1 MET 1 999.9900 .5321 999.9900 .9587 .4206 .6371 .5627 .6841 .6289 .6316 2 GLY 2 -1.3026 999.9900 999.9900 999.9900 .0036 -.6495 -.3894 .6301 .1770 -.2646 3 HIS 3 -.5497 .2436 999.9900 999.9900 .3381 .0106 .3147 .4611 .4001 .1615 4 HIS 4 1.1487 .2436 999.9900 999.9900 .5967 .6630 .6050 .5661 .5823 .6320 5 HIS 5 -3.0884 -1.0384 999.9900 999.9900 -1.6368 -1.9212 -.6060 -.3069 -.4315 -1.3353 6 HIS 6 -3.0884 -.7214 999.9900 999.9900 .7352 -1.0248 -.1212 -.1204 -.1207 -.6632 7 HIS 7 -1.6168 -.1263 999.9900 999.9900 .5185 -.4082 -.2287 .2588 .0557 -.2389 8 HIS 8 -1.2838 .2436 999.9900 999.9900 .6686 -.1239 .1213 .6243 .4147 .0748 9 LEU 9 -.7369 -1.9980 999.9900 999.9900 -.2790 -1.0046 .2056 .3807 .3078 -.4855 10 GLU 10 .1885 .6046 999.9900 -1.0323 1.0761 .2092 .6579 .3412 .4732 .3060 11 MET 11 -1.8017 1.0862 999.9900 .9587 -.8385 -.1488 -.0759 .0078 -.0271 -.1106 12 ALA 12 -1.7824 999.9900 999.9900 999.9900 -1.4870 -1.6347 -.6676 .1997 -.1617 -.9343 13 SER 13 -.7578 999.9900 -.0289 999.9900 -.5437 -.4434 -.3335 .5573 .1861 -.2213 14 GLU 14 -3.2255 .8034 999.9900 .3501 -1.2865 -.8396 .1245 .1937 .1649 -.5067 15 GLU 15 -1.6894 -.7564 999.9900 -1.0323 -1.0906 -1.1422 .2223 .4901 .3785 -.6427 16 GLY 16 1.0529 999.9900 999.9900 999.9900 .0351 .5440 -.6411 .6111 .0546 .2645 17 GLN 17 -.6340 -.4838 999.9900 1.3059 -.5521 -.0910 -5.6208 .2112 -2.2188 -.9623 18 VAL 18 .0815 999.9900 -1.0788 999.9900 .6734 -.1080 -.6714 .0831 -.2313 -.1824 19 ILE 19 -.4647 -3.0500 999.9900 999.9900 .2717 -1.0810 .0000 .3484 .2032 -.5789 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 -.0105 -.7302 -.3215 .6343 .2361 -.2869 21 CYS 21 -.0684 999.9900 .1296 999.9900 -.6280 -.1889 -1.0655 .6336 -.0744 -.1997 22 HIS 22 -.4783 .2086 999.9900 999.9900 .3381 .0228 .4466 .4930 .4737 .2016 23 THR 23 .0643 999.9900 -.2947 999.9900 .1092 -.0404 .2808 .5919 .4623 .1503 24 VAL 24 -.2793 999.9900 -.5532 999.9900 .5776 -.0849 .4176 .4673 .4466 .1260 25 GLU 25 .7157 .6046 999.9900 -1.0323 1.0761 .3410 .4616 .5435 .5094 .3949 26 THR 26 1.2375 999.9900 .4804 999.9900 .1092 .6090 .6786 .6026 .6343 .6217 27 TRP 27 .3500 .2071 999.9900 999.9900 1.0323 .5298 .4730 .3806 .4191 .4886 28 ASN 28 1.1272 -.0252 999.9900 999.9900 .1585 .4202 .3388 .5467 .4601 .4292 29 GLU 29 .7157 -.2267 999.9900 .3501 .0339 .2182 .5264 .4039 .4550 .3006 30 GLN 30 .9013 .4956 999.9900 1.3059 .7898 .8731 -.5960 .5551 .0755 .5753 31 LEU 31 1.1349 .8847 999.9900 999.9900 .0933 .7043 -1.0153 .6178 -.0627 .3431 32 GLN 32 .8469 .6816 999.9900 