1 MET 1 999.9900 -.2135 999.9900 .9587 .7725 .5059 .5044 .5908 .5516 .5226 2 GLY 2 -.1827 999.9900 999.9900 999.9900 -.5578 -.3702 .4472 .6405 .5546 .0868 3 HIS 3 -2.1861 -.2881 999.9900 999.9900 .5967 -.6258 -.0508 .4382 .2344 -.2980 4 HIS 4 -.8113 -.8163 999.9900 999.9900 -.6493 -.7590 .4120 .4578 .4388 -.2814 5 HIS 5 -3.0884 -.8163 999.9900 999.9900 -.6493 -1.5180 .5112 -.3637 .0008 -.8813 6 HIS 6 -.2681 .6122 999.9900 999.9900 .5967 .3136 -1.0290 .3580 -.2199 .0540 7 HIS 7 .1408 -.1263 999.9900 999.9900 -.3908 -.1254 .3699 -.4382 -.1015 -.0889 8 HIS 8 -3.0884 .5883 999.9900 999.9900 -.1902 -.8968 .1857 .1282 .1521 -.4753 9 LEU 9 -.8268 -2.4128 999.9900 999.9900 .7949 -.8149 -.6452 .4937 .0192 -.5192 10 GLU 10 -.4497 .5971 999.9900 -1.0323 -1.0906 -.4939 -.3864 .3734 .0568 -.3314 11 MET 11 -.2265 -2.5481 999.9900 .9587 .3104 -.3764 .2301 .6577 .4796 -.1030 12 ALA 12 -1.9568 999.9900 999.9900 999.9900 -1.3426 -1.6497 .1458 .6481 .4388 -.6264 13 SER 13 -3.7598 999.9900 .3727 999.9900 -.0193 -1.1354 .3347 .6385 .5119 -.4866 14 GLU 14 -.6897 -.4584 999.9900 -1.0323 .3568 -.4559 .2332 .1457 .1822 -.2408 15 GLU 15 -1.1136 -.1645 999.9900 -1.0323 -.1261 -.6091 .2008 .1908 .1949 -.3408 16 GLY 16 1.0314 999.9900 999.9900 999.9900 .3466 .6890 .4718 .5796 .5317 .6073 17 GLN 17 -.3854 -.0698 999.9900 1.3059 .6133 .3660 -.9607 -.0617 -.4363 .0736 18 VAL 18 .0815 999.9900 -.0276 999.9900 .6959 .2499 .5199 .3028 .3932 .3145 19 ILE 19 -.3198 -3.0500 999.9900 999.9900 .6034 -.9221 -.2082 .4841 .1957 -.4981 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .4617 -.4941 .0543 .6622 .4089 -.0679 21 CYS 21 .1379 999.9900 .8629 999.9900 -.0920 .3029 -2.0384 .5759 -.5134 -.1107 22 HIS 22 -.4783 -.9211 999.9900 999.9900 -1.6368 -1.0121 .4179 .5124 .4730 -.4212 23 THR 23 .1631 999.9900 .2916 999.9900 -.0562 .1328 .4878 .6464 .5803 .3065 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .5258 -.2774 .3950 .5918 .5098 .0309 25 GLU 25 .8733 -.4224 999.9900 .3501 .3899 .2977 .5688 .6213 .5995 .3968 26 THR 26 1.2375 999.9900 .0483 999.9900 .3342 .5400 .6154 .4121 .4968 .5295 27 TRP 27 .3500 .3450 999.9900 999.9900 .4467 .3805 .5789 .4380 .4967 .4317 28 ASN 28 1.1272 .3924 999.9900 999.9900 .4840 .6679 .6397 .6445 .6425 .6576 29 GLU 29 .7157 .7809 999.9900 -1.0323 .5390 .2508 .6496 .6355 .6414 .3814 30 GLN 30 1.2265 .4956 999.9900 1.3059 .9038 .9829 -.7172 .5948 .0481 .6349 31 LEU 31 .6296 .8847 999.9900 999.9900 .7753 .7632 -1.2812 .6638 -.1466 .3344 32 GLN 32 1.2265 .6816 999.9900 