1 MET 1 999.9900 -2.5481 999.9900 .9587 .4206 -.3896 .4412 .5004 .4735 -.0454 2 ALA 2 -2.2766 999.9900 999.9900 999.9900 .0817 -1.0974 .3824 .6839 .5583 -.2821 3 ASP 3 .0267 -.3623 999.9900 999.9900 .0868 -.0830 .3349 .4016 .3738 .0975 4 THR 4 -1.9480 999.9900 .0483 999.9900 .9813 -.3062 .4895 .4563 .4701 .0055 5 GLY 5 -2.6716 999.9900 999.9900 999.9900 -.0291 -1.3503 -1.4536 .5798 -.3239 -.8936 6 GLU 6 -.3103 -.1645 999.9900 -1.0323 .0339 -.3683 .5708 .4375 .4930 -.0775 7 VAL 7 -.0582 999.9900 -.2457 999.9900 .8960 .1974 .2871 .6130 .4772 .2984 8 GLN 8 -.3854 -.4358 999.9900 1.3059 .3348 .2049 -.4706 .6583 .1879 .1679 9 PHE 9 .2569 -.4187 999.9900 999.9900 .2172 .0185 .5060 .5368 .5240 .2196 10 MET 10 -.1902 .0095 999.9900 .9587 .7725 .3876 .1934 .6216 .4432 .3942 11 LYS 11 -.4160 1.0562 999.9900 -.0770 -1.4057 -.1839 .5415 .5419 .5417 .0234 12 PRO 12 .0120 999.9900 999.9900 999.9900 .1187 .0653 -.6930 .4123 -.0483 -.0375 13 PHE 13 -.2986 .7639 999.9900 999.9900 -.7419 -.0922 .4741 .4770 .4758 .1349 14 ILE 14 -.2299 -2.2551 999.9900 999.9900 -.8571 -1.1141 -.2618 .1838 -.0019 -.6840 15 SER 15 .5661 999.9900 -.0289 999.9900 .3425 .2932 .5377 .3874 .4500 .3609 16 GLU 16 -.2326 -2.8418 999.9900 .3501 -2.5035 -1.3070 -.0049 .3967 .2294 -.8060 17 LYS 17 -2.0221 1.2989 999.9900 .5368 -1.4057 -.2111 -.3981 .3237 .0229 -.1614 18 SER 18 .4640 999.9900 -.0289 999.9900 .5215 .3189 -.1449 .5869 .2820 .2797 19 SER 19 .6980 999.9900 -.7153 999.9900 .0747 .0191 .5613 .5613 .5613 .2360 20 LYS 20 -1.4779 .9683 999.9900 1.3759 .6576 .5799 -.5951 .5812 .0911 .4123 21 SER 21 .2423 999.9900 -.0289 999.9900 .7576 .3237 -.4502 .2781 -.0254 .1598 22 LEU 22 -.1596 -1.8410 999.9900 999.9900 .1683 -.6108 -1.5149 .1340 -.5530 -.6426 23 GLU 23 -.7937 -.4402 999.9900 -1.0323 .3223 -.4860 -.2280 .4076 .1427 -.2941 24 ILE 24 .0718 -2.2551 999.9900 999.9900 .7362 -.4824 .0233 .4539 .2744 -.1940 25 PRO 25 -.3960 999.9900 999.9900 999.9900 .2426 -.0767 .4896 .4980 .4945 .2086 26 LEU 26 1.1349 -1.4996 999.9900 999.9900 .7753 .1369 .3321 .5650 .4680 .2615 27 GLY 27 .4759 999.9900 999.9900 999.9900 .3016 .3887 .6202 .6977 .6633 .5239 28 PHE 28 .0766 .3244 999.9900 999.9900 -.0962 .1016 .1045 .4659 .3153 .1750 29 ASN 29 1.1272 -.0252 999.9900 999.9900 .1585 .4202 -.3010 .0249 -.1109 .1969 30 GLU 30 .8733 .7809 999.9900 .3501 -1.0906 .2284 .1333 .0712 .0971 .1864 31 TYR 31 .3338 .7834 999.9900 999.9900 .5127 .5433 .1372 .3389 .2548 .4212 32 PHE 32 -1.9971 -.9508 999.9900 999.9900 -2.2412 -1.7297 .0329 -.8634 -.4900 -1.2039 33 PRO 33 .3725 999.9900 999.9900 999.9900 -1.3105 -.4690 -2.4794 .0067 -1.0292 -.8527 34 ALA 34 -.4433 999.9900 999.9900 999.9900 -3.1661 -1.8047 .2656 .3834 .3343 -.7401 35 PRO 35 .0321 999.9900 999.9900 999.9900 -1.6867 -.8273 -.3570 .1578 -.0567 -.4635 36 PHE 36 -1.3242 .8160 999.9900 999.9900 .2815 -.0756 .0944 .5129 .3385 .0761 37 PRO 37 -1.3581 999.9900 999.9900 999.9900 .2989 -.5296 -.2410 .6457 .2763 -.1636 38 ILE 38 -2.0621 -.0177 999.9900 999.9900 .1689 -.6370 .0232 .5073 .3056 -.2761 39 THR 39 .2564 999.9900 .4804 999.9900 .5490 .4286 -1.2938 .6005 -.1888 .1185 40 VAL 40 -.0523 999.9900 .1416 999.9900 .5258 .2051 -.4648 .3380 .0035 .0977 41 ASP 41 -.5526 -.5192 999.9900 999.9900 .5431 -.1762 -.1760 .4722 .2021 -.0465 42 LEU 42 .1006 .8730 999.9900 999.9900 .4227 .4654 -1.2440 .3897 -.2910 .1084 43 LEU 43 .0762 -2.1315 999.9900 999.9900 .4227 -.5442 -.8464 .3918 -.1241 -.4174 44 ASP 44 -1.3478 -3.7306 999.9900 999.9900 .1786 -1.6333 -.3756 .1427 -.0732 -1.0265 45 TYR 45 .0017 .2884 999.9900 999.9900 .3421 .2107 .3836 .2454 .3030 .2522 46 SER 46 .4341 999.9900 .3727 999.9900 .3088 .3719 .5505 .6009 .5799 .4534 47 GLY 47 .1123 999.9900 999.9900 999.9900 .2782 .1952 .4146 .5682 .4999 .3433 48 ARG 48 -.5733 -2.8571 999.9900 .7862 .5247 -.2667 -.3249 .2134 -.0109 -.2064 49 SER 49 .0374 999.9900 -.0289 999.9900 .0290 .0125 -.0844 .4973 .2549 .0901 50 TRP 50 -.2452 -.7344 999.9900 999.9900 -.9146 -.6314 .1516 .4770 .3414 -.2531 51 THR 51 -.2319 999.9900 .2916 999.9900 -1.6680 -.5361 -.2141 .5746 .2460 -.2495 52 VAL 52 -.3637 999.9900 -.2457 999.9900 .4426 -.0556 .4181 .3093 .3546 .1121 53 ARG 53 -.4063 1.0644 999.9900 1.0856 -.5739 .4510 .3982 .5772 .5026 .4615 54 MET 54 -.3206 .5321 999.9900 .9587 -.3043 .2165 .3084 .5792 .4664 .2923 55 LYS 55 -.1919 -2.1617 999.9900 .8769 -2.6618 -.6523 .5747 .1031 .2996 -.3691 56 LYS 56 -.7069 -.2432 999.9900 .5368 -1.2036 -.2160 -2.7729 -.6779 -1.5508 -.6472 57 ARG 57 -1.3391 .7037 999.9900 .1593 .3956 .0158 -.0585 .3711 .1921 .0559 58 GLY 58 -1.9441 999.9900 999.9900 999.9900 .6270 -.6586 -1.2527 .6224 -.2110 -.4869 59 GLU 59 -.7734 1.0525 999.9900 -1.0323 .2101 -.1358 .2499 .6615 .4900 .0614 60 LYS 60 -.4529 -.0529 999.9900 .1731 .6340 .0949 .4726 .4870 .4810 .2048 61 VAL 61 .3116 999.9900 .1416 999.9900 -.3121 .0471 -.1372 .6295 .3100 .1267 62 PHE 62 -.0017 .8190 999.9900 999.9900 -1.2178 -.1335 -2.0307 .4407 -.5890 -.3981 63 LEU 63 -.8349 .0493 999.9900 999.9900 -3.2047 -1.3301 -.4400 -.1223 -.2547 -.9105 64 THR 64 -4.2065 999.9900 .4804 999.9900 -.8522 -1.5261 -.0901 .2001 .0792 -.8937 65 VAL 65 -.4192 999.9900 -1.0788 999.9900 -.8010 -.7663 .2670 .4255 .3595 -.3213 66 GLY 66 -1.3851 999.9900 999.9900 999.9900 -1.0172 -1.2011 -.5772 .4218 -.0222 -.6394 67 TRP 67 .9492 .0052 999.9900 999.9900 .8342 .5962 -.1362 .4622 .2129 .4229 68 GLU 68 .3258 -.3402 999.9900 -1.0323 .2865 -.1901 .1500 .3847 .2869 -.0376 69 ASN 69 .9310 -1.3461 999.9900 999.9900 .6279 .0709 .1810 .5206 .3791 .1829 70 