1 MET 1 999.9900 .8267 999.9900 .9587 .3104 .6986 .3455 .4819 .4199 .5846 2 GLY 2 -3.4864 999.9900 999.9900 999.9900 .0351 -1.7256 -.1699 .6890 .3073 -.7330 3 HIS 3 -.5132 .2086 999.9900 999.9900 -1.6368 -.6471 .5920 .2405 .3870 -.2218 4 HIS 4 -1.9498 -.9211 999.9900 999.9900 -1.6368 -1.5026 .0503 -.5034 -.2727 -.9922 5 HIS 5 -3.0884 .4588 999.9900 999.9900 -.6493 -1.0930 .4486 -.2104 .0642 -.6081 6 HIS 6 -.2950 -.5551 999.9900 999.9900 .5967 -.0845 .1978 .2216 .2117 .0332 7 HIS 7 -1.7665 .2086 999.9900 999.9900 .2322 -.4419 .2912 .6779 .5168 -.0713 8 HIS 8 -.5497 -.0777 999.9900 999.9900 .5185 -.0363 -.1972 .5993 .2674 .0586 9 LEU 9 -3.3085 -2.4128 999.9900 999.9900 .5293 -1.7306 -.1199 -.3850 -.2745 -1.1394 10 GLU 10 -1.8465 1.1195 999.9900 -1.0323 .4526 -.3267 .5999 .5979 .5987 -.0181 11 MET 11 -2.6662 .3567 999.9900 .9587 -.5376 -.4721 .4436 .3726 .4022 -.1787 12 ALA 12 -.5615 999.9900 999.9900 999.9900 .5367 -.0124 -.1309 .5030 .2389 .0868 13 SER 13 -1.7828 999.9900 .3727 999.9900 -.7427 -.7176 .2601 .5102 .4060 -.2765 14 GLU 14 -1.3743 .8225 999.9900 .3501 -1.8950 -.5242 -.2675 .1779 -.0077 -.3644 15 GLU 15 -.6478 -.1645 999.9900 1.1588 -.3984 -.0130 -.1637 .1939 .0449 -.0036 16 GLY 16 .6263 999.9900 999.9900 999.9900 .4101 .5182 .1452 .5936 .3943 .4438 17 GLN 17 -.2132 -.4358 999.9900 1.3059 .1188 .1939 -1.6857 -.6166 -1.0621 -.2544 18 VAL 18 .3894 999.9900 .4980 999.9900 -.6089 .0928 .0865 .0795 .0824 .0889 19 ILE 19 -.4647 .6227 999.9900 999.9900 .4912 .2164 .1664 .3350 .2648 .2301 20 ALA 20 -1.0292 999.9900 999.9900 999.9900 .9520 -.0386 -.1988 .6852 .3169 .1023 21 CYS 21 .3472 999.9900 .1296 999.9900 .5249 .3339 -.5247 .5320 .0917 .2018 22 HIS 22 -.4783 1.0771 999.9900 999.9900 .5967 .3985 .5205 .6287 .5836 .4689 23 THR 23 -.0676 999.9900 .4804 999.9900 .3342 .2490 .3543 .5654 .4775 .3333 24 VAL 24 -.6856 999.9900 .3968 999.9900 .6959 .1357 .3627 .6143 .5094 .2768 25 GLU 25 .7157 .0644 999.9900 -1.0323 .2865 .0085 .1338 .5997 .4055 .1279 26 THR 26 1.1372 999.9900 -.2947 999.9900 .7246 .5224 .5729 .5125 .5377 .5305 27 TRP 27 .3500 .3450 999.9900 999.9900 -.1614 .1778 .4550 .1604 .2831 .2298 28 ASN 28 1.1678 .3778 999.9900 999.9900 .8079 .7845 .4770 .5808 .5376 .6823 29 GLU 29 .5470 .7809 999.9900 -1.0323 .4526 .1870 .6233 .6778 .6551 .3415 30 GLN 30 .9732 .1466 999.9900 1.3059 -.4029 .5057 -.6474 .6025 .0817 .3296 31 LEU 31 .9913 .8847 999.9900 999.9900 -.0758 .6001 -.9955 .5728 -.0807 .2755 32 GLN 32 1.2265 -.2721 999.9900 1.3059 -1.6155 .1612 .6536 .5554 .5963 .3089 33 LYS 33 .9451 .4325 999.9900 .5131 .7460 .6300 .5969 .6455 .6252 .6275 34 ALA 34 .3637 999.9900 999.9900 999.9900 .5367 .4502 .3209 .5697 .4660 .4478 35 ASN 35 .2331 .2165 999.9900 999.9900 -1.7070 -.4191 -.6544 -.1629 -.3677 -.4149 36 GLU 36 .8171 .8225 999.9900 -1.0323 -1.0906 -.1208 .5087 .4075 .4497 .0722 37 SER 37 -.3100 999.9900 -.7153 999.9900 .3088 -.2388 .1050 .4958 .3330 -.0231 38 LYS 38 -1.2734 .8340 999.9900 -.0770 .7669 .0347 -.9074 -.2508 -.5244 -.1407 39 THR 39 -.6474 999.9900 -.8810 999.9900 .6112 -.3057 -2.3044 .5490 -.6399 -.5345 40 LEU 40 -.2022 -1.4036 999.9900 999.9900 -1.0998 -.9019 -.7000 .1001 -.2333 -.6611 41 VAL 41 .5686 999.9900 -1.0788 999.9900 .5258 .0052 -.9416 .5307 -.0827 -.0790 42 VAL 42 .5686 999.9900 -1.0788 999.9900 -.7002 -.4034 -1.1417 .4841 -.1933 -.3736 43 VAL 43 .3758 999.9900 -.2457 999.9900 -.8010 -.2236 -.4904 .4749 .0727 -.1373 44 ASP 44 .1056 -.7152 999.9900 999.9900 -.1266 -.2454 -.3916 .5938 .1832 -.1068 45 PHE 45 -.2560 .8396 999.9900 999.9900 -1.2178 -.2114 -2.0377 .3695 -.6335 -.4605 46 THR 46 -1.0935 999.9900 -.8810 999.9900 .3342 -.5468 -.4589 .2314 -.0563 -.3736 47 ALA 47 -.7791 999.9900 999.9900 999.9900 -.0434 -.4113 -.6817 .5463 .0347 -.2395 48 SER 48 1.0911 999.9900 .3727 999.9900 .0747 .5128 .4124 .5245 .4778 .4951 49 TRP 49 -.3273 -.3018 999.9900 999.9900 .4467 -.0608 .2722 .3600 .3234 .0900 50 CYS 50 .2570 -2.0054 999.9900 .2382 -1.7809 -.8228 .5612 -.5101 -.0637 -.5400 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .8897 -.0761 .3993 -.6236 -.1689 -.0941 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4496 .5334 .2182 .3387 .2885 .4059 53 CYS 53 1.0621 -2.0054 999.9900 .2382 -.3261 -.2578 .0422 .3825 .2407 -.1011 54 ARG 54 .1485 .8024 999.9900 .6901 .5640 .5790 .6221 .6318 .6278 .5927 55 PHE 55 .7405 .7639 999.9900 999.9900 -.1944 .4367 .4975 .6269 .5730 .4869 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 -.1449 -.8264 .2509 .5838 .4451 -.3289 57 ALA 57 .7636 999.9900 999.9900 999.9900 .6227 .6931 -.5875 -.3742 -.4631 .1062 58 PRO 58 .4523 999.9900 999.9900 999.9900 .4949 .4736 .5225 .5685 .5494 .5096 59 PHE 59 -.0639 .5389 999.9900 999.9900 .0736 .1828 .4402 .5938 .5298 .3165 60 PHE 60 .6090 .5902 999.9900 999.9900 -.3041 .2984 .6195 .5001 .5499 .4029 61 ALA 61 .5364 999.9900 999.9900 999.9900 -.4068 .0648 .6515 .6825 .6696 .3659 62 ASP 62 .6354 -.5059 999.9900 999.9900 .1337 .0877 .1153 .4322 .3002 .1621 63 LEU 63 .8786 .8847 999.9900 999.9900 .4504 .7379 .4309 .3825 .4027 .6054 64 ALA 64 .8001 999.9900 999.9900 999.9900 .7458 .7729 .5981 .6340 .6190 .6945 65 LYS 65 .0670 .8596 999.9900 -.0770 .6340 .2813 .4782 .6026 .5508 .3554 66 LYS 66 .0670 -1.8181 999.9900 .4405 -.5755 -.2891 .4175 .4086 .4123 -.0885 67 LEU 67 -2.0123 .9108 999.9900 999.9900 -.9806 -.6940 .0951 .5180 .3418 -.2938 68 PRO 68 -.4052 999.9900 999.9900 999.9900 -1.6867 -1.0460 .5842 .5592 .5696 -.2371 69 ASN 69 -.3337 -.4258 999.9900 999.9900 .5940 -.0551 .3652 .6069 .5062 .1613 70 VAL 70 -.3682 999.9900 .4980 999.9900 -.7002 -.1901 .0680 .5329 .3392 .0061 71 LEU 71 -.5127 .3099 999.9900 999.9900 .5293 .1088 .2751 .5730 .4489 .2349 72 PHE 72 .0900 -.8691 999.9900 999.9900 1.0159 .0789 -.5209 .3088 -.0369 .0049 73 LEU 73 -.5127 -1.4996 999.9900 999.9900 .2381 -.5914 -.1021 .1525 .0464 -.3448 74 LYS 74 -.3609 .0381 999.9900 .1731 .2547 .0556 -.5235 .3958 .0128 .0215 75 VAL 75 .1158 999.9900 .9224 999.9900 .1768 .4050 -.3464 .5837 .1961 .2905 76 ASP 76 -.1930 -1.1646 999.9900 999.9900 -.2530 -.5368 -.4389 .4617 .0865 -.3175 77 THR 77 -.3004 999.9900 -.8810 999.9900 .3342 -.2824 .2314 .2922 .2669 -.0647 78 ASP 78 .2706 -.7325 999.9900 999.9900 -2.9873 -1.1497 .4439 .2542 .3333 -.5502 79 GLU 79 -1.4314 .6687 999.9900 .3501 .7127 .0750 .0422 .3480 .2206 .1151 80 LEU 80 -1.8089 -1.8410 999.9900 999.9900 .2713 -1.1262 -.3153 .5006 .1607 -.6387 81 LYS 81 .8536 .6560 999.9900 -.4035 .7460 .2897 .5177 .4490 .4776 .3450 82 SER 82 1.1864 999.9900 -.7153 999.9900 .7151 .3954 .3308 .5145 .4380 .4063 83 VAL 83 .7260 999.9900 .8055 999.9900 .5521 .6945 .6402 .6069 .6208 .6661 84 ALA 84 .9879 999.9900 999.9900 999.9900 .5367 .7623 .4894 .6845 .6032 .6746 85 SER 85 .8651 999.9900 -.7153 999.9900 -.4586 -.1030 .2836 .6270 .4839 .1204 86 ASP 86 .9921 -.2599 999.9900 999.9900 .6587 .4636 .4913 .6728 .5972 .5110 87 TRP 87 -1.1250 .5766 999.9900 999.9900 -.9146 -.4877 .6760 .6462 .6586 -.0282 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 .8018 -1.3314 -.1203 .1258 .0233 -.6643 89 ILE 89 -.7728 .6227 999.9900 999.9900 .2216 .0238 -.2854 .4002 .1145 .0373 90 GLN 90 -.9796 .6816 999.9900 1.3059 -2.2865 -.3196 .4340 .5917 .5260 -.0421 91 ALA 91 -1.2183 999.9900 999.9900 999.9900 .8018 -.2082 .1238 .6926 .4556 .1000 92 MET 92 -.3657 .8879 999.9900 .9587 -1.9874 -.1266 .6531 .2856 .4387 .0720 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.4005 -.7471 -1.3622 .5932 -.2216 -.5658 94 THR 94 .4874 999.9900 1.0667 999.9900 .9813 .8451 -.8533 .5716 -.0221 .4507 95 PHE 