1 MET 1 999.9900 .8879 999.9900 2.6340 .5203 1.3474 .4862 .6035 .5502 1.0264 2 GLY 2 -2.6716 999.9900 999.9900 999.9900 -.2133 -1.4424 .5183 .6724 .6039 -.4235 3 HIS 3 -3.0884 .2436 999.9900 999.9900 -.0263 -.9570 -.3111 -.1503 -.2173 -.6665 4 HIS 4 -.3517 .8055 999.9900 999.9900 -.6493 -.0652 .0593 .2394 .1643 .0206 5 HIS 5 -.9818 -.2312 999.9900 999.9900 -1.6368 -.9499 -.2580 .1183 -.0385 -.5979 6 HIS 6 -.2950 .4588 999.9900 999.9900 -.6493 -.1618 .1792 -.0715 .0330 -.0756 7 HIS 7 -2.1861 -.2312 999.9900 999.9900 .4328 -.6615 -.1598 .3582 .1423 -.3572 8 HIS 8 -1.9498 .1724 999.9900 999.9900 .1122 -.5551 -.9230 -.1155 -.4520 -.5407 9 LEU 9 -3.7702 .3099 999.9900 999.9900 .5787 -.9605 -1.1839 .1794 -.3887 -.7772 10 GLU 10 -1.0162 .8332 999.9900 -1.0323 .2491 -.2415 -.9067 .5509 -.0564 -.2203 11 MET 11 -.9371 .8879 999.9900 .9587 .0476 .2393 .0222 .5135 .3088 .2488 12 ALA 12 -1.7252 999.9900 999.9900 999.9900 -.1879 -.9565 -.1066 .5439 .2728 -.3689 13 SER 13 -3.2405 999.9900 -.0289 999.9900 -.3810 -1.2168 -.2427 .2927 .0696 -.7201 14 GLU 14 -1.8465 .7809 999.9900 -1.0323 .6899 -.3520 -1.2926 .1212 -.4679 -.4299 15 GLU 15 -1.3743 -.7564 999.9900 -1.0323 -1.0906 -1.0634 -.4765 -.2288 -.3320 -.8265 16 GLY 16 .1996 999.9900 999.9900 999.9900 -.6865 -.2434 -.5885 .1329 -.1877 -.2356 17 GLN 17 -.2478 -.6527 999.9900 1.3059 .7055 .2777 -3.6056 -.2959 -1.6749 -.4651 18 VAL 18 .3894 999.9900 .3968 999.9900 -.3121 .1580 .2450 -.1988 -.0139 .1040 19 ILE 19 -.4647 -3.0500 999.9900 999.9900 .5300 -.9949 -.0717 -.3020 -.2060 -.6717 20 ALA 20 -1.0292 999.9900 999.9900 999.9900 .6390 -.1951 -.7925 .6650 .0577 -.1294 21 CYS 21 -.2217 999.9900 .1296 999.9900 .2612 .0564 -1.4881 .4820 -.3389 -.1674 22 HIS 22 .3273 .6809 999.9900 999.9900 -.3908 .2058 .4498 .5931 .5334 .3321 23 THR 23 .3976 999.9900 -.8810 999.9900 .6112 .0426 .4043 .5451 .4864 .2154 24 VAL 24 .3707 999.9900 -1.0788 999.9900 .5521 -.0520 .3269 .3768 .3560 .1095 25 GLU 25 1.0761 -1.1891 999.9900 -1.0323 .2865 -.2147 .3828 .6007 .5099 .0208 26 THR 26 1.2375 999.9900 .2916 999.9900 -.1848 .4481 .5401 .4957 .5142 .4760 27 TRP 27 1.0934 .3450 999.9900 999.9900 .9378 .7920 .6467 .5049 .5640 .7056 28 ASN 28 1.1117 .1235 999.9900 999.9900 .2129 .4827 .4946 .4512 .4693 .4788 29 GLU 29 .7157 -.3719 999.9900 .3501 .4526 .2866 .4616 .3911 .4205 .3332 30 GLN 30 1.2265 .4956 999.9900 1.3059 .2680 .8240 -.3592 .5890 .1939 .5876 31 LEU 31 .9913 .8847 999.9900 999.9900 -.0308 .6151 -.8430 .6529 .0296 .3310 32 GLN 32 .9732 