1.3059 .2680 .8705 .5923 .6064 .6005 .7801 33 LYS 33 1.0838 .8340 999.9900 .6133 -.4892 .5311 .4111 .6402 .5447 .5295 34 ALA 34 .5364 999.9900 999.9900 999.9900 .7881 .6623 .5226 .6787 .6136 .6315 35 ASN 35 .2867 -.8278 999.9900 999.9900 .7224 .0604 .5274 .4009 .4536 .2219 36 GLU 36 .8604 .7809 999.9900 -1.0323 .0814 .1726 .5024 .6501 .5885 .3071 37 SER 37 .4533 999.9900 -.0289 999.9900 .2374 .2206 .3938 .6286 .5308 .3368 38 LYS 38 -.9887 1.1488 999.9900 .7677 .5595 .4510 -.0890 .4926 .2503 .3798 39 THR 39 -.6474 999.9900 -.2947 999.9900 .6112 -.1103 -.9516 .4129 -.1557 -.1739 40 LEU 40 -.1836 -1.4036 999.9900 999.9900 -1.0998 -.8957 -.5188 -.1592 -.3090 -.6730 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .2853 -.1606 .3594 .3915 .3782 .0538 42 VAL 42 .5332 999.9900 -1.0788 999.9900 .6503 .0349 -.8088 .5239 -.0314 -.0360 43 VAL 43 .3894 999.9900 .4980 999.9900 -.3121 .1918 -.3888 .6594 .2226 .1692 44 ASP 44 -.1930 -.5889 999.9900 999.9900 .5431 -.0796 .0511 .5843 .3621 .0793 45 PHE 45 -.2560 .1608 999.9900 999.9900 -1.2178 -.4377 -.3259 .5165 .1655 -.2245 46 THR 46 -1.8890 999.9900 -.8810 999.9900 .1092 -.8869 -.3657 .4780 .1265 -.5097 47 ALA 47 -.6925 999.9900 999.9900 999.9900 -.1879 -.4402 .2582 .5206 .4113 -.0254 48 SER 48 .8760 999.9900 -.7153 999.9900 .7781 .3129 .2984 .5178 .4264 .3510 49 TRP 49 -1.5670 .1696 999.9900 999.9900 .8342 -.1877 .0951 .5478 .3592 .0159 50 CYS 50 .0411 -1.2586 999.9900 .2382 .4013 -.1445 .5941 .6213 .6099 .1062 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .8277 -.1666 -.0882 .0963 .0143 -.0813 52 PRO 52 .6171 999.9900 999.9900 999.9900 .7618 .6895 .3283 .4120 .3771 .5298 53 CYS 53 1.4696 -1.2586 999.9900 .2382 -.3261 .0308 .1783 .5686 .4060 .1450 54 ARG 54 .8354 -2.8571 999.9900 .1593 .6728 -.2061 .2037 .3480 .2879 -.0684 55 PHE 55 .7405 .8308 999.9900 999.9900 .4513 .6742 .5153 .4934 .5026 .6063 56 ILE 56 -1.3445 -1.0280 999.9900 999.9900 .0546 -.7726 .0040 .5809 .3406 -.3466 57 ALA 57 .7636 999.9900 999.9900 999.9900 .9520 .8578 -.5364 -.2925 -.3941 .2217 58 PRO 58 .6171 999.9900 999.9900 999.9900 .7944 .7058 .4732 .4641 .4679 .5872 59 PHE 59 .6259 .5389 999.9900 999.9900 .2172 .4607 .3346 .5922 .4848 .4617 60 PHE 60 .7405 .4845 999.9900 999.9900 .2815 .5022 .4639 .5285 .5016 .4998 61 ALA 61 .8001 999.9900 999.9900 999.9900 .0520 .4260 .6777 .6886 .6840 .5546 62 ASP 62 1.0815 -.5059 999.9900 999.9900 -1.5875 -.3373 .0717 .4168 .2730 -.1047 63 LEU 63 .8182 -.8335 999.9900 999.9900 .7949 .2599 .4314 .5376 .4934 .3497 64 ALA 64 .8001 999.9900 999.9900 999.9900 .7881 .7941 .3133 .6424 .5053 .6360 65 LYS 65 -.0075 .7020 999.9900 .8416 -2.0338 .0688 .4339 .5912 .5257 .1956 66 LYS 66 -.8267 .8340 999.9900 .4411 -2.6618 -.3544 .4956 .3127 .3889 -.1377 67 LEU 67 -.5127 .8710 999.9900 999.9900 .4774 .2786 .5699 .2560 .3868 .3323 68 PRO 68 -1.9929 999.9900 999.9900 999.9900 -1.6867 -1.8398 .4535 .4765 .4669 -.6874 69 ASN 69 .0188 -.2034 999.9900 999.9900 -.7214 -.3020 -.4244 .4908 .1095 -.1679 70 VAL 70 .1037 999.9900 -.2457 999.9900 -.1923 -.1114 .0493 .6221 .3834 .0674 71 LEU 71 -.0766 .3099 999.9900 999.9900 -3.2047 -.9905 .2625 .2137 .2340 -.4990 72 PHE 72 .0058 -.6612 999.9900 999.9900 .6382 -.0057 -.0502 .3508 .1837 .0567 73 LEU 73 -.4552 -1.4996 999.9900 999.9900 -.8739 -.9429 .2593 .3043 .2855 -.4530 74 LYS 74 -.7885 .1761 999.9900 -.4035 .1791 -.2481 -1.8398 .0291 -.7496 -.4359 75 VAL 75 .2313 999.9900 .4980 999.9900 .6734 .4676 .3075 .6253 .4929 .4671 76 ASP 76 -.1054 -1.1646 999.9900 999.9900 -.5661 -.6120 -1.2845 .0786 -.4894 -.6084 77 THR 77 .1314 999.9900 .2916 999.9900 .5490 .3240 -.1519 -.8555 -.5623 -.0071 78 ASP 78 -.2299 -1.6521 999.9900 999.9900 -.6624 -.8481 .4779 .4374 .4543 -.3258 79 GLU 79 .8733 -1.6501 999.9900 -1.0323 -1.0906 -.7249 .3755 .3241 .3455 -.3667 80 LEU 80 -2.3851 .3099 999.9900 999.9900 -2.0927 -1.3893 .4633 .1286 .2681 -.7152 81 LYS 81 .9451 -2.1617 999.9900 1.4535 -.4892 .2403 .2359 -.1290 .0230 .1869 82 SER 82 .8760 999.9900 -.7153 999.9900 .7781 .3129 .4990 .5471 .5271 .3970 83 VAL 83 .7260 999.9900 .8662 999.9900 .2505 .6142 .6446 .4902 .5546 .5955 84 ALA 84 .8001 999.9900 999.9900 999.9900 -.4068 .1966 .6818 .6709 .6754 .4365 85 SER 85 1.0911 999.9900 .3727 999.9900 .5991 .6876 .5564 .6746 .6254 .6588 86 ASP 86 .9343 -.2599 999.9900 999.9900 -.5661 .0361 .6144 .5953 .6032 .2636 87 TRP 87 -.7409 1.2490 999.9900 999.9900 .0811 .1964 .4046 .6331 .5379 .3254 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .6550 -.5351 .4462 .4561 .4520 -.0420 89 ILE 89 -.9523 -.0177 999.9900 999.9900 .7362 -.0780 .2170 .6632 .4773 .1293 90 GLN 90 -2.6620 .4476 999.9900 1.3059 .6133 -.0738 .4477 .6579 .5703 .1351 91 ALA 91 -1.0624 999.9900 999.9900 999.9900 -.1879 -.6251 -.8062 .6032 .0159 -.3633 92 MET 92 -.3657 .8879 999.9900 .9587 -1.9874 -.1266 .2750 .4879 .3992 .0427 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 -.4005 -1.5500 -.3290 .5792 .2008 -.7125 94 THR 94 .4874 999.9900 .2916 999.9900 .5490 .4427 -.0820 .5782 .3031 .3648 95 PHE 95 -.2457 .5589 999.9900 999.9900 .8956 .4029 -2.7614 .4870 -.8665 -.2131 96 MET 96 -.3206 .5321 999.9900 .9587 -.1136 .2642 -1.5893 .3381 -.4650 -.0324 97 PHE 97 -.2457 .5510 999.9900 999.9900 .0736 .1263 -1.9656 .4462 -.5587 -.2281 98 LEU 98 -.8032 -2.5464 999.9900 999.9900 .1315 -1.0727 -1.2730 -.0108 -.5367 -.9004 99 LYS 99 -.6960 .7568 999.9900 .2495 .2547 .1629 -.0945 .4720 .2359 .1703 100 GLU 100 -1.5287 1.0525 999.9900 -1.0323 .7127 -.1990 .4910 .4113 .4445 .0177 101 GLY 101 .9055 999.9900 999.9900 999.9900 -.0291 .4382 .6153 .5907 .6016 .5206 102 LYS 102 -.3543 .8340 999.9900 -.0770 .5850 .1822 .5674 .6389 .6091 .3024 103 ILE 103 -.8418 .8778 999.9900 999.9900 .2717 .1026 .5191 .6543 .5979 .2962 104 LEU 104 -2.5767 .5236 999.9900 999.9900 -1.8015 -1.2848 .0453 .5049 .3134 -.6608 105 ASP 105 -.6293 -.9304 999.9900 999.9900 .5121 -.3492 .1350 .6047 .4090 -.0616 106 LYS 106 -.2455 .1550 999.9900 .2495 -.3378 .0141 .3155 .6803 .5283 .1524 107 VAL 107 .3894 999.9900 .7395 999.9900 .5258 .5516 .2660 .4900 .3967 .4821 108 VAL 108 .2313 999.9900 -1.0788 999.9900 .7810 -.0221 .2339 .5205 .4011 .1376 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .6270 .0284 .2985 .5401 .4327 .2238 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 -.1129 -1.0349 -1.2788 .4443 -.2736 -.7260 111 LYS 111 -.9887 1.1634 999.9900 .2868 -1.6664 -.1836 -1.4976 .2979 -.4503 -.3026 112 LYS 112 1.0838 -1.6955 999.9900 .4411 -.1497 .0242 -.7021 .5918 .0526 .0015 113 ASP 113 .9921 -1.0518 999.9900 999.9900 .5121 .1508 .5719 .5652 .5680 .3179 114 GLU 114 .6833 .8332 999.9900 -1.0323 .4526 .2342 .6062 .6435 .6280 .3644 115 LEU 115 .9913 .3099 999.9900 999.9900 .7139 .6717 .1004 .4990 .3330 .5229 116 GLN 116 1.0064 1.0195 999.9900 1.3059 .5636 .9739 .4784 .6125 .5566 .8311 117 SER 117 1.1864 999.9900 -.7153 999.9900 .3425 .2712 .4892 .5958 .5514 .3797 118 THR 118 .8748 999.9900 .2916 999.9900 .3342 .5002 .2969 .4869 .4077 .4569 119 ILE 119 1.0067 .6227 999.9900 999.9900 .3195 .6496 .6393 .6496 .6453 .6476 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.2278 .2862 .6548 .6470 .6503 .4685 121 LYS 121 1.0838 .8596 999.9900 -.0397 -.2082 .3312 .4121 .3477 .3745 .3451 122 HIS 122 1.0849 .5385 999.9900 999.9900 .9611 .8615 .6178 .6032 .6093 .7611 123 LEU 123 -2.3066 -1.5262 999.9900 999.9900 -.1229 -1.3186 -.9765 .5127 -.1078 -.8839 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .0534 .3685 .2334 .2109 Means: -.1526 -.1614 -.1048 .2804 .0309 -.0433 .0513 .4528 .2850 .0715 2.00 refined_1