1 MET 1 999.9900 -.1452 999.9900 .9587 .0476 .2870 .6661 .6344 .6488 .4323 2 GLY 2 -.7504 999.9900 999.9900 999.9900 .4101 -.1702 .1351 .6909 .4439 .1214 3 HIS 3 -1.4902 .2436 999.9900 999.9900 .5967 -.2167 .5043 .6082 .5649 .0925 4 HIS 4 -1.1973 .1724 999.9900 999.9900 -1.0138 -.6795 .0926 .1666 .1358 -.3559 5 HIS 5 -1.0475 -.7214 999.9900 999.9900 .5967 -.3908 -.0859 .2001 .0810 -.2116 6 HIS 6 -.1922 .4861 999.9900 999.9900 .5185 .2708 -.2487 .6574 .2798 .2442 7 HIS 7 -1.3805 .8055 999.9900 999.9900 .5185 -.0189 -.0320 .0221 -.0004 -.0133 8 HIS 8 -1.3805 .3416 999.9900 999.9900 -.1902 -.4097 -.4948 .3406 -.0075 -.2767 9 LEU 9 -1.5748 -1.4996 999.9900 999.9900 -1.3910 -1.4885 -1.4486 .0539 -.5721 -1.1720 10 GLU 10 -1.2298 .8225 999.9900 1.1588 .2101 .2404 -.5936 .2007 -.1303 .0948 11 MET 11 -1.0204 .5321 999.9900 .9587 .6113 .2704 -.0814 .6541 .3477 .2757 12 ALA 12 -1.7531 999.9900 999.9900 999.9900 .3801 -.6865 .1033 .5053 .3378 -.1911 13 SER 13 -3.7598 999.9900 -.7153 999.9900 -.9994 -1.8248 .2918 .2251 .2529 -.9915 14 GLU 14 -2.3953 -.4224 999.9900 -1.0323 .3223 -.8819 .0404 -.2802 -.1466 -.6279 15 GLU 15 -3.2255 -.2533 999.9900 -1.0323 -1.0906 -1.4004 -.4514 -.6452 -.5644 -1.1164 16 GLY 16 .9290 999.9900 999.9900 999.9900 -.9224 .0033 -.4072 .6934 .2042 .0732 17 GLN 17 -.3535 -.4838 999.9900 1.3059 -1.6155 -.2867 -2.7871 -.1330 -1.2389 -.6778 18 VAL 18 .3894 999.9900 -1.0788 999.9900 -.8010 -.4968 -1.7021 -.0515 -.7393 -.6488 19 ILE 19 -.4647 .6227 999.9900 999.9900 .2717 .1432 -.3072 .2741 .0319 .0793 20 ALA 20 -1.5214 999.9900 999.9900 999.9900 .7881 -.3667 -.3538 .6400 .2259 -.1118 21 CYS 21 .2247 999.9900 .1296 999.9900 -.3261 .0094 -1.4171 .5788 -.2528 -.1620 22 HIS 22 -.4783 1.3140 999.9900 999.9900 -1.6368 -.2670 .3596 .5244 .4558 .0166 23 THR 23 -.0676 999.9900 .6346 999.9900 -.0562 .1702 .0125 .5777 .3422 .2202 24 VAL 24 -.2793 999.9900 -.2457 999.9900 .8960 .1237 .4179 .5558 .4984 .2690 25 GLU 25 .7157 .8332 999.9900 -1.0323 .4218 .2346 .4898 .6086 .5591 .3395 26 THR 26 1.2375 999.9900 .2916 999.9900 .5490 .6927 .5609 .5506 .5549 .6379 27 TRP 27 .3500 .3450 999.9900 999.9900 .2792 .3247 .2951 .2991 .2975 .3137 28 ASN 28 1.3908 .2165 999.9900 999.9900 .6279 .7451 .6749 .4026 .5161 .6625 29 GLU 29 .7157 .6653 999.9900 .3501 -.6780 .2633 .2251 .3368 .2903 .2692 30 GLN 30 .9013 .4956 999.9900 1.3059 .3348 .7594 -1.7812 .3964 -.5109 .2755 31 LEU 31 .9913 .8847 999.9900 999.9900 .5293 .8018 -.7378 .6757 .0868 .4687 32 GLN 32 .9732 -.5630 999.9900 