1.3059 .5636 .8495 .6483 .5561 .5945 .7671 33 LYS 33 1.2214 .2165 999.9900 .9771 .8457 .8476 .6607 .6721 .6674 .7958 34 ALA 34 .6496 999.9900 999.9900 999.9900 -.5679 .0409 .5377 .6782 .6197 .3244 35 ASN 35 -.1896 .2165 999.9900 999.9900 -.1777 -.0503 .1574 .2729 .2247 .0559 36 GLU 36 .6833 -.5578 999.9900 -1.0323 .6424 -.0661 .5039 .0728 .2525 .0520 37 SER 37 .2458 999.9900 -.0289 999.9900 .7151 .3107 .3933 .6387 .5365 .3928 38 LYS 38 -1.3537 1.0562 999.9900 .4411 -.4892 .0191 -1.5683 -.5048 -.9479 -.2825 39 THR 39 -.1996 999.9900 .0483 999.9900 .5490 .1326 -4.2067 .2430 -1.6110 -.7132 40 LEU 40 -.3112 -3.3760 999.9900 999.9900 -2.0927 -1.9266 -5.8344 .1240 -2.3587 -2.2981 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .1768 -.2752 .1820 .5170 .3774 -.0253 42 VAL 42 .5686 999.9900 .8055 999.9900 -.5257 .2828 .1646 .5682 .4000 .3162 43 VAL 43 .4158 999.9900 -.2457 999.9900 -.4490 -.0930 .3620 .6403 .5243 .1447 44 ASP 44 -.3726 -1.4542 999.9900 999.9900 -1.8780 -1.2349 -.3460 .3962 .0869 -.7309 45 PHE 45 -.2986 .3647 999.9900 999.9900 .1482 .0714 -1.9476 .2725 -.6525 -.2922 46 THR 46 -.5830 999.9900 -.8810 999.9900 .3342 -.3766 -.5487 .5038 .0653 -.2349 47 ALA 47 -.5406 999.9900 999.9900 999.9900 .6550 .0572 -.7602 .6610 .0689 .0038 48 SER 48 .6980 999.9900 -.0289 999.9900 -.6377 .0105 .2782 .4129 .3568 .1445 49 TRP 49 -.6038 -2.2136 999.9900 999.9900 .8342 -.6611 .2689 .6388 .4847 -.2151 50 CYS 50 .0613 -2.0054 999.9900 .2382 -1.7809 -.8717 .5047 .1461 .2955 -.4727 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .7185 -.1617 .1258 -.4234 -.1793 -.1552 52 PRO 52 .6171 999.9900 999.9900 999.9900 .5793 .5982 .1863 .4810 .3582 .4659 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .5249 -.0450 .3259 .5190 .4386 .1108 54 ARG 54 .8469 .8024 999.9900 .1593 .4407 .4817 .5416 .6502 .6049 .5143 55 PHE 55 .7405 .5747 999.9900 999.9900 -1.2178 .0325 .3929 .6080 .5184 .2197 56 ILE 56 -1.4952 -1.0280 999.9900 999.9900 -.1449 -.8894 .3771 .5417 .4731 -.3498 57 ALA 57 .6648 999.9900 999.9900 999.9900 .6227 .6437 -.6234 -.2582 -.4104 .1014 58 PRO 58 .4523 999.9900 999.9900 999.9900 .7944 .6233 .6182 .6078 .6121 .6182 59 PHE 59 .6090 .8308 999.9900 999.9900 .2172 .5523 .4362 .6122 .5388 .5411 60 PHE 60 .6090 .5902 999.9900 999.9900 -.7419 .1524 .6735 .4991 .5718 .3260 61 ALA 61 .5364 999.9900 999.9900 999.9900 .0520 .2942 .6409 .6713 .6586 .4752 62 ASP 62 .9921 -.2599 999.9900 999.9900 -1.1781 -.1486 -.0884 .3275 .1542 -.0414 63 LEU 63 .8182 .8847 999.9900 999.9900 .2381 .6470 .3015 .3326 .3196 .5150 64 ALA 64 .8001 999.9900 999.9900 999.9900 .3801 .5901 .5531 .6437 .6060 .5943 65 LYS 65 .0670 -2.4344 999.9900 -.0770 .0060 -.5031 -.1077 .3704 .1712 -.3218 66 LYS 66 -.4760 .8596 999.9900 .6133 .2547 .3730 .5514 .6112 .5863 .4325 67 LEU 67 -.8349 -1.4996 999.9900 999.9900 -.6084 -.9809 .4676 .5152 .4953 -.3920 68 PRO 68 -2.5874 999.9900 999.9900 999.9900 -.4005 -1.4940 .6149 .5210 .5601 -.4630 69 ASN 69 -.8722 -.3237 999.9900 999.9900 .9106 -.0951 .1380 .6110 .4139 .0927 70 VAL 70 -.3682 999.9900 .8662 999.9900 .7810 .4263 .2450 .6196 .4635 .4287 71 LEU 71 -.1596 .8730 999.9900 999.9900 .7348 .4827 -.1536 .5747 .2713 .3739 72 PHE 72 .0900 .5589 999.9900 999.9900 .7193 .4561 -1.3165 .4714 -.2736 .1046 73 LEU 73 -.4552 -1.1113 999.9900 999.9900 .6708 -.2986 -.8887 .3575 -.1618 -.2854 74 LYS 74 -.7885 -1.8181 999.9900 .6177 -.4892 -.3721 -.7763 -.6743 -.7168 -.4730 75 VAL 75 .3372 999.9900 .5873 999.9900 .2144 .3796 .1137 .6674 .4367 .3840 76 ASP 76 -.0277 -1.1646 999.9900 999.9900 -1.1781 -.7901 .2353 .5860 .4399 -.3098 77 THR 77 .1314 999.9900 -.8810 999.9900 -.6102 -.4533 .2849 .1655 .2153 -.1819 78 ASP 78 .2706 -1.4542 999.9900 999.9900 -.1266 -.4367 .3600 .1473 .2359 -.1606 79 GLU 79 -1.0314 .5701 999.9900 -1.0323 .4218 -.2679 .1253 .2434 .1942 -.1172 80 LEU 80 -2.2364 -1.4996 999.9900 999.9900 -2.5031 -2.0797 -.1990 .5471 .2362 -1.1782 81 LYS 81 .6751 -1.5918 999.9900 .1140 .7669 .0156 .5735 .3751 .4578 .1467 82 SER 82 1.0911 999.9900 .3727 999.9900 .5215 .6618 .5577 .6710 .6238 .6428 83 VAL 83 1.0462 999.9900 .3968 999.9900 .5776 .6735 .6414 .6351 .6377 .6594 84 ALA 84 .6648 999.9900 999.9900 999.9900 .6708 .6678 .6097 .6813 .6515 .6566 85 SER 85 1.0911 999.9900 -.7153 999.9900 .8922 .4226 .4890 .6573 .5871 .4828 86 ASP 86 .9921 -.2599 999.9900 999.9900 -.1266 .2019 .4936 .6665 .5945 .3531 87 TRP 87 -1.3140 .5766 999.9900 999.9900 .0811 -.2188 .5196 .6224 .5796 .0971 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .8416 -.4418 .1900 .5008 .3713 -.0482 89 ILE 89 -2.0147 .2838 999.9900 999.9900 -.4906 -.7405 -.0646 .5770 .3096 -.3418 90 GLN 90 -1.3658 .1562 999.9900 1.3059 .7055 .2005 .2066 .6207 .4482 .2715 91 ALA 91 -.9610 999.9900 999.9900 999.9900 .4999 -.2306 -.2894 .6644 .2670 -.0215 92 MET 92 -.2520 .6585 999.9900 1.7963 -1.9874 .0539 .3036 -.0421 .1019 .0795 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .2989 -.3974 -.9521 .6596 -.0119 -.2718 94 THR 94 .4874 999.9900 1.6096 999.9900 .1586 .7519 -.2246 .6377 .2784 .5337 95 PHE 95 -.0803 .1033 999.9900 999.9900 .7573 .2601 -1.9158 .3804 -.5764 -.1510 96 MET 96 -.8637 .3244 999.9900 .9587 .3104 .1825 -.4516 .3243 .0010 .1004 97 PHE 97 -.2457 .1608 999.9900 999.9900 -.0962 -.0604 -1.4526 .2404 -.4650 -.2787 98 LEU 98 -1.2966 .5280 999.9900 999.9900 -.9806 -.5831 -.2193 .3545 .1154 -.3228 99 LYS 99 -.6960 .4325 999.9900 .9771 .5062 .4394 -.1869 .2478 .0667 .3225 100 GLU 100 -1.4945 .5971 999.9900 1.1588 .2101 .1179 .5276 .4738 .4962 .2455 101 GLY 101 .9055 999.9900 999.9900 999.9900 .2296 .5676 .4770 .4852 .4816 .5243 102 LYS 102 -.3286 .7568 999.9900 -.4035 .0525 -.0653 .6576 .6384 .6464 .1385 103 ILE 103 -1.3252 .6227 999.9900 999.9900 -1.0155 -.5727 .5349 .6115 .5796 -.1143 104 LEU 104 -2.5767 .8847 999.9900 999.9900 -1.0998 -.9306 -.1183 .4356 .2048 -.4949 105 ASP 105 -.7005 -2.4630 999.9900 999.9900 -.2530 -1.1388 .1872 .5190 .3808 -.5421 106 LYS 106 -.4760 .1550 999.9900 .5368 -.8987 -.0292 -.0231 .6008 .3408 .0617 107 VAL 107 .3894 999.9900 .5873 999.9900 .6503 .5423 -.2923 .2831 .0433 .3236 108 VAL 108 .2313 999.9900 -1.0788 999.9900 -.6089 -.4855 -.2666 .3768 .1087 -.2692 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .9364 .1831 -.1302 .4149 .1726 .1627 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 .7881 -.5844 -.4657 .2772 -.0323 -.3393 111 LYS 111 -.7885 .3679 999.9900 .7677 -.4892 .1251 -.3425 -.1173 -.2111 .0237 112 LYS 112 1.0838 .8340 999.9900 .1731 -.3378 .3852 .3523 .5862 .4887 .4092 113 ASP 113 .6354 -.5059 999.9900 999.9900 .5121 .2138 .6715 .6527 .6605 .3931 114 GLU 114 .8733 .7809 999.9900 -1.0323 .3899 .2529 .6146 .6230 .6195 .3749 115 LEU 115 .9913 .3099 999.9900 999.9900 .8331 .7114 .0803 .5368 .3466 .5503 116 GLN 116 1.0064 .2375 999.9900 2.7911 .6605 1.1739 .6647 .5890 .6205 .9915 117 SER 117 1.1864 999.9900 .3727 999.9900 .7576 .7722 .4610 .6572 .5754 .6870 118 THR 118 .7717 999.9900 -.2947 999.9900 .2056 .2275 .4239 .5075 .4727 .3228 119 ILE 119 1.0067 .8778 999.9900 999.9900 .9338 .9394 .5042 .6287 .5768 .7902 120 ALA 120 .8001 999.9900 999.9900 999.9900 .3801 .5901 .5236 .6649 .6060 .5922 121 LYS 121 .9451 .8596 999.9900 .5761 .8827 .7679 .1491 .3690 .2774 .6225 122 HIS 122 .1245 1.1349 999.9900 999.9900 .3381 .5325 .5500 .6342 .5991 .5563 123 LEU 123 -.5868 -1.2835 999.9900 999.9900 .3942 -.4921 -.1800 .3573 .1335 -.2598 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .3469 .1859 .2549 .2664 Means: -.1886 -.1520 -.0388 .4299 .0537 -.0239 -.0620 .4356 .2277 .0575 2.00 refined_12