1 MET 1 999.9900 .5321 999.9900 .9587 .0476 .5128 .5182 .6972 .6158 .5508 2 GLY 2 -2.2927 999.9900 999.9900 999.9900 .9364 -.6781 .0129 .5855 .3310 -.1895 3 HIS 3 -3.0884 -.8163 999.9900 999.9900 1.0097 -.9650 -.3963 -.3694 -.3806 -.7321 4 HIS 4 -.8113 -2.0147 999.9900 999.9900 -.6493 -1.1584 .2865 .6735 .5122 -.5031 5 HIS 5 -2.1861 .0958 999.9900 999.9900 .3381 -.5841 .2988 -.0507 .0949 -.3008 6 HIS 6 .1079 -.3484 999.9900 999.9900 -.6493 -.2966 .0957 -.3315 -.1535 -.2251 7 HIS 7 -3.0884 .4588 999.9900 999.9900 .5967 -.6776 -.1932 .0688 -.0404 -.4315 8 HIS 8 -.4447 -.3484 999.9900 999.9900 .2322 -.1870 -.4982 .2655 -.0527 -.1587 9 LEU 9 -1.6261 .8730 999.9900 999.9900 -.6084 -.4538 .1205 .5716 .3837 -.1339 10 GLU 10 -.3484 -.3559 999.9900 .3501 .4526 .0246 .4109 .5809 .5100 .1817 11 MET 11 -2.2339 .5321 999.9900 .9587 .9122 .0423 .1393 .3772 .2781 .1142 12 ALA 12 -1.9174 999.9900 999.9900 999.9900 .7881 -.5647 -.0521 .5776 .3152 -.1510 13 SER 13 -.6100 999.9900 -.7153 999.9900 .7576 -.1892 .4299 .1369 .2590 -.0002 14 GLU 14 -1.3222 -.9977 999.9900 -1.0323 -.4821 -.9586 -.7478 .4489 -.0498 -.6889 15 GLU 15 -.7937 -2.8418 999.9900 1.1588 -2.5035 -1.2451 .1970 -1.0261 -.5165 -.9682 16 GLY 16 .7683 999.9900 999.9900 999.9900 -1.3818 -.3068 .4246 .5820 .5121 .0983 17 GLN 17 -.1966 -.0698 999.9900 1.3059 -.5521 .1218 -1.7023 -.1553 -.7999 -.2284 18 VAL 18 .5686 999.9900 .3968 999.9900 .8778 .6144 .3091 -.0707 .0875 .4163 19 ILE 19 -.4647 -.0177 999.9900 999.9900 .7362 .0846 .2414 .4629 .3706 .1916 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .5367 -.4566 -.0946 .6457 .3372 -.0905 21 CYS 21 .1910 999.9900 .1296 999.9900 -.3261 -.0018 -1.3939 .5819 -.2413 -.1635 22 HIS 22 -.9209 .6809 999.9900 999.9900 -.1902 -.1434 .1673 .5723 .4036 .0619 23 THR 23 .1314 999.9900 -.8810 999.9900 .6695 -.0267 .4299 .6509 .5588 .2001 24 VAL 24 -.2793 999.9900 -.2457 999.9900 -.3121 -.2790 .3266 .4337 .3891 -.0154 25 GLU 25 .1185 -.3249 999.9900 1.1588 1.0761 .5071 .6287 .5770 .5985 .5390 26 THR 26 1.1372 999.9900 .2916 999.9900 .4476 .6255 .5744 .5713 .5726 .6044 27 TRP 27 .3500 .6993 999.9900 999.9900 -.9146 .0449 .3817 .5242 .4648 .2081 28 ASN 28 1.1272 .1235 999.9900 999.9900 .1585 .4697 .5254 .5313 .5288 .4932 29 GLU 29 .8733 .7809 999.9900 .3501 .7127 .6792 .6486 .6263 .6356 .6653 30 GLN 30 1.2265 .0182 999.9900 1.3059 .6133 .7910 -.2211 .6085 .2628 .5919 31 LEU 31 .8442 .8847 999.9900 999.9900 .7139 .8143 -1.4332 .6551 -.2150 .3330 32 GLN 32 1.0064 .6267 999.9900 