1 MET 1 999.9900 -.5441 999.9900 .9587 -.1136 .1003 .0178 .6883 .3835 .2014 2 GLY 2 -1.3851 999.9900 999.9900 999.9900 .4303 -.4774 -.7567 .5594 -.0255 -.2880 3 HIS 3 -1.9498 -.9211 999.9900 999.9900 .2322 -.8796 .4023 .5197 .4708 -.3433 4 HIS 4 -2.5191 .3722 999.9900 999.9900 .5967 -.5167 .5101 .5950 .5596 -.0890 5 HIS 5 -3.0884 .2086 999.9900 999.9900 -1.6368 -1.5055 .4804 .2561 .3496 -.7560 6 HIS 6 -1.1190 -3.1083 999.9900 999.9900 .3381 -1.2964 .2660 .3463 .3129 -.6554 7 HIS 7 -1.0475 -.9211 999.9900 999.9900 -1.6368 -1.2018 .1636 .6186 .4290 -.5647 8 HIS 8 -.6280 .1724 999.9900 999.9900 -.6493 -.3683 .0549 .5172 .3246 -.1066 9 LEU 9 -.1655 -2.4128 999.9900 999.9900 .7753 -.6010 -.2002 .2607 .0687 -.3485 10 GLU 10 -1.0162 -2.8418 999.9900 -1.0323 -.3220 -1.3031 -.2880 .2504 .0261 -.8750 11 MET 11 -.6588 -2.5481 999.9900 .9587 -.1136 -.5905 -.0287 .5105 .2858 -.3133 12 ALA 12 -2.5451 999.9900 999.9900 999.9900 .6550 -.9450 -.0782 .5402 .2825 -.3570 13 SER 13 -.4771 999.9900 -.7153 999.9900 .7982 -.1314 .1263 .3545 .2595 .0173 14 GLU 14 -3.2255 -1.4588 999.9900 .3501 .2101 -1.0310 -.0717 .5088 .2669 -.6145 15 GLU 15 -1.8465 1.1195 999.9900 -1.0323 -.6780 -.6093 .1332 .2768 .2170 -.3379 16 GLY 16 1.0314 999.9900 999.9900 999.9900 .7039 .8676 .6460 .6904 .6707 .7679 17 GLN 17 -.3535 -.5630 999.9900 1.3059 -.1596 .0575 -.8706 .3680 -.1481 -.0455 18 VAL 18 -.0951 999.9900 -1.0788 999.9900 .7394 -.1448 .4116 .0951 .2270 .0145 19 ILE 19 -.4647 .6227 999.9900 999.9900 .5300 .2293 .4306 .6023 .5307 .3442 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .5367 -.4566 -.0014 .6431 .3746 -.0679 21 CYS 21 .2570 999.9900 .1296 999.9900 -.3261 .0202 -.4859 .6004 .1478 .0350 22 HIS 22 -.9209 .8055 999.9900 999.9900 -1.6368 -.5841 .4248 .5224 .4817 -.1610 23 THR 23 .3976 999.9900 .2916 999.9900 .1092 .2661 .2845 .6518 .4988 .3470 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .8960 -.1540 .2437 .5398 .4164 .0643 25 GLU 25 .8733 -.4584 999.9900 .3501 .7566 .3804 .6311 .6435 .6383 .4660 26 THR 26 1.2375 999.9900 .2916 999.9900 .6112 .7134 .6486 .6369 .6418 .6851 27 TRP 27 .3500 .3450 999.9900 999.9900 .9378 .5442 .5198 .5013 .5090 .5308 28 ASN 28 1.1117 .2165 999.9900 999.9900 .4840 .6041 .6508 .5143 .5712 .5955 29 GLU 29 .8733 -.2267 999.9900 -1.0323 -.1867 -.1431 .5492 .6022 .5801 .0965 30 GLN 30 .7370 .1466 999.9900 3.6599 -1.6155 .7320 -1.4213 .4812 -.3115 .3313 31 LEU 31 1.1349 .8847 999.9900 999.9900 -.6894 .4434 -.7865 .5914 .0173 .2270 32 GLN 32 .8469 .4286 999.9900 