1.3059 -.9446 .1929 .5441 .2747 .3870 .2651 33 LYS 33 .6751 .8340 999.9900 .5131 .0060 .5083 .5063 .6050 .5639 .5218 34 ALA 34 .8241 999.9900 999.9900 999.9900 .7881 .8061 .4712 .6843 .5955 .6919 35 ASN 35 .2867 .3778 999.9900 999.9900 .1585 .2743 .3400 .2767 .3030 .2879 36 GLU 36 .8733 -2.3808 999.9900 .3501 .0339 -.2809 -.0523 .3947 .2085 -.1302 37 SER 37 .1093 999.9900 -.7153 999.9900 .7151 .0363 .1214 .5714 .3839 .1604 38 LYS 38 -1.0228 1.0637 999.9900 .2868 .6805 .2590 .0142 .4835 .2879 .2561 39 THR 39 -.3748 999.9900 .2916 999.9900 .5164 .1444 -1.8568 .5102 -.4760 -.1827 40 LEU 40 -.1836 -1.4036 999.9900 999.9900 -.9806 -.8559 -.6622 .0272 -.2600 -.6406 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .3827 -.2065 .0575 .4308 .2752 -.0263 42 VAL 42 .3758 999.9900 -.0276 999.9900 -.6089 -.0869 .2323 .5495 .4173 .1042 43 VAL 43 .4158 999.9900 .3968 999.9900 -.2503 .1874 .2821 .6757 .5117 .3040 44 ASP 44 -.4836 -.7152 999.9900 999.9900 -.3974 -.5321 .3673 .6494 .5319 -.1159 45 PHE 45 -.2560 .1033 999.9900 999.9900 -1.2178 -.4568 -.8253 .5582 -.0183 -.3275 46 THR 46 -.5707 999.9900 -.8810 999.9900 -1.1761 -.8759 -.8468 .1180 -.2840 -.6713 47 ALA 47 -.5338 999.9900 999.9900 999.9900 -1.6579 -1.0958 -.0815 .4575 .2329 -.4539 48 SER 48 .6980 999.9900 -.0289 999.9900 -.0193 .2166 -.1444 .5294 .2487 .2070 49 TRP 49 -.7928 .6759 999.9900 999.9900 .4467 .1099 -.1746 .5860 .2690 .1482 50 CYS 50 -.5218 -1.5342 999.9900 .2382 -.0920 -.4774 .6169 .1301 .3329 -.1938 51 GLY 51 -2.2927 999.9900 999.9900 999.9900 -.2990 -1.2959 -.0182 .3214 .1704 -.5721 52 PRO 52 .6171 999.9900 999.9900 999.9900 -.1935 .2118 -.4026 .5087 .1290 .1324 53 CYS 53 1.0802 -1.5342 999.9900 .2382 .9108 .1737 -.2582 .4957 .1815 .1554 54 ARG 54 .8469 .7037 999.9900 .6901 .5640 .6989 .4934 .4704 .4800 .6369 55 PHE 55 .0766 .8308 999.9900 999.9900 -.9498 -.0141 .4757 .6390 .5710 .2145 56 ILE 56 -1.4952 -1.1818 999.9900 999.9900 .4912 -.7286 .1197 .6229 .4132 -.2886 57 ALA 57 .0860 999.9900 999.9900 999.9900 .6227 .3543 -.6758 -.3540 -.4881 -.0803 58 PRO 58 .3509 999.9900 999.9900 999.9900 .6188 .4848 .5012 .6198 .5704 .5227 59 PHE 59 .0766 .8308 999.9900 999.9900 .2815 .3963 .5384 .6205 .5863 .4695 60 PHE 60 .6090 .7639 999.9900 999.9900 .0736 .4822 .6278 .6039 .6139 .5356 61 ALA 61 .8001 999.9900 999.9900 999.9900 .6390 .7195 .6252 .6564 .6434 .6802 62 ASP 62 .9921 -.4551 999.9900 999.9900 -.5661 -.0097 .1720 .3912 .2999 .1068 63 LEU 63 .8786 .8847 999.9900 999.9900 .4504 .7379 .4133 .4192 .4167 .6092 64 ALA 64 .8001 999.9900 999.9900 999.9900 .7881 .7941 .6092 .6779 .6493 .7188 65 LYS 65 -.0075 .7568 999.9900 .9771 .5850 .6577 .4706 .4600 .4644 .6027 66 LYS 66 .0419 1.1488 999.9900 -.4035 .5850 .1937 .6444 .6678 .6580 .3258 67 LEU 67 -.8349 -1.4996 999.9900 999.9900 -.8739 -1.0695 .3730 .5261 .4623 -.4619 68 PRO 68 -1.2813 999.9900 999.9900 999.9900 -.1935 -.7374 .1572 .5698 .3979 -.1869 69 ASN 69 .5247 -.2320 999.9900 999.9900 .9106 .4011 .0755 .6327 .4005 .3823 70 VAL 70 .4158 999.9900 .7395 999.9900 .6503 .6019 -.2410 .5966 .2476 .4322 71 LEU 71 -.0411 -1.9410 999.9900 999.9900 .6486 -.4445 -.0137 .1631 .0894 -.2368 72 PHE 72 .1161 .0765 999.9900 999.9900 .8629 .3518 .0916 .6131 .3958 .3521 73 LEU 73 -.5127 -1.5262 999.9900 999.9900 -.8739 -.9709 .0002 .1238 .0723 -.5578 74 LYS 74 -.6747 -.0828 999.9900 .6506 -2.0338 -.2980 -1.2140 -.0567 -.5389 -.3944 75 VAL 75 -.0288 999.9900 .8662 999.9900 -.3121 .1751 -.3864 .1544 -.0710 .0587 76 ASP 76 .0771 -1.6521 999.9900 999.9900 .2216 -.4511 -3.9528 -.2517 -1.7938 -1.1116 77 THR 77 -.3004 999.9900 .6346 999.9900 -.5087 -.0582 -1.0870 -.9895 -1.0301 -.4502 78 ASP 78 .3915 -1.3328 999.9900 999.9900 .1786 -.2542 -.1534 .3006 .1115 -.1231 79 GLU 79 -1.2977 1.2631 999.9900 -1.0323 .2101 -.2142 -.0458 .0918 .0345 -.1351 80 LEU 80 -2.3851 -1.5832 999.9900 999.9900 -.9806 -1.6496 .2007 .2961 .2563 -.8904 81 LYS 81 1.0429 .8596 999.9900 1.1899 .8827 1.0330 .5062 .6066 .5648 .8968 82 SER 82 1.1864 999.9900 .3727 999.9900 .8558 .8049 .5622 .6151 .5931 .7184 83 VAL 83 .9834 999.9900 .6672 999.9900 .5258 .7255 .4905 .6527 .5851 .6639 84 ALA 84 .9879 999.9900 999.9900 999.9900 .4999 .7439 .6448 .6917 .6722 .7061 85 SER 85 1.0911 999.9900 -.7153 999.9900 .1597 .1785 .6118 .6654 .6430 .3625 86 ASP 86 1.3227 -.5059 999.9900 999.9900 -.7687 .0160 .6775 .5944 .6290 .2640 87 TRP 87 -1.5670 .5232 999.9900 999.9900 .5918 -.1507 .5038 .5832 .5501 .1270 88 ALA 88 -2.3529 999.9900 999.9900 999.9900 .7458 -.8035 .5690 .4348 .4907 -.1508 89 ILE 89 -2.0147 -.0414 999.9900 999.9900 .7362 -.4400 .0778 .6094 .3879 -.1265 90 GLN 90 -1.0351 .6267 999.9900 1.3059 .6133 .3777 .2255 .5963 .4418 .3888 91 ALA 91 -.8937 999.9900 999.9900 999.9900 .6550 -.1194 .0625 .6570 .4093 .1202 92 MET 92 -.1025 .9878 999.9900 .9587 -1.9874 -.0359 .1303 .5006 .3463 .0812 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.8366 -.9651 -.4569 .6137 .1676 -.4433 94 THR 94 .4874 999.9900 .7650 999.9900 .6695 .6406 -.6454 .5549 .0548 .3663 95 PHE 95 -.2457 .1608 999.9900 999.9900 .6382 .1845 -1.5401 .3652 -.4287 -.1243 96 MET 96 -.3206 .5321 999.9900 1.7963 .3104 .5796 -1.1594 .4222 -.2368 .2635 97 PHE 97 -.2457 .1357 999.9900 999.9900 .8629 .2510 -2.5584 .2696 -.9087 -.3072 98 LEU 98 -.9033 -3.3760 999.9900 999.9900 -.1723 -1.4838 -1.3703 .2500 -.4252 -1.1144 99 LYS 99 -.3099 .8340 999.9900 .1731 .0525 .1845 .1571 .5525 .3877 .2332 100 GLU 100 -1.6894 1.1195 999.9900 -1.0323 -.5746 -.5442 .4469 .2023 .3042 -.2546 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .5943 .8541 .5672 .6603 .6189 .7339 102 LYS 102 -.3543 .4914 999.9900 .6906 -2.6618 -.2287 .0259 .0061 .0143 -.1588 103 ILE 103 -.2490 .2838 999.9900 999.9900 .7362 .2570 .6275 .5943 .6081 .3985 104 LEU 104 -2.5767 .8847 999.9900 999.9900 -.2242 -.6387 .1054 .6750 .4377 -.2272 105 ASP 105 -.7005 -3.1847 999.9900 999.9900 -.3226 -1.4026 -.5284 .6499 .1590 -.8173 106 LYS 106 -.2455 -1.8181 999.9900 .5761 .6340 -.0555 -.9268 .1952 -.2723 -.1442 107 VAL 107 .4077 999.9900 .4980 999.9900 .8960 .6006 .1007 .5809 .3808 .4967 108 VAL 108 .2313 999.9900 -1.0788 999.9900 .7394 -.0360 -.2389 .4627 .1703 .0231 109 GLY 109 -.9159 999.9900 999.9900 999.9900 .7039 -.1060 .0486 .5821 .3450 .1047 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 -.6283 -1.2926 -.4470 .4228 .0604 -.6523 111 LYS 111 -.9887 1.1488 999.9900 .3240 -.8987 -.0181 -.6761 .1613 -.1876 -.0865 112 LYS 112 .6751 .8596 999.9900 -.0397 .7460 .4403 .4615 .5314 .5023 .4563 113 ASP 113 1.3227 -.5059 999.9900 999.9900 .5431 .4533 .3246 .6675 .5246 .4704 114 GLU 114 .8733 -.6022 999.9900 -1.0323 .6899 -.0178 .4342 .5705 .5137 .1555 115 LEU 115 .8182 .3099 999.9900 999.9900 .7348 .6210 -.0055 .5821 .3373 .4879 116 GLN 116 .7451 -.1114 999.9900 1.3059 .9038 .7108 .5272 .5623 .5477 .6555 117 SER 117 .5030 999.9900 -.7153 999.9900 -.0193 -.0772 .5037 .5701 .5424 .1684 118 THR 118 1.2375 999.9900 .4804 999.9900 .2056 .6411 .6201 .4535 .5229 .5994 119 ILE 119 1.0115 .6227 999.9900 999.9900 .4912 .7085 .3799 .4838 .4405 .5978 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .6462 .6799 .6658 .5033 121 LYS 121 .9480 1.1188 999.9900 -.4035 .5595 .3639 -.7342 .1067 -.2437 .1702 122 HIS 122 -.3228 .0552 999.9900 999.9900 -.6493 -.3057 .5770 .6030 .5922 .0526 123 LEU 123 -1.1256 -2.7185 999.9900 999.9900 .4774 -1.1222 -.0749 .1641 .0645 -.6555 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .2253 .3596 .3020 .2925 Means: -.1962 -.0687 -.0214 .3868 .0462 -.0161 -.0872 .4159 .2057 .0545 2.00 refined_19