1.1250 999.9900 1.3059 .1963 .9001 .6021 .6406 .6246 .8072 33 LYS 33 1.0838 -2.9005 999.9900 .1140 .4783 -.2221 -.0332 .4448 .2456 -.0998 34 ALA 34 .8001 999.9900 999.9900 999.9900 -.0105 .3948 .4579 .6595 .5755 .4767 35 ASN 35 -.1896 .3778 999.9900 999.9900 -.8850 -.2323 .3956 .2235 .2952 -.0155 36 GLU 36 .8171 -.3559 999.9900 -1.0323 .5390 -.0080 .5816 .6341 .6123 .1973 37 SER 37 .4533 999.9900 .3727 999.9900 .7576 .5279 .2730 .6228 .4771 .4959 38 LYS 38 -1.0228 .3935 999.9900 .2495 -.8987 -.2058 -.5251 .1865 -.1100 -.1954 39 THR 39 -.3748 999.9900 .2916 999.9900 .6695 .1954 -2.7331 .3414 -.9396 -.3611 40 LEU 40 -.1479 -1.4036 999.9900 999.9900 -1.2350 -.9288 -.2165 -.0536 -.1215 -.6113 41 VAL 41 .3116 999.9900 -1.0788 999.9900 -.3121 -.3597 .0497 .4981 .3112 -.1063 42 VAL 42 .5686 999.9900 .3968 999.9900 -.8010 .0548 .0312 .4844 .2956 .1360 43 VAL 43 .4158 999.9900 -.2457 999.9900 -.3121 -.0473 .3218 .6432 .5093 .1646 44 ASP 44 -.0565 -.9533 999.9900 999.9900 -.2530 -.4209 .2236 .6004 .4434 -.0878 45 PHE 45 -.5261 .1972 999.9900 999.9900 .2172 -.0372 -.9928 .4294 -.1632 -.1350 46 THR 46 -1.6428 999.9900 -.8810 999.9900 .8957 -.5427 -.2998 .4220 .1213 -.3012 47 ALA 47 -.7843 999.9900 999.9900 999.9900 -.0434 -.4139 .2970 .6287 .4905 .0245 48 SER 48 .8760 999.9900 -.0289 999.9900 .5740 .4737 .5859 .5537 .5671 .5121 49 TRP 49 -.3273 -.8273 999.9900 999.9900 .0811 -.3579 .2671 .2222 .2409 -.1169 50 CYS 50 .0411 -1.0630 999.9900 .2382 .0994 -.1711 .6382 .6171 .6259 .0952 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .4101 -1.5381 .2880 .1011 .1841 -.6718 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6931 .6551 .3220 .4256 .3825 .5145 53 CYS 53 1.4696 -2.0054 999.9900 .2382 .2612 -.0091 .4925 .5295 .5141 .1643 54 ARG 54 .1485 .8024 999.9900 .1593 -.1565 .2226 .6605 .6665 .6640 .3486 55 PHE 55 .4032 .7639 999.9900 999.9900 -.9498 .0724 .0210 .5430 .3255 .1562 56 ILE 56 -1.3445 -.3981 999.9900 999.9900 .7362 -.3355 .2258 .3294 .2862 -.0903 57 ALA 57 .6648 999.9900 999.9900 999.9900 -.7624 -.0488 -.9600 -.2179 -.5271 -.3189 58 PRO 58 .6171 999.9900 999.9900 999.9900 .6188 .6180 .6206 .5710 .5917 .6069 59 PHE 59 .6090 -.3078 999.9900 999.9900 .1482 .1498 .4747 .5303 .5071 .2909 60 PHE 60 .6090 .7639 999.9900 999.9900 .0736 .4822 .6110 .3692 .4700 .4854 61 ALA 61 .5364 999.9900 999.9900 999.9900 -.7624 -.1130 .6728 .6413 .6544 .2720 62 ASP 62 1.3227 -.3515 999.9900 999.9900 -1.0225 -.0171 -.3953 .3528 .0411 -.0187 63 LEU 63 .8786 .8847 999.9900 999.9900 .3942 .7192 -.0357 .4991 .2762 .5242 64 ALA 64 .8001 999.9900 999.9900 999.9900 .7881 .7941 .6503 .6730 .6635 .7279 65 LYS 65 .6780 .8340 999.9900 .1140 .0060 .3492 .0673 .6625 .4145 .3537 66 LYS 66 -.3743 .2847 999.9900 -.4035 -.8987 -.3591 .1820 -.1066 .0137 -.2457 67 LEU 67 -2.0123 -1.4996 999.9900 999.9900 -.9806 -1.4975 .3392 .3841 .3654 -.7538 68 PRO 68 -.8358 999.9900 999.9900 999.9900 -.1935 -.5146 .5859 .6235 .6078 .0450 69 ASN 69 -.6931 -1.5725 999.9900 999.9900 .6279 -.5459 .3467 .6025 .4959 -.1377 70 VAL 70 -.3682 999.9900 .7395 999.9900 .7810 .3841 .2642 .6079 .4647 .4049 71 LEU 71 -.2787 .5315 999.9900 999.9900 .5293 .2607 .0117 .6609 .3904 .2910 72 PHE 72 .1032 .5589 999.9900 999.9900 -.0075 .2182 -1.0415 .5714 -.1006 .0369 73 LEU 73 -.9033 .9108 999.9900 999.9900 -.1229 -.0385 -.4446 .6205 .1767 .0121 74 LYS 74 -.1919 -1.1755 999.9900 .4405 -.4892 -.1951 -.1959 .5028 .2117 -.0955 75 VAL 75 .1158 999.9900 1.0696 999.9900 .2853 .4902 -.4736 .5801 .1410 .3154 76 ASP 76 -.1512 -1.1646 999.9900 999.9900 -1.3622 -.8927 -.2189 .5371 .2221 -.4719 77 THR 77 .1314 999.9900 .0483 999.9900 -.1184 .0204 .4064 .3553 .3766 .1646 78 ASP 78 .2706 -.5059 999.9900 999.9900 -.1266 -.1206 .1847 .3233 .2655 .0292 79 GLU 79 -1.4314 .6194 999.9900 .3501 .6424 .0452 -.0345 .4798 .2655 .1043 80 LEU 80 -2.2364 -1.4996 999.9900 999.9900 -.8739 -1.5366 -1.2218 .0862 -.4588 -1.1491 81 LYS 81 .6780 .3782 999.9900 1.1899 .5595 .7991 .2464 .3127 .2851 .6507 82 SER 82 1.1864 999.9900 -.7153 999.9900 .5740 .3483 .4709 .3293 .3883 .3690 83 VAL 83 .7260 999.9900 .5873 999.9900 .0545 .4560 .6537 .5942 .6190 .5231 84 ALA 84 .8001 999.9900 999.9900 999.9900 .3365 .5683 .6354 .6710 .6562 .6108 85 SER 85 .8760 999.9900 -.7153 999.9900 .0747 .0784 .3760 .6025 .5081 .2428 86 ASP 86 .9921 -.3515 999.9900 999.9900 .7866 .4758 .3825 .5965 .5073 .4812 87 TRP 87 -.9742 .5766 999.9900 999.9900 1.1998 .2674 .6133 .5893 .5993 .4010 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 .8018 -1.3314 .0365 .2331 .1512 -.5983 89 ILE 89 -2.7096 .6227 999.9900 999.9900 .5300 -.5190 .1199 .4816 .3309 -.1911 90 GLN 90 -.5451 .6267 999.9900 1.3059 .6605 .5120 .3645 .6358 .5227 .5080 91 ALA 91 -1.1448 999.9900 999.9900 999.9900 .4999 -.3224 -.2559 .6495 .2722 -.0628 92 MET 92 -.5247 .8879 999.9900 .9587 -1.9874 -.1664 .5552 .3482 .4344 .0396 93 PRO 93 -1.1449 999.9900 999.9900 999.9900 -.5244 -.8346 -.0551 .6602 .3621 -.2660 94 THR 94 .4874 999.9900 1.0667 999.9900 .4476 .6672 -.3842 .6610 .2255 .4557 95 PHE 95 -.2457 .1033 999.9900 999.9900 -.0075 -.0499 -2.4126 .4277 -.7557 -.4269 96 MET 96 -.3206 -.1672 999.9900 .9587 .3104 .1953 -1.2504 .4759 -.2434 .0011 97 PHE 97 -.2457 .1608 999.9900 999.9900 -.0075 -.0308 -1.9567 .4573 -.5485 -.3183 98 LEU 98 -1.1512 .5280 999.9900 999.9900 -.6084 -.4105 -.9292 .3468 -.1849 -.3628 99 LYS 99 -.6960 .7568 999.9900 .2495 .2547 .1629 -.2127 .4090 .1499 .1444 100 GLU 100 -1.4945 1.0525 999.9900 .3501 .5923 .1251 .5388 .5177 .5265 .2595 101 GLY 101 .9055 999.9900 999.9900 999.9900 .2782 .5919 .5381 .6535 .6022 .5938 102 LYS 102 -.3038 .4325 999.9900 -.0770 .5850 .1119 .3181 .6694 .5230 .2210 103 ILE 103 -.4972 .6122 999.9900 999.9900 -1.2029 -.3626 .5719 .5769 .5748 .0122 104 LEU 104 -3.3085 .8847 999.9900 999.9900 -.3982 -.9406 .2361 .5110 .3965 -.4150 105 ASP 105 -.7005 -1.7735 999.9900 999.9900 .5431 -.6436 -.3685 .3295 .0386 -.3940 106 LYS 106 -.2799 .1550 999.9900 .4411 -1.4057 -.1297 .0535 .6673 .4115 .0103 107 VAL 107 .4077 999.9900 .7395 999.9900 .1378 .4283 -.1268 .5035 .2409 .3323 108 VAL 108 .5332 999.9900 -1.0788 999.9900 -.1376 -.2277 -.0362 .4847 .2677 -.0469 109 GLY 109 -.4135 999.9900 999.9900 999.9900 .0951 -.1592 .0679 .3317 .2144 .0203 110 ALA 110 -1.7824 999.9900 999.9900 999.9900 -1.6579 -1.7201 -.5759 .2994 -.0653 -.9292 111 LYS 111 -.9887 1.0637 999.9900 -.4035 .7460 .0028 -1.1004 .3212 -.2712 -.1093 112 LYS 112 1.0429 .8340 999.9900 .3240 .1791 .5408 .4555 .4061 .4267 .5094 113 ASP 113 1.0815 -1.7105 999.9900 999.9900 .5431 -.0286 .6813 .5132 .5832 .2217 114 GLU 114 .6833 .7809 999.9900 1.1588 .6424 .8163 .4871 .6687 .5930 .7369 115 LEU 115 .9913 .3099 999.9900 999.9900 -.0758 .4085 .2547 .6108 .4624 .4182 116 GLN 116 .9732 .4660 999.9900 1.3059 .6133 .8396 .2803 .6354 .4875 .7123 117 SER 117 1.0911 999.9900 -.0289 999.9900 .6705 .5776 .3872 .5438 .4785 .5327 118 THR 118 .7717 999.9900 .6346 999.9900 .3342 .5802 .6424 .4847 .5504 .5735 119 ILE 119 1.0115 -.0177 999.9900 999.9900 .7362 .5766 .5347 .5888 .5663 .5707 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .6088 .6869 .6544 .4957 121 LYS 121 .9480 1.1188 999.9900 .2495 -.4103 .4311 -1.0777 .2789 -.2863 .1938 122 HIS 122 .1079 .5385 999.9900 999.9900 .5185 .3883 .5016 .4832 .4909 .4299 123 LEU 123 -2.0123 -1.6805 999.9900 999.9900 .7949 -.9660 -.8742 .5408 -.0487 -.6462 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .2180 .4354 .3422 .3267 Means: -.2392 -.0041 .0001 .3230 .0499 -.0216 -.0498 .4346 .2322 .0616 2.00 refined_2