1 MET 1 999.9900 .5321 999.9900 .9587 .6113 .7007 .5810 .5112 .5429 .6389 2 GLY 2 -.2842 999.9900 999.9900 999.9900 .4101 .0629 .0065 .6696 .3749 .2005 3 HIS 3 -.5497 .2436 999.9900 999.9900 -1.0138 -.4400 -.1570 .5075 .2306 -.1939 4 HIS 4 -2.1861 .2436 999.9900 999.9900 .5967 -.4486 .0120 .4199 .2500 -.1828 5 HIS 5 -2.5191 1.1349 999.9900 999.9900 -.3908 -.5917 .0487 .3719 .2372 -.2709 6 HIS 6 -3.0884 .2773 999.9900 999.9900 -.6493 -1.1535 -.0791 .1990 .0831 -.6681 7 HIS 7 -.9209 -.1773 999.9900 999.9900 -.3908 -.4963 .2381 .2217 .2285 -.2059 8 HIS 8 -1.9498 -.7214 999.9900 999.9900 -.3908 -1.0207 -.2537 -1.0161 -.6984 -.8663 9 LEU 9 -3.7702 -2.4128 999.9900 999.9900 .4774 -1.9019 -1.2788 -1.4560 -1.3821 -1.6881 10 GLU 10 -.5863 -.6255 999.9900 -1.0323 .5923 -.4130 -.1917 .1862 .0288 -.2762 11 MET 11 -.1671 .8373 999.9900 .9587 -.3043 .3311 .5165 .5598 .5418 .4002 12 ALA 12 -3.0686 999.9900 999.9900 999.9900 -.0434 -1.5560 -.0666 .0324 -.0088 -.7865 13 SER 13 -2.3021 999.9900 -.0289 999.9900 .6705 -.5535 .2276 .3027 .2714 -.2260 14 GLU 14 -2.3953 -2.8418 999.9900 -1.0323 .4218 -1.4619 .2919 .1525 .2106 -.9005 15 GLU 15 -1.8465 -.5578 999.9900 -1.0323 -.4821 -.9797 .3882 .1931 .2744 -.5562 16 GLY 16 .6686 999.9900 999.9900 999.9900 .4883 .5785 -.0591 .6300 .3237 .4319 17 GLN 17 -.6665 1.1250 999.9900 1.3059 .1963 .4902 -2.3489 .5307 -.6691 .0237 18 VAL 18 -.0951 999.9900 -.5532 999.9900 -1.1891 -.6125 .1864 .4157 .3202 -.2470 19 ILE 19 -.4647 .6227 999.9900 999.9900 .9338 .3639 -.4050 .5081 .1276 .2390 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .8018 -.3241 -.4163 .6501 .2058 -.1036 21 CYS 21 .1910 999.9900 .8629 999.9900 -1.7809 -.2423 -1.0634 .6091 -.0877 -.2363 22 HIS 22 -.6280 1.3140 999.9900 999.9900 .6686 .4515 .3446 .5779 .4807 .4554 23 THR 23 .1631 999.9900 .4804 999.9900 .1092 .2509 .3405 .5125 .4408 .3212 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .7810 -.1923 .4111 .5396 .4860 .0747 25 GLU 25 .1885 .7809 999.9900 -1.0323 .4218 .0897 .5551 .6582 .6152 .2620 26 THR 26 1.2375 999.9900 .2916 999.9900 .1586 .5626 .6391 .5585 .5921 .5771 27 TRP 27 .3500 .3450 999.9900 999.9900 .4467 .3805 .4556 .2630 .3433 .3721 28 ASN 28 1.0488 .1235 999.9900 999.9900 .1006 .4243 .5336 .6329 .5915 .4879 29 GLU 29 .7157 -.4584 999.9900 -1.0323 -.6780 -.3632 .4183 .4506 .4372 -.0973 30 GLN 30 .9013 .1466 999.9900 1.3059 .2680 .6554 -1.1240 .5554 -.1444 .3422 31 LEU 31 1.1349 .8847 999.9900 999.9900 -.8739 .3819 -1.5316 .6648 -.2504 .0558 32 GLN 32 .8469 .6816 