1 MET 1 999.9900 -2.5481 999.9900 .9587 .8447 -.2483 .3689 .6105 .5007 .0469 2 GLY 2 -3.4864 999.9900 999.9900 999.9900 .8897 -1.2983 .5121 .6059 .5642 -.3697 3 HIS 3 -3.0884 .2086 999.9900 999.9900 .3381 -.8472 .3061 -.0824 .0795 -.4636 4 HIS 4 -.9818 1.0771 999.9900 999.9900 .5185 .2046 .3591 .2544 .2980 .2455 5 HIS 5 -3.0884 -.6348 999.9900 999.9900 -.1902 -1.3044 .3829 -.0843 .1104 -.7230 6 HIS 6 -.1684 1.1207 999.9900 999.9900 .2322 .3949 -.7966 .0933 -.2775 .0962 7 HIS 7 -3.0884 -.0777 999.9900 999.9900 -.1902 -1.1188 -.0755 .3984 .2009 -.6067 8 HIS 8 -1.3805 .6357 999.9900 999.9900 .5185 -.0755 -.5936 .2420 -.1061 -.1156 9 LEU 9 -3.7702 -1.9410 999.9900 999.9900 .1683 -1.8476 -1.7491 -.7446 -1.1631 -1.6073 10 GLU 10 -.8591 -.2670 999.9900 -1.0323 .5390 -.4049 -.0011 .3628 .2111 -.2096 11 MET 11 -1.9811 .5321 999.9900 .9587 .3104 -.0450 .4830 .5546 .5248 .1430 12 ALA 12 -3.4646 999.9900 999.9900 999.9900 -.1129 -1.7887 .1672 .2952 .2419 -.7788 13 SER 13 -1.8383 999.9900 -.7153 999.9900 -2.5979 -1.7172 .5094 .0103 .2183 -.9264 14 GLU 14 -.7937 .7809 999.9900 -1.0323 .1264 -.2297 .1588 .2343 .2028 -.0876 15 GLU 15 -2.1524 -1.7714 999.9900 -1.0323 -1.2865 -1.5607 .0380 .5605 .3428 -.9407 16 GLY 16 1.1448 999.9900 999.9900 999.9900 .6890 .9169 .3770 .5768 .4880 .6969 17 GLN 17 -.4306 -.2368 999.9900 1.3059 1.1269 .4414 -1.4390 .3955 -.3689 .1203 18 VAL 18 -.0951 999.9900 -1.0788 999.9900 .7810 -.1310 .1144 .3123 .2298 .0068 19 ILE 19 -.4647 .6227 999.9900 999.9900 .9338 .3639 .1951 .6019 .4324 .3778 20 ALA 20 -1.0292 999.9900 999.9900 999.9900 .4999 -.2646 -.2327 .6552 .2852 -.0267 21 CYS 21 .2247 999.9900 .1296 999.9900 -.6280 -.0912 -1.2525 .6141 -.1637 -.1824 22 HIS 22 -.4783 .8055 999.9900 999.9900 .9611 .4294 .4210 .4985 .4662 .4416 23 THR 23 .1631 999.9900 .7650 999.9900 -.3332 .1983 .0332 .3880 .2402 .2032 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .0545 -.4345 .2454 .4389 .3583 -.1238 25 GLU 25 .8733 -.8169 999.9900 .3501 .5112 .2294 .2116 .5423 .4045 .2786 26 THR 26 1.2375 999.9900 .0483 999.9900 .8957 .7271 .3032 .5719 .4600 .6113 27 TRP 27 .3015 -.3628 999.9900 999.9900 -.9146 -.3253 .3797 .5624 .4863 -.0068 28 ASN 28 1.3908 .1235 999.9900 999.9900 -.0278 .4955 .5908 .6435 .6216 .5442 29 GLU 29 .7157 .8034 999.9900 -1.0323 .3223 .2023 .5967 .4886 .5337 .3157 30 GLN 30 .9732 -2.2325 999.9900 1.3059 .2680 .0787 -.2207 .5323 .2185 .1044 31 LEU 31 1.1349 .8847 999.9900 999.9900 -.1723 .6158 -.8504 .6546 .0275 .3303 32 GLN 32 .8469 .6816 