1 MET 1 999.9900 .8879 999.9900 .9587 .6113 .8193 .1938 .5951 .4127 .6494 2 GLY 2 -3.4864 999.9900 999.9900 999.9900 -.0291 -1.7577 -.3149 .6156 .2020 -.8037 3 HIS 3 -.2950 .6586 999.9900 999.9900 .2322 .1986 .3188 .6746 .5263 .3178 4 HIS 4 -.1684 .4588 999.9900 999.9900 .5185 .2696 -.1409 .3970 .1729 .2130 5 HIS 5 -.9818 -.5551 999.9900 999.9900 -.1902 -.5757 .0704 -.0311 .0112 -.3376 6 HIS 6 -1.3805 .8624 999.9900 999.9900 -.1902 -.2361 .3859 .5362 .4736 .0428 7 HIS 7 -1.9498 -.9211 999.9900 999.9900 .4328 -.8127 -.0901 -.2263 -.1696 -.5509 8 HIS 8 -.8113 .2436 999.9900 999.9900 -1.6368 -.7348 -1.0738 -.3593 -.6570 -.7275 9 LEU 9 -.9033 -1.9410 999.9900 999.9900 -1.2350 -1.3597 -.8057 .3059 -.1573 -.9158 10 GLU 10 -.4795 .6231 999.9900 -1.0323 .6424 -.0616 -.4637 -.3780 -.4138 -.1814 11 MET 11 -.7108 .5321 999.9900 .9587 .7725 .3881 .5530 .1957 .3446 .3835 12 ALA 12 -2.0946 999.9900 999.9900 999.9900 .8416 -.6265 .0253 .4777 .2892 -.1875 13 SER 13 -1.2373 999.9900 .3727 999.9900 .5991 -.0885 -.0150 .0527 .0245 -.0456 14 GLU 14 .1025 -.4402 999.9900 -1.0323 .0814 -.3221 .1634 .6069 .4221 -.0864 15 GLU 15 -2.3953 .6194 999.9900 -1.0323 -.7952 -.9008 -.0978 .1306 .0354 -.5951 16 GLY 16 .6263 999.9900 999.9900 999.9900 -.0631 .2816 .3158 .3925 .3584 .3179 17 GLN 17 -.2568 -2.6982 999.9900 1.3059 .5636 -.2714 -3.5402 -.5411 -1.7907 -.8611 18 VAL 18 .4158 999.9900 .7395 999.9900 .6734 .6096 -.0485 .1308 .0561 .3822 19 ILE 19 -.4647 -.0177 999.9900 999.9900 1.0081 .1752 -.1298 .4793 .2255 .1750 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .6550 -.3974 -.4811 .6512 .1794 -.1562 21 CYS 21 -.0920 999.9900 .1296 999.9900 -.6280 -.1968 -1.5085 .6076 -.2741 -.2983 22 HIS 22 .0380 .6809 999.9900 999.9900 .1122 .2770 .5520 .5363 .5429 .3839 23 THR 23 -.5707 999.9900 -.8810 999.9900 .9813 -.1568 -.2030 .4008 .1492 -.0545 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .8778 -.1601 .4871 .5186 .5055 .1051 25 GLU 25 .1885 -2.8418 999.9900 .3501 1.0761 -.3068 .3830 .1004 .2182 -.1239 26 THR 26 1.2375 999.9900 -.8810 999.9900 .9813 .4459 .2578 .2657 .2624 .3723 27 TRP 27 .3015 -.3628 999.9900 999.9900 -.9146 -.3253 .1698 .1148 .1377 -.1383 28 ASN 28 1.0488 .3778 999.9900 999.9900 .1585 .5283 .6681 .6728 .6709 .5852 29 GLU 29 .7157 -.2267 999.9900 -1.0323 .6424 .0248 .4700 .6236 .5596 .1988 30 GLN 30 .9732 -2.6982 999.9900 1.3059 .2680 -.0378 -.3082 .2559 .0209 -.0339 31 LEU 31 .9913 .8847 999.9900 999.9900 .0933 .6564 -.5906 .6878 .1551 .4133 32 GLN 32 1.0064 1.1250 999.9900 