1 GLU 1 999.9900 .6194 999.9900 1.1588 -1.0906 .2292 .4951 .5954 .5498 .3556 2 ALA 2 -2.3529 999.9900 999.9900 999.9900 -2.1366 -2.2447 .4920 .2665 .3604 -.9327 3 GLU 3 -2.8104 .6046 999.9900 -1.0323 -.3984 -.9091 .0602 -.1982 -.0905 -.6291 4 VAL 4 -2.0685 999.9900 -1.0788 999.9900 -2.9040 -2.0171 -2.1244 -.8431 -1.3770 -1.8037 5 HIS 5 -.0384 -2.0147 999.9900 999.9900 -.6493 -.9008 .5823 .3386 .4401 -.3563 6 ASN 6 .5887 .3924 999.9900 999.9900 .5940 .5250 .3795 .4732 .4341 .4856 7 GLN 7 -.5881 1.0195 999.9900 1.3059 .5636 .5752 -1.0105 .5019 -.1283 .2987 8 LEU 8 .0762 -3.3760 999.9900 999.9900 .1683 -1.0438 -.0095 .2178 .1231 -.5846 9 GLU 9 -.4269 1.1195 999.9900 -1.0323 .7127 .0932 -1.3560 .4664 -.2929 -.0861 10 ILE 10 .1962 .2838 999.9900 999.9900 -2.1444 -.5548 -.4771 .6591 .1857 -.2965 11 LYS 11 -.3223 -.2178 999.9900 .4411 .5850 .1854 -.9751 .0903 -.3536 .0061 12 PHE 12 -.2457 .2875 999.9900 999.9900 -.4285 -.1289 -.1194 .5143 .2502 .0016 13 ARG 13 -.7228 -2.8571 999.9900 .1593 .6017 -.5319 -.3668 .2529 -.0053 -.3962 14 LEU 14 -.5813 -2.4128 999.9900 999.9900 .1315 -.9542 -.8144 .1001 -.2809 -.7154 15 THR 15 -.1166 999.9900 .2916 999.9900 .9813 .3854 -.0671 .3333 .1665 .2845 16 ASP 16 .1806 -.3623 999.9900 999.9900 .5121 .1101 .6579 .6460 .6510 .3269 17 GLY 17 .8709 999.9900 999.9900 999.9900 -.2551 .3079 .1882 .6743 .4583 .3696 18 SER 18 -.3889 999.9900 -.7153 999.9900 -.0193 -.3745 -.3276 .3903 .0912 -.2122 19 ASP 19 -.9091 -.9304 999.9900 999.9900 .5431 -.4321 -1.3056 .5657 -.2140 -.4073 20 ILE 20 -.4035 .6227 999.9900 999.9900 .2717 .1637 .3559 .3397 .3465 .2373 21 GLY 21 -1.0419 999.9900 999.9900 999.9900 -.2133 -.6276 .5576 .4123 .4769 -.0713 22 PRO 22 .3744 999.9900 999.9900 999.9900 .3519 .3632 -.1021 .2862 .1244 .2276 23 LYS 23 -.3414 -2.1617 999.9900 1.3809 -.2082 .0101 -1.0534 -.2156 -.5647 -.1741 24 ALA 24 -.8279 999.9900 999.9900 999.9900 .8152 -.0063 -.3444 .5370 .1697 .0450 25 PHE 25 -.0168 .0765 999.9900 999.9900 -2.2412 -.7271 -.2941 .0271 -.1067 -.4897 26 PRO 26 .5449 999.9900 999.9900 999.9900 .4949 .5199 -.2096 .4189 .1570 .3123 27 ASP 27 .6418 -2.0928 999.9900 999.9900 .6310 -.2733 .0921 .4939 .3265 -.0468 28 ALA 28 -.4579 999.9900 999.9900 999.9900 .0520 -.2030 .6098 .7024 .6638 .2265 29 THR 29 -.2237 999.9900 .2916 999.9900 .6112 .2264 .3065 .5177 .4297 .3007 30 THR 30 -.4672 999.9900 .6346 999.9900 .1092 .0922 -.0391 .6704 .3748 .1816 31 VAL 31 -.2252 999.9900 .1416 999.9900 -1.3636 -.4824 .1797 .3036 .2520 -.1928 32 SER 32 .7360 999.9900 .6576 999.9900 .3425 .5787 .6447 .6280 .6349 .6017 33 ALA 33 .5364 999.9900 999.9900 999.9900 .0212 .2788 .6581 .6943 .6792 .4775 34 LEU 34 .9913 .3419 999.9900 999.9900 .7139 .6824 -.0152 .0835 .0424 .4231 35 LYS 35 .8536 .9683 999.9900 .8634 .0060 .7109 .4209 .6319 .5440 .6582 36 GLU 36 .8733 .6687 999.9900 .3501 -.4821 .3525 .6864 .6538 .6674 .4584 37 THR 37 1.2375 999.9900 1.4642 999.9900 -1.0006 .5670 .4681 .5640 .5241 .5467 38 VAL 38 .8065 999.9900 .3968 999.9900 .4989 .5674 .4886 .4915 .4903 .5364 39 ILE 39 .4667 -.0414 999.9900 999.9900 .7362 .3872 .3242 .5209 .4390 .4013 40 SER 40 1.0911 999.9900 -.0289 999.9900 .5740 .5454 .5883 .6547 .6271 .5759 41 GLU 41 -.4919 .6194 999.9900 -1.0323 .0814 -.2058 -.4194 .4567 .0916 -.1310 42 TRP 42 -.5632 -.4963 999.9900 999.9900 -.9146 -.6580 .3580 .1694 .2480 -.2893 43 PRO 43 -2.3165 999.9900 999.9900 999.9900 -.2912 -1.3038 .4110 .5451 .4893 -.4129 44 ARG 44 .2784 -2.8571 999.9900 .6901 .1299 -.2137 .4410 .0892 .2358 -.0769 45 GLU 45 .0468 -.5578 999.9900 .3501 .4526 .0729 .6056 .5961 .6000 .2489 46 LYS 46 -1.8854 -.2695 999.9900 .2495 -2.0338 -.7379 .0747 .6140 .3893 -.4287 47 GLU 47 -.3890 .6231 999.9900 -1.0323 -.6780 -.3690 -2.3914 .1130 -.9305 -.6258 48 ASN 48 -1.5699 .2165 999.9900 999.9900 .3127 -.3469 .1937 .0419 .1052 -.1610 49 GLY 49 -.9395 999.9900 999.9900 999.9900 .9364 -.0015 -.5888 -.2965 -.4264 -.2221 50 PRO 50 -2.2066 999.9900 999.9900 999.9900 .2989 -.9539 -.1562 .4690 .2085 -.3987 51 LYS 51 -.5592 1.1488 999.9900 .8261 .5595 .5603 .4756 .5863 .5402 .5519 52 THR 52 .2328 999.9900 .7650 999.9900 .9813 .6597 .6012 .6007 .6009 .6362 53 VAL 53 .5660 999.9900 -1.0788 999.9900 .7810 .0894 .2449 .3195 .2884 .1665 54 LYS 54 .9480 .7020 999.9900 .5761 -1.6664 .2271 .0606 .5343 .3369 .2472 55 GLU 55 -.6726 -.3402 999.9900 -1.0323 .7566 -.3221 .5652 .2433 .3774 -.0800 56 VAL 56 .3372 999.9900 .1416 999.9900 .2853 .2547 .4534 .6429 .5639 .3721 57 LYS 57 -.3286 1.2989 999.9900 .1140 -.4892 .1418 .4972 .5689 .5391 .2536 58 LEU 58 .0986 -2.3037 999.9900 999.9900 -.3368 -.8473 -.1141 .3384 .1499 -.4635 59 ILE 59 .2866 .6227 999.9900 999.9900 .6034 .5042 .0353 .5420 .3309 .4180 60 SER 60 -.4057 999.9900 -.0289 999.9900 .6931 .0862 .2529 .5465 .4242 .2116 61 ALA 61 -2.2093 999.9900 999.9900 999.9900 .6550 -.7771 .4308 .3868 .4051 -.1842 62 GLY 62 .7683 999.9900 999.9900 999.9900 .4101 .5892 .5851 .6694 .6319 .6082 63 LYS 63 -.1919 .8340 999.9900 1.7473 .6576 .9589 .4585 .6338 .5608 .8410 64 VAL 64 -.4485 999.9900 -1.0788 999.9900 -.6089 -.7121 .2269 .4799 .3745 -.2859 65 LEU 65 -.0766 .5402 999.9900 999.9900 -.4635 .0000 -.6579 .4917 .0127 -.0332 66 GLU 66 -.6163 -.4402 999.9900 -1.0323 -.4821 -.6427 .2731 .4361 .3682 -.3103 67 ASN 67 .6639 -1.4522 999.9900 999.9900 .3127 -.1585 .2693 .2021 .2301 -.0008 68 SER 68 .4640 999.9900 -.7153 999.9900 .8922 .2136 .0810 .5844 .3746 .2612 69 LYS 69 -1.2016 1.1488 999.9900 -.0770 .5595 .0706 -.3498 .5716 .1877 .0821 70 THR 70 -.3846 999.9900 .2916 999.9900 .1092 .0054 -.6529 .6211 .0902 -.0031 71 VAL 71 .5660 999.9900 .8662 999.9900 .2505 .5609 .5093 .4842 .4947 .5352 72 LYS 72 .7090 -2.9005 999.9900 .2495 .7872 -.1811 .4973 .1049 .2684 -.0433 73 ASP 73 .6418 -.5192 999.9900 999.9900 .6587 .2604 .5996 .6558 .6324 .4073 74 TYR 74 -.4317 .8258 999.9900 999.9900 -.1498 .0814 .3976 .6416 .5399 .2567 75 ARG 75 -.8053 .0043 999.9900 .1593 .2455 -.0474 -1.9495 -.0058 -.8157 -.3132 76 SER 76 -.2118 999.9900 -.0289 999.9900 .3749 .0447 -.0131 .2237 .1251 .0690 77 PRO 77 -2.2783 999.9900 999.9900 999.9900 .9143 -.6820 -.2762 .1768 -.0120 -.3659 78 VAL 78 -1.9210 999.9900 -1.0788 999.9900 .6503 -.7831 .5430 .1811 .3319 -.3251 79 SER 79 -3.7598 999.9900 -.7153 999.9900 -.0193 -1.4981 .5697 .0199 .2490 -.7810 80 ASN 80 -2.3558 .3778 999.9900 999.9900 .4442 -.5113 -.1021 -.1781 -.1465 -.3628 81 LEU 81 -1.2495 -2.4128 999.9900 999.9900 .2713 -1.1303 -2.4265 .4511 -.7479 -1.0733 82 ALA 82 -2.2093 999.9900 999.9900 999.9900 .7458 -.7317 -1.0451 .4835 -.1534 -.5063 83 GLY 83 -2.4582 999.9900 999.9900 999.9900 .7883 -.8350 -.8467 .5404 -.0761 -.4941 84 ALA 84 -1.1963 999.9900 999.9900 999.9900 .6550 -.2706 .2686 .5435 .4290 .0677 85 VAL 85 -.1473 999.9900 -1.0788 999.9900 .7810 -.1483 -1.3585 .1977 -.4507 -.3212 86 THR 86 .4171 999.9900 .6346 999.9900 .5490 .5336 -1.3095 .3436 -.3452 .1270 87 THR 87 .0164 999.9900 .2916 999.9900 .8957 .4012 -.1368 .3475 .1457 .2829 88 MET 88 -.3503 1.0862 999.9900 .9587 -.8385 .2140 .1524 .5089 .3603 .2529 89 HIS 89 -.2950 -.1263 999.9900 999.9900 .7352 .1046 -.8698 .4937 -.0745 -.0125 90 VAL 90 .3372 999.9900 -1.0788 999.9900 .4426 -.0997 -.9236 .4493 -.1227 -.1546 91 ILE 91 .3543 .6122 999.9900 999.9900 .1689 .3785 -1.0368 .3825 -.2089 .0962 92 ILE 92 -.0022 -.0177 999.9900 999.9900 .6034 .1945 -.4811 .5118 .0981 .1228 93 GLN 93 -.4544 1.1815 999.9900 1.3059 .5113 .6361 -.3700 .4352 .0997 .4349 94 ALA 94 -.1637 999.9900 999.9900 999.9900 .2428 .0395 .5938 .6107 .6036 .3209 95 PRO 95 -1.7556 999.9900 999.9900 999.9900 -.1935 -.9746 .5312 .5416 .5373 -.2191 96 VAL 96 -.7565 999.9900 .7395 999.9900 -1.3636 -.4602 .4050 .4686 .4421 -.1014 97 THR 97 -4.2065 999.9900 .6346 999.9900 .2504 -1.1072 -.1648 .1883 .0412 -.6596 98 GLU 98 -.8365 -.9977 999.9900 -1.0323 .3568 -.6275 .0966 .5891 .3839 -.3040 99 LYS 99 -3.5196 .8340 999.9900 .2868 .3573 -.3509 .0672 .4106 .2675 -.1824 100 GLU 100 .5470 .8332 999.9900 -1.0323 .7127 .2651 .2544 .6499 .4851 .3275 101 LYS 101 999.9900 -2.9005 999.9900 .3240 999.9900 -.7508 -.0353 .0748 .0276 -.4426 Means: -.4551 -.2644 -.0171 .2989 .0942 -.1153 -.0736 .3949 .1990 -.0096 2.00 refined_11