1 MET 1 999.9900 -1.7864 999.9900 .9587 .5203 -.1025 .3927 .5587 .4833 .1288 2 GLY 2 -2.6716 999.9900 999.9900 999.9900 -.9224 -1.7970 .0585 .6491 .3866 -.7216 3 HIS 3 -3.0884 .8055 999.9900 999.9900 -.3908 -.8912 -.2292 .2216 .0338 -.5362 4 HIS 4 -1.4902 1.0771 999.9900 999.9900 -.3908 -.2679 .2967 .1995 .2400 -.0615 5 HIS 5 -3.0884 .3416 999.9900 999.9900 -1.0138 -1.2535 .1330 .6323 .4243 -.5991 6 HIS 6 -.2950 .8624 999.9900 999.9900 .4328 .3334 .3218 .2727 .2931 .3189 7 HIS 7 .2028 -.9211 999.9900 999.9900 .5185 -.0666 .4592 .4573 .4581 .1433 8 HIS 8 -3.0884 .2436 999.9900 999.9900 -.6493 -1.1647 .4362 .1661 .2787 -.5783 9 LEU 9 -3.7702 -2.1315 999.9900 999.9900 -2.0927 -2.6648 -.8630 -1.6093 -1.2984 -2.0933 10 GLU 10 -3.2255 -.6497 999.9900 -1.0323 -.1867 -1.2736 .0845 .6882 .4367 -.7203 11 MET 11 -2.2339 .5072 999.9900 .9587 -.8385 -.4016 .5810 .3745 .4605 -.1085 12 ALA 12 -3.4646 999.9900 999.9900 999.9900 -.9190 -2.1918 -.4603 .0204 -.1799 -1.2059 13 SER 13 -3.2405 999.9900 -.0289 999.9900 .6931 -.8588 .1866 .2144 .2028 -.4351 14 GLU 14 -1.2298 .8332 999.9900 -1.0323 -1.0906 -.6299 .1311 .4471 .3154 -.3235 15 GLU 15 -2.3953 -.9977 999.9900 -1.0323 -1.2865 -1.4280 .3843 .6449 .5363 -.7804 16 GLY 16 1.0529 999.9900 999.9900 999.9900 -.2990 .3769 .2286 .5108 .3854 .3733 17 GLN 17 -.4544 -.2368 999.9900 1.3059 -1.2230 -.1521 -3.4793 -.9509 -2.0044 -.8398 18 VAL 18 .4158 999.9900 -1.0788 999.9900 .4426 -.0735 -.4206 -.6894 -.5774 -.2661 19 ILE 19 -.2299 .6227 999.9900 999.9900 .7362 .3763 .2384 -.3048 -.0785 .2125 20 ALA 20 -1.5214 999.9900 999.9900 999.9900 .6550 -.4332 -.4357 .6529 .1993 -.1623 21 CYS 21 .0411 999.9900 1.2918 999.9900 .4013 .5781 -.8549 .6004 -.0060 .2959 22 HIS 22 -.4447 -1.1713 999.9900 999.9900 .9611 -.2183 .4681 .5828 .5350 .0792 23 THR 23 .1314 999.9900 -.2947 999.9900 .4476 .0948 .4105 .6187 .5320 .2627 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 -.3121 -.5567 .2700 .3676 .3270 -.2065 25 GLU 25 .7157 -.1887 999.9900 -1.0323 1.0761 .1427 -.0060 .5462 .3161 .1852 26 THR 26 1.2375 999.9900 .2916 999.9900 .2056 .5782 .6273 .4679 .5343 .5660 27 TRP 27 .9545 .3450 999.9900 999.9900 .7198 .6731 .6069 .3626 .4644 .5977 28 ASN 28 1.1117 -1.2512 999.9900 999.9900 .4840 .1149 .5504 .6375 .6012 .3065 29 GLU 29 .8733 .8225 999.9900 -1.0323 -.3984 .0663 .6690 .5545 .6022 .2481 30 GLN 30 1.0064 -2.6982 999.9900 1.3059 .2680 -.0295 .1582 .5147 .3662 .0925 31 LEU 31 1.1349 .8847 999.9900 999.9900 -.2790 .5802 -1.0168 .6299 -.0562 .2707 32 GLN 32 