1 MET 1 999.9900 .8879 999.9900 .9587 -1.2625 .1947 .4323 .5145 .4772 .3062 2 GLY 2 -1.9441 999.9900 999.9900 999.9900 -1.0172 -1.4806 .2208 .6109 .4375 -.5324 3 HIS 3 -.6280 .2436 999.9900 999.9900 .5967 .0707 .3219 .0326 .1532 .1134 4 HIS 4 -1.6168 .6357 999.9900 999.9900 .3381 -.2143 .1879 .3726 .2956 -.0165 5 HIS 5 -.4783 1.0771 999.9900 999.9900 .4328 .3439 .0289 .5204 .3156 .3162 6 HIS 6 -.5497 .4588 999.9900 999.9900 .5967 .1686 .0281 .6450 .3880 .2358 7 HIS 7 -.5497 .9162 999.9900 999.9900 -.0263 .1134 -.1275 .6415 .3211 .1708 8 HIS 8 -2.1861 -.8163 999.9900 999.9900 .5967 -.8019 -.0854 .1223 .0357 -.4738 9 LEU 9 -3.0384 -2.4128 999.9900 999.9900 .5293 -1.6406 -.9556 .3004 -.2229 -1.1154 10 GLU 10 -1.4314 -.4584 999.9900 -1.0323 .2101 -.6780 .1377 .4397 .3138 -.3558 11 MET 11 -2.2339 .8373 999.9900 .9587 -.8385 -.3191 .4613 .5310 .5020 -.0474 12 ALA 12 -1.7252 999.9900 999.9900 999.9900 -1.0083 -1.3667 .2974 .2554 .2729 -.5452 13 SER 13 .0135 999.9900 1.2119 999.9900 .5215 .5823 -.7913 .3945 -.0996 .2700 14 GLU 14 -1.3743 -.6497 999.9900 -1.0323 .5923 -.6160 -1.5264 .3591 -.4265 -.6052 15 GLU 15 -1.7894 -.4402 999.9900 -1.0323 -2.5035 -1.4413 -.4191 .0404 -.1511 -1.0240 16 GLY 16 .9055 999.9900 999.9900 999.9900 -.9224 -.0084 .5450 .6284 .5913 .2891 17 GLN 17 -.9041 -.8787 999.9900 1.3059 .5113 .0086 -.7323 -.0561 -.3378 -.1257 18 VAL 18 -.0951 999.9900 -.5532 999.9900 -.1376 -.2620 .3000 .2504 .2711 -.0471 19 ILE 19 -.4647 -3.0500 999.9900 999.9900 .5300 -.9949 .1535 .5555 .3880 -.4552 20 ALA 20 -.9979 999.9900 999.9900 999.9900 .4617 -.2681 -.4114 .6340 .1984 -.0784 21 CYS 21 -.0684 999.9900 .1296 999.9900 .0994 .0536 -1.2377 .6310 -.1476 -.0892 22 HIS 22 -.4447 1.0771 999.9900 999.9900 -.6493 -.0056 .3425 .3923 .3716 .1436 23 THR 23 .0643 999.9900 -.2947 999.9900 .4476 .0724 -.2589 .5578 .2175 .1032 24 VAL 24 -.2793 999.9900 -.2457 999.9900 -.2503 -.2584 .2019 .3468 .2864 -.0453 25 GLU 25 .8733 -.8169 999.9900 .3501 .2865 .1732 .1524 .5606 .3905 .2343 26 THR 26 1.2375 999.9900 .2916 999.9900 .3342 .6211 .6160 .5807 .5954 .6120 27 TRP 27 .3500 .0052 999.9900 999.9900 .4467 .2673 .4638 .3508 .3979 .3233 28 ASN 28 1.3908 .1037 999.9900 999.9900 -.0996 .4650 .6758 .5598 .6081 .5261 29 GLU 29 .7157 -.2267 999.9900 -1.0323 .1264 -.1042 .5823 .5962 .5904 .1269 30 GLN 30 1.2265 .4956 999.9900 1.3059 .7898 .9544 -.6526 .5608 .0553 .6210 31 LEU 31 .6296 .8847 999.9900 999.9900 .4227 .6457 -1.4372 .6500 -.2197 .2300 32 GLN 32 1.2265 .6816 999.9900 1.3059 .1963 .8526 .2708 .6044 .4654 .7142 33 LYS 33 1.2214 .8340 999.9900 1.0897 .8827 1.0235 .5506 .5910 .5742 .8942 34 ALA 34 .6496 999.9900 999.9900 999.9900 .6550 .6523 .4291 .6740 .5720 .6019 35 ASN 35 .2867 -1.2512 999.9900 999.9900 .5588 -.1352 -.1028 .3653 .1703 -.0286 36 GLU 36 .8604 .6046 999.9900 -1.0323 .1264 .1398 .3386 .4993 .4324 .2328 37 SER 37 .1093 999.9900 .3727 999.9900 .5215 .3345 .1634 .5079 .3644 .3349 38 LYS 38 -1.0228 .7114 999.9900 .4996 .5595 .2495 -.6437 .0707 -.2269 .0963 39 THR 39 -.6341 999.9900 .0483 999.9900 .8957 .1033 -.8425 .5623 -.0230 .0059 40 LEU 40 -.2717 .3419 999.9900 999.9900 .7949 .2884 .2391 .3100 .2804 .2828 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .5258 -.0804 .1175 .5184 .3514 .0789 42 VAL 42 .3894 999.9900 .8662 999.9900 -.8010 .1515 .1237 .5687 .3833 .2294 43 VAL 43 .3372 999.9900 .9224 999.9900 -.1923 .3558 .2680 .6300 .4792 .3931 44 ASP 44 -.4836 -1.7105 999.9900 999.9900 -1.0225 -1.0722 .3707 .5945 .5012 -.4503 45 PHE 45 -.2560 .8396 999.9900 999.9900 -.9498 -.1221 .0979 .5452 .3588 .0554 46 THR 46 -.5585 999.9900 -.8810 999.9900 -.2561 -.5652 -.1988 .4914 .2038 -.2806 47 ALA 47 -.9001 999.9900 999.9900 999.9900 -.1129 -.5065 -.0019 .2804 .1628 -.1836 48 SER 48 .7489 999.9900 -.7153 999.9900 .4364 .1567 .5012 .6072 .5630 .3157 49 TRP 49 -.3273 .1696 999.9900 999.9900 .7198 .1874 .5053 .2127 .3346 .2560 50 CYS 50 .0411 -2.0054 999.9900 .2382 -1.7809 -.8768 .5074 -.2769 .0499 -.5461 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .2782 -.3818 .3668 -.4609 -.0930 -.2145 52 PRO 52 .6171 999.9900 999.9900 999.9900 .5793 .5982 -.0482 .4229 .2266 .3928 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .7355 .0076 .1771 .3486 .2772 .0927 54 ARG 54 .6655 .7078 999.9900 1.2208 .0662 .7762 .6065 .6306 .6206 .7312 55 PHE 55 .1779 .8308 999.9900 999.9900 .1482 .3856 .4846 .5227 .5068 .4328 56 ILE 56 -1.4952 -1.1818 999.9900 999.9900 .4089 -.7560 .2369 .5397 .4135 -.2983 57 ALA 57 .6648 999.9900 999.9900 999.9900 .2908 .4778 -.6740 -.3134 -.4636 -.0079 58 PRO 58 .0003 999.9900 999.9900 999.9900 .7281 .3642 .5656 .6506 .6152 .4861 59 PHE 59 .0766 .8308 999.9900 999.9900 .6382 .5152 .3882 .5788 .4994 .5025 60 PHE 60 .6090 .5902 999.9900 999.9900 -.7419 .1524 .6443 .4499 .5309 .3103 61 ALA 61 .5364 999.9900 999.9900 999.9900 .0817 .3091 .6647 .6347 .6472 .4794 62 ASP 62 .9921 -1.7105 999.9900 999.9900 -.4783 -.3989 .3236 .4380 .3903 -.0870 63 LEU 63 .8786 .8847 999.9900 999.9900 .7348 .8327 .4997 .4071 .4457 .6810 64 ALA 64 .8001 999.9900 999.9900 999.9900 .6708 .7354 .5597 .6612 .6189 .6729 65 LYS 65 .0670 .8340 999.9900 .9443 .6576 .6894 .5628 .5566 .5592 .6524 66 LYS 66 .8536 .0632 999.9900 .1140 .1791 .2648 .5692 .6083 .5920 .3573 67 LEU 67 -1.7747 -1.4996 999.9900 999.9900 -1.0998 -1.4580 .3469 .4212 .3902 -.7212 68 PRO 68 -.5342 999.9900 999.9900 999.9900 .9143 .1900 .5633 .5662 .5650 .3774 69 ASN 69 .2737 .7281 999.9900 999.9900 .3127 .4381 .1099 .6890 .4477 .4227 70 VAL 70 .1037 999.9900 .8055 999.9900 .6734 .5275 .2235 .6501 .4724 .4912 71 LEU 71 -.1775 -1.5832 999.9900 999.9900 .3942 -.4555 -.7296 .6718 .0879 -.2849 72 PHE 72 .0966 .0765 999.9900 999.9900 .1482 .1071 -.1950 .6020 .2699 .1457 73 LEU 73 -.4552 -1.1113 999.9900 999.9900 -1.2350 -.9338 .3769 .2877 .3249 -.4274 74 LYS 74 -.6050 .1761 999.9900 -.0770 -.2082 -.1582 -2.0136 .2786 -.6765 -.3609 75 VAL 75 .2313 999.9900 .7395 999.9900 .7394 .5701 -.4837 .4851 .0815 .3423 76 ASP 76 -.1930 -1.1646 999.9900 999.9900 -.3974 -.5850 -1.6640 .3794 -.4720 -.6079 77 THR 77 .1314 999.9900 -.2947 999.9900 .4476 .0948 .0472 .2852 .1860 .1233 78 ASP 78 .2706 -1.4992 999.9900 999.9900 -2.2874 -1.1720 .3983 .3422 .3656 -.5551 79 GLU 79 -1.4314 1.2631 999.9900 -1.0323 -.6780 -.4696 .1954 .6069 .4355 -.1794 80 LEU 80 -2.5767 .8730 999.9900 999.9900 .3648 -.4463 .0706 .2219 .1589 -.2093 81 LYS 81 .9480 -1.8181 999.9900 .8261 .8457 .3256 .1958 -.0444 .0557 .2542 82 SER 82 .3042 999.9900 -.7153 999.9900 .3088 -.0341 .5784 .5747 .5762 .2101 83 VAL 83 .7260 999.9900 .7395 999.9900 .3827 .6161 .6442 .5415 .5843 .6068 84 ALA 84 .6648 999.9900 999.9900 999.9900 .6227 .6437 .6483 .6678 .6597 .6509 85 SER 85 1.1864 999.9900 -.7153 999.9900 .5740 .3483 .5785 .6589 .6254 .4565 86 ASP 86 1.3227 -2.4630 999.9900 999.9900 .8104 -.1100 .4235 .6759 .5707 .1539 87 TRP 87 -.7928 .9281 999.9900 999.9900 -.9146 -.2598 .4859 .5319 .5127 .0477 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .6227 -.5512 .4204 .5518 .4970 -.0326 89 ILE 89 -1.4270 -.0177 999.9900 999.9900 -.3927 -.6125 -.0104 .5464 .3144 -.2603 90 GLN 90 -1.0351 1.1250 999.9900 1.3059 .6605 .5141 .0601 .5785 .3625 .4491 91 ALA 91 -1.1160 999.9900 999.9900 999.9900 .5367 -.2896 .4243 .6822 .5748 .1318 92 MET 92 -.1025 .8879 999.9900 .9587 -1.9874 -.0608 .5398 .3827 .4482 .1132 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .3519 -.3709 -.6067 .6270 .1130 -.1804 94 THR 94 .3363 999.9900 .6346 999.9900 .2932 .4214 -.2101 .5586 .2383 .3225 95 PHE 95 .0900 .5589 999.9900 999.9900 .3981 .3490 -1.1764 .5753 -.1546 .0892 96 MET 96 -.3206 .5321 999.9900 .9587 .7725 .4857 -1.6167 .4880 -.3890 .1357 97 PHE 97 -.2457 .5510 999.9900 999.9900 .1482 .1512 -2.7773 .3965 -.9259 -.3855 98 LEU 98 -.7369 -3.3760 999.9900 999.9900 -1.8015 -1.9714 -2.2361 -.0686 -.9718 -1.6438 99 LYS 99 -.4529 .7568 999.9900 -.0770 -2.0338 -.3768 -.6335 .2569 -.1141 -.3229 100 GLU 100 -1.5287 1.1195 999.9900 -1.0323 .2491 -.2981 .2832 .2957 .2905 -.1023 101 GLY 101 .6263 999.9900 999.9900 999.9900 -.3452 .1406 .4675 .5458 .5110 .3236 102 LYS 102 -.1867 -.2695 999.9900 -.0397 .6340 .0197 .2820 .4493 .3796 .1185 103 ILE 103 -.2490 .6227 999.9900 999.9900 .5300 .3012 .2755 .5018 .4075 .3362 104 LEU 104 -2.5767 .8730 999.9900 999.9900 -.9806 -.8948 -.2540 .6450 .2704 -.4587 105 ASP 105 -.7005 -.9304 999.9900 999.9900 -.1878 -.6063 -.0792 .4421 .2249 -.2912 106 LYS 106 -.3223 .7798 999.9900 .5131 -.4892 .1989 -.2997 .1523 -.0360 .1210 107 VAL 107 .3758 999.9900 -1.0788 999.9900 -.2503 -.3178 .1299 .4990 .3452 -.0649 108 VAL 108 .3372 999.9900 -1.0788 999.9900 .6959 -.0152 .3668 .6025 .5043 .1847 109 GLY 109 -.8286 999.9900 999.9900 999.9900 .6890 -.0698 .4791 .4902 .4853 .2074 110 ALA 110 -1.8806 999.9900 999.9900 999.9900 -1.1070 -1.4938 -1.1399 .2252 -.3436 -.9756 111 LYS 111 -.4529 1.1634 999.9900 .1731 -.1497 .1814 -1.4751 .2300 -.4804 -.0483 112 LYS 112 1.2214 .7597 999.9900 .5131 .8457 .7706 .3906 .3464 .3648 .6557 113 ASP 113 .9343 -.5059 999.9900 999.9900 -.5661 -.0459 .6703 .6479 .6572 .2361 114 GLU 114 .8171 -.7009 999.9900 -1.0323 .4218 -.1236 .4789 .6466 .5767 .1052 115 LEU 115 .9913 .3099 999.9900 999.9900 .2381 .5131 .2155 .5359 .4024 .4581 116 GLN 116 1.0064 .2115 999.9900 1.3059 .6605 .7961 .5912 .5858 .5880 .7269 117 SER 117 1.0911 999.9900 -.0289 999.9900 .7982 .6201 .5680 .6684 .6266 .6194 118 THR 118 .7717 999.9900 .0483 999.9900 -.1184 .2339 .4966 .5631 .5354 .3523 119 ILE 119 1.0115 .6227 999.9900 999.9900 .4509 .6950 .5849 .5413 .5595 .6423 120 ALA 120 .8001 999.9900 999.9900 999.9900 -1.1070 -.1535 .6577 .6710 .6655 .2555 121 LYS 121 .9451 .3574 999.9900 -.0397 .7669 .3980 .4599 .1758 .2942 .3751 122 HIS 122 .4792 -1.0384 999.9900 999.9900 .4328 -.0421 .6095 .5351 .5661 .2036 123 LEU 123 -2.1150 -1.2835 999.9900 999.9900 .4504 -.9827 .2010 .4729 .3596 -.4548 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .4401 .0675 .2272 .2538 Means: -.1454 -.0904 -.0363 .3098 .0629 -.0094 .0320 .4524 .2767 .0884 2.00 refined_8