1 MET 1 999.9900 1.0862 999.9900 2.6340 .0476 1.2559 .5450 .5970 .5734 .9819 2 GLY 2 -2.6716 999.9900 999.9900 999.9900 -.0631 -1.3673 -.3779 .6472 .1916 -.6163 3 HIS 3 -.2950 -.2312 999.9900 999.9900 .6686 .0475 .2207 .6208 .4541 .1968 4 HIS 4 -.3228 -1.1713 999.9900 999.9900 .5185 -.3252 -.3966 .4931 .1224 -.1758 5 HIS 5 -2.1861 -.8163 999.9900 999.9900 .6686 -.7779 -.3820 .4860 .1244 -.4459 6 HIS 6 -.7145 -.0777 999.9900 999.9900 -.3908 -.3943 .1964 .5400 .3968 -.0893 7 HIS 7 -3.0884 1.1349 999.9900 999.9900 -.6493 -.8676 .1956 .2377 .2201 -.4339 8 HIS 8 -3.0884 -.7214 999.9900 999.9900 -1.0138 -1.6078 .0364 -.2102 -.1074 -.9995 9 LEU 9 -1.4617 -1.4996 999.9900 999.9900 -1.8015 -1.5876 -.9847 -.0796 -.4567 -1.1654 10 GLU 10 -2.8104 .7809 999.9900 -1.0323 .4526 -.6523 -2.2789 .4943 -.6612 -.7323 11 MET 11 -2.6662 -.5441 999.9900 .9587 .3104 -.4853 -.3856 .4629 .1094 -.3106 12 ALA 12 -.8335 999.9900 999.9900 999.9900 -.4068 -.6202 -.2356 .5563 .2263 -.2299 13 SER 13 -.4678 999.9900 -.7153 999.9900 .2374 -.3153 -.3146 .2224 -.0013 -.2076 14 GLU 14 -3.2255 .8225 999.9900 -1.0323 -.1867 -.9055 .4897 .3853 .4288 -.4578 15 GLU 15 -3.2255 -.6497 999.9900 -1.0323 .7127 -1.0487 .3146 .2333 .2672 -.6078 16 GLY 16 .7683 999.9900 999.9900 999.9900 .2296 .4990 .2730 .6264 .4693 .4743 17 GLN 17 -.5591 -.2368 999.9900 1.3059 .1963 .1766 -1.1117 .4814 -.1824 .0127 18 VAL 18 .0815 999.9900 -1.0788 999.9900 -.1376 -.3783 .2143 -.0896 .0370 -.2020 19 ILE 19 -.3198 -2.2551 999.9900 999.9900 .7362 -.6129 .0677 .3646 .2409 -.2813 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 -.0105 -.7302 .2046 .6610 .4708 -.1487 21 CYS 21 .0411 999.9900 .1296 999.9900 .2612 .1440 -.9573 .6411 -.0249 .0231 22 HIS 22 -.4447 .2086 999.9900 999.9900 -.6493 -.2951 .5398 .6200 .5866 .0549 23 THR 23 .3976 999.9900 .4804 999.9900 .1092 .3291 .3408 .6653 .5301 .3986 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .0545 -.4345 -.3467 .3300 .0481 -.2640 25 GLU 25 .7157 .0891 999.9900 -1.0323 .2491 .0054 .1892 .5938 .4252 .1341 26 THR 26 .9379 999.9900 -.8810 999.9900 .4476 .1682 .6711 .6238 .6435 .3599 27 TRP 27 .3500 .3450 999.9900 999.9900 .4467 .3805 .6146 .5827 .5960 .4678 28 ASN 28 1.3908 .3778 999.9900 999.9900 .3127 .6938 .7056 .6754 .6880 .6924 29 GLU 29 .7157 .7809 999.9900 -1.0323 .0814 .1364 .6417 .6407 .6411 .3047 30 GLN 30 1.2265 .4660 999.9900 1.3059 .5113 .8774 -.4398 .5718 .1503 .6069 31 LEU 31 1.1349 .8847 999.9900 999.9900 -.0758 .6479 -1.1171 .6646 -.0778 .2983 32 GLN 32 1.2265 .6816 999.9900 1.3059 .3348 .8872 .4903 .6481 .5824 .7812 33 LYS 33 1.2214 .7568 999.9900 .7677 .7669 .8561 .6114 .6412 .6288 .7904 34 ALA 34 .9879 999.9900 999.9900 999.9900 .8416 .9148 .4648 .6892 .5957 .7459 35 ASN 35 .2867 .3778 999.9900 999.9900 .3127 .3257 .3345 .1876 .2488 .2998 36 GLU 36 1.0761 .7809 999.9900 -1.0323 .1264 .2378 .3148 .4499 .3936 .2859 37 SER 37 -.0963 999.9900 -.7153 999.9900 .1597 -.2173 .0621 .5520 .3479 -.0076 38 LYS 38 -.9887 1.0637 999.9900 .9443 .0525 .4032 .2965 .3581 .3324 .3815 39 THR 39 -.6474 999.9900 -.8810 999.9900 .6112 -.3057 -1.5780 .4244 -.4099 -.4142 40 LEU 40 -.1836 .3419 999.9900 999.9900 -1.2350 -.3589 .1548 .1335 .1424 -.1577 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .3827 -.2065 .1543 .4304 .3154 -.0070 42 VAL 42 .3758 999.9900 .4980 999.9900 -.6089 .0883 .1904 .6112 .4359 .2133 43 VAL 43 .5332 999.9900 .7395 999.9900 .5776 .6168 -.1557 .6034 .2871 .4596 44 ASP 44 -.1930 -1.3328 999.9900 999.9900 -1.8780 -1.1346 .5300 .0342 .2408 -.5679 45 PHE 45 -.4296 .8396 999.9900 999.9900 -1.2178 -.2693 -.1348 .3935 .1734 -.1098 46 THR 46 .0643 999.9900 .7650 999.9900 -.6102 .0730 .3868 .3572 .3696 .1926 47 ALA 47 -.8393 999.9900 999.9900 999.9900 .2428 -.2983 .1990 .6099 .4387 .0531 48 SER 48 .6370 999.9900 -.0289 999.9900 -.3096 .0995 .4641 .5198 .4966 .2565 49 TRP 49 -.6038 -.3018 999.9900 999.9900 .2792 -.2088 .5205 .2900 .3860 .0368 50 CYS 50 .3472 -.7874 999.9900 .2382 -1.7809 -.4957 .3941 -.0887 .1124 -.2796 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .6890 -.1765 -.3971 -.3042 -.3455 -.2636 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4496 .5334 .0981 .3039 .2181 .3672 53 CYS 53 1.3086 -1.2586 999.9900 .2382 1.0610 .3373 .2623 .2181 .2365 .3049 54 ARG 54 .8469 .8024 999.9900 .1593 .7064 .5349 .4597 .5240 .4972 .5226 55 PHE 55 .6090 .8308 999.9900 999.9900 -2.2412 -.2671 .4592 .6451 .5676 .0606 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .4089 -.6418 .3620 .5881 .4939 -.1950 57 ALA 57 .0506 999.9900 999.9900 999.9900 .9520 .5013 -.3907 -.2420 -.3040 .0925 58 PRO 58 .4698 999.9900 999.9900 999.9900 .4021 .4359 .6046 .5927 .5977 .5173 59 PHE 59 .8041 .5902 999.9900 999.9900 .5495 .6479 .5914 .6131 .6040 .6296 60 PHE 60 .7405 .4845 999.9900 999.9900 -.0075 .4059 .6679 .5965 .6263 .4964 61 ALA 61 .8001 999.9900 999.9900 999.9900 .3365 .5683 .6516 .6866 .6720 .6187 62 ASP 62 .6354 -.2599 999.9900 999.9900 -.4783 -.0343 -.0362 .3427 .1848 .0407 63 LEU 63 .8786 .8847 999.9900 999.9900 .5787 .7807 .4767 .3836 .4224 .6405 64 ALA 64 .9879 999.9900 999.9900 999.9900 .3365 .6622 .4603 .6515 .5718 .6090 65 LYS 65 .0670 -2.4344 999.9900 -.0397 .0525 -.4789 .2697 .2937 .2837 -.2616 66 LYS 66 1.2214 -2.9005 999.9900 .1140 .6340 -.1634 .0353 .3469 .2170 -.0621 67 LEU 67 -1.5047 .9108 999.9900 999.9900 -.3982 -.3307 .3986 .5521 .4882 -.0083 68 PRO 68 -.1156 999.9900 999.9900 999.9900 -.6674 -.3915 .5191 .5555 .5404 .0729 69 ASN 69 .5247 -.8859 999.9900 999.9900 .5588 .0659 .2997 .4594 .3928 .1913 70 VAL 70 .3372 999.9900 -.0276 999.9900 .6503 .3200 .1665 .5263 .3764 .3306 71 LEU 71 -.1775 -1.9410 999.9900 999.9900 .2713 -.6157 .0989 .2731 .2005 -.2950 72 PHE 72 .1161 .0765 999.9900 999.9900 .8956 .3627 .3535 .5093 .4444 .3902 73 LEU 73 -.4552 -1.8410 999.9900 999.9900 -.7775 -1.0246 .4849 .2914 .3720 -.4595 74 LYS 74 -.6050 -.2562 999.9900 -.0397 .8457 -.0190 -1.1963 .4346 -.2449 -.1224 75 VAL 75 .4077 999.9900 .8662 999.9900 .2505 .5081 -.2837 .6102 .2377 .3702 76 ASP 76 -.3017 -1.1062 999.9900 999.9900 -.7687 -.7256 -.9263 .3799 -.1644 -.5446 77 THR 77 .1314 999.9900 .4804 999.9900 -1.1761 -.1881 .3418 .2515 .2891 .0058 78 ASP 78 -.2299 -.2599 999.9900 999.9900 -.3226 -.2708 .4434 .2223 .3144 -.0293 79 GLU 79 .1185 .6194 999.9900 -1.0323 .3223 .0070 .0140 .3721 .2229 .0690 80 LEU 80 -3.7702 .8847 999.9900 999.9900 .3346 -.8503 -1.5633 .3041 -.4740 -.7620 81 LYS 81 .6780 .0381 999.9900 .1731 .8827 .3890 .4020 .6133 .5253 .4229 82 SER 82 .5030 999.9900 -.7153 999.9900 .5991 .1289 .3324 .4630 .4086 .2364 83 VAL 83 .9834 999.9900 .7395 999.9900 .7810 .8346 .5694 .6138 .5953 .7374 84 ALA 84 .9879 999.9900 999.9900 999.9900 .8152 .9016 .4833 .6839 .6003 .7426 85 SER 85 .8760 999.9900 .8786 999.9900 .2374 .6640 .3923 .6044 .5160 .5977 86 ASP 86 1.3227 -1.3328 999.9900 999.9900 .5121 .1674 .4665 .6178 .5547 .3173 87 TRP 87 -.9742 .5766 999.9900 999.9900 .2792 -.0395 .6615 .5357 .5882 .2158 88 ALA 88 -3.0686 999.9900 999.9900 999.9900 .4419 -1.3133 .4685 .1067 .2574 -.5129 89 ILE 89 -1.5964 -.0414 999.9900 999.9900 -.4906 -.7095 .0645 .5136 .3265 -.3101 90 GLN 90 -.6030 .6816 999.9900 1.3059 .1963 .3952 .3694 .5939 .5004 .4240 91 ALA 91 -.9131 999.9900 999.9900 999.9900 -2.1366 -1.5248 -.1256 .6012 .2984 -.6435 92 MET 92 -.3657 .6585 999.9900 .9587 -1.9874 -.1840 .5603 .3645 .4461 .0315 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .1187 -.4875 -.4224 .6365 .1953 -.1902 94 THR 94 .4909 999.9900 1.0667 999.9900 .4476 .6684 -.3725 .6185 .2056 .4502 95 PHE 