1 GLY 1 999.9900 999.9900 999.9900 999.9900 .8897 .8897 .1239 .5963 .3601 .5366 2 HIS 2 -.8113 .5883 999.9900 999.9900 .2322 .0031 .2898 .6039 .4730 .1806 3 HIS 3 -2.5191 .5883 999.9900 999.9900 -.6493 -.8601 -.3747 .5728 .1780 -.4764 4 HIS 4 -.7615 -.4813 999.9900 999.9900 .6686 -.1914 -.2671 .5887 .2321 -.0505 5 HIS 5 -1.1190 .9162 999.9900 999.9900 .5967 .1313 .3416 .5774 .4791 .2626 6 HIS 6 -1.7665 -.4813 999.9900 999.9900 .5967 -.5504 -.1794 .4376 .1805 -.2786 7 HIS 7 -.8643 1.3140 999.9900 999.9900 1.0097 .4865 .0588 .5249 .3307 .4086 8 LEU 8 -1.7747 -2.1315 999.9900 999.9900 -.1229 -1.3431 .3100 .5457 .4475 -.6347 9 GLU 9 -1.3222 -2.8418 999.9900 -1.0323 -.6780 -1.4686 -.3410 .2779 .0200 -.9896 10 CYS 10 -.4826 999.9900 .1296 999.9900 -1.7809 -.7113 -.2309 .6277 .2700 -.3474 11 SER 11 -1.8983 999.9900 -.7153 999.9900 .5215 -.6974 .0427 .3806 .2398 -.3338 12 SER 12 -1.4109 999.9900 -.7153 999.9900 .9098 -.4055 .3636 .4473 .4125 -.0811 13 ASP 13 -3.3417 -.2599 999.9900 999.9900 .9215 -.8934 -.0408 .1097 .0470 -.5223 14 SER 14 -.5665 999.9900 -.7153 999.9900 .1597 -.3740 .2913 .5877 .4642 -.0486 15 LEU 15 -.2311 -1.8410 999.9900 999.9900 -.0758 -.7160 -.5303 .5956 .1265 -.4165 16 GLN 16 -1.4685 .0182 999.9900 1.3059 .1963 .0130 -2.4477 -.3675 -1.2342 -.4605 17 LEU 17 -.4416 .8710 999.9900 999.9900 -1.0998 -.2235 -.7749 .6089 .0323 -.1673 18 HIS 18 -.3228 -.9211 999.9900 999.9900 -1.6368 -.9602 -.4168 .2343 -.0370 -.6127 19 ASN 19 -.7163 -.1757 999.9900 999.9900 -2.3288 -1.0736 .4382 -.0987 .1250 -.5762 20 VAL 20 .0764 999.9900 .3968 999.9900 -.3121 .0537 .3166 .5628 .4602 .2081 21 PHE 21 -.2560 .5389 999.9900 999.9900 .5949 .2926 -.2882 .5171 .1815 .2213 22 VAL 22 -.0288 999.9900 .1416 999.9900 -1.3636 -.4169 -1.1948 .0503 -.4685 -.4790 23 TYR 23 -3.6999 -1.6012 999.9900 999.9900 .3421 -1.6530 -.5135 .0879 -.1627 -1.0769 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 .8897 -1.2983 -.0903 .6406 .3158 -.5116 25 SER 25 1.1864 999.9900 -.7153 999.9900 -.3096 .0538 .4276 .3326 .3722 .1843 26 PHE 26 -1.5081 .3397 999.9900 999.9900 -.0962 -.4215 .5698 .6276 .6035 -.0134 27 GLN 27 -.8363 -.2368 999.9900 1.3059 .1963 .1073 -.2573 .5996 .2426 .1286 28 ASP 28 -1.5723 -.5059 999.9900 999.9900 .0868 -.6638 .5097 .3109 .3937 -.2342 29 PRO 29 .4698 999.9900 999.9900 999.9900 -.5244 -.0273 .5692 .4173 .4806 .2330 30 ASP 30 1.1285 -.8657 999.9900 999.9900 .5431 .2687 .6149 .5895 .6001 .4021 31 VAL 31 .3707 999.9900 -1.0788 999.9900 -.3781 -.3621 .4524 .1634 .2838 -.0941 32 ILE 32 .6852 -.9795 999.9900 999.9900 -.4906 -.2617 -.4688 .1148 -.1284 -.2278 33 ASN 33 .9642 -1.4522 999.9900 999.9900 .1585 -.1098 .0382 -.6752 -.3779 -.1933 34 VAL 34 -.2954 999.9900 -1.0788 999.9900 -.8010 -.7251 .4798 .6158 .5591 -.2159 35 MET 35 1.1168 -2.0676 