1 MET 1 999.9900 -1.5870 999.9900 .9587 .3104 -.1060 .0547 .4334 .2613 .0340 2 GLY 2 -.2363 999.9900 999.9900 999.9900 -.0291 -.1327 .2621 .4438 .3630 .1101 3 HIS 3 -3.0884 .8055 999.9900 999.9900 -.0263 -.7697 .0292 -.0960 -.0438 -.4752 4 HIS 4 -.8113 -1.0384 999.9900 999.9900 .1122 -.5791 .1509 .6484 .4411 -.1876 5 HIS 5 .1079 .2436 999.9900 999.9900 .5967 .3161 -.3209 .3812 .0886 .2017 6 HIS 6 -1.9498 .3416 999.9900 999.9900 -1.6368 -1.0817 -1.3731 .5525 -.2499 -.8131 7 HIS 7 -.6701 -.9211 999.9900 999.9900 -1.6368 -1.0760 .2647 .2115 .2336 -.5504 8 HIS 8 -.9818 -.2312 999.9900 999.9900 .4328 -.2601 -.3389 .2988 .0331 -.1640 9 LEU 9 -1.2649 .8710 999.9900 999.9900 .0933 -.1002 -.0252 .6483 .3677 .0645 10 GLU 10 -1.3743 -2.8418 999.9900 -1.0323 .2101 -1.2596 -.0258 .1627 .0841 -.8169 11 MET 11 -.8637 .8879 999.9900 .9587 -1.9874 -.2511 .4567 .5810 .5292 .0055 12 ALA 12 -3.4646 999.9900 999.9900 999.9900 -.1496 -1.8071 -.0116 .1015 .0544 -.8811 13 SER 13 -.5771 999.9900 -.7153 999.9900 -.7427 -.6784 -1.1836 .5455 -.1750 -.5347 14 GLU 14 -3.2255 .7809 999.9900 -1.0323 -.4821 -.9898 -.0199 .1940 .1049 -.6308 15 GLU 15 -3.2255 -.2670 999.9900 .3501 -1.5390 -1.1704 .0872 .3239 .2253 -.7117 16 GLY 16 -.1011 999.9900 999.9900 999.9900 .0951 -.0030 .0232 .3348 .1963 .0880 17 GLN 17 -.2568 -2.6982 999.9900 1.3059 .6605 -.2471 -2.2667 -1.4472 -1.7886 -.7837 18 VAL 18 .4158 999.9900 .2799 999.9900 .8960 .5306 .0595 -.1712 -.0751 .2960 19 ILE 19 .2768 .6227 999.9900 999.9900 .7362 .5452 .0230 .2463 .1533 .3810 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .7881 -.3309 .2462 .6390 .4753 .0558 21 CYS 21 .0411 999.9900 .1296 999.9900 1.1923 .4543 -.2696 .4865 .1714 .3160 22 HIS 22 -.4447 1.3140 999.9900 999.9900 .7352 .5348 .3115 .6367 .5012 .5105 23 THR 23 .1631 999.9900 .9776 999.9900 .4826 .5411 .1310 .6095 .4101 .4728 24 VAL 24 .5660 999.9900 -1.0788 999.9900 .8778 .1217 .4406 .6286 .5503 .2868 25 GLU 25 .8733 .7809 999.9900 -1.0323 .4218 .2609 .5854 .6526 .6246 .3803 26 THR 26 1.2375 999.9900 .2916 999.9900 .9813 .8368 .5771 .6579 .6242 .7491 27 TRP 27 .3500 -.3628 999.9900 999.9900 .8342 .2738 .5770 .6470 .6178 .4091 28 ASN 28 1.3908 -1.4522 999.9900 999.9900 .5588 .1658 .6492 .6298 .6379 .3553 29 GLU 29 .8733 -.2267 999.9900 -1.0323 .5923 .0516 .5896 .5319 .5559 .2213 30 GLN 30 1.2265 .4956 999.9900 1.3059 .9038 .9829 -.0758 .6031 .3202 .7432 31 LEU 31 .9913 .8847 999.9900 999.9900 .7348 .8703 -.8427 .6062 .0025 .4748 32 GLN 32 1.2265 -2.6982 999.9900 1.3059 .1963 .0076 .2478 .2085 .2249 .0811 33 LYS 33 1.2214 .8596 999.9900 .3546 .7872 .7155 .5724 .6200 .6002 .6814 34 ALA 34 .6496 999.9900 999.9900 999.9900 .2428 .4462 .4778 .6969 .6056 .5168 35 ASN 35 -.1896 -.2034 999.9900 999.9900 -.8850 -.4260 .4717 .4650 .4678 -.0683 36 GLU 36 .8604 .7809 999.9900 -1.0323 .4526 .2654 .3299 .6230 .5009 .3357 37 SER 37 -.3100 999.9900 .6576 999.9900 .3749 .2409 -.1990 .5383 .2311 .2124 38 LYS 38 -1.4130 .3782 999.9900 -.0770 -.4892 -.3356 -.0565 -.1536 -.1131 -.2697 39 THR 39 -.1996 999.9900 -.8810 999.9900 .7766 -.1013 -.2882 .4300 .1307 -.0324 40 LEU 40 -.2787 -1.4036 999.9900 999.9900 .1683 -.5047 -.1303 .2848 .1118 -.2719 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .1378 -.2882 .2331 .5315 .4072 -.0200 42 VAL 42 .5686 999.9900 .7395 999.9900 -.4490 .2864 .3752 .5644 .4856 .3597 43 VAL 43 .0815 999.9900 -.2457 999.9900 -.8010 -.3217 .3873 .6069 .5154 .0058 44 ASP 44 -.6569 -.7152 999.9900 999.9900 -.1266 -.4996 .1169 .5578 .3741 -.1648 45 PHE 45 -.2560 .1608 999.9900 999.9900 -.7419 -.2790 -1.2195 .4551 -.2426 -.3203 46 THR 46 -.5830 999.9900 -.8810 999.9900 -.3332 -.5991 -.4446 .2588 -.0343 -.3966 47 ALA 47 -.5406 999.9900 999.9900 999.9900 .2428 -.1489 -.6358 .5185 .0375 -.1038 48 SER 48 .6370 999.9900 .6576 999.9900 .5215 .6054 .4058 .6125 .5264 .5669 49 TRP 49 -1.1250 .1696 999.9900 999.9900 1.0323 .0256 .4647 .0971 .2503 .1277 50 CYS 50 .0411 -2.0054 999.9900 .2382 -.6280 -.5885 .5236 -.0339 .1984 -.3107 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .2782 -.3818 .0960 -.4429 -.2034 -.2777 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6931 .6551 .2712 .4236 .3601 .5013 53 CYS 53 1.0621 -2.0054 999.9900 .2382 1.0610 .0890 .1744 .3611 .2833 .1486 54 ARG 54 .6655 .7078 999.9900 .1593 -.0022 .3379 .6319 .4642 .5341 .3980 55 PHE 55 -.0970 .7639 999.9900 999.9900 -.0962 .1902 .5130 .5927 .5595 .3353 56 ILE 56 -1.4952 -1.1818 999.9900 999.9900 .2717 -.8018 .1637 .5143 .3682 -.3455 57 ALA 57 .8241 999.9900 999.9900 999.9900 .2908 .5575 -.5193 -.4733 -.4924 .0306 58 PRO 58 .6171 999.9900 999.9900 999.9900 .7944 .7058 .5846 .6137 .6016 .6524 59 PHE 59 .0766 .4845 999.9900 999.9900 .2172 .2594 .6623 .5120 .5746 .3905 60 PHE 60 .6090 .7639 999.9900 999.9900 .2172 .5300 .5750 .5106 .5374 .5351 61 ALA 61 .5364 999.9900 999.9900 999.9900 -.1129 .2118 .6728 .6618 .6664 .4396 62 ASP 62 1.3227 -.5059 999.9900 999.9900 -.3974 .1398 -.1297 .3281 .1373 .1236 63 LEU 63 .8786 -2.3037 999.9900 999.9900 .0933 -.4440 .5556 .0422 .2561 -.1468 64 ALA 64 .8001 999.9900 999.9900 999.9900 .8152 .8077 .6147 .6521 .6365 .7205 65 LYS 65 .3654 1.1488 999.9900 .9443 -1.0384 .4729 .5837 .6506 .6227 .5141 66 LYS 66 -.2978 1.1488 999.9900 1.4207 .1791 .7743 .4151 .2574 .3231 .6492 67 LEU 67 -1.5047 -1.6805 999.9900 999.9900 -.9806 -1.3886 .5173 .5121 .5143 -.6273 68 PRO 68 -1.1138 999.9900 999.9900 999.9900 -1.3105 -1.2122 .4662 .5317 .5044 -.3566 69 ASN 69 .2737 1.0524 999.9900 999.9900 .5588 .6283 .0923 .6279 .4048 .5210 70 VAL 70 .1037 999.9900 .1416 999.9900 .8960 .3805 .0929 .6179 .3991 .3704 71 LEU 71 -.0766 -1.8410 999.9900 999.9900 .6926 -.4083 -.7600 .6398 .0566 -.2690 72 PHE 72 .1097 .0765 999.9900 999.9900 -.0962 .0300 -.5129 .6170 .1462 .0388 73 LEU 73 -.6392 .6031 999.9900 999.9900 .0933 .0190 .2689 .5782 .4493 .1808 74 LYS 74 -.1765 .0632 999.9900 -.4035 .2547 -.1332 -1.1772 .5143 -.1905 -.1898 75 VAL 75 .3894 999.9900 .9747 999.9900 -.3121 .3507 .2074 .6627 .4730 .3844 76 ASP 76 -.1054 -1.1062 999.9900 999.9900 -1.8780 -1.0299 -1.0034 .3718 -.2012 -.7442 77 THR 77 .1314 999.9900 .4804 999.9900 -.1184 .1645 .3223 .4430 .3927 .2518 78 ASP 78 .2706 -1.1062 999.9900 999.9900 .5121 -.1078 .4745 .2744 .3578 .0851 79 GLU 79 -1.4314 .5461 999.9900 -1.0323 -.3984 -.5790 .0189 .1942 .1212 -.3505 80 LEU 80 -2.0617 -1.4996 999.9900 999.9900 -1.8015 -1.7876 -.3236 .3594 .0748 -1.0654 81 LYS 81 .8536 .7597 999.9900 1.4536 .8827 1.0806 .3393 .4566 .4077 .8856 82 SER 82 .8651 999.9900 -.7153 999.9900 -.7427 -.1977 .2804 .5584 .4426 .0492 83 VAL 83 .9834 999.9900 .4980 999.9900 .5776 .6863 .6561 .6460 .6502 .6722 84 ALA 84 .6648 999.9900 999.9900 999.9900 .7881 .7264 .4850 .6683 .5919 .6515 85 SER 85 1.1864 999.9900 .3727 999.9900 .5215 .6935 .5512 .6286 .5964 .6521 86 ASP 86 1.3227 -1.3328 999.9900 999.9900 .8336 .2745 .5266 .6125 .5767 .3925 87 TRP 87 -.7928 .5766 999.9900 999.9900 .4467 .0768 .4979 .5668 .5381 .2590 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .7458 -.4897 .3963 .4683 .4383 -.0287 89 ILE 89 -2.0147 -.0414 999.9900 999.9900 .6034 -.4842 .2103 .6219 .4504 -.1241 90 GLN 90 -1.3658 .6816 999.9900 1.3059 .5636 .2963 .4141 .6643 .5601 .3773 91 ALA 91 -.8335 999.9900 999.9900 999.9900 -1.3426 -1.0880 .0636 .6091 .3818 -.3759 92 MET 92 -.1025 .6585 999.9900 .9587 -1.9874 -.1182 .3498 .3157 .3299 .0321 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .2989 -.3974 -.5159 .6617 .1711 -.1622 94 THR 94 .4909 999.9900 .0483 999.9900 .6695 .4029 -.4439 .6178 .1754 .2765 95 PHE 