1.3059 -.0576 .6309 .1159 .4230 .2950 .5104 33 LYS 33 .9480 .0632 999.9900 1.0942 .1791 .6757 .6773 .2621 .4351 .6169 34 ALA 34 .9879 999.9900 999.9900 999.9900 .4999 .7439 .5962 .5907 .5930 .6687 35 ASN 35 -.1896 -1.5725 999.9900 999.9900 .5588 -.4011 .4071 .2235 .3000 -.1145 36 GLU 36 .8604 .7809 999.9900 -1.0323 -.6780 -.0173 -.0002 .3629 .2116 .0490 37 SER 37 -.0687 999.9900 -.0289 999.9900 .2374 .0466 .0003 .4520 .2638 .1184 38 LYS 38 -1.3259 1.0562 999.9900 -.0770 -.4103 -.1668 -.3102 .4396 .1272 -.1007 39 THR 39 -.3748 999.9900 -.2947 999.9900 .3342 -.1118 -3.6287 .3946 -1.2818 -.7139 40 LEU 40 -.1479 -1.7966 999.9900 999.9900 -.8739 -.9395 -.4959 -.1382 -.2872 -.6905 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .2853 -.1606 .2596 .5403 .4233 .0636 42 VAL 42 .3894 999.9900 .7395 999.9900 -.3121 .2723 .0414 .4946 .3058 .2706 43 VAL 43 .5332 999.9900 -.0276 999.9900 -.3121 .0645 .1156 .6052 .4012 .1829 44 ASP 44 .1056 -1.4542 999.9900 999.9900 -.6624 -.6703 .2566 .3744 .3253 -.2760 45 PHE 45 -.2457 .9147 999.9900 999.9900 .5949 .4213 -1.6882 .3797 -.4819 -.0089 46 THR 46 -1.8890 999.9900 -.2947 999.9900 .5490 -.5449 -1.1065 .4703 -.1867 -.4542 47 ALA 47 -.9903 999.9900 999.9900 999.9900 .3801 -.3051 -1.0873 .6222 -.0901 -.2688 48 SER 48 .7489 999.9900 .3727 999.9900 .0747 .3988 .4278 .6194 .5396 .4487 49 TRP 49 -.6038 -.3018 999.9900 999.9900 .7198 -.0620 .3561 .3050 .3263 .0950 50 CYS 50 .2570 -2.0054 999.9900 .2382 -.3261 -.4591 .4513 .0788 .2340 -.2177 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .0351 -.5034 .0108 -.4832 -.2636 -.3698 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4496 .5334 .0345 .4366 .2691 .3845 53 CYS 53 1.4696 -1.2586 999.9900 .2382 .5249 .2435 -.0367 .3545 .1915 .2153 54 ARG 54 .6655 .8024 999.9900 .1593 .5640 .4701 .6023 .5979 .5998 .5072 55 PHE 55 .6090 .7639 999.9900 999.9900 .0736 .4822 .4804 .6051 .5531 .5064 56 ILE 56 -1.3063 -1.1818 999.9900 999.9900 .3195 -.7229 .1866 .5638 .4066 -.2836 57 ALA 57 .6648 999.9900 999.9900 999.9900 .6708 .6678 -.7796 -.2047 -.4442 .0878 58 PRO 58 .4523 999.9900 999.9900 999.9900 .7618 .6070 .5644 .5700 .5677 .5871 59 PHE 59 .8041 .5389 999.9900 999.9900 .5495 .6308 .5120 .5643 .5425 .5937 60 PHE 60 .7405 .4845 999.9900 999.9900 .0736 .4329 .6261 .5431 .5777 .4936 61 ALA 61 .5364 999.9900 999.9900 999.9900 .4419 .4892 .6234 .6511 .6395 .5632 62 ASP 62 .9921 -.4801 999.9900 999.9900 -1.5875 -.3585 .0700 .4550 .2946 -.1101 63 LEU 63 .8786 .8847 999.9900 999.9900 -.0758 .5625 .4842 .4306 .4530 .5205 64 ALA 64 .8001 999.9900 999.9900 999.9900 .2908 .5454 .6044 .6489 .6304 .5861 65 LYS 65 .6780 .7114 999.9900 -.4035 -.8987 -.0633 .4447 .5147 .4855 .0919 66 LYS 66 .0419 .7568 999.9900 .4411 .0525 .3467 .2771 .5125 .4144 .3604 67 LEU 67 -.4065 .8730 999.9900 999.9900 -.3368 .0432 .3080 .3635 .3404 .1602 68 PRO 68 -1.1138 999.9900 999.9900 999.9900 -.8366 -.9752 .4411 .5466 .5026 -.2407 69 ASN 69 -.9637 -.2034 999.9900 999.9900 .2129 -.3181 .2974 .3482 .3270 -.0617 70 VAL 70 .3116 999.9900 .8662 999.9900 .4426 .5401 .2281 .5806 .4337 .4858 71 LEU 71 -.1596 .8847 999.9900 999.9900 .5787 .4346 -.2847 .6330 .2506 .3304 72 PHE 72 .1032 .5589 999.9900 999.9900 .8956 .5192 -1.5899 .4429 -.4041 .0821 73 LEU 73 -.4552 -1.1113 999.9900 999.9900 .6708 -.2986 -.8722 .3639 -.1511 -.2808 74 LYS 74 -.7885 -2.1617 999.9900 -.4035 .6340 -.6246 -.5038 -.5909 -.5547 -.6026 75 VAL 75 .4158 999.9900 -.0276 999.9900 .6734 .3539 .1720 .6049 .4245 .3677 76 ASP 76 -.3726 -1.7105 999.9900 999.9900 -.3974 -.8268 .3732 .5884 .4987 -.3038 77 THR 77 .1314 999.9900 -.8810 999.9900 .3342 -.1385 .5613 .4406 .4909 .1173 78 ASP 78 .3915 -.7325 999.9900 999.9900 -.1878 -.1763 .3841 .4148 .4020 .0540 79 GLU 79 -1.4314 .4305 999.9900 -1.0323 .0814 -.4879 .1035 .5153 .3437 -.2222 80 LEU 80 -2.4740 -1.5832 999.9900 999.9900 .6926 -1.1215 -.8038 .6320 .0337 -.7073 81 LYS 81 .8536 1.1488 999.9900 1.2950 .8827 1.0950 .5771 .6702 .6314 .9604 82 SER 82 1.1864 999.9900 .3727 999.9900 .7781 .7791 .5471 .6260 .5931 .7021 83 VAL 83 .7260 999.9900 .7395 999.9900 .1768 .5475 .6151 .5463 .5750 .5608 84 ALA 84 .9879 999.9900 999.9900 999.9900 .2908 .6393 .6627 .6920 .6798 .6583 85 SER 85 1.0911 999.9900 .3727 999.9900 -.5437 .3067 .6141 .6066 .6098 .4282 86 ASP 86 .9921 -.2599 999.9900 999.9900 .8104 .5142 .5348 .6914 .6262 .5538 87 TRP 87 -.7928 .9828 999.9900 999.9900 1.0323 .4075 .3742 .6374 .5277 .4468 88 ALA 88 -1.6732 999.9900 999.9900 999.9900 .2428 -.7152 .2023 .5141 .3842 -.1785 89 ILE 89 -.8315 .2838 999.9900 999.9900 .4912 -.0189 .1791 .6607 .4601 .1567 90 GLN 90 -1.1984 .6816 999.9900 1.3059 .6605 .3624 .4650 .6067 .5476 .4202 91 ALA 91 -1.1448 999.9900 999.9900 999.9900 -.1129 -.6288 -.1189 .6913 .3537 -.1713 92 MET 92 -.3657 -1.3058 999.9900 .9587 -1.9874 -.6751 -.0733 .3324 .1634 -.4069 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 -.8366 -1.7681 -.4579 .5726 .1432 -.8554 94 THR 94 .4874 999.9900 .4804 999.9900 .4826 .4834 -.8635 .6002 -.0097 .2374 95 PHE 95 -.2457 .8396 999.9900 