1 MET 1 999.9900 -2.5481 999.9900 .9587 .6113 -.3261 .2643 .4967 .3911 -.0434 2 GLY 2 -1.0419 999.9900 999.9900 999.9900 -.3452 -.6935 -.1241 .6274 .2934 -.2209 3 HIS 3 -1.4902 .6357 999.9900 999.9900 -1.6368 -.8304 .3790 .5722 .4917 -.3080 4 HIS 4 -.1684 .5385 999.9900 999.9900 -.1902 .0600 .1381 .2181 .1848 .1072 5 HIS 5 -1.1973 .6357 999.9900 999.9900 -.6493 -.4036 .5699 .5699 .5699 -.0142 6 HIS 6 -.1684 .1724 999.9900 999.9900 -1.6368 -.5442 .0591 .0016 .0255 -.3144 7 HIS 7 -1.4902 -.7214 999.9900 999.9900 .2322 -.6598 -.6997 .2433 -.1496 -.4872 8 HIS 8 -.9209 -.5551 999.9900 999.9900 -.1902 -.5554 .1543 .3851 .2889 -.2254 9 LEU 9 -.9215 .8730 999.9900 999.9900 .4774 .1430 .1734 .6367 .4437 .2478 10 GLU 10 -1.2298 1.2631 999.9900 -1.0323 -1.0906 -.5224 -.5715 .6198 .1235 -.3402 11 MET 11 -1.8017 -1.3058 999.9900 .9587 -.8385 -.7468 -.6664 .1653 -.1812 -.5814 12 ALA 12 -2.3529 999.9900 999.9900 999.9900 .4419 -.9555 -.8583 .6380 .0146 -.5328 13 SER 13 -.2454 999.9900 1.0592 999.9900 .1597 .3245 .1696 .4318 .3225 .3150 14 GLU 14 .8733 .7809 999.9900 -1.0323 .2865 .2271 .6167 .4442 .5161 .3282 15 GLU 15 -3.2255 -.0067 999.9900 -1.0323 .0339 -1.0576 .0359 .2416 .1559 -.6589 16 GLY 16 1.0023 999.9900 999.9900 999.9900 .4101 .7062 .1675 .6209 .4194 .5502 17 GLN 17 -.3431 -2.6982 999.9900 1.3059 .6133 -.2805 -1.2759 -.0697 -.5723 -.4113 18 VAL 18 .5686 999.9900 .8662 999.9900 .2505 .5618 .5074 .2239 .3420 .4833 19 ILE 19 -.9523 .6227 999.9900 999.9900 .4912 .0539 .0671 .5578 .3533 .1573 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .1657 -.6421 -.3689 .5949 .1933 -.2646 21 CYS 21 .0411 999.9900 .1296 999.9900 .0994 .0900 -1.2792 .5924 -.1874 -.0833 22 HIS 22 .0910 1.3140 999.9900 999.9900 -.1902 .4049 .4623 .6126 .5500 .4579 23 THR 23 .1631 999.9900 .9776 999.9900 -.3332 .2692 .3036 .5639 .4555 .3350 24 VAL 24 -.6856 999.9900 -1.0788 999.9900 .2505 -.5046 .2168 .3343 .2854 -.1925 25 GLU 25 .7157 -.2267 999.9900 -1.0323 .3899 -.0384 .5462 .4531 .4919 .1410 26 THR 26 1.1372 999.9900 1.1473 999.9900 .6695 .9847 .6171 .5526 .5795 .8248 27 TRP 27 .9545 .6993 999.9900 999.9900 -.1614 .4975 .5058 .3326 .4048 .4662 28 ASN 28 1.1272 .1235 999.9900 999.9900 .7518 .6675 .4972 .5164 .5084 .6032 29 GLU 29 .8733 .7809 999.9900 .3501 -.6780 .3316 .4862 .5519 .5245 .3941 30 GLN 30 .9732 .4956 999.9900 1.3059 1.1269 .9754 -.4588 .3827 .0321 .6376 31 LEU 31 .9913 .8730 999.9900 999.9900 .2381 .7008 -.6213 .5475 .0605 .4057 32 GLN 32 .9732 -.5355 999.9900 1.3059 .6605 .6010 .0798 -.0479 .0053 .4060 33 LYS 33 1.2214 .8596 999.9900 .2495 .6805 .6521 .4511 .6690 .5782 .6258 34 ALA 34 .6496 999.9900 999.9900 999.9900 .6550 .6523 .5816 .6628 .6290 .6373 35 ASN 35 -.1896 .1235 999.9900 999.9900 -.0996 -.0552 .2791 .4614 .3854 .1150 36 GLU 36 .8604 -2.8418 999.9900 .3501 .0814 -.3875 .3117 .3801 .3516 -.1430 37 SER 37 .4533 999.9900 -.0289 999.9900 -.0193 .1350 .3841 .6672 .5493 .2913 38 LYS 38 -.9887 .7114 999.9900 .3240 .6576 .2057 -.4325 -.1187 -.2494 .0682 39 THR 39 -.6341 999.9900 -.8810 999.9900 .1586 -.4522 .0993 .5867 .3836 -.1341 40 LEU 40 -.2717 -1.4036 999.9900 999.9900 -.9806 -.8853 -.1348 .2011 .0612 -.5179 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .7810 -.0738 -.1911 .5286 .2287 .0233 42 VAL 42 .3116 999.9900 -1.0788 999.9900 .6503 -.0389 -.1484 .5774 .2750 .0624 43 VAL 43 .3894 999.9900 .3968 999.9900 .2144 .3335 -.3424 .5857 .1990 .2488 44 ASP 44 .0214 -1.7105 999.9900 999.9900 -.2530 -.6473 .5493 .2993 .4035 -.2187 45 PHE 45 -.2560 .8190 999.9900 999.9900 -.0962 .1556 -.2538 .3211 .0816 .1068 46 THR 46 -.8088 999.9900 -.2947 999.9900 .4826 -.2070 -.0926 .4810 .2420 -.0465 47 ALA 47 -1.0373 999.9900 999.9900 999.9900 -.1496 -.5935 -.4190 .5748 .1607 -.2578 48 SER 48 .6370 999.9900 .3727 999.9900 .3425 .4507 .3579 .4296 .3997 .4279 49 TRP 49 -.6038 .1696 999.9900 999.9900 .7198 .0952 .4625 .3564 .4006 .2209 50 CYS 50 .1910 -.7874 999.9900 .2382 -.3261 -.1711 .4409 -.4008 -.0501 -.1074 51 GLY 51 -1.3026 999.9900 999.9900 999.9900 .9364 -.1831 .3082 -.3946 -.0822 -.1131 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6931 .6551 .3487 .5070 .4410 .5415 53 CYS 53 .8322 -2.0054 999.9900 .2382 -1.0535 -.4971 .3876 .4185 .4056 -.1971 54 ARG 54 .8469 -2.8571 999.9900 1.3917 .6017 .2750 .1992 .1042 .1437 .2397 55 PHE 55 .0766 .7639 999.9900 999.9900 -.0075 .2777 .4221 .4076 .4136 .3325 56 ILE 56 -1.5698 -1.0280 999.9900 999.9900 -.4906 -1.0295 .4710 .5859 .5380 -.4063 57 ALA 57 .0506 999.9900 999.9900 999.9900 .6708 .3607 -.0333 -.1561 -.1049 .1330 58 PRO 58 .4523 999.9900 999.9900 999.9900 .8563 .6543 .3726 .5077 .4514 .5472 59 PHE 59 -.5116 .5902 999.9900 999.9900 .6382 .2389 .4577 .6353 .5613 .3620 60 PHE 60 .7405 .4845 999.9900 999.9900 .2172 .4807 .5705 .5295 .5466 .5084 61 ALA 61 .8001 999.9900 999.9900 999.9900 .0817 .4409 .6048 .6911 .6551 .5444 62 ASP 62 .6354 -.7325 999.9900 999.9900 -.6624 -.2532 .0227 .4839 .2917 -.0506 63 LEU 63 .8182 -1.5262 999.9900 999.9900 .0933 -.2049 .3147 .5383 .4451 .0477 64 ALA 64 .8001 999.9900 999.9900 999.9900 .9520 .8761 .1050 .6129 .4013 .6175 65 LYS 65 -.0075 .3079 999.9900 .6506 -1.2036 .0796 .4425 -.0666 .1455 .1105 66 LYS 66 -.4760 -2.9005 999.9900 .8769 -.5755 -.4396 .1236 .5422 .3678 -.2189 67 LEU 67 -.1479 -1.6462 999.9900 999.9900 .4774 -.4389 .3888 .4439 .4209 -.0968 68 PRO 68 -.8433 999.9900 999.9900 999.9900 .4949 -.1742 .5941 .5299 .5567 .1939 69 ASN 69 -1.4401 -.3237 999.9900 999.9900 .2129 -.5170 -.5632 .4489 .0272 -.3330 70 VAL 70 .3116 999.9900 .8055 999.9900 .3189 .4787 -.4870 .0601 -.1679 .2018 71 LEU 71 -.5127 .3099 999.9900 999.9900 .6486 .1486 .0728 .3502 .2346 .1737 72 PHE 72 .0900 .0765 999.9900 999.9900 .2172 .1279 -.8618 .2130 -.2348 -.0530 73 LEU 73 -.5127 -1.1113 999.9900 999.9900 .4774 -.3822 -.5775 .1947 -.1271 -.3059 74 LYS 74 -.1919 .5334 999.9900 .3546 -.2082 .1685 -1.4657 .4342 -.3574 -.0270 75 VAL 75 .1158 999.9900 .8662 999.9900 .1768 .3863 -.1125 .5655 .2830 .3224 76 ASP 76 -.1054 -1.1646 999.9900 999.9900 -1.8780 -1.0493 -.5275 .4004 .0138 -.6550 77 THR 77 -.3004 999.9900 .0483 999.9900 -.1184 -.1235 .2865 .2718 .2779 .0376 78 ASP 78 .2706 -.4551 999.9900 999.9900 .2628 .0261 .1844 .2391 .2163 .1004 79 GLU 79 -1.4314 .4305 999.9900 -1.0323 .5112 -.3805 .1249 .2370 .1903 -.1933 80 LEU 80 -2.0617 -1.8410 999.9900 999.9900 -1.8015 -1.9014 -.7651 .4081 -.0807 -1.2122 81 LYS 81 .6780 .7114 999.9900 1.2852 .1791 .8278 .3877 .5846 .5026 .7302 82 SER 82 .8651 999.9900 -.0289 999.9900 .1994 .3452 .6562 .5753 .6090 .4534 83 VAL 83 .7260 999.9900 .6672 999.9900 .0545 .4826 .6392 .5610 .5936 .5296 84 ALA 84 .8241 999.9900 999.9900 999.9900 .3365 .5803 .4829 .6510 .5809 .5736 85 SER 85 1.1864 999.9900 .3727 999.9900 .3425 .6338 .5740 .6534 .6203 .6258 86 ASP 86 1.3227 -.2599 999.9900 999.9900 -.3226 .2467 .5198 .6784 .6123 .3877 87 TRP 87 -.9742 .9281 999.9900 999.9900 .0811 .0117 .5808 .6163 .6015 .2464 88 ALA 88 -1.7531 999.9900 999.9900 999.9900 .7881 -.4825 .5421 .4704 .5003 .0119 89 ILE 89 -2.6050 -.0414 999.9900 999.9900 .6382 -.6694 .1304 .5216 .3586 -.2712 90 GLN 90 -1.0957 .2543 999.9900 1.3059 .5636 .2570 .2994 .5747 .4600 .3170 91 ALA 91 -1.0292 999.9900 999.9900 999.9900 -.2278 -.6285 -.4430 .6239 .1794 -.2690 92 MET 92 -.2651 .8879 999.9900 .9587 -1.9874 -.1015 .4463 .3311 .3791 .0619 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 .2989 -1.2004 .1664 .6127 .4267 -.4054 94 THR 94 .4874 999.9900 1.1473 999.9900 .9813 .8720 .1334 .6321 .4243 .6763 95 PHE 95 -.2457 .3647 