1.3059 .6605 .8999 .6130 .6287 .6221 .8069 33 LYS 33 1.0838 .8340 999.9900 .2495 .7460 .6326 .5155 .5990 .5642 .6111 34 ALA 34 .6496 999.9900 999.9900 999.9900 .8018 .7257 .5707 .6632 .6247 .6713 35 ASN 35 .2867 -1.5725 999.9900 999.9900 .6279 -.2193 .0483 .2613 .1725 -.0697 36 GLU 36 1.0761 .7809 999.9900 .3501 -.3220 .4713 .5055 .5165 .5119 .4845 37 SER 37 .1093 999.9900 .3727 999.9900 .5215 .3345 .4437 .5991 .5344 .4093 38 LYS 38 -1.2734 1.2989 999.9900 .2868 .6340 .2466 -.3912 .5790 .1747 .2030 39 THR 39 -.3748 999.9900 .0483 999.9900 .7246 .1327 -1.8821 .5687 -.4525 -.1831 40 LEU 40 -.1836 -1.4036 999.9900 999.9900 -1.5756 -1.0543 -.4255 .1381 -.0967 -.6900 41 VAL 41 .4158 999.9900 -1.0788 999.9900 .5258 -.0457 .1143 .5263 .3546 .1007 42 VAL 42 .3116 999.9900 -1.0788 999.9900 -.7002 -.4891 .0438 .5715 .3516 -.1704 43 VAL 43 .5686 999.9900 .7395 999.9900 -1.0415 .0889 .4033 .6244 .5323 .2588 44 ASP 44 -.0277 -1.7105 999.9900 999.9900 -.7687 -.8356 .4746 .5015 .4903 -.3062 45 PHE 45 -.3673 .8160 999.9900 999.9900 -1.2178 -.2564 -.0691 .5729 .3054 -.0531 46 THR 46 -.0676 999.9900 -.2947 999.9900 .4476 .0284 .2450 .5190 .4048 .1699 47 ALA 47 -.5406 999.9900 999.9900 999.9900 .5367 -.0019 .2494 .5128 .4030 .1896 48 SER 48 1.0911 999.9900 .3727 999.9900 .2374 .5671 .4811 .4350 .4542 .5234 49 TRP 49 -1.3140 .0052 999.9900 999.9900 -.1614 -.4901 .5160 .6107 .5712 -.0687 50 CYS 50 .0411 -1.0630 999.9900 .2382 1.1923 .1021 .6350 .6865 .6651 .2884 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .4883 -.3363 .2839 .1875 .2303 -.0503 52 PRO 52 .0003 999.9900 999.9900 999.9900 .8563 .4283 .3183 .4728 .4084 .4119 53 CYS 53 1.4696 -1.5342 999.9900 .2382 .5249 .1746 .4654 .4242 .4414 .2647 54 ARG 54 .8469 .8024 999.9900 1.4811 .8581 1.0939 .5763 .3094 .4206 .9079 55 PHE 55 .0766 .6387 999.9900 999.9900 .1482 .2878 .4737 .4995 .4888 .3673 56 ILE 56 -1.3063 -1.1818 999.9900 999.9900 .5300 -.6527 .3810 .5624 .4868 -.2029 57 ALA 57 .6648 999.9900 999.9900 999.9900 .9520 .8084 -.4396 -.3208 -.3703 .2141 58 PRO 58 .4698 999.9900 999.9900 999.9900 .4949 .4824 .5082 .5604 .5386 .5083 59 PHE 59 .8041 .4845 999.9900 999.9900 .2815 .5234 .5949 .6099 .6036 .5550 60 PHE 60 .6090 .7639 999.9900 999.9900 .2815 .5514 .5143 .5612 .5417 .5460 61 ALA 61 .5364 999.9900 999.9900 999.9900 .3365 .4365 .6845 .6457 .6618 .5508 62 ASP 62 1.1285 -.4801 999.9900 999.9900 -1.1781 -.1766 -.4249 .3729 .0405 -.1163 63 LEU 63 .9913 .8847 999.9900 999.9900 .4227 .7662 .2039 .5170 .3865 .6039 64 ALA 64 .8001 999.9900 999.9900 999.9900 .4419 .6210 .0394 .5390 .3308 .4551 65 LYS 65 .9480 .3079 999.9900 1.0897 .4783 .7828 .4074 -.4061 -.0672 .5593 66 LYS 66 -.6960 1.2989 999.9900 .6506 .7872 .5383 .5456 .5081 .5238 .5350 67 LEU 67 -1.5047 -1.4996 999.9900 999.9900 -.1229 -1.0424 .4194 .4901 .4606 -.4435 68 PRO 68 -1.4874 999.9900 999.9900 999.9900 .7281 -.3797 .6231 .6642 .6471 .1320 69 ASN 69 -.6931 .3778 999.9900 999.9900 .3587 .0144 .3360 .5802 .4784 .1919 70 VAL 70 -.3682 999.9900 1.0696 999.9900 .6734 .4583 .1490 .5473 .3813 .4142 71 LEU 71 -.4065 -3.3760 999.9900 999.9900 .1683 -1.2047 .0540 .2921 .1929 -.6536 72 PHE 72 -.0721 -1.1403 999.9900 999.9900 .6382 -.1914 -.2756 .5343 .1968 -.0631 73 LEU 73 -.5127 -1.5262 999.9900 999.9900 .5293 -.5032 -.7230 .1819 -.1952 -.4101 74 LYS 74 -.9887 .4277 999.9900 .2495 -1.6664 -.3457 -1.9436 .2820 -.6453 -.4843 75 VAL 75 .5686 999.9900 .8055 999.9900 .0545 .4762 .2073 .6633 .4733 .4598 76 ASP 76 -.3542 -1.1646 999.9900 999.9900 -.3974 -.6387 .0140 .4847 .2886 -.2835 77 THR 77 -.3004 999.9900 -.2947 999.9900 .6112 .0054 .3848 .5538 .4834 .1909 78 ASP 78 .6354 -.5059 999.9900 999.9900 -.6624 -.1776 .4394 .5824 .5228 .0978 79 GLU 79 -.2011 1.2631 999.9900 .3501 .6899 .5255 .0110 .6523 .3850 .4609 80 LEU 80 -3.3085 -1.4996 999.9900 999.9900 .3346 -1.4911 .2407 .5759 .4362 -.7314 81 LYS 81 .9480 -1.8181 999.9900 .8416 .2547 .2135 .3136 .0805 .1776 .2088 82 SER 82 .8651 999.9900 -.7153 999.9900 -.0193 .0435 .6030 .5486 .5712 .2564 83 VAL 83 .7260 999.9900 .5873 999.9900 .8960 .7365 .5744 .5096 .5366 .6587 84 ALA 84 .6648 999.9900 999.9900 999.9900 .4999 .5823 .6819 .5813 .6232 .6070 85 SER 85 .9506 999.9900 -.7153 999.9900 -.0193 .0720 .5563 .6254 .5966 .2795 86 ASP 86 .9921 -.7325 999.9900 999.9900 .6310 .2969 .6219 .6766 .6538 .4378 87 TRP 87 -1.3140 1.2490 999.9900 999.9900 .0811 .0054 .4630 .5766 .5293 .2111 88 ALA 88 -1.7531 999.9900 999.9900 999.9900 .7881 -.4825 .1178 .5298 .3581 -.0793 89 ILE 89 -1.5698 -.0414 999.9900 999.9900 .4089 -.4008 .2909 .6223 .4842 -.0578 90 GLN 90 -1.3658 -2.6982 999.9900 1.3059 .6605 -.5244 .2126 .4187 .3328 -.2444 91 ALA 91 -.6925 999.9900 999.9900 999.9900 -.1879 -.4402 .0229 .6353 .3801 -.0556 92 MET 92 -.1902 .8879 999.9900 .9587 -1.9874 -.0828 .3697 .4791 .4335 .0863 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .1827 -.4555 -.4632 .6796 .2035 -.1736 94 THR 94 .4874 999.9900 -.8810 999.9900 .5164 .0409 -.3045 .4885 .1581 .0613 95 PHE 95 -.2457 .8396 999.9900 999.9900 .0736 .2225 -2.4540 .3887 -.7957 -.2795 96 MET 96 -.7108 .5321 999.9900 .9587 -.8385 -.0146 -.9751 .4466 -.1458 -.0978 97 PHE 97 -.2457 .5510 999.9900 999.9900 .2815 .1956 -1.3643 .2791 -.4057 -.0997 98 LEU 98 -1.1512 -2.5464 999.9900 999.9900 -.7775 -1.4917 -.8903 -.0315 -.3894 -1.0794 99 LYS 99 -.6960 .8340 999.9900 .5131 -.4892 .1350 .1388 .2833 .2231 .1568 100 GLU 100 -1.6894 1.1195 999.9900 -1.0323 -.5746 -.5442 .2075 -.0380 .0643 -.3346 101 GLY 101 .6263 999.9900 999.9900 999.9900 -.3938 .1163 .5952 .6906 .6482 .3796 102 LYS 102 -.3543 1.1488 999.9900 .8261 .3573 .5608 .4040 .2765 .3296 .4978 103 ILE 103 -1.3252 .8778 999.9900 999.9900 -.5989 -.3487 .3774 .6909 .5602 .0044 104 LEU 104 -2.5767 .5236 999.9900 999.9900 -.6084 -.8871 -.2672 .5286 .1971 -.4800 105 ASP 105 -.6293 -.9304 999.9900 999.9900 .8336 -.2421 -.6078 .5217 .0511 -.1624 106 LYS 106 -.2345 -1.8181 999.9900 1.3578 .8457 .3017 -.0860 .3662 .1778 .2556 107 VAL 107 .3758 999.9900 .4980 999.9900 .7810 .5516 .0379 .4952 .3047 .4376 108 VAL 108 .3372 999.9900 -1.0788 999.9900 .7394 -.0007 .0698 .5846 .3701 .1305 109 GLY 109 -.8286 999.9900 999.9900 999.9900 .8277 -.0005 .1220 .4761 .3187 .1493 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 .7458 -.6055 -.1747 .2918 .0974 -.2735 111 LYS 111 -.9887 .1621 999.9900 -.4035 -1.4057 -.6079 -.5718 .0162 -.2288 -.5136 112 LYS 112 .6751 -2.9005 999.9900 1.0171 -.5755 -.1534 .3514 .2369 .2846 -.0255 113 ASP 113 .6354 -.2599 999.9900 999.9900 .5733 .3163 .6070 .6523 .6334 .4416 114 GLU 114 .8733 .8034 999.9900 -1.0323 .2865 .2327 .6282 .5145 .5619 .3456 115 LEU 115 1.1349 .3099 999.9900 999.9900 .7949 .7466 .0519 .4744 .2984 .5532 116 GLN 116 .9732 .8911 999.9900 1.3059 -.0576 .7781 .4652 .5847 .5349 .6937 117 SER 117 .8651 999.9900 -.7153 999.9900 .1597 .1032 .4922 .5394 .5197 .2682 118 THR 118 .7717 999.9900 -.8810 999.9900 -.4170 -.1754 .4072 .5364 .4826 .0835 119 ILE 119 1.0067 .6227 999.9900 999.9900 .6382 .7559 .6083 .5018 .5462 .6756 120 ALA 120 .5799 999.9900 999.9900 999.9900 -.2278 .1761 .6450 .6125 .6260 .4024 121 LYS 121 1.0429 .7114 999.9900 .5368 .7460 .7148 -.0589 .1267 .0493 .5203 122 HIS 122 .3273 .5385 999.9900 999.9900 -1.0138 -.0493 .3196 .4102 .3725 .1164 123 LEU 123 -2.0123 -1.4996 999.9900 999.9900 .9565 -.8518 -.4600 .5722 .1421 -.4886 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .1067 .2615 .1951 .1841 Means: -.2026 -.1685 -.1777 .6273 .1538 .0144 .0901 .4349 .2908 .1108 2.00 refined_7