999.9900 1.3059 .0346 .7172 -.4670 .3502 .0097 .4587 33 LYS 33 1.2214 .8596 999.9900 .7496 .2547 .7670 .6858 .3573 .4942 .6969 34 ALA 34 .7636 999.9900 999.9900 999.9900 .7881 .7758 .5456 .6904 .6300 .6969 35 ASN 35 1.1272 -1.5725 999.9900 999.9900 .4442 -.0004 .0834 .1117 .0999 .0388 36 GLU 36 .6116 .8332 999.9900 -1.0323 .5112 .2309 .5277 -.0635 .1828 .2313 37 SER 37 -.3643 999.9900 -.7153 999.9900 .6705 -.1364 .0921 .6132 .3961 .0592 38 LYS 38 -.9887 .7114 999.9900 .1731 -.5755 -.1013 -.3237 .2572 .0151 -.0819 39 THR 39 -.1996 999.9900 -.8810 999.9900 .6695 -.1370 -.4489 .6020 .1641 -.0516 40 LEU 40 -.4979 .3419 999.9900 999.9900 .9565 .2668 .2542 .2062 .2262 .2522 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .6959 -.1021 .1438 .4114 .2999 .0498 42 VAL 42 .3758 999.9900 .8055 999.9900 -1.1891 -.0026 .3493 .6013 .4963 .1886 43 VAL 43 .4158 999.9900 .8055 999.9900 -.5257 .2319 .4099 .6761 .5652 .3563 44 ASP 44 -.9091 -.5889 999.9900 999.9900 -.3226 -.6069 .2162 .5556 .4142 -.2098 45 PHE 45 -.2457 .1608 999.9900 999.9900 -2.2412 -.7753 -.1014 .5655 .2876 -.3724 46 THR 46 -.5585 999.9900 -.8810 999.9900 -1.3910 -.9435 -.7749 .4862 -.0393 -.6239 47 ALA 47 -.7739 999.9900 999.9900 999.9900 -.1879 -.4809 .1335 .3339 .2504 -.1236 48 SER 48 .5661 999.9900 .3727 999.9900 .3425 .4271 .3297 .5278 .4453 .4277 49 TRP 49 -1.3140 -.8273 999.9900 999.9900 .4467 -.5649 .3434 .5090 .4400 -.1685 50 CYS 50 -.0684 -1.2586 999.9900 .8829 -.3261 -.1925 .6522 .6402 .6452 .0870 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .6270 -.2669 .3254 .0388 .1662 -.0424 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4949 .5560 .2786 .4761 .3938 .4667 53 CYS 53 1.0621 -2.0054 999.9900 .8829 .4013 .0852 .3708 .5975 .5030 .2182 54 ARG 54 .8469 .7238 999.9900 .1593 .6379 .5055 .5783 .4954 .5300 .5144 55 PHE 55 .6090 .7639 999.9900 999.9900 -.3041 .3563 .5381 .5746 .5594 .4363 56 ILE 56 -1.4952 -1.0280 999.9900 999.9900 -.1449 -.8894 .2360 .5969 .4465 -.3670 57 ALA 57 .0860 999.9900 999.9900 999.9900 .0817 .0838 -.8150 -.2259 -.4714 -.2183 58 PRO 58 .0003 999.9900 999.9900 999.9900 -.1935 -.0966 .4775 .5536 .5219 .2095 59 PHE 59 .8041 .4845 999.9900 999.9900 1.0159 .7682 .3907 .6602 .5479 .6711 60 PHE 60 .6090 .5902 999.9900 999.9900 .0736 .4243 .6225 .5515 .5811 .4893 61 ALA 61 .5364 999.9900 999.9900 999.9900 .6390 .5877 .6447 .6486 .6470 .6172 62 ASP 62 .9921 -1.1062 999.9900 999.9900 -.4783 -.1975 .3734 .4050 .3918 .0372 63 LEU 63 .8786 .8847 999.9900 999.9900 .4774 .7469 .5025 .4090 .4480 .6304 64 ALA 64 .8001 999.9900 999.9900 999.9900 .7881 .7941 .3949 .6285 .5312 .6529 65 LYS 65 .0670 .7597 999.9900 .6506 .6340 .5524 .4701 .5786 .5334 .5444 66 LYS 66 .8536 .1761 999.9900 .4405 .7872 .5396 .5595 .6705 .6242 .5611 67 LEU 67 -1.5047 -1.4996 999.9900 999.9900 -1.8015 -1.6019 .2464 .4872 .3869 -.8144 68 PRO 68 -1.2813 999.9900 999.9900 999.9900 -.1935 -.7374 .5283 .4440 .4791 -.1256 69 ASN 69 -.3337 .3924 999.9900 999.9900 .9106 .3231 .2507 .4696 .3784 .3379 70 VAL 70 -.3682 999.9900 .9747 999.9900 -.0367 .1899 .0415 .5425 .3338 .2308 71 LEU 71 -.2787 -1.5832 999.9900 999.9900 -.6894 -.8504 -1.2409 .6653 -.1289 -.6254 72 PHE 72 .1032 .5589 999.9900 999.9900 -.0962 .1886 -.7557 .4052 -.0785 .0431 73 LEU 73 -.4552 -1.5262 999.9900 999.9900 -.5333 -.8382 .4165 .4599 .4418 -.3277 74 LYS 74 -.3286 .1761 999.9900 .3240 -.5755 -.0160 -1.4670 .1577 -.5192 -.1985 75 VAL 75 .4077 999.9900 .5873 999.9900 .2505 .4152 -.0143 .5488 .3142 .3560 76 ASP 76 .0771 -.5059 999.9900 999.9900 -.7687 -.3992 -.4169 .4395 .0827 -.2350 77 THR 77 .1314 999.9900 .4804 999.9900 .6112 .4077 .3694 .5891 .4976 .4363 78 ASP 78 .2706 -.7325 999.9900 999.9900 -1.8780 -.7800 .2495 .4631 .3741 -.3255 79 GLU 79 -1.4314 1.0486 999.9900 -1.0323 -1.0906 -.6264 .0037 .5890 .3451 -.3188 80 LEU 80 -2.0617 -1.4996 999.9900 999.9900 .1683 -1.1310 -.2725 .5361 .1992 -.6259 81 LYS 81 .9480 -1.8181 999.9900 .5761 .6576 .1879 .0099 .0187 .0150 .1383 82 SER 82 .8651 999.9900 -.7153 999.9900 .5740 .2413 .5071 .6319 .5799 .3726 83 VAL 83 .7260 999.9900 .5873 999.9900 .5258 .6131 .6279 .6125 .6189 .6159 84 ALA 84 .6648 999.9900 999.9900 999.9900 .8416 .7532 .6763 .6802 .6786 .7157 85 SER 85 1.1864 999.9900 -.7153 999.9900 -.3096 .0538 .6187 .6654 .6459 .2891 86 ASP 86 .9343 -.7325 999.9900 999.9900 -.3974 -.0652 .6446 .6653 .6567 .2228 87 TRP 87 -1.3140 .5232 999.9900 999.9900 .5918 -.0664 .5355 .5640 .5521 .1801 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .4999 -.6126 .4632 .5314 .5030 -.0577 89 ILE 89 -2.0147 -.0177 999.9900 999.9900 .9338 -.3662 .2655 .6226 .4738 -.0421 90 GLN 90 -1.2769 1.2376 999.9900 1.3059 .2680 .3836 .0295 .6451 .3886 .3682 91 ALA 91 -.7791 999.9900 999.9900 999.9900 -.0775 -.4283 -.9084 .6139 -.0204 -.2878 92 MET 92 -.1025 .8879 999.9900 .9587 -1.9874 -.0608 -.0809 .5452 .2844 .0368 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .1187 -.4875 -.7631 .6702 .0730 -.2670 94 THR 94 .4874 999.9900 1.6096 999.9900 .4476 .8482 -.0106 .5278 .3035 .6124 95 