999.9900 999.9900 .8629 .3273 -1.3269 .3466 -.3507 .0003 96 MET 96 -.3206 .5321 999.9900 .9587 .4206 .3977 -.4956 .4881 .0782 .2639 97 PHE 97 -.2457 .5510 999.9900 999.9900 .7193 .3415 -2.0716 .2966 -.6901 -.1501 98 LEU 98 -1.2966 -2.7185 999.9900 999.9900 -.5333 -1.5161 -1.4735 .2081 -.4926 -1.1628 99 LYS 99 -.6960 .7568 999.9900 .8769 -.4892 .2651 -.2749 .4410 .1427 .2131 100 GLU 100 -1.2742 1.1195 999.9900 1.1588 .6899 .4235 .3761 .3759 .3759 .4076 101 GLY 101 .6263 999.9900 999.9900 999.9900 -1.2432 -.3084 .4002 .5494 .4831 .0832 102 LYS 102 -.2075 .7020 999.9900 .2495 .1791 .2345 .5424 .3647 .4387 .2971 103 ILE 103 -.4584 .6227 999.9900 999.9900 .7362 .3002 .4619 .6075 .5469 .3940 104 LEU 104 -2.8468 .5236 999.9900 999.9900 -.9806 -1.1012 -.2986 .5876 .2184 -.6029 105 ASP 105 -.6293 -3.1847 999.9900 999.9900 .6856 -1.0428 -.1527 .5771 .2730 -.5408 106 LYS 106 -.4160 -.2695 999.9900 .5131 .1791 .1040 .3130 .5231 .4356 .1937 107 VAL 107 .5686 999.9900 .7395 999.9900 .1768 .4950 .2912 .5148 .4216 .4582 108 VAL 108 .3116 999.9900 -1.0788 999.9900 -.6089 -.4587 .0531 .5446 .3398 -.1557 109 GLY 109 -1.2283 999.9900 999.9900 999.9900 -.7584 -.9934 .1205 .5084 .3360 -.3395 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -1.0083 -1.2291 -.4550 .3883 .0369 -.6312 111 LYS 111 -.1919 .2165 999.9900 -.4035 .7872 .0010 -.3199 .0442 -.1075 -.0387 112 LYS 112 1.0838 1.2989 999.9900 .8261 .5850 .9240 -.0716 .4327 .2226 .7116 113 ASP 113 1.0815 -1.2611 999.9900 999.9900 .8104 .2103 .4953 .3843 .4305 .3021 114 GLU 114 .6833 -.2267 999.9900 -1.0323 .7566 .0452 .6283 .6141 .6200 .2372 115 LEU 115 .9913 .3099 999.9900 999.9900 .0933 .4648 .2492 .5404 .4191 .4368 116 GLN 116 .7451 .1167 999.9900 1.3059 .6605 .7070 .3310 .5511 .4594 .6184 117 SER 117 .8760 999.9900 -.0289 999.9900 -.0193 .2759 .5312 .4986 .5122 .3715 118 THR 118 .7717 999.9900 .4804 999.9900 -.1848 .3558 .3961 .5690 .4970 .4065 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .5300 .5063 .4748 .6151 .5566 .5218 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.6283 .0859 .6121 .6626 .6416 .3616 121 LYS 121 .9451 .8596 999.9900 .9443 .5595 .8506 .2561 .1164 .1746 .6608 122 HIS 122 .2028 .5385 999.9900 999.9900 .1122 .2845 .4331 .6315 .5489 .3836 123 LEU 123 -2.4740 -1.5262 999.9900 999.9900 -.7775 -1.5925 -1.0678 .4527 -.1809 -1.0786 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.3293 .2317 -.0087 -.0488 Means: -.1701 -.1943 .1875 .4953 .0788 .0027 .0580 .4316 .2755 .0961 2.00 refined_7