1.3059 .7055 1.0357 .5057 .6193 .5720 .8780 33 LYS 33 1.0838 -2.9005 999.9900 -.4035 .4783 -.4291 -.0526 .3525 .1837 -.2636 34 ALA 34 .8001 999.9900 999.9900 999.9900 .4617 .6309 .4719 .6965 .6030 .6076 35 ASN 35 -.1896 -.2034 999.9900 999.9900 .1585 -.0782 .4791 .2779 .3617 .1045 36 GLU 36 1.0761 .7809 999.9900 .3501 .2101 .6043 .4588 .5611 .5185 .5728 37 SER 37 -.3100 999.9900 -.0289 999.9900 -.4586 -.2658 .2708 .5721 .4466 .0091 38 LYS 38 -1.4130 1.1488 999.9900 .4778 .5595 .2502 -.6626 .3600 -.0661 .1355 39 THR 39 -.1996 999.9900 -.8810 999.9900 .5490 -.1772 -1.5107 .4934 -.3416 -.3098 40 LEU 40 -.1836 -1.4036 999.9900 999.9900 -1.5756 -1.0543 -.2276 .0467 -.0676 -.6687 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .2853 -.2390 .0713 .3641 .2421 -.0563 42 VAL 42 .5686 999.9900 .4980 999.9900 .3189 .4618 .1726 .5675 .4030 .4251 43 VAL 43 .5332 999.9900 .6672 999.9900 -.3121 .2961 .2960 .6526 .5040 .3674 44 ASP 44 -.0277 -.7152 999.9900 999.9900 -.6624 -.4684 .2833 .5719 .4516 -.1100 45 PHE 45 -.2560 .8396 999.9900 999.9900 -2.2412 -.5525 -1.2940 .3518 -.3340 -.5200 46 THR 46 -.5830 999.9900 -.8810 999.9900 -.0562 -.5067 -.3809 .3975 .0731 -.3007 47 ALA 47 -1.1160 999.9900 999.9900 999.9900 -.2278 -.6719 -.4680 .4196 .0498 -.3480 48 SER 48 .5661 999.9900 -.0289 999.9900 -.9994 -.1541 .4819 .4917 .4876 .1023 49 TRP 49 -1.1250 -.8273 999.9900 999.9900 .4467 -.5019 .4485 .1558 .2778 -.1803 50 CYS 50 .2570 -.1645 999.9900 .2382 -1.7809 -.3626 .4500 -.3571 -.0208 -.2262 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .5943 -.2238 .1602 -.2730 -.0805 -.1401 52 PRO 52 .6171 999.9900 999.9900 999.9900 .8563 .7367 .4451 .5092 .4825 .6069 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .0994 -.1514 -.0743 .3378 .1661 -.0570 54 ARG 54 .8354 .8024 999.9900 .1593 .6379 .5189 .3961 .3420 .3646 .4761 55 PHE 55 .6090 .7639 999.9900 999.9900 -.0962 .4255 .5422 .6008 .5764 .4839 56 ILE 56 -1.3445 -1.0280 999.9900 999.9900 .4509 -.6405 .2667 .6334 .4806 -.2043 57 ALA 57 .6648 999.9900 999.9900 999.9900 .6390 .6519 -.2211 -.1265 -.1659 .2391 58 PRO 58 .4523 999.9900 999.9900 999.9900 .6931 .5727 .2836 .5215 .4223 .4876 59 PHE 59 -.5116 -.1288 999.9900 999.9900 .4513 -.0630 .4302 .6135 .5371 .1709 60 PHE 60 .7405 .5902 999.9900 999.9900 .0736 .4681 .5764 .5648 .5696 .5091 61 ALA 61 .8001 999.9900 999.9900 999.9900 .3801 .5901 .6564 .6780 .6690 .6287 62 ASP 62 1.0815 -1.6521 999.9900 999.9900 -1.8780 -.8162 .1902 .4238 .3265 -.3669 63 LEU 63 .8182 -.8335 999.9900 999.9900 .7753 .2533 .2491 .4990 .3949 .3016 64 ALA 64 .8001 999.9900 999.9900 999.9900 .7881 .7941 .5103 .6821 .6105 .6951 65 LYS 65 .0670 .8596 999.9900 .9312 -1.0384 .3502 .4386 .6583 .5667 .4068 66 LYS 66 .0419 -1.5918 999.9900 -.4035 .7669 -.3180 .4278 .4463 .4386 -.1023 67 LEU 67 -1.4828 -1.6805 999.9900 999.9900 .7753 -.7960 .4202 .5062 .4704 -.2923 68 PRO 68 -1.7350 999.9900 999.9900 999.9900 .7281 -.5035 .5376 .5307 .5336 .0153 69 ASN 69 .0279 .3778 999.9900 999.9900 .6279 .3445 .4229 .5040 .4702 .3921 70 VAL 70 .1037 999.9900 .8055 999.9900 .8778 .5957 -.0758 .6179 .3289 .4658 71 LEU 71 -.0766 -1.8410 999.9900 999.9900 .3346 -.5277 .2197 -.0900 .0390 -.2907 72 PHE 72 .1097 .5589 999.9900 999.9900 .3416 .3367 .5539 .6147 .5894 .4358 73 LEU 73 -.5127 -1.4996 999.9900 999.9900 .7753 -.4123 .1241 .0540 .0832 -.2118 74 LYS 74 -.6960 .5334 999.9900 -.4035 -.5755 -.3090 -.2761 .4525 .1490 -.1955 75 VAL 75 .1158 999.9900 .5873 999.9900 -.7002 .0010 .4765 .6988 .6062 .2356 76 ASP 76 -.1054 -.5059 999.9900 999.9900 -.1878 -.2664 .4559 .5684 .5215 .0450 77 THR 77 .1314 999.9900 .0483 999.9900 .1092 .0963 .2877 .5538 .4429 .2261 78 ASP 78 .9343 -.5059 999.9900 999.9900 -1.0225 -.1980 .0876 .2194 .1645 -.0574 79 GLU 79 -1.7373 -.4584 999.9900 -1.0323 .7127 -.6288 .4013 .2507 .3135 -.3105 80 LEU 80 -1.8089 -1.5832 999.9900 999.9900 .6708 -.9071 -.1872 .6206 .2840 -.4576 81 LYS 81 .6780 1.2989 999.9900 1.6674 .7460 1.2115 .5673 .5993 .5859 1.0320 82 SER 82 1.1864 999.9900 -.7153 999.9900 .1994 .2235 .4459 .5669 .5165 .3366 83 VAL 83 1.0462 999.9900 1.0696 999.9900 .6025 .9061 .5878 .6500 .6241 .7912 84 ALA 84 .8241 999.9900 999.9900 999.9900 .9520 .8881 .3309 .6522 .5183 .6898 85 SER 85 .8760 999.9900 -.0289 999.9900 .0747 .3073 .5322 .6289 .5886 .4166 86 ASP 86 1.3227 -.4551 999.9900 999.9900 .6026 .4901 .4794 .5125 .4987 .4924 87 TRP 87 -1.1250 .5766 999.9900 999.9900 .4467 -.0339 .6612 .5763 .6117 .2272 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 .4999 -1.4823 .3842 .0131 .1677 -.6419 89 ILE 89 -1.5964 -.0414 999.9900 999.9900 .7045 -.3111 -.0319 .5783 .3240 -.0774 90 GLN 90 -.8581 -.5355 999.9900 1.3059 -.2736 -.0904 .4618 .6095 .5479 .1183 91 ALA 91 -1.2183 999.9900 999.9900 999.9900 .3801 -.4191 .1669 .6683 .4594 -.0007 92 MET 92 -.3657 -2.5481 999.9900 .9587 -1.9874 -.9856 .0370 .4578 .2825 -.5746 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 -.1050 -1.4023 -.4620 .6541 .1891 -.6531 94 THR 94 .4874 999.9900 .8779 999.9900 .4476 .6043 -.6177 .6169 .1025 .3624 95 PHE 95 -.2457 .1033 999.9900 999.9900 .8629 .2402 -1.8142 .4843 -.4734 -.1219 96 MET 96 -.3206 .5321 999.9900 2.6340 1.2917 1.0343 -1.2619 .5095 -.2286 .5641 97 PHE 97 -.2457 .5510 999.9900 999.9900 .2172 .1742 -3.0446 .3749 -1.0499 -.4295 98 LEU 98 -.7230 -2.9612 999.9900 999.9900 -.8739 -1.5194 -2.6579 .0219 -1.0947 -1.4388 99 LYS 99 -.6960 .7568 999.9900 .6315 -.5755 .1497 -.5820 .3110 -.0611 .0682 100 GLU 100 -1.2742 1.0525 999.9900 1.1588 .6424 .3949 .4050 .1737 .2701 .3597 101 GLY 101 .9055 999.9900 999.9900 999.9900 .3466 .6260 .5775 .4662 .5157 .5740 102 LYS 102 -.2858 -.2695 999.9900 .4411 -.4103 -.0167 .5132 .5333 .5249 .1376 103 ILE 103 -.4584 .6227 999.9900 999.9900 .1689 .1111 .5328 .6007 .5724 .2933 104 LEU 104 -2.1729 .8730 999.9900 999.9900 -.9806 -.7602 .1230 .6502 .4305 -.3015 105 ASP 105 -.6293 -1.7735 999.9900 999.9900 .2628 -.7133 -.8109 .5736 -.0033 -.4755 106 LYS 106 -.3223 -2.9005 999.9900 1.0822 .4783 -.1160 -.0609 .0761 .0190 -.0807 107 VAL 107 .4077 999.9900 .6672 999.9900 .1378 .4042 .2836 .6265 .4836 .4245 108 VAL 108 -.0288 999.9900 -.5532 999.9900 -.0858 -.2226 -.0298 .4601 .2559 -.0475 109 GLY 109 -.9159 999.9900 999.9900 999.9900 .8277 -.0441 .0233 .4655 .2690 .1002 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 .6390 -.4054 -1.0202 .3819 -.2023 -.3623 111 LYS 111 -.9887 1.1488 999.9900 .5368 -1.6664 -.0865 -.7790 .2859 -.1578 -.1322 112 LYS 112 1.0838 .8340 999.9900 1.2407 .3573 .9513 .4375 .5693 .5144 .8234 113 ASP 113 1.3227 -1.3328 999.9900 999.9900 .8336 .2745 .4639 .6809 .5905 .3937 114 GLU 114 .6833 -.3559 999.9900 -1.0323 .1264 -.1446 .6004 .6161 .6096 .1063 115 LEU 115 .9913 .3099 999.9900 999.9900 -.1723 .3763 .3062 .5541 .4508 .3978 116 GLN 116 1.0064 .4660 999.9900 1.3059 .2680 .7616 .4677 .6671 .5840 .6968 117 SER 117 .9076 999.9900 .6576 999.9900 .5215 .6956 .3024 .6376 .4979 .6053 118 THR 118 1.2375 999.9900 1.1473 999.9900 .1586 .8478 .4433 .4111 .4245 .6796 119 ILE 119 1.0115 .6227 999.9900 999.9900 .7362 .7901 .5891 .6080 .6001 .7135 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.4068 .1966 .6727 .6634 .6673 .4324 121 LYS 121 .9480 1.1188 999.9900 1.2407 -.3378 .8421 -1.2686 .1749 -.4266 .4452 122 HIS 122 -.5879 .0552 999.9900 999.9900 -.6493 -.3940 .5232 .6633 .6049 .0009 123 LEU 123 -1.2495 -2.3037 999.9900 999.9900 .7139 -.9465 .4772 -.1899 .0881 -.5104 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .6432 .4458 .5304 .5445 Means: -.1643 -.3023 .0513 .4908 .1413 -.0062 .0156 .4166 .2490 .0803 2.00 refined_11