1 MET 1 999.9900 -1.7864 999.9900 .9587 .9122 .0281 -.0167 .5645 .3003 .1264 2 GLY 2 -2.2927 999.9900 999.9900 999.9900 .6890 -.8018 -.6035 .6491 .0924 -.3895 3 HIS 3 -.6280 .3722 999.9900 999.9900 -.6493 -.3017 -.2422 .4818 .1801 -.1331 4 HIS 4 -.3815 -1.0384 999.9900 999.9900 .5967 -.2744 -.5123 .2889 -.0449 -.2093 5 HIS 5 -1.3805 -.0314 999.9900 999.9900 -1.6368 -1.0162 -.2899 .5189 .1819 -.5639 6 HIS 6 -1.9498 -.1263 999.9900 999.9900 .5967 -.4931 .0261 .1382 .0915 -.2630 7 HIS 7 -2.5191 -.4127 999.9900 999.9900 -.1902 -1.0406 -.2430 .4845 .1814 -.5761 8 HIS 8 -.6701 -.4813 999.9900 999.9900 -1.6368 -.9294 .0379 .2147 .1410 -.5071 9 LEU 9 -2.0617 -1.4036 999.9900 999.9900 -.6084 -1.3579 -.2269 .0972 -.0378 -.8407 10 GLU 10 -.7537 1.1195 999.9900 -1.0323 -1.2865 -.4883 -.7941 .5824 .0088 -.3608 11 MET 11 -.7108 -2.5481 999.9900 .9587 .4206 -.4699 -.3382 .4537 .1237 -.2940 12 ALA 12 -1.5214 999.9900 999.9900 999.9900 .0817 -.7199 -.1779 .6296 .2931 -.2470 13 SER 13 -.8443 999.9900 -.7153 999.9900 .7151 -.2815 .1118 .5743 .3816 -.0317 14 GLU 14 -.3633 -1.0866 999.9900 -1.0323 .0339 -.6121 -.2961 .4407 .1337 -.3839 15 GLU 15 -1.9801 -2.8418 999.9900 -1.0323 .4526 -1.3504 .4048 .4995 .4601 -.7496 16 GLY 16 1.1448 999.9900 999.9900 999.9900 .4101 .7774 -.5882 .6438 .0963 .4026 17 GLN 17 -.4791 -.6527 999.9900 1.3059 -.1596 .0036 -2.4724 .3968 -.7987 -.3435 18 VAL 18 -.3909 999.9900 -1.0788 999.9900 .6503 -.2731 .1024 .0051 .0457 -.1424 19 ILE 19 -.4647 -2.2551 999.9900 999.9900 .4912 -.7429 -.0931 .5075 .2572 -.3628 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .6227 -.4136 .0882 .6695 .4273 -.0174 21 CYS 21 .0411 999.9900 .1296 999.9900 .5249 .2319 -1.5300 .6073 -.2833 -.0454 22 HIS 22 .0380 .0958 999.9900 999.9900 .5967 .2435 .2432 .6104 .4574 .3168 23 THR 23 -.0676 999.9900 .7650 999.9900 -1.0006 -.1011 .4017 .6022 .5187 .1401 24 VAL 24 -.2793 999.9900 .3968 999.9900 .5258 .2144 .5484 .4214 .4743 .3226 25 GLU 25 .1185 .6046 999.9900 -1.0323 .7127 .1009 .5360 .3786 .4442 .2197 26 THR 26 1.2375 999.9900 .2916 999.9900 -.3332 .3986 .5451 .5849 .5683 .4652 27 TRP 27 .3500 .3450 999.9900 999.9900 .2792 .3247 .4246 .4956 .4660 .3789 28 ASN 28 1.3908 .2165 999.9900 999.9900 .5940 .7338 .5671 .1303 .3123 .5797 29 GLU 29 .8733 .8332 999.9900 .3501 .1264 .5458 .5806 .4869 .5259 .5418 30 GLN 30 .9732 .4956 999.9900 1.3059 -.5521 .5556 -.8037 .4701 -.0607 .3148 31 LEU 31 .9913 .8847 999.9900 999.9900 -.0758 .6001 -.8773 .6225 -.0024 .3091 32 GLN 32 1.2265 1.1250 999.9900 