1.0064 .6816 999.9900 1.3059 -.4029 .6477 .5603 .5075 .5295 .6098 33 LYS 33 .9451 .8340 999.9900 .5761 .7460 .7355 .5076 .6474 .5892 .6903 34 ALA 34 .9879 999.9900 999.9900 999.9900 -.0775 .4552 .5612 .6962 .6399 .5419 35 ASN 35 .2867 .2165 999.9900 999.9900 -.1777 .1085 -.0330 .2029 .1046 .0991 36 GLU 36 .8733 .8332 999.9900 -1.0323 .0814 .1889 .3563 .6192 .5097 .2885 37 SER 37 -.0963 999.9900 -.0289 999.9900 .5215 .1321 .2123 .5957 .4360 .2409 38 LYS 38 -1.2734 .6318 999.9900 -.0770 .1791 -.1233 -.4747 .5211 .1062 -.0814 39 THR 39 -.3748 999.9900 -.2947 999.9900 .4476 -.0740 -2.3741 .5209 -.6853 -.4150 40 LEU 40 -.2022 -1.7966 999.9900 999.9900 -.8739 -.9576 -.6299 -.0184 -.2732 -.7042 41 VAL 41 .3116 999.9900 -1.0788 999.9900 -.0858 -.2843 .0308 .4775 .2914 -.0689 42 VAL 42 .4077 999.9900 .1416 999.9900 -.9137 -.1215 -.2311 .5357 .2162 -.0120 43 VAL 43 .5332 999.9900 .4980 999.9900 -.0858 .3151 .1262 .5835 .3930 .3310 44 ASP 44 -.0277 -1.4542 999.9900 999.9900 -1.8780 -1.1199 .3619 .3818 .3735 -.5232 45 PHE 45 -.4296 .8396 999.9900 999.9900 -.1944 .0719 -.5443 .3799 -.0052 .0102 46 THR 46 -1.1398 999.9900 .2916 999.9900 .1092 -.2463 -.2899 .4050 .1155 -.1248 47 ALA 47 -.9001 999.9900 999.9900 999.9900 -.0105 -.4553 -.5203 .5488 .1034 -.2205 48 SER 48 .6370 999.9900 -.7153 999.9900 .3749 .0989 .2909 .4280 .3709 .2031 49 TRP 49 -1.1250 -1.6686 999.9900 999.9900 .7198 -.6913 .4837 .1363 .2810 -.2908 50 CYS 50 .0411 -2.0054 999.9900 .2382 -.3261 -.5131 .5576 -.1261 .1588 -.2701 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .3016 -.3702 .3175 -.1847 .0385 -.1519 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4949 .5560 .2041 .5408 .4005 .4642 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .5249 -.0450 .0327 .4415 .2711 .0490 54 ARG 54 .6655 .8164 999.9900 .1593 .4407 .4482 .5576 .6251 .5970 .4891 55 PHE 55 .7405 -.6014 999.9900 999.9900 -.0962 .0143 .3832 .6294 .5268 .2111 56 ILE 56 -1.3445 -1.0280 999.9900 999.9900 .3195 -.6843 .0983 .5418 .3570 -.2826 57 ALA 57 .6648 999.9900 999.9900 999.9900 .3801 .5224 -.6535 -.0775 -.3175 .0785 58 PRO 58 .6171 999.9900 999.9900 999.9900 .4496 .5334 .5945 .4319 .4996 .5233 59 PHE 59 .6259 -.3078 999.9900 999.9900 .6382 .3188 .5379 .4821 .5054 .3953 60 PHE 60 1.1962 .8308 999.9900 999.9900 .6382 .8884 .5205 .5937 .5632 .7559 61 ALA 61 .8001 999.9900 999.9900 999.9900 .6708 .7354 .6305 .6942 .6677 .6989 62 ASP 62 .9921 -1.4992 999.9900 999.9900 -.2530 -.2534 .4606 .5795 .5300 .0560 63 LEU 63 .4996 .8847 999.9900 