1 MET 1 999.9900 -2.5481 999.9900 .9587 .6113 -.3261 .1828 .5685 .3932 -.0454 2 GLY 2 -1.6434 999.9900 999.9900 999.9900 .8277 -.4079 .0106 .6418 .3613 -.0408 3 HIS 3 -.1684 .3416 999.9900 999.9900 .5185 .2305 .2496 .6299 .4715 .3142 4 HIS 4 -2.5191 .6586 999.9900 999.9900 .1122 -.5828 .4184 .5573 .4994 -.1545 5 HIS 5 -3.0884 .2436 999.9900 999.9900 .4328 -.8040 .0843 .1825 .1416 -.4290 6 HIS 6 -.4783 -.9211 999.9900 999.9900 .3381 -.3538 -.1756 .5183 .2292 -.1437 7 HIS 7 -.1922 -1.0384 999.9900 999.9900 .7352 -.1651 .4254 .5864 .5193 .1033 8 HIS 8 -.4125 -.2312 999.9900 999.9900 .4328 -.0703 .3017 .5369 .4389 .1255 9 LEU 9 -2.5767 .8730 999.9900 999.9900 -.1229 -.6089 -.8175 .3395 -.1426 -.4609 10 GLU 10 -.4615 -2.8418 999.9900 -1.0323 -.4821 -1.2044 .1444 -.7757 -.3923 -.9082 11 MET 11 -2.6662 .8879 999.9900 .9587 -.1136 -.2333 .0620 .5787 .3634 -.0488 12 ALA 12 -2.6726 999.9900 999.9900 999.9900 .9520 -.8603 -.7525 .4244 -.0660 -.5122 13 SER 13 -.5989 999.9900 -.0289 999.9900 -1.9795 -.8691 -.1926 .1872 .0289 -.5225 14 GLU 14 -2.5676 .8034 999.9900 .3501 -1.0906 -.6262 .2883 .0645 .1577 -.3586 15 GLU 15 -1.2088 -.9977 999.9900 .3501 -1.2865 -.7857 .1485 -.5431 -.2550 -.5896 16 GLY 16 1.0529 999.9900 999.9900 999.9900 .0951 .5740 .2791 .5784 .4454 .5014 17 GLN 17 -.3854 -.2368 999.9900 1.3059 .2680 .2379 -2.4489 .4808 -.7399 -.1694 18 VAL 18 .5686 999.9900 .4980 999.9900 -.0858 .3269 .3985 .2645 .3203 .3288 19 ILE 19 -.4647 -2.2551 999.9900 999.9900 .5300 -.7300 -.3854 .3644 .0520 -.4422 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .4999 -.4750 -.4050 .6325 .2002 -.1806 21 CYS 21 .2247 999.9900 .1296 999.9900 -.6280 -.0912 -1.3290 .6228 -.1905 -.1960 22 HIS 22 -.4783 .6809 999.9900 999.9900 .4328 .2118 .3557 .5459 .4666 .3074 23 THR 23 .1631 999.9900 .6346 999.9900 .1092 .3023 .2244 .4561 .3595 .3175 24 VAL 24 -.2793 999.9900 .1416 999.9900 .7810 .2145 .5182 .5977 .5646 .3519 25 GLU 25 .1185 -.2267 999.9900 -1.0323 .6899 -.1127 .6592 .6373 .6464 .1410 26 THR 26 1.2375 999.9900 .0483 999.9900 .9813 .7557 .6077 .5931 .5992 .6936 27 TRP 27 .3500 .6993 999.9900 999.9900 -.4740 .1918 .2966 .2685 .2802 .2281 28 ASN 28 1.3908 .3778 999.9900 999.9900 .6279 .7988 .6778 .5534 .6052 .7255 29 GLU 29 .8733 .8034 999.9900 1.1588 .6424 .8695 .6264 .5829 .6010 .7812 30 GLN 30 1.2265 .1167 999.9900 1.3059 .1188 .6920 -.1052 .5386 .2703 .5335 31 LEU 31 .9913 .8847 999.9900 999.9900 -.1723 .5679 -.9097 .6611 .0066 .2910 32 GLN 32 1.2265 .1562 999.9900 1.3059 .6605 .8373 .4122 .6551 .5539 .7361 33 LYS 33 1.0838 -2.9005 999.9900 .2495 .4783 -.1679 .2135 .4137 .3303 -.0303 34 ALA 34 .5364 999.9900 999.9900 999.9900 .5367 .5366 .5703 .6680 .6273 .5778 35 ASN 35 -.1896 .1235 999.9900 999.9900 .4442 .1260 .3984 .1822 .2722 .1917 36 GLU 36 1.0761 .7809 999.9900 .3501 .5390 .6865 .5841 .5317 .5535 .6436 37 SER 37 .1178 999.9900 -.7153 999.9900 .3425 -.0850 .1605 .6175 .4271 .1046 38 LYS 38 -1.0405 .5334 999.9900 -.0770 .5595 -.0203 -.1105 -.4135 -.2872 -.0894 39 THR 39 -.1996 999.9900 .0483 999.9900 .6695 .1727 -.1188 .5536 .2734 .1906 40 LEU 40 -.1625 -1.4036 999.9900 999.9900 -.1723 -.5795 -.2596 .3625 .1033 -.3271 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .7394 -.0876 -.1060 .5505 .2770 .0363 42 VAL 42 .3116 999.9900 -1.0788 999.9900 .3189 -.1494 -.1859 .5485 .2425 -.0171 43 VAL 43 .5686 999.9900 -.0276 999.9900 -.0858 .1517 .1228 .5903 .3955 .2337 44 ASP 44 .0214 -1.7105 999.9900 999.9900 -.7687 -.8193 .3999 .4275 .4160 -.3261 45 PHE 45 -.2560 .8396 999.9900 999.9900 -2.2412 -.5525 -.6784 .4634 -.0124 -.3745 46 THR 46 -.5830 999.9900 -.8810 999.9900 -1.0006 -.8215 -.2106 .1920 .0242 -.4966 47 ALA 47 -.7246 999.9900 999.9900 999.9900 .5367 -.0940 -.2416 .4352 .1532 .0014 48 SER 48 .6980 999.9900 -.0289 999.9900 -.0193 .2166 .5341 .5730 .5568 .3514 49 TRP 49 -.9742 -.3018 999.9900 999.9900 .4467 -.2764 .2044 .6207 .4473 -.0008 50 CYS 50 -.0684 -1.0630 999.9900 .2382 .0994 -.1984 .5448 .5633 .5556 .0524 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .4101 -.3754 .3683 .0502 .1916 -.0830 52 PRO 52 .6171 999.9900 999.9900 999.9900 .9143 .7657 .3558 .4762 .4261 .5909 53 CYS 53 1.4696 -2.0054 999.9900 .2382 .2612 -.0091 .5009 .5959 .5563 .1767 54 ARG 54 1.1353 .8024 999.9900 .1593 .8581 .6229 .6811 .6292 .6508 .6321 55 PHE 55 1.1962 .5747 999.9900 999.9900 -.4285 .4475 .5114 .5945 .5599 .4897 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .2216 -.7042 .3815 .6172 .5190 -.2228 57 ALA 57 .6648 999.9900 999.9900 999.9900 .6708 .6678 -.4123 -.1936 -.2847 .1824 58 PRO 58 .4698 999.9900 999.9900 999.9900 .6931 .5815 .6068 .5378 .5666 .5769 59 PHE 59 .8041 .7639 999.9900 999.9900 .7193 .7624 .4811 .6445 .5764 .6826 60 PHE 60 .6090 .5902 999.9900 999.9900 .0736 .4243 .5217 .5031 .5109 .4595 61 ALA 61 .5364 999.9900 999.9900 999.9900 .3801 .4583 .5612 .6034 .5858 .5203 62 ASP 62 .9921 -.2599 999.9900 999.9900 -.7687 -.0122 .0259 .1662 .1077 .0311 63 LEU 63 .8786 .5402 999.9900 999.9900 .8331 .7506 .3924 .4842 .4460 .6257 64 ALA 64 .5799 999.9900 999.9900 999.9900 .5367 .5583 .6105 .6399 .6277 .5918 65 LYS 65 .0670 .8596 999.9900 .8634 -1.6664 .1974 .4091 .6560 .5531 .2932 66 LYS 66 -.4232 1.1634 999.9900 .9398 -.8987 .3442 .1086 .3717 .2621 .3145 67 LEU 67 -.8349 -1.6805 999.9900 999.9900 -1.8015 -1.4389 .2758 .3827 .3382 -.7317 68 PRO 68 -.8433 999.9900 999.9900 999.9900 -.6674 -.7554 .4760 .3225 .3865 -.1780 69 ASN 69 -2.1824 .3778 999.9900 999.9900 .1006 -.5680 .0781 .1857 .1409 -.2881 70 VAL 70 .3116 999.9900 .4980 999.9900 .4989 .4362 -.2615 .4306 .1422 .2955 71 LEU 71 -.4065 .3099 999.9900 999.9900 .6258 .1764 .1328 .5870 .3977 .2498 72 PHE 72 .0900 -1.1403 999.9900 999.9900 .6382 -.1374 -1.1061 .1392 -.3796 -.2758 73 LEU 73 -.4552 -1.4996 999.9900 999.9900 .9730 -.3273 -.2523 .3457 .0965 -.1777 74 LYS 74 -.3609 .5334 999.9900 -.0770 .4783 .0994 -1.2423 .5323 -.2071 -.0304 75 VAL 75 .3894 999.9900 .8662 999.9900 .2853 .5136 -.1210 .6792 .3458 .4198 76 ASP 76 -.3017 -1.1646 999.9900 999.9900 -1.1781 -.8815 -.5255 .4603 .0495 -.5419 77 THR 77 .1314 999.9900 .4804 999.9900 .3342 .3153 .5005 .3635 .4206 .3620 78 ASP 78 .2706 -1.4542 999.9900 999.9900 -.4783 -.5539 .3994 .2953 .3387 -.1934 79 GLU 79 -1.0314 .6687 999.9900 -1.0323 .3568 -.2596 -.1097 .5122 .2531 -.1060 80 LEU 80 -3.7702 .8847 999.9900 999.9900 .5787 -.7689 -.9868 .5678 -.0799 -.5451 81 LYS 81 .8536 1.1488 999.9900 1.0822 -.1497 .8034 .6170 .6641 .6445 .7569 82 SER 82 1.1864 999.9900 -.7153 999.9900 .5215 .3308 .4124 .6622 .5581 .4134 83 VAL 83 1.0462 999.9900 .5873 999.9900 .5521 .7285 .6148 .5947 .6031 .6790 84 ALA 84 .6648 999.9900 999.9900 999.9900 .5367 .6007 .5247 .6722 .6107 .5996 85 SER 85 .8651 999.9900 .3727 999.9900 .2374 .4917 .3072 .5710 .4611 .4707 86 ASP 86 .9921 -.5059 999.9900 999.9900 .2628 .2497 .4585 .6691 .5813 .3753 87 TRP 87 -.9742 .9281 999.9900 999.9900 -.1614 -.0691 .5375 .5391 .5384 .1738 88 ALA 88 -3.0686 999.9900 999.9900 999.9900 .6227 -1.2229 .2206 .0082 .0967 -.5543 89 ILE 89 -1.5964 -.0414 999.9900 999.9900 .4912 -.3822 -.5569 .4404 .0249 -.2526 90 GLN 90 -1.4685 -2.6982 999.9900 1.3059 -.7286 -.8973 -.0696 .3163 .1555 -.5571 91 ALA 91 -1.0624 999.9900 999.9900 999.9900 -.5679 -.8151 -.4362 .5794 .1562 -.3718 92 MET 92 -.3657 .8879 999.9900 .9587 -1.9874 -.1266 .3249 .5729 .4695 .0652 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .1827 -.4555 -.7423 .6719 .0826 -.2453 94 THR 94 .4909 999.9900 .8779 999.9900 .6695 .6795 -.9056 .4812 -.0966 .3228 95 PHE 