95 -.2457 .1608 999.9900 999.9900 -.1944 -.0931 -2.3169 .4390 -.7093 -.4314 96 MET 96 -.3206 .5321 999.9900 .9587 .0476 .3045 -1.4672 .4870 -.3273 .0396 97 PHE 97 -.2255 .5510 999.9900 999.9900 -.0075 .1060 -1.8237 .3394 -.5619 -.2333 98 LEU 98 -.9033 -2.9612 999.9900 999.9900 -1.0998 -1.6547 -1.4728 .2177 -.4867 -1.2439 99 LYS 99 -.6960 .4325 999.9900 -.0397 -.5755 -.1837 -.1545 .5445 .2533 -.0755 100 GLU 100 -1.4945 1.1195 999.9900 -1.0323 .7127 -.1736 .5004 .3374 .4053 .0239 101 GLY 101 .8709 999.9900 999.9900 999.9900 -.3938 .2386 .6497 .6108 .6281 .4344 102 LYS 102 -.1867 1.0637 999.9900 .9587 .8827 .7354 .5315 .5538 .5445 .6803 103 ILE 103 -.4972 .6227 999.9900 999.9900 .4912 .2056 .4492 .6855 .5871 .3503 104 LEU 104 -2.5767 .8847 999.9900 999.9900 -.9806 -.8908 -.2264 .6305 .2734 -.4537 105 ASP 105 -.6293 -2.0928 999.9900 999.9900 .6856 -.6789 -.6247 .5669 .0704 -.4189 106 LYS 106 -.2978 -1.8181 999.9900 1.0822 .7669 .1631 -.5429 .2737 -.0665 .0780 107 VAL 107 .4077 999.9900 .4980 999.9900 .5258 .4772 .0650 .5533 .3498 .4100 108 VAL 108 -.3818 999.9900 -1.0788 999.9900 .6734 -.2624 .0310 .4488 .2747 -.0615 109 GLY 109 -.7692 999.9900 999.9900 999.9900 .8897 .0603 .0271 .4435 .2585 .1478 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 -1.0083 -1.2649 -.6484 .5038 .0237 -.6686 111 LYS 111 -.7885 -1.6955 999.9900 .6506 -1.2036 -.4773 -.8953 .0442 -.3473 -.4625 112 LYS 112 .6751 .8340 999.9900 .3546 .7460 .5929 .0002 .4887 .2851 .4933 113 ASP 113 .9921 -.2599 999.9900 999.9900 .5431 .4251 .3615 .6360 .5217 .4546 114 GLU 114 .8733 -.3719 999.9900 .3501 .5112 .3407 .5586 .6557 .6152 .4295 115 LEU 115 .2902 .3099 999.9900 999.9900 .4227 .3409 .4806 .6661 .5888 .4339 116 GLN 116 .9732 -.7562 999.9900 1.3059 .6133 .5340 .2120 -.1756 -.0141 .3621 117 SER 117 .9076 999.9900 -.7153 999.9900 -.0193 .0577 .3426 .6354 .5134 .2302 118 THR 118 .8748 999.9900 .0483 999.9900 -.1848 .2461 .6218 .4349 .5127 .3590 119 ILE 119 1.0067 .6227 999.9900 999.9900 .7045 .7780 .4351 .5660 .5115 .6670 120 ALA 120 .8001 999.9900 999.9900 999.9900 .0212 .4107 .6087 .6739 .6467 .5260 121 LYS 121 .9480 1.0562 999.9900 .6506 -.8987 .4813 -.4928 -.2597 -.3569 .2363 122 HIS 122 -.3228 .5385 999.9900 999.9900 -.1902 .0085 .4496 .5797 .5255 .2109 123 LEU 123 -.4979 -1.0719 999.9900 999.9900 .9730 -.1989 -.1109 .0691 -.0059 -.1277 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .2052 .4250 .3308 .3151 Means: -.1668 -.1941 -.0248 .4203 .0909 -.0142 .0344 .4323 .2661 .0816 2.00 refined_9