999.9900 .2381 .5408 .6357 .4552 .5304 .5427 64 ALA 64 .5799 999.9900 999.9900 999.9900 .6550 .6175 .6653 .6282 .6437 .6321 65 LYS 65 -.0957 .8596 999.9900 .2495 -.2082 .2110 .4717 .5986 .5457 .3036 66 LYS 66 .0670 -2.1617 999.9900 .5761 -.4892 -.2863 .3539 .1341 .2257 -.1348 67 LEU 67 -1.0430 .9108 999.9900 999.9900 .7753 .2144 .2252 .4172 .3372 .2571 68 PRO 68 -.4052 999.9900 999.9900 999.9900 -1.3105 -.8579 .6375 .6267 .6312 -.1129 69 ASN 69 -.1320 -.4258 999.9900 999.9900 -.0996 -.2191 -.0835 .5994 .3149 -.0283 70 VAL 70 -.3682 999.9900 .5873 999.9900 .8960 .3717 .4499 .6175 .5477 .4365 71 LEU 71 -.0766 .5315 999.9900 999.9900 .0933 .1827 -.1415 .6738 .3341 .2161 72 PHE 72 .1161 .5589 999.9900 999.9900 .4513 .3755 -1.2317 .5683 -.1817 .0926 73 LEU 73 -.5178 .9108 999.9900 999.9900 -.1229 .0900 -.6271 .6279 .1050 .0542 74 LYS 74 -.6747 -2.9005 999.9900 -.4035 .6340 -.7496 -.4348 -.5054 -.4760 -.6698 75 VAL 75 .4077 999.9900 .8662 999.9900 .8960 .7233 -.5264 .5962 .1285 .4479 76 ASP 76 -.0277 -1.1646 999.9900 999.9900 -.5661 -.5861 -.9332 .4449 -.1293 -.4493 77 THR 77 .1314 999.9900 .6346 999.9900 .3342 .3667 .3804 .4091 .3971 .3779 78 ASP 78 .2706 -.7325 999.9900 999.9900 -.1878 -.2166 -.0417 .3210 .1699 -.0741 79 GLU 79 .1885 .4305 999.9900 1.1588 .6899 .6169 -.0744 .4716 .2441 .4775 80 LEU 80 -2.5767 .8847 999.9900 999.9900 .3346 -.4524 -.6626 .4375 -.0209 -.3165 81 LYS 81 .6751 .3679 999.9900 1.3026 -.5755 .6145 .5493 .6056 .5821 .6039 82 SER 82 1.0911 999.9900 .3727 999.9900 .7781 .7473 .5074 .6174 .5716 .6733 83 VAL 83 1.0462 999.9900 1.0696 999.9900 .7810 .9656 .6126 .6261 .6205 .8271 84 ALA 84 .9879 999.9900 999.9900 999.9900 .7881 .8880 .5284 .7039 .6308 .7521 85 SER 85 .8651 999.9900 -.7153 999.9900 -.3810 -.0771 .4827 .6358 .5720 .1775 86 ASP 86 .9921 -.5059 999.9900 999.9900 .7866 .4243 .4315 .5639 .5087 .4536 87 TRP 87 -.7928 .5766 999.9900 999.9900 .9378 .2405 .6611 .5921 .6209 .3949 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 .6227 -1.4210 .2729 .0964 .1700 -.6181 89 ILE 89 -1.7126 -.0414 999.9900 999.9900 .1689 -.5284 -.4778 .6011 .1516 -.2924 90 GLN 90 -1.4685 .6816 999.9900 1.3059 .3348 .2134 .0775 .5993 .3819 .2551 91 ALA 91 -1.0624 999.9900 999.9900 999.9900 -.7624 -.9124 -.5796 .5808 .0973 -.4559 92 MET 92 -.3815 .6585 999.9900 .9587 -1.9874 -.1879 .4888 .3252 .3934 .0104 93 PRO 93 -.1223 999.9900 999.9900 999.9900 -.1935 -.1579 -.2106 .6766 .3070 .0376 94 THR 94 .4874 999.9900 .0483 999.9900 -.2561 .0932 -.2121 .6042 .2641 .1343 95 PHE 