702 -.8695 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .4351 -.2631 .0361 .0860 Means: -.2107 -.3110 .1473 .3250 .1247 -.0411 .0069 .4203 .2476 .0581 2.00 refined_5