999.9900 1.3059 .2680 .7756 .4806 .6192 .5615 .7004 33 LYS 33 1.2214 .7568 999.9900 .4405 .8457 .7410 .5836 .6234 .6068 .7017 34 ALA 34 .6496 999.9900 999.9900 999.9900 .4012 .5254 .2656 .6830 .5091 .4999 35 ASN 35 -.1896 .3778 999.9900 999.9900 .1585 .1155 .1407 .1689 .1572 .1313 36 GLU 36 .8733 .7809 999.9900 -1.0323 -1.0906 -.1172 .4183 .4831 .4561 .0721 37 SER 37 -.3643 999.9900 -.7153 999.9900 .1597 -.3066 .3393 .5139 .4411 -.0134 38 LYS 38 -1.3259 -2.1617 999.9900 .2495 .8457 -.4286 -.3068 .2798 .0354 -.3100 39 THR 39 -.3748 999.9900 -.8810 999.9900 .2504 -.3352 -2.8538 .4969 -.8992 -.6725 40 LEU 40 -.2022 -1.4036 999.9900 999.9900 -1.3910 -.9989 -.0905 -.1295 -.1133 -.6434 41 VAL 41 .3116 999.9900 -1.0788 999.9900 -.3121 -.3597 -.0009 .5638 .3285 -.1033 42 VAL 42 .5686 999.9900 .7395 999.9900 -1.3636 -.0185 .1060 .4913 .3308 .1084 43 VAL 43 .4158 999.9900 -.0276 999.9900 .1378 .1753 -.1697 .5858 .2710 .1884 44 ASP 44 -.1930 -1.4542 999.9900 999.9900 .2628 -.4615 .6218 .2245 .3900 -.1076 45 PHE 45 -.4296 .1608 999.9900 999.9900 .4513 .0608 -.2441 .5749 .2336 .1027 46 THR 46 -1.8890 999.9900 -.8810 999.9900 -1.1761 -1.3154 -.5598 .5076 .0629 -.7997 47 ALA 47 -1.0373 999.9900 999.9900 999.9900 -2.5165 -1.7769 .0301 .1848 .1203 -.8347 48 SER 48 .1589 999.9900 -.0289 999.9900 .5215 .2172 .4081 .2382 .3090 .2596 49 TRP 49 -.7409 -.3018 999.9900 999.9900 .7198 -.1077 .2982 .4484 .3858 .0847 50 CYS 50 .0411 -1.2586 999.9900 .2382 .4013 -.1445 .6759 .6582 .6655 .1260 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .7883 -.1863 .2824 .0861 .1734 -.0010 52 PRO 52 .6171 999.9900 999.9900 999.9900 .7944 .7058 .2225 .4825 .3742 .5291 53 CYS 53 .8160 -2.0054 999.9900 .2382 .5249 -.1066 .1007 .5285 .3503 .0338 54 ARG 54 .1485 .7158 999.9900 .1593 -.0761 .2214 .5538 .3414 .4299 .2860 55 PHE 55 .7405 .6387 999.9900 999.9900 -.5721 .2690 .4078 .4864 .4537 .3403 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .2216 -.7042 .2374 .5352 .4111 -.2680 57 ALA 57 .7636 999.9900 999.9900 999.9900 .7881 .7758 -1.1444 -.3781 -.6974 .0073 58 PRO 58 .0235 999.9900 999.9900 999.9900 .7944 .4089 .4189 .5962 .5223 .4583 59 PHE 59 .6090 .8308 999.9900 999.9900 1.0159 .8186 .3619 .5745 .4859 .6784 60 PHE 60 .6090 -.1288 999.9900 999.9900 -1.2178 -.2458 .6660 .4432 .5361 .0744 61 ALA 61 .2107 999.9900 999.9900 999.9900 -.1129 .0489 .6158 .6430 .6317 .3392 62 ASP 62 .6354 -1.7105 999.9900 999.9900 -.1878 -.4210 .3556 .4361 .4026 -.0942 63 LEU 63 .8182 .8847 999.9900 999.9900 .5293 .7441 .4703 .3720 .4130 .6149 64 ALA 64 .8001 999.9900 999.9900 999.9900 .6708 .7354 .6178 .6375 .6293 .6815 65 LYS 65 .0670 .8596 999.9900 1.3809 .3573 .8092 .5559 .6517 .6118 .7505 66 LYS 66 .8536 -.2695 999.9900 -.4035 -.1497 -.0745 .3254 .6987 .5431 .0930 67 LEU 67 -1.5748 .9108 999.9900 999.9900 -1.5756 -.7465 -.0787 .5654 .2970 -.3506 68 PRO 68 -.8358 999.9900 999.9900 999.9900 .4496 -.1931 .6406 .0068 .2709 .0653 69 ASN 69 .9310 -.3237 999.9900 999.9900 .6605 .4226 .2310 .3403 .2948 .3678 70 VAL 70 -.1817 999.9900 .1416 999.9900 .6734 .2111 -.5769 .6100 .1155 .1333 71 LEU 71 -.1596 .5315 999.9900 999.9900 .6486 .3402 .1258 .4314 .3040 .3155 72 PHE 72 .1032 .5589 999.9900 999.9900 .2172 .2931 -.4939 .5093 .0913 .1790 73 LEU 73 -.5127 -1.1113 999.9900 999.9900 .4504 -.3912 -.6711 .1689 -.1811 -.3352 74 LYS 74 -.3609 .5334 999.9900 .3546 .5062 .2776 -2.1026 .4806 -.5957 -.0334 75 VAL 75 .2313 999.9900 .5873 999.9900 .5776 .4654 -.9744 .5585 -.0802 .1961 76 ASP 76 -.0277 -1.1646 999.9900 999.9900 -1.3622 -.8515 -.5100 .4059 .0243 -.5317 77 THR 77 .1314 999.9900 .4804 999.9900 .5490 .3869 .4884 .5641 .5325 .4427 78 ASP 78 .2706 -.4551 999.9900 999.9900 -1.1781 -.4542 -.3906 .3338 .0319 -.2839 79 GLU 79 -1.0314 .6194 999.9900 .3501 .5390 .1193 -.3851 .5197 .1427 .1020 80 LEU 80 -2.5767 .8847 999.9900 999.9900 .6258 -.3554 -.6784 .5499 .0381 -.2389 81 LYS 81 .8536 .3679 999.9900 1.0822 -.4103 .5951 .5850 .6485 .6221 .6013 82 SER 82 .8760 999.9900 -.0289 999.9900 .7576 .5349 .4804 .6644 .5878 .5499 83 VAL 83 1.0462 999.9900 .4980 999.9900 .5776 .7073 .5991 .6040 .6020 .6650 84 ALA 84 .9879 999.9900 999.9900 999.9900 .8152 .9016 .4716 .6579 .5803 .7332 85 SER 85 .8651 999.9900 .6576 999.9900 -.6377 .2950 .3692 .6201 .5155 .3749 86 ASP 86 .9921 -.4551 999.9900 999.9900 .7866 .4412 .4581 .6751 .5847 .4914 87 TRP 87 -.7928 -.1894 999.9900 999.9900 .5918 -.1301 .6720 .4385 .5358 .1440 88 ALA 88 -3.0686 999.9900 999.9900 999.9900 .3801 -1.3442 .2121 .0914 .1417 -.5963 89 ILE 89 -.8627 -.0414 999.9900 999.9900 .4912 -.1376 -.1792 .5849 .2665 -.0014 90 GLN 90 -1.3658 .6816 999.9900 1.3059 -.5521 .0174 .2190 .6821 .4891 .1618 91 ALA 91 -1.0624 999.9900 999.9900 999.9900 .4012 -.3306 -.4384 .6733 .2101 -.1066 92 MET 92 -.2651 .6585 999.9900 .9587 -1.9874 -.1588 .2020 .3458 .2859 -.0146 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 -.2912 -1.4954 -.3973 .6234 .1981 -.6912 94 THR 94 .4909 999.9900 .2916 999.9900 .6695 .4840 -.0674 .6097 .3276 .3989 95 PHE 95 .0900 .1033 999.9900 999.9900 .5495 .2476 -1.9763 .4556 -.5577 -.1556 96 MET 96 -.6343 .5321 999.9900 .9587 .8447 .4253 -1.3768 .5016 -.2811 .1377 97 PHE 97 -.2457 .5510 999.9900 999.9900 .4513 .2522 -1.8912 .2300 -.6538 -.1809 98 LEU 98 -1.2966 -2.5464 999.9900 999.9900 -1.0998 -1.6476 -1.2913 .2751 -.3776 -1.1918 99 LYS 99 -.3099 .4325 999.9900 .5368 .7669 .3926 -.0028 .3176 .1841 .3254 100 GLU 100 -1.4945 1.1195 999.9900 -1.0323 .7127 -.1736 .3581 .4802 .4293 .0239 101 GLY 101 1.0023 999.9900 999.9900 999.9900 -.0291 .4866 .6289 .6908 .6633 .5732 102 LYS 102 -.2075 -2.1617 999.9900 -.0770 -2.6618 -1.0370 .1350 .2440 .1986 -.6866 103 ILE 103 -.8418 .4983 999.9900 999.9900 -.8571 -.4002 .5798 .3011 .4172 -.0640 104 LEU 104 -2.1729 .8847 999.9900 999.9900 -.2242 -.5041 .0260 .5328 .3216 -.1907 105 ASP 105 -.6293 -1.1646 999.9900 999.9900 .5733 -.4069 -.3675 .5071 .1427 -.2162 106 LYS 106 -.3414 .1550 999.9900 .4411 -.5755 .0241 .1834 .6534 .4576 .1367 107 VAL 107 .1158 999.9900 .7395 999.9900 -.5257 .1099 .0924 .2888 .2070 .1422 108 VAL 108 .2313 999.9900 -1.0788 999.9900 .6503 -.0657 .3400 .5508 .4630 .1387 109 GLY 109 -.4135 999.9900 999.9900 999.9900 .5429 .0647 .1875 .4038 .3077 .1802 110 ALA 110 -1.7252 999.9900 999.9900 999.9900 -2.5165 -2.1209 -.1075 .2809 .1191 -1.0171 111 LYS 111 -.4529 1.1776 999.9900 -.4035 -1.0384 -.2241 -1.1179 -.0283 -.4823 -.3238 112 LYS 112 .9451 1.1488 999.9900 .6177 .4783 .7616 -.2199 .5292 .2171 .5882 113 ASP 113 1.0815 -.5059 999.9900 999.9900 .8104 .4620 .5422 .6147 .5845 .5086 114 GLU 114 1.0761 .7809 999.9900 -1.0323 -.1261 .1746 .3957 .6160 .5242 .2850 115 LEU 115 .9913 .3099 999.9900 999.9900 .6708 .6573 .1651 .5326 .3795 .5340 116 GLN 116 1.0064 -.1114 999.9900 1.3059 .6605 .7154 .3636 .3680 .3662 .5988 117 SER 117 1.1864 999.9900 -.7153 999.9900 .7151 .3954 .2606 .6085 .4635 .4110 118 THR 118 .7717 999.9900 .0483 999.9900 -.3332 .1623 .4776 .5236 .5044 .2976 119 ILE 119 1.0115 -.0177 999.9900 999.9900 1.0081 .6673 .5198 .4938 .5047 .6031 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .4148 .6488 .5513 .4377 121 LYS 121 .6780 1.1188 999.9900 .1140 -.4103 .3229 -1.3567 -.1620 -.6598 .0137 122 HIS 122 -.3228 .2086 999.9900 999.9900 .4328 .1062 .6356 .5347 .5767 .2978 123 LEU 123 -1.4828 -2.7185 999.9900 999.9900 .4504 -1.2503 -.1902 .0929 -.0250 -.7696 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .1740 .2095 .1943 .1917 Means: -.2652 -.0837 -.1326 .2891 .0813 -.0478 -.0109 .4307 .2462 .0527 2.00 refined_5