PHE 95 -.2457 .5589 999.9900 999.9900 1.0159 .4431 -1.6851 .5176 -.4002 .0323 96 MET 96 -.3206 .5321 999.9900 .9587 .6113 .4454 -1.1285 .4909 -.1838 .1907 97 PHE 97 -.2457 .1608 999.9900 999.9900 .6382 .1845 -2.4869 .3217 -.8485 -.3224 98 LEU 98 -.5127 -3.3760 999.9900 999.9900 -1.0998 -1.6628 -2.4764 .0136 -1.0239 -1.4903 99 LYS 99 -.4529 .4325 999.9900 .5368 -1.2036 -.0301 -.4143 .4054 .0638 -.0227 100 GLU 100 -1.2742 1.0525 999.9900 -1.0323 .6899 -.1410 .5287 .4189 .4647 .0639 101 GLY 101 .6263 999.9900 999.9900 999.9900 -.3452 .1406 .5365 .5951 .5691 .3532 102 LYS 102 -.1665 -.2695 999.9900 .3240 .5850 .1594 .5497 .5419 .5452 .2698 103 ILE 103 -.4584 .6227 999.9900 999.9900 .7362 .3002 .4200 .5997 .5248 .3840 104 LEU 104 -2.5767 .8847 999.9900 999.9900 -.8739 -.8553 -.2557 .6993 .3014 -.4245 105 ASP 105 -.6293 -.8657 999.9900 999.9900 .5431 -.3173 -1.3550 .5501 -.2437 -.3514 106 LYS 106 -.2978 .1550 999.9900 .5368 -.5755 .0711 -.2335 .6696 .2933 .1131 107 VAL 107 .5686 999.9900 -1.0788 999.9900 -.5257 -.3453 -.1142 .4746 .2293 -.1351 108 VAL 108 .2313 999.9900 -1.0788 999.9900 .7810 -.0221 .1548 .4737 .3408 .1124 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .9364 .1831 .4789 .4367 .4555 .3205 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 .3365 -.8102 -1.2086 .2289 -.3701 -.6500 111 LYS 111 -.9887 1.1488 999.9900 .3240 -.1497 .1317 -.9495 .3646 -.1830 .0105 112 LYS 112 .9451 .8340 999.9900 .5131 .6340 .6879 .5537 .5708 .5636 .6520 113 ASP 113 1.0815 -.5889 999.9900 999.9900 -1.3622 -.2899 .4741 .6225 .5607 .0454 114 GLU 114 .6833 -.6255 999.9900 .3501 .2865 .1736 .4619 .6179 .5529 .2957 115 LEU 115 .9913 .3099 999.9900 999.9900 .5787 .6266 .2054 .4867 .3695 .5144 116 GLN 116 1.0064 .5127 999.9900 1.3059 .2680 .7733 .5671 .6669 .6253 .7212 117 SER 117 1.1864 999.9900 -.7153 999.9900 .6705 .3805 .4839 .6306 .5695 .4512 118 THR 118 .8748 999.9900 .2916 999.9900 .1092 .4252 .4475 .6139 .5446 .4674 119 ILE 119 .5785 .6227 999.9900 999.9900 .5300 .5771 .5394 .6199 .5863 .5781 120 ALA 120 .5799 999.9900 999.9900 999.9900 .4419 .5109 .4722 .6437 .5722 .5344 121 LYS 121 1.0429 .7114 999.9900 .5368 .7669 .7190 -.1484 .0883 -.0103 .5050 122 HIS 122 .0910 .8055 999.9900 999.9900 -.1902 .2354 .4306 .5362 .4922 .3346 123 LEU 123 -.5868 -1.4996 999.9900 999.9900 .7348 -.4505 -.6858 .4457 -.0258 -.3183 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.1372 .1422 .0225 .0025 Means: -.2194 -.0330 -.0571 .3459 .0658 -.0171 .0016 .4522 .2639 .0775 2.00 refined_8