999.9900 -.0962 .1659 -2.1874 .4784 -.6324 -.2423 96 MET 96 -.3206 .5321 999.9900 .9587 -1.2625 -.0231 -.7933 .3852 -.1058 -.0834 97 PHE 97 -.2457 .5589 999.9900 999.9900 .5949 .3027 -1.3641 .1634 -.4731 -.0585 98 LEU 98 -1.1512 -2.5464 999.9900 999.9900 -1.0998 -1.5991 -.8700 .1437 -.2787 -1.1048 99 LYS 99 -.6960 .4325 999.9900 -.0397 .8827 .1079 -.2032 .1742 .0169 .0730 100 GLU 100 -1.6894 .6303 999.9900 -1.0323 -.6780 -.6923 .5371 .4815 .5047 -.2918 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .8277 .9708 .5288 .6864 .6164 .7892 102 LYS 102 -.3543 1.1488 999.9900 1.3578 -.4892 .6042 .3830 .6137 .5176 .5739 103 ILE 103 -1.3252 .8778 999.9900 999.9900 -.4906 -.3127 .3603 .5448 .4679 -.0066 104 LEU 104 -2.5767 .8847 999.9900 999.9900 -.2242 -.6387 -.0854 .6208 .3266 -.2762 105 ASP 105 -.6293 -.7152 999.9900 999.9900 .7118 -.2109 -.1386 .5161 .2433 -.0510 106 LYS 106 -.2345 -1.8181 999.9900 1.3759 .8827 .3164 -.0725 .3725 .1871 .2688 107 VAL 107 .3758 999.9900 .8055 999.9900 .6734 .6182 .3757 .5662 .4868 .5593 108 VAL 108 .3372 999.9900 -1.0788 999.9900 .7810 .0132 .0320 .6070 .3674 .1357 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .7039 .0668 .2719 .6185 .4645 .2560 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 .8152 -.3173 -.4890 .4966 .0859 -.1568 111 LYS 111 -.1919 1.1488 999.9900 1.0544 .3573 .6846 -.8299 .5340 -.0343 .4467 112 LYS 112 .6751 -2.9005 999.9900 1.5319 -.6710 .0335 -.1447 .2468 .0837 .0385 113 ASP 113 .6354 -2.1980 999.9900 999.9900 -1.8780 -1.1469 .5377 .5717 .5575 -.4662 114 GLU 114 .8733 .8225 999.9900 -1.0323 .4218 .2713 .6897 .4107 .5270 .3643 115 LEU 115 .9913 .3099 999.9900 999.9900 .7949 .6987 .1830 .3923 .3051 .5343 116 GLN 116 .9732 1.2376 999.9900 1.3059 -.5521 .7411 .6479 .5153 .5705 .6879 117 SER 117 1.1864 999.9900 .6576 999.9900 .7576 .8672 .6429 .6858 .6679 .7861 118 THR 118 .7717 999.9900 .0483 999.9900 -1.0006 -.0602 .5768 .5557 .5645 .1904 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .7362 .5750 .6009 .5747 .5856 .5801 120 ALA 120 .8001 999.9900 999.9900 999.9900 .0520 .4260 .3800 .6495 .5372 .4704 121 LYS 121 1.0429 .7597 999.9900 -.4035 -.2082 .1575 -.3238 .0586 -.1007 .0746 122 HIS 122 .1567 .5385 999.9900 999.9900 .5185 .4046 .1563 .6512 .4450 .4042 123 LEU 123 -2.0617 -1.5262 999.9900 999.9900 .4504 -1.0458 -1.0267 .5798 -.0896 -.7169 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.0128 .4569 .2556 .2220 Means: -.1760 -.2205 -.0174 .4485 .0954 -.0171 .0245 .4717 .2848 .0856 2.00 refined_1