95 -.2457 .8396 999.9900 999.9900 .2172 .2704 -2.3293 .5263 -.6636 -.1984 96 MET 96 -.3206 .5321 999.9900 .9587 1.2917 .6155 -1.8230 .4936 -.4717 .1887 97 PHE 97 -.2457 .1608 999.9900 999.9900 .7573 .2241 -2.3868 .3408 -.7957 -.2747 98 LEU 98 -1.2966 -2.5464 999.9900 999.9900 -1.0998 -1.6476 -1.3205 .2921 -.3798 -1.1942 99 LYS 99 -.6960 .4325 999.9900 .3240 .7669 .2303 -.3000 .1887 -.0149 .1486 100 GLU 100 -1.4945 1.0525 999.9900 -1.0323 .0814 -.3482 .3657 .5063 .4477 -.0868 101 GLY 101 .9055 999.9900 999.9900 999.9900 .2296 .5676 .5369 .6407 .5945 .5782 102 LYS 102 -.3350 -2.1617 999.9900 -.4035 -1.0384 -.8684 .1642 .3754 .2874 -.5432 103 ILE 103 -.8418 .2838 999.9900 999.9900 .1133 -.1482 .5580 .5535 .5554 .1334 104 LEU 104 -2.1729 .5236 999.9900 999.9900 -2.5031 -1.3841 .0124 .6199 .3667 -.7040 105 ASP 105 -.7005 -1.2611 999.9900 999.9900 .6026 -.4530 -.0086 .6425 .3712 -.1450 106 LYS 106 -.2799 .1550 999.9900 .1731 -1.4057 -.2369 .2100 .6425 .4623 -.0474 107 VAL 107 .3894 999.9900 .3968 999.9900 .3189 .3683 .0201 .2609 .1605 .2772 108 VAL 108 .4077 999.9900 -1.0788 999.9900 -.6089 -.4267 .1555 .3986 .2973 -.1452 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .8897 .1597 .4686 .1844 .3107 .2431 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 .3801 -.7884 -.0890 .2690 .1199 -.3492 111 LYS 111 -.9887 1.1488 999.9900 .3546 -.1497 .1439 -.2970 .1485 -.0372 .0816 112 LYS 112 .6751 .8340 999.9900 .4411 -.8987 .2985 .3309 .6490 .5165 .3532 113 ASP 113 .9921 -.5059 999.9900 999.9900 .6587 .3816 .5997 .6035 .6019 .4696 114 GLU 114 1.0761 .7809 999.9900 .3501 .3223 .6323 .6884 .3952 .5174 .6022 115 LEU 115 .9913 .3099 999.9900 999.9900 -.2790 .3407 .3048 .5736 .4616 .3801 116 GLN 116 1.0064 .0182 999.9900 1.3059 .9038 .8086 .3156 .6461 .5084 .6993 117 SER 117 1.1864 999.9900 .3727 999.9900 .6705 .7432 .3704 .5305 .4638 .6261 118 THR 118 1.2375 999.9900 .0483 999.9900 .1092 .4650 .5000 .4154 .4506 .4621 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .6034 .5308 .5334 .5758 .5582 .5403 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .5814 .6630 .6290 .4829 121 LYS 121 .9480 .6458 999.9900 .1140 .1791 .4002 -1.1011 .2927 -.2881 .1704 122 HIS 122 -.3228 .8624 999.9900 999.9900 .2322 .2573 .3520 .6295 .5139 .3507 123 LEU 123 -.7510 -2.7185 999.9900 999.9900 .6926 -.9257 -.8008 .1132 -.2676 -.6929 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .2125 .5582 .4101 .3854 Means: -.2409 -.1497 .0216 .2586 .0399 -.0604 .0096 .4199 .2484 .0466 2.00 refined_5