95 -.2457 .5589 999.9900 999.9900 .4513 .2549 -1.7243 .3769 -.4986 -.1166 96 MET 96 -.3206 -.1672 999.9900 .9587 .3104 .1953 -1.0120 .5836 -.0812 .0588 97 PHE 97 -.2255 .5510 999.9900 999.9900 .2172 .1809 -2.8741 .4720 -.9222 -.3719 98 LEU 98 -.9033 -3.3760 999.9900 999.9900 -.9806 -1.7533 -2.0291 .0586 -.8112 -1.4461 99 LYS 99 -.3099 .7568 999.9900 .5761 .7669 .4732 -.3622 .2157 -.0251 .3170 100 GLU 100 -1.4945 1.1195 999.9900 -1.0323 .2491 -.2895 .4632 .4366 .4477 -.0431 101 GLY 101 .8709 999.9900 999.9900 999.9900 .0351 .4530 .6248 .6243 .6245 .5388 102 LYS 102 -.3161 -2.1617 999.9900 -.4035 -.4892 -.7548 .4028 .4248 .4156 -.4209 103 ILE 103 -.7728 .9074 999.9900 999.9900 -.7199 -.1951 .5151 .3869 .4403 .0633 104 LEU 104 -3.3085 .8847 999.9900 999.9900 -.9806 -1.1348 .2980 .6800 .5209 -.4852 105 ASP 105 -.7005 -2.4630 999.9900 999.9900 .7118 -.8172 .3644 .6074 .5062 -.2960 106 LYS 106 -.2345 -1.8181 999.9900 .2495 .2547 -.2598 .3254 .4389 .3916 -.0764 107 VAL 107 .3894 999.9900 -.2457 999.9900 .8778 .3405 .3588 .5851 .4908 .3931 108 VAL 108 -.1306 999.9900 -1.0788 999.9900 .5258 -.2278 .1812 .4940 .3637 -.0017 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .0036 -.2833 .2822 .5056 .4063 .0553 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 .5367 -.7101 -.9092 .2785 -.2164 -.5127 111 LYS 111 -.9887 1.1488 999.9900 .1731 -1.4057 -.1799 -1.1838 .3418 -.2939 -.2488 112 LYS 112 .9451 .8340 999.9900 1.4762 -.4892 .8485 .4100 .6180 .5314 .7529 113 ASP 113 1.0815 -.8657 999.9900 999.9900 .8104 .3421 .5256 .5575 .5442 .4219 114 GLU 114 .6833 .8793 999.9900 -1.0323 .4218 .2380 .5546 .0775 .2763 .2640 115 LEU 115 .9913 .3099 999.9900 999.9900 .8331 .7114 .3031 .5032 .4198 .5881 116 GLN 116 1.0064 .2375 999.9900 1.3059 1.1269 .9192 .1547 .4907 .3507 .7204 117 SER 117 .8760 999.9900 -.7153 999.9900 .6705 .2770 .4289 .5072 .4746 .3535 118 THR 118 .7717 999.9900 .2916 999.9900 -.3332 .2434 .4433 .5933 .5308 .3534 119 ILE 119 1.0067 .8778 999.9900 999.9900 .2717 .7187 .3863 .6197 .5225 .6325 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .5690 .6483 .6153 .4761 121 LYS 121 1.0429 .8596 999.9900 .2495 .6340 .6071 .1668 .1812 .1752 .4834 122 HIS 122 -.4783 1.1349 999.9900 999.9900 -.3908 .0886 .4653 .6205 .5558 .2703 123 LEU 123 -.5868 .5315 999.9900 999.9900 .4504 .1317 -.4877 .4711 .0716 .0757 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.1240 .3638 .1548 .1199 Means: -.2186 .0072 -.1539 .2971 -.0010 -.0413 -.0028 .4160 .2410 .0548 2.00 refined_3