95 -.2457 .1608 999.9900 999.9900 .7573 .2241 -1.0687 .5418 -.1292 .0291 96 MET 96 -.3206 .5321 999.9900 .9587 .3104 .3702 -.8279 .5228 -.0400 .1959 97 PHE 97 -.2457 .5510 999.9900 999.9900 .0736 .1263 -2.5509 .3636 -.8508 -.3617 98 LEU 98 -1.2649 -3.3760 999.9900 999.9900 -.8739 -1.8383 -2.0747 .2013 -.7470 -1.4776 99 LYS 99 -.4529 .4325 999.9900 .8416 .6340 .4594 -.3015 .5012 .1667 .3566 100 GLU 100 -1.4945 .6231 999.9900 .3501 -1.0906 -.4030 .4303 .1512 .2675 -.1717 101 GLY 101 .8709 999.9900 999.9900 999.9900 -.8367 .0171 .4244 .5363 .4866 .2487 102 LYS 102 -.3543 -1.6955 999.9900 .9443 -.6710 -.1665 .2299 -.0735 .0529 -.0966 103 ILE 103 -.4584 .6227 999.9900 999.9900 .5300 .2314 .6266 .6733 .6539 .3989 104 LEU 104 -2.5767 .5236 999.9900 999.9900 -.9806 -1.0112 .0402 .6528 .3976 -.4681 105 ASP 105 -.9091 -1.0518 999.9900 999.9900 -2.9873 -1.6494 -3.1003 .3338 -1.0971 -1.5429 106 LYS 106 -1.0774 -2.4344 999.9900 -.4035 -.2707 -.9179 -.6215 -.1901 -.3699 -.7716 107 VAL 107 .4077 999.9900 .5873 999.9900 .5258 .5069 .0882 .5397 .3516 .4297 108 VAL 108 -.1817 999.9900 -1.0788 999.9900 .7810 -.1598 .0200 .5860 .3502 .0253 109 GLY 109 -1.0150 999.9900 999.9900 999.9900 .8277 -.0936 .2860 .5347 .4242 .1584 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 .4999 -.5107 -.5120 .3949 .0170 -.2846 111 LYS 111 -.9887 .9683 999.9900 -.4035 -.6710 -.2997 -.7323 .3065 -.1263 -.2749 112 LYS 112 .6780 .7597 999.9900 -.0770 .7669 .4101 .2843 .6050 .4714 .4200 113 ASP 113 .6354 -.5059 999.9900 999.9900 .1786 .1027 .5192 .6647 .6041 .2984 114 GLU 114 .6833 .8034 999.9900 -1.0323 .6424 .2742 .6062 .4142 .4942 .3529 115 LEU 115 .8182 .3099 999.9900 999.9900 .9730 .7004 .2119 .5753 .4239 .5777 116 GLN 116 1.2265 1.1250 999.9900 1.3059 .3348 .9980 .5491 .6572 .6122 .8664 117 SER 117 .8651 999.9900 -.0289 999.9900 -.0193 .2723 .3970 .6165 .5250 .3661 118 THR 118 .7717 999.9900 .7650 999.9900 .4476 .6614 .3020 .5768 .4623 .5726 119 ILE 119 .3698 -.0177 999.9900 999.9900 .7362 .3628 .5411 .5824 .5652 .4423 120 ALA 120 .8001 999.9900 999.9900 999.9900 .0212 .4107 .5755 .6537 .6211 .5126 121 LYS 121 .9451 .8596 999.9900 -.0770 .6340 .4570 .2698 .1002 .1709 .3793 122 HIS 122 .2879 .5385 999.9900 999.9900 .1122 .3128 .5273 .4390 .4758 .3810 123 LEU 123 -1.4828 -1.6805 999.9900 999.9900 .6258 -.8458 -.0488 .6780 .3752 -.3816 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .4160 .5888 .5147 .5024 Means: -.2077 -.1060 -.0130 .2264 .0494 -.0443 .0302 .4471 .2729 .0654 2.00 refined_12