95 -.2457 .1033 999.9900 999.9900 .8629 .2402 -2.6657 .3944 -.8806 -.3102 96 MET 96 -.3206 .2906 999.9900 .9587 -.8385 .0226 -1.1183 .3966 -.2346 -.1052 97 PHE 97 -.2457 .5510 999.9900 999.9900 .4513 .2522 -2.6015 .3544 -.8772 -.2981 98 LEU 98 -1.2966 -2.7185 999.9900 999.9900 -.0758 -1.3636 -2.0186 .0556 -.8087 -1.2108 99 LYS 99 -.6960 .7568 999.9900 .2495 -1.2036 -.1287 -.4091 .4703 .1039 -.0832 100 GLU 100 -1.2742 .5971 999.9900 -1.0323 1.0761 -.1583 .3729 .0572 .1887 -.0339 101 GLY 101 .8709 999.9900 999.9900 999.9900 -.5578 .1566 .4896 .5470 .5215 .3374 102 LYS 102 -.1867 1.1488 999.9900 .5761 .5850 .5399 .4060 .5485 .4891 .5220 103 ILE 103 -.4584 .6227 999.9900 999.9900 .6382 .2675 .3414 .6955 .5479 .3679 104 LEU 104 -3.3085 .5655 999.9900 999.9900 -1.8015 -1.5148 -.0480 .6692 .3704 -.7846 105 ASP 105 -.6293 -1.9171 999.9900 999.9900 .6856 -.6203 .0895 .5434 .3543 -.2456 106 LYS 106 -.2345 .1550 999.9900 .7184 .5062 .3727 -.0316 .6815 .3844 .3591 107 VAL 107 .5332 999.9900 .4980 999.9900 .5258 .5190 .1190 .5109 .3476 .4374 108 VAL 108 -.1306 999.9900 -1.0788 999.9900 .2505 -.3196 .0585 .4190 .2688 -.0963 109 GLY 109 -.5702 999.9900 999.9900 999.9900 -.0631 -.3166 .3973 .3967 .3970 .0402 110 ALA 110 -1.8806 999.9900 999.9900 999.9900 -1.3426 -1.6116 -.4801 .1816 -.0941 -.8804 111 LYS 111 -.9887 1.1488 999.9900 .3240 -1.6664 -.1716 -.2540 .0287 -.0891 -.1548 112 LYS 112 1.2214 .7597 999.9900 -.4035 .7460 .3840 .5580 .6257 .5975 .4434 113 ASP 113 .9921 -1.1062 999.9900 999.9900 .7866 .2242 .6195 .6928 .6623 .3970 114 GLU 114 .8733 .4305 999.9900 -1.0323 .6899 .2403 .4177 .5767 .5104 .3260 115 LEU 115 .8182 .3099 999.9900 999.9900 .2381 .4554 .0979 .4782 .3197 .3885 116 GLN 116 1.0064 .1368 999.9900 1.3059 .5636 .7532 -.1007 -.0272 -.0578 .4808 117 SER 117 .8651 999.9900 .3727 999.9900 .5991 .6123 .5386 .5163 .5256 .5784 118 THR 118 .7717 999.9900 -.8810 999.9900 .1092 .0000 .2166 .5744 .4253 .1582 119 ILE 119 1.0067 .6227 999.9900 999.9900 .4912 .7069 .5485 .6508 .6082 .6640 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .6783 .6253 .6474 .4977 121 LYS 121 .9451 .7114 999.9900 1.5719 .8827 1.1366 .2211 .4073 .3297 .9016 122 HIS 122 .2028 .8055 999.9900 999.9900 -.6493 .1197 .4897 .5893 .5478 .2876 123 LEU 123 -1.4617 -1.5262 999.9900 999.9900 .2381 -.9166 -1.1776 .3806 -.2686 -.7093 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.2068 .1173 -.0216 -.0448 Means: -.1886 -.1137 -.0192 .4400 .1060 .0024 .0136 .4461 .2654 .0905 2.00 refined_15