1.3059 -.2736 .8459 .5774 .6092 .5959 .7617 33 LYS 33 .9451 -.1582 999.9900 -.0397 .6805 .2776 .5864 .4906 .5305 .3521 34 ALA 34 .6496 999.9900 999.9900 999.9900 .5367 .5932 .6850 .6907 .6883 .6405 35 ASN 35 .2867 -1.5725 999.9900 999.9900 .5940 -.2306 .2107 .3716 .3046 -.0219 36 GLU 36 .8604 -.3719 999.9900 -1.0323 .2101 -.0834 .3088 .6370 .5002 .1020 37 SER 37 .4533 999.9900 -.7153 999.9900 -.2435 -.1685 .0074 .5984 .3522 .0201 38 LYS 38 -.9887 .8596 999.9900 .3240 -.1497 .0739 -.1050 -.0906 -.0966 .0248 39 THR 39 .3531 999.9900 -.2947 999.9900 .5164 .1916 -2.1171 .5842 -.5414 -.1916 40 LEU 40 -.2181 -2.4128 999.9900 999.9900 -.1723 -.9344 -2.1343 .4006 -.6556 -.9074 41 VAL 41 .5686 999.9900 -1.0788 999.9900 .5521 .0140 -.0982 .5764 .2953 .1040 42 VAL 42 .2313 999.9900 .3968 999.9900 -1.0415 -.1378 -.0794 .5588 .2929 .0132 43 VAL 43 .4158 999.9900 .2799 999.9900 .1378 .2778 -.0761 .5626 .2965 .2640 44 ASP 44 -.0565 -2.8653 999.9900 999.9900 -1.0225 -1.3148 .3665 .3290 .3446 -.6498 45 PHE 45 -.5261 .1357 999.9900 999.9900 -.3041 -.2315 -.7163 .4657 -.0268 -.1890 46 THR 46 -1.8890 999.9900 -.8810 999.9900 -1.3910 -1.3870 -.3617 .4793 .1289 -.8087 47 ALA 47 -.8937 999.9900 999.9900 999.9900 .4012 -.2463 -.0990 .4850 .2417 -.0266 48 SER 48 .6980 999.9900 .3727 999.9900 -.0193 .3505 .2872 .5712 .4528 .3820 49 TRP 49 -.3273 -.7344 999.9900 999.9900 .9378 -.0413 .2892 .1554 .2111 .0641 50 CYS 50 .0411 -2.0054 999.9900 .2382 -.3261 -.5131 .5840 -.0222 .2304 -.2484 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .7185 -.1617 .1712 -.4357 -.1660 -.1470 52 PRO 52 .6171 999.9900 999.9900 999.9900 .8563 .7367 -.0137 .4950 .2830 .4887 53 CYS 53 1.0621 -1.2586 999.9900 .2382 .2612 .0757 .0430 .3221 .2058 .1113 54 ARG 54 .1485 .8024 999.9900 1.3960 .4407 .8367 .5680 .3413 .4358 .7276 55 PHE 55 1.1962 .7639 999.9900 999.9900 -1.2178 .2474 .2743 .5864 .4564 .3206 56 ILE 56 -1.3445 -3.0500 999.9900 999.9900 1.0081 -1.1288 -.4247 -.3881 -.4034 -.8398 57 ALA 57 .6648 999.9900 999.9900 999.9900 .3365 .5007 -.6705 -.0785 -.3252 .0631 58 PRO 58 .4698 999.9900 999.9900 999.9900 .6931 .5815 .5606 .4601 .5020 .5459 59 PHE 59 .8041 -.6308 999.9900 999.9900 .2172 .1302 .4840 .4290 .4519 .2607 60 PHE 60 .6090 .7639 999.9900 999.9900 .3981 .5903 .5204 .3948 .4471 .5372 61 ALA 61 .2107 999.9900 999.9900 999.9900 -.6283 -.2088 .5996 .6637 .6370 .2114 62 ASP 62 1.3227 -.2599 999.9900 999.9900 -.1878 .2917 -.3288 .2941 .0345 .1681 63 LEU 63 1.1349 .8847 999.9900 999.9900 .0933 .7043 .3774 .2991 .3317 .5579 64 ALA 64 .8001 999.9900 999.9900 999.9900 .6390 .7195 .5243 .6479 .5964 .6528 65 LYS 65 .8536 .4325 999.9900 .3240 .0060 .3880 .1304 .4880 .3390 .3655 66 LYS 66 -.0075 1.1488 999.9900 -.4035 .2547 .1178 .1777 .6342 .4440 .2001 67 LEU 67 -2.0123 .9108 999.9900 999.9900 .5787 -.1743 .2031 .5390 .3991 .0439 68 PRO 68 -.1156 999.9900 999.9900 999.9900 -.5244 -.3200 .6103 .6596 .6391 .1575 69 ASN 69 .5247 1.2520 999.9900 999.9900 .5940 .7902 .1764 .6926 .4775 .6479 70 VAL 70 .4158 999.9900 .7395 999.9900 .4989 .5514 .1751 .5064 .3683 .4671 71 LEU 71 -.1596 -1.8410 999.9900 999.9900 .0933 -.6358 .0432 .6780 .4135 -.2372 72 PHE 72 .0900 .5589 999.9900 999.9900 .1482 .2657 -.0139 .4599 .2625 .2486 73 LEU 73 -.4552 -1.1113 999.9900 999.9900 -.8739 -.8135 .6359 .3811 .4873 -.2847 74 LYS 74 -.6747 -.2562 999.9900 .4411 -.3378 -.0773 -.6335 .3560 -.0563 -.0948 75 VAL 75 .3894 999.9900 .6672 999.9900 .7810 .6125 .0022 .5228 .3059 .4725 76 ASP 76 -.0277 -1.1646 999.9900 999.9900 -1.3622 -.8515 -.6806 .4608 -.0148 -.5549 77 THR 77 .1314 999.9900 .0483 999.9900 .1092 .0963 .3680 .3086 .3333 .1931 78 ASP 78 .2706 -1.7105 999.9900 999.9900 -.1266 -.5221 .4076 .1715 .2699 -.1975 79 GLU 79 -1.4314 .6687 999.9900 -1.0323 .5390 -.3140 -.1343 .3133 .1268 -.1795 80 LEU 80 -2.0617 .8847 999.9900 999.9900 -1.8015 -.9928 -.8766 -.0369 -.3868 -.7784 81 LYS 81 .9480 .8596 999.9900 .3240 .5595 .6031 .1984 .2704 .2404 .4977 82 SER 82 .8760 999.9900 -.0289 999.9900 .5991 .4821 .5263 .6240 .5833 .5193 83 VAL 83 .7260 999.9900 .8055 999.9900 .2505 .5940 .6000 .6117 .6068 .5987 84 ALA 84 .6648 999.9900 999.9900 999.9900 .5367 .6007 .5565 .6785 .6277 .6091 85 SER 85 1.0911 999.9900 -.0289 999.9900 .5740 .5454 .5000 .5956 .5558 .5464 86 ASP 86 1.3227 -.4551 999.9900 999.9900 .2628 .3768 .6397 .5656 .5965 .4672 87 TRP 87 -.6038 1.0005 999.9900 999.9900 -.1614 .0784 .5872 .6416 .6189 .2928 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .3801 -.6725 .5336 .4443 .4815 -.0918 89 ILE 89 -2.2875 -.0414 999.9900 999.9900 -.1449 -.8246 -.1727 .5668 .2587 -.4159 90 GLN 90 -1.8275 .4476 999.9900 1.3059 -.5521 -.1565 .1142 .6316 .4160 .0199 91 ALA 91 -.8937 999.9900 999.9900 999.9900 .6708 -.1115 .0758 .6787 .4275 .1329 92 MET 92 -.2651 .8879 999.9900 .9587 -1.9874 -.1015 .3077 .5067 .4238 .0681 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.6674 -.8805 .0262 .5897 .3549 -.2863 94 THR 94 .3363 999.9900 .8779 999.9900 .6112 .6085 -.2544 .6498 .2731 .4442 95 PHE 95 -.2457 .8396 