1 MET 1 999.9900 -1.7864 999.9900 .9587 .0476 -.2600 .2859 .5557 .4330 .0123 2 GLY 2 -.6797 999.9900 999.9900 999.9900 .3466 -.1666 -.4391 .6614 .1723 -.0277 3 HIS 3 -1.1973 .1724 999.9900 999.9900 .1122 -.3042 -.4398 .5310 .1265 -.1643 4 HIS 4 -.1009 -.1263 999.9900 999.9900 .2322 .0017 .2219 .5667 .4230 .1587 5 HIS 5 -3.0884 .2436 999.9900 999.9900 .1122 -.9109 .1943 .5508 .4022 -.3975 6 HIS 6 -.4783 -2.0147 999.9900 999.9900 .2322 -.7536 .4628 .4584 .4602 -.2679 7 HIS 7 -.1228 -.7214 999.9900 999.9900 .5967 -.0825 -.5167 .3416 -.0161 -.0845 8 HIS 8 -.1922 -.1263 999.9900 999.9900 -.3908 -.2364 .3791 .3716 .3747 .0083 9 LEU 9 -1.7747 -1.4036 999.9900 999.9900 -1.8015 -1.6599 -.0445 .1394 .0628 -.9770 10 GLU 10 -2.1524 -2.8418 999.9900 -1.0323 -.6780 -1.6761 .2396 .5687 .4316 -.9827 11 MET 11 -2.6662 1.0862 999.9900 .9587 .7725 .0378 -.0628 -.2486 -.1712 -.0267 12 ALA 12 -2.8370 999.9900 999.9900 999.9900 -.3587 -1.5978 .4891 .3163 .3883 -.5976 13 SER 13 -3.7598 999.9900 -.7153 999.9900 .3425 -1.3776 .2502 .1738 .2056 -.7417 14 GLU 14 -.7937 .7809 999.9900 -1.0323 .0339 -.2528 .1360 -.7993 -.4096 -.2791 15 GLU 15 -3.2255 -1.4588 999.9900 -1.0323 -1.8950 -1.9029 .0000 .0223 .0130 -1.2649 16 GLY 16 .1996 999.9900 999.9900 999.9900 -.1733 .0131 -.0568 .5552 .2832 .1312 17 GLN 17 -.3034 -.4838 999.9900 1.3059 .9038 .3556 -2.1580 .3736 -.6813 -.0603 18 VAL 18 .1037 999.9900 -.2457 999.9900 .7394 .1991 .1250 .1273 .1263 .1699 19 ILE 19 -.3198 -2.2551 999.9900 999.9900 .7362 -.6129 -.4599 -.1669 -.2890 -.4931 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .6708 -.3896 -.1942 .6534 .3003 -.0800 21 CYS 21 .2247 999.9900 .1296 999.9900 .0994 .1512 -.6174 .5589 .0688 .0790 22 HIS 22 -.3815 .6809 999.9900 999.9900 .4328 .2441 .3444 .5003 .4353 .3154 23 THR 23 .1631 999.9900 .2916 999.9900 -.5087 -.0180 .3652 .4885 .4371 .1599 24 VAL 24 -.2793 999.9900 -.5532 999.9900 .2144 -.2060 .3134 .2193 .2585 -.0171 25 GLU 25 .7157 .7809 999.9900 -1.0323 .4526 .2292 .5922 -.0031 .2449 .2510 26 THR 26 .9379 999.9900 .4804 999.9900 .4476 .6220 .6060 .5947 .5994 .6133 27 TRP 27 .3500 .6993 999.9900 999.9900 -.1614 .2960 .6219 .3982 .4914 .3816 28 ASN 28 1.3908 .2165 999.9900 999.9900 .5588 .7221 .4222 .5980 .5248 .6373 29 GLU 29 .8733 .8034 999.9900 -1.0323 1.0761 .4301 .5516 .5136 .5295 .4643 30 GLN 30 1.2265 .4956 999.9900 1.3059 .2680 .8240 -.2151 .6239 .2743 .6175 31 LEU 31 .6296 .8847 999.9900 999.9900 .0933 .5359 -.5690 .5839 .1035 .3245 32 GLN 32 1.0064 .6816 999.9900 