PHE 70 .6259 -.1636 999.9900 999.9900 -.0962 .1220 .4575 .2826 .3555 .2212 71 VAL 71 1.0462 999.9900 -1.0788 999.9900 .5258 .1644 .0090 .6210 .3660 .2247 72 LYS 72 .6780 .2165 999.9900 .8416 -.2707 .4614 .3440 .4923 .4305 .4490 73 ASP 73 1.3227 -1.4542 999.9900 999.9900 -.1266 -.0860 -.2802 .6229 .2466 .0169 74 ASN 74 -.8722 -.5828 999.9900 999.9900 -1.7070 -1.0540 -.2194 .1903 .0196 -.6382 75 ASN 75 -2.5793 -1.2512 999.9900 999.9900 .5588 -1.0905 -.4532 -.7134 -.6050 -.8876 76 LEU 76 -.0766 -1.9410 999.9900 999.9900 -1.8015 -1.2730 -2.4647 -.8791 -1.5398 -1.4326 77 GLU 77 -1.1136 -.4402 999.9900 -1.0323 .4218 -.5411 .1532 .4500 .3263 -.2602 78 ASP 78 -.9954 -.5059 999.9900 999.9900 -.1878 -.5630 .1714 .4842 .3538 -.2067 79 GLY 79 -1.3026 999.9900 999.9900 999.9900 -1.2432 -1.2729 .5292 .5974 .5671 -.3548 80 LYS 80 -.2400 1.2989 999.9900 1.2407 -.3378 .6405 .0067 .4819 .2839 .5273 81 TYR 81 .2346 .8258 999.9900 999.9900 .6984 .5863 -1.2274 .6113 -.1548 .2285 82 LEU 82 -.6392 -1.9410 999.9900 999.9900 -1.5756 -1.3853 -.9031 .2806 -.2126 -.9556 83 GLN 83 -.1966 .9813 999.9900 1.3059 -2.2865 -.0490 -.7523 .1569 -.2219 -.1319 84 PHE 84 -.2457 .5902 999.9900 999.9900 -.0962 .0827 -.0451 -.0604 -.0541 .0285 85 ILE 85 .2768 .2838 999.9900 999.9900 .4509 .3371 .4075 .6659 .5582 .4170 86 TYR 86 .0500 -.9448 999.9900 999.9900 .2769 -.2060 .2719 .4391 .3695 .0186 87 ASP 87 .3371 -.3623 999.9900 999.9900 -1.1781 -.4011 .0127 .1047 .0663 -.2172 88 ARG 88 -1.3837 -.2995 999.9900 .5548 .7064 .0266 -.1563 .1027 -.0052 .0113 89 ASP 89 -1.6275 -1.2611 999.9900 999.9900 .4469 -.8139 -1.4191 -.4082 -.8294 -.8538 90 ARG 90 -.5383 -.0419 999.9900 .6901 .8581 .3316 .4959 .6368 .5781 .3987 91 THR 91 .2328 999.9900 .0483 999.9900 -1.1761 -.2983 .1181 .6379 .4213 -.0278 92 PHE 92 -.0017 .1608 999.9900 999.9900 .3981 .1857 -.1190 .4876 .2349 .1852 93 TYR 93 .0686 .3565 999.9900 999.9900 .5630 .3293 .3602 .6041 .5025 .3905 94 VAL 94 .3894 999.9900 -.5532 999.9900 .5776 .1379 .3972 .6777 .5608 .2977 95 ILE 95 .2768 -3.0500 999.9900 999.9900 -.8571 -1.2101 .3032 .3722 .3435 -.5910 96 ILE 96 -.0022 .4983 999.9900 999.9900 .1133 .2031 .0662 .6229 .3909 .2597 97 TYR 97 -.4658 .8258 999.9900 999.9900 -.5629 -.0676 -1.1185 .3129 -.2835 -.2017 98 GLY 98 -3.4864 999.9900 999.9900 999.9900 -.7584 -2.1224 -.2375 .0317 -.0879 -1.1126 99 HIS 99 -1.6168 -2.4183 999.9900 999.9900 -1.6368 -1.8906 .3409 .3679 .3567 -.9926 100 ASN 100 -3.4329 -.2921 999.9900 999.9900 -.2632 -1.3294 -.6416 -.6334 -.6368 -1.0526 101 MET 101 -.3063 .5321 999.9900 .9587 .0476 .3080 -.1663 .6492 .3094 .2858 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 -.2555 -.0661 -.1472 -.0640 Means: -.4268 -.4111 -.0999 .5012 -.2212 -.2309 -.1551 .3551 .1416 -.1042 2.00 refined_2