999.9900 999.9900 .4513 .3484 -2.4297 .2371 -.8741 -.2295 96 MET 96 -.4857 .2906 999.9900 .9587 .3104 .2685 -.7083 .1730 -.1942 .0898 97 PHE 97 -.2457 .1608 999.9900 999.9900 -.0075 -.0308 -3.5020 .3804 -1.2373 -.6428 98 LEU 98 -1.3650 .5280 999.9900 999.9900 -1.5756 -.8042 -1.6571 .4004 -.4569 -.7338 99 LYS 99 -.4529 .4083 999.9900 .3240 -.4892 .0229 -.9126 -.0496 -.4092 -.1211 100 GLU 100 -1.6894 1.1195 999.9900 -1.0323 .0339 -.3921 .3707 .3864 .3799 -.1352 101 GLY 101 .6263 999.9900 999.9900 999.9900 .5069 .5666 .6545 .6741 .6654 .6154 102 LYS 102 -.3161 1.1488 999.9900 .2495 -1.6664 -.0669 .5191 .5839 .5569 .1098 103 ILE 103 -1.3252 .6227 999.9900 999.9900 -1.7278 -.8101 .5580 .5452 .5505 -.2654 104 LEU 104 -2.8468 .5236 999.9900 999.9900 .1683 -.7183 .3347 .5619 .4672 -.2517 105 ASP 105 -1.0188 -1.7735 999.9900 999.9900 -1.8780 -1.5568 -.2923 .0165 -.1122 -.9892 106 LYS 106 -.3099 1.0637 999.9900 -.4035 .2547 .0403 -.4363 .1812 -.0761 -.0077 107 VAL 107 .4077 999.9900 .5873 999.9900 .7394 .5781 -.2035 .5333 .2263 .4128 108 VAL 108 .1037 999.9900 -1.0788 999.9900 .7394 -.0785 -.1617 .5478 .2522 .0301 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .5943 .0120 .3170 .5293 .4350 .2176 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 .1657 -.8956 -.0516 .3407 .1773 -.3755 111 LYS 111 -.9887 1.1488 999.9900 .2495 -.0430 .1232 -.5251 .3622 -.0075 .0648 112 LYS 112 .6751 1.2989 999.9900 -.0397 -1.4057 .0978 -.1146 .5686 .2840 .1347 113 ASP 113 .6354 -.5059 999.9900 999.9900 .6310 .2535 .5501 .6248 .5937 .3871 114 GLU 114 .8733 .8225 999.9900 -1.0323 .3899 .2633 .6618 .6061 .6293 .3869 115 LEU 115 .9913 .3099 999.9900 999.9900 -.6084 .2309 .3095 .5115 .4273 .3028 116 GLN 116 1.0064 .4660 999.9900 1.3059 .3348 .7783 .2377 .6524 .4796 .6672 117 SER 117 1.1864 999.9900 .3727 999.9900 .5991 .7194 .5490 .5990 .5781 .6612 118 THR 118 .7717 999.9900 .2916 999.9900 -.1184 .3150 .4500 .5654 .5173 .3921 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .4912 .4934 .5215 .6437 .5928 .5291 120 ALA 120 .8001 999.9900 999.9900 999.9900 .0212 .4107 .6751 .6640 .6687 .5401 121 LYS 121 1.0429 .8596 999.9900 1.4207 .5595 1.0607 -.2041 .4710 .1897 .7958 122 HIS 122 .1567 .8055 999.9900 999.9900 .5967 .5196 .4618 .5830 .5325 .5207 123 LEU 123 -1.0430 -1.5262 999.9900 999.9900 .8331 -.5787 -.4998 .4147 .0337 -.3642 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .3931 .2107 .2889 .3019 Means: -.1404 -.1105 .0467 .2449 .0290 -.0249 -.0338 .4482 .2468 .0650 2.00 refined_10