1.3059 .6605 .9136 .6121 .6735 .6479 .8233 33 LYS 33 .8536 -.2970 999.9900 .8416 .2547 .4989 .4863 .6487 .5810 .5185 34 ALA 34 .9879 999.9900 999.9900 999.9900 .2908 .6393 .6569 .6665 .6625 .6505 35 ASN 35 1.1272 .3778 999.9900 999.9900 .4840 .6630 .1976 .0945 .1375 .4562 36 GLU 36 .8604 .7809 999.9900 .3501 -.1867 .4512 .1457 .4240 .3080 .3957 37 SER 37 .1093 999.9900 -.0289 999.9900 .4364 .1723 -.0319 .5789 .3244 .2128 38 LYS 38 -1.0228 1.1776 999.9900 1.1899 -1.0384 .2992 .2206 .5001 .3836 .3167 39 THR 39 -.1996 999.9900 -.8810 999.9900 .5490 -.1772 -.8567 .6097 -.0013 -.1557 40 LEU 40 -.1479 -1.4036 999.9900 999.9900 -.2242 -.5919 -.5774 .2368 -.1025 -.4233 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .4989 -.1678 -.4711 .3650 .0166 -.1219 42 VAL 42 .3116 999.9900 -1.0788 999.9900 -.6089 -.4587 .1546 .5510 .3858 -.1341 43 VAL 43 .4158 999.9900 .3968 999.9900 -.2503 .1874 .3758 .5755 .4923 .3027 44 ASP 44 -.3726 -1.7105 999.9900 999.9900 -1.8780 -1.3203 .4408 .3913 .4119 -.6258 45 PHE 45 -.2255 .1033 999.9900 999.9900 .0736 -.0162 -.5300 .1920 -.1089 -.0773 46 THR 46 -1.0935 999.9900 -.2947 999.9900 .2932 -.3650 .0720 .5016 .3226 -.1043 47 ALA 47 -.7246 999.9900 999.9900 999.9900 -.3130 -.5188 .4882 .5537 .5264 .0011 48 SER 48 .6980 999.9900 -.7153 999.9900 .6705 .2177 .6165 .6415 .6311 .3822 49 TRP 49 -.6038 -.3018 999.9900 999.9900 -.1614 -.3557 .1649 .5684 .4003 -.0668 50 CYS 50 .2570 -.7874 999.9900 .2382 -.3261 -.1546 .4381 .5540 .5057 .0623 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .8277 -1.3294 .2859 .1306 .1996 -.5606 52 PRO 52 .6171 999.9900 999.9900 999.9900 .7281 .6726 .2778 .3898 .3431 .5032 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .5249 -.0450 .2094 .4544 .3523 .0806 54 ARG 54 .1188 .8024 999.9900 .1593 .2455 .2971 .5336 .4623 .4920 .3545 55 PHE 55 .0766 .8308 999.9900 999.9900 -.1944 .2377 .4145 .4593 .4406 .3174 56 ILE 56 -1.4952 -1.0280 999.9900 999.9900 -2.1444 -1.5559 .2764 .6578 .4989 -.7467 57 ALA 57 .6648 999.9900 999.9900 999.9900 .7881 .7264 -.6933 -.4210 -.5344 .0846 58 PRO 58 .6171 999.9900 999.9900 999.9900 .8563 .7367 .3337 .5453 .4572 .5881 59 PHE 59 .8041 .3192 999.9900 999.9900 .9272 .6835 .5581 .6321 .6012 .6481 60 PHE 60 .6090 .5902 999.9900 999.9900 .2815 .4935 .6357 .5297 .5738 .5292 61 ALA 61 .8001 999.9900 999.9900 999.9900 .2908 .5454 .6419 .6948 .6728 .6069 62 ASP 62 .9921 -.2599 999.9900 999.9900 -.7687 -.0122 -.6328 .4475 -.0026 -.0444 63 LEU 63 .8786 .8847 999.9900 999.9900 .4504 .7379 .2578 .4966 .3971 .5936 64 ALA 64 .5799 999.9900 999.9900 999.9900 .9520 .7660 .5286 .6553 .6025 .6790 65 LYS 65 .0670 .8340 999.9900 .9587 -.2707 .5096 .4970 .6039 .5594 .5212 66 LYS 66 .6780 .7597 999.9900 .4405 .8457 .6329 .5178 .6038 .5680 .6123 67 LEU 67 -2.0617 .8710 999.9900 999.9900 .7348 -.1520 .2599 .5593 .4345 .0727 68 PRO 68 .0709 999.9900 999.9900 999.9900 .2426 .1568 .4482 .6434 .5621 .3513 69 ASN 69 .3246 .3924 999.9900 999.9900 .7518 .4896 .2476 .6034 .4551 .4640 70 VAL 70 .4158 999.9900 .5873 999.9900 -.2503 .2509 .3951 .6419 .5391 .3580 71 LEU 71 -.5127 -1.1113 999.9900 999.9900 .5293 -.3649 -.4440 .6202 .1768 -.1837 72 PHE 72 .0490 -.8691 999.9900 999.9900 -.0075 -.2759 -1.3068 .5136 -.2449 -.3242 73 LEU 73 -.6392 .6031 999.9900 999.9900 -.9806 -.3389 -.7307 .5237 .0010 -.2447 74 LYS 74 -.1665 -2.9005 999.9900 1.2577 .5062 -.0091 -.2606 .2968 .0646 -.0013 75 VAL 75 .4158 999.9900 .9747 999.9900 -.3121 .3595 -.1225 .5923 .2945 .3097 76 ASP 76 -.1930 -.2599 999.9900 999.9900 .2216 -.0771 -.1685 .5840 .2704 .0368 77 THR 77 -.3004 999.9900 -.8810 999.9900 -.1184 -.4333 .1438 .2151 .1854 -.1882 78 ASP 78 -.2299 -.3515 999.9900 999.9900 -.6624 -.4146 .0955 .3292 .2318 -.1638 79 GLU 79 -.2011 1.0212 999.9900 -1.0323 .0814 -.0327 .0933 .5260 .3457 .0814 80 LEU 80 -2.3851 -1.1113 999.9900 999.9900 .4774 -1.0063 .2132 .4941 .3771 -.4623 81 LYS 81 1.0429 -1.5020 999.9900 .3240 .7872 .1952 .0479 -.3499 -.1842 .0963 82 SER 82 1.1864 999.9900 -.0289 999.9900 .8922 .6832 .6567 .5989 .6230 .6611 83 VAL 83 .7260 999.9900 .4980 999.9900 .4426 .5555 .5849 .6438 .6193 .5791 84 ALA 84 .8001 999.9900 999.9900 999.9900 .0817 .4409 .5734 .6928 .6431 .5370 85 SER 85 .8651 999.9900 -.0289 999.9900 .6931 .5098 .4991 .6376 .5799 .5332 86 ASP 86 1.3227 -.2599 999.9900 999.9900 -.6624 .1335 .6126 .6299 .6227 .3286 87 TRP 87 -.9742 .5766 999.9900 999.9900 1.0323 .2116 .6529 .5773 .6088 .3730 88 ALA 88 -3.0686 999.9900 999.9900 999.9900 .0520 -1.5083 .3335 .0646 .1766 -.6546 89 ILE 89 -.8627 -.0177 999.9900 999.9900 .4509 -.1432 .3972 .5698 .4979 .1075 90 GLN 90 -.8581 -.6527 999.9900 1.3059 -.7286 -.2334 .3855 .5566 .4853 .0014 91 ALA 91 -.7739 999.9900 999.9900 999.9900 .7881 .0071 -.3436 .6947 .2621 .0913 92 MET 92 -.3657 -2.5481 999.9900 .9587 -1.9874 -.9856 -.6025 .4317 .0008 -.6856 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 .1827 -1.2584 -.8856 .6363 .0022 -.6915 94 THR 94 .4909 999.9900 .8779 999.9900 .1092 .4927 -.5935 .5593 .0790 .2888 95 PHE 95 -.2457 .8396 999.9900 999.9900 .0736 .2225 -2.3590 .4613 -.7138 -.2460 96 MET 96 -.3206 .5321 999.9900 1.7963 .9122 .7300 -1.0617 .5335 -.1311 .3986 97 PHE 97 -.2457 .1608 999.9900 999.9900 .4513 .1221 -3.3759 .3152 -1.2227 -.5388 98 LEU 98 -1.2649 -3.3760 999.9900 999.9900 .4774 -1.3878 -2.8905 .1979 -1.0889 -1.3712 99 LYS 99 -.1919 .8340 999.9900 .3240 -.5755 .1429 -.3712 .1553 -.0641 .0713 100 GLU 100 -1.7894 1.1195 999.9900 .3501 -1.0906 -.3526 -.0559 -.1338 -.1013 -.2667 101 GLY 101 .6263 999.9900 999.9900 999.9900 -.3452 .1406 .5342 .6839 .6173 .3748 102 LYS 102 -.2858 .4914 999.9900 .7184 -1.6664 -.0048 .4861 .2278 .3354 .0986 103 ILE 103 -.8418 .6227 999.9900 999.9900 .4912 .0907 .5354 .6475 .6008 .2910 104 LEU 104 -3.3085 .8847 999.9900 999.9900 .1683 -.7518 .0754 .6977 .4384 -.2965 105 ASP 105 -.6293 -2.0928 999.9900 999.9900 -.1878 -.9700 -.4628 .4789 .0865 -.5788 106 LYS 106 -.4760 -1.8181 999.9900 .4405 -.0430 -.2912 -.3448 .3336 .0509 -.2096 107 VAL 107 .4077 999.9900 .1416 999.9900 .5521 .3671 -.3716 .4395 .1015 .2338 108 VAL 108 -.1306 999.9900 -1.0788 999.9900 .5258 -.2278 -.2443 .4125 .1388 -.1031 109 GLY 109 -.6797 999.9900 999.9900 999.9900 .4101 -.1348 .0513 .5563 .3318 .0845 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -.6283 -1.0391 -.3579 .6035 .2029 -.4582 111 LYS 111 -.4529 -1.6955 999.9900 -.0770 .0525 -.4500 -1.6520 .1193 -.6187 -.5404 112 LYS 112 .6751 .7597 999.9900 .1140 .3573 .4040 .0886 .5158 .3378 .3749 113 ASP 113 .6354 -.5059 999.9900 999.9900 .0868 .0721 .6452 .6629 .6555 .3048 114 GLU 114 .8733 .7809 999.9900 -1.0323 .0339 .1639 .4760 .5796 .5364 .2852 115 LEU 115 .9913 .3099 999.9900 999.9900 .5787 .6266 .2050 .4795 .3652 .5129 116 GLN 116 1.0064 .5350 999.9900 1.3059 .7898 .9093 .4722 .5356 .5092 .7741 117 SER 117 1.1864 999.9900 .3727 999.9900 .6705 .7432 .4447 .6521 .5657 .6653 118 THR 118 .7717 999.9900 .2916 999.9900 .2056 .4230 .2597 .5280 .4162 .4113 119 ILE 119 .6852 .6227 999.9900 999.9900 .7362 .6814 .3571 .6004 .4990 .6003 120 ALA 120 .8001 999.9900 999.9900 999.9900 .3365 .5683 .4724 .6173 .5569 .5566 121 LYS 121 1.0429 .8596 999.9900 .4405 .7460 .7059 .1195 .2014 .1673 .5501 122 HIS 122 -.4125 1.1349 999.9900 999.9900 .4328 .3850 .3987 .5133 .4655 .4134 123 LEU 123 -.1836 -2.3037 999.9900 999.9900 .5293 -.6527 -.4552 .0458 -.1629 -.4735 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .2214 .3496 .2946 .2855 Means: -.2039 -.1981 -.1070 .4221 .1264 -.0202 .0076 .4396 .2591 .0745 2.00 refined_6