999.9900 2.2863 1.2917 .6568 .5422 .4437 .4847 .6022 36 LEU 36 -2.8468 -1.9410 999.9900 999.9900 .9565 -1.2771 -.0365 -1.5400 -.9135 -1.0816 37 ASP 37 -3.3417 -.5059 999.9900 999.9900 -.3226 -1.3901 -.4392 -.0032 -.1848 -.9225 38 ARG 38 -2.9267 1.0644 999.9900 .6901 -.8847 -.2734 .3530 .4238 .3943 -.0843 39 THR 39 -3.0201 999.9900 .2916 999.9900 .6695 -.6863 .4348 .5056 .4761 -.2237 40 PRO 40 .1514 999.9900 999.9900 999.9900 .5793 .3654 .6621 .4808 .5564 .4684 41 GLU 41 -1.0793 .8034 999.9900 -1.0323 -1.8950 -.8008 -.5189 .5755 .1195 -.5244 42 ILE 42 -.6670 .2838 999.9900 999.9900 -.7199 -.3677 .0701 .4841 .3116 -.1098 43 VAL 43 .0764 999.9900 -1.0788 999.9900 .6959 -.1021 -.1642 .5081 .2280 .0075 44 SER 44 -.5457 999.9900 .3727 999.9900 .7151 .1807 .2394 .4795 .3795 .2522 45 ALA 45 -.7438 999.9900 999.9900 999.9900 .6227 -.0606 -.3911 .5851 .1783 .0182 46 THR 46 .4874 999.9900 .0483 999.9900 .1586 .2314 -.4496 .3895 .0398 .1268 47 LEU 47 -.7094 -.0669 999.9900 999.9900 .6708 -.0352 .5132 .5075 .5099 .1830 48 PRO 48 -.7236 999.9900 999.9900 999.9900 .2426 -.2405 .1626 .5777 .4047 .0648 49 GLY 49 .6263 999.9900 999.9900 999.9900 .2296 .4280 .0918 .6804 .4188 .4070 50 PHE 50 .2240 .5510 999.9900 999.9900 .7193 .4981 -.3181 .5305 .1769 .3413 51 GLN 51 -.3854 .1562 999.9900 1.3059 .2680 .3362 .4816 .6471 .5782 .4122 52 ARG 52 -.6502 -.5720 999.9900 .1593 -.2445 -.2296 -2.9503 .1040 -1.1686 -.5706 53 PHE 53 .1032 -.9296 999.9900 999.9900 .1482 -.2261 -.4689 .3280 -.0041 -.1639 54 ARG 54 -.3624 -.0419 999.9900 .6901 .7064 .3364 -.1935 .3630 .1311 .2645 55 LEU 55 -2.0617 -3.3760 999.9900 999.9900 -.0308 -1.8228 -.8679 .3124 -.1794 -1.2048 56 LYS 56 -.2455 -2.4344 999.9900 .5131 .0525 -.3202 -.4887 .1051 -.1423 -.2835 57 GLY 57 -3.4864 999.9900 999.9900 999.9900 .5069 -1.4897 -.1160 .4829 .2167 -.6532 58 ARG 58 -2.0927 -1.8960 999.9900 1.2696 .5640 -.1771 .1038 .4208 .2887 -.0516 59 LEU 59 -1.3650 .5315 999.9900 999.9900 -1.8015 -.8783 -.0382 .2823 .1487 -.4782 60 TYR 60 -.3370 -.1547 999.9900 999.9900 -.7591 -.4169 .5538 .1956 .3448 -.1003 61 PRO 61 -3.5209 999.9900 999.9900 999.9900 -1.3105 -2.4157 .1655 .2284 .2022 -1.1094 62 CYS 62 -1.3337 999.9900 .1296 999.9900 .4013 -.2676 .4212 .2837 .3410 -.0196 63 ILE 63 -.2252 -.0177 999.9900 999.9900 -2.1444 -.7958 -.2234 .3425 .1067 -.4536 64 VAL 64 -.3288 999.9900 -.5532 999.9900 .0545 -.2758 .3997 .1979 .2820 -.0460 65 PRO 65 .4011 999.9900 999.9900 999.9900 -.1935 .1038 .3824 .5487 .4794 .2847 66 SER 66 .2241 999.9900 -.7153 999.9900 -.0193 -.1702 .4264 .6543 .5593 .1140 67 GLU 67 .6833 .4305 999.9900 -1.0323 -1.2865 -.3013 .5061 .5616 .5385 -.0229 68 LYS 68 -2.0221 -1.6955 999.9900 -.4035 -.0430 -.9135 -.5583 -.0861 -.2829 -.7446 69 GLY 69 -.7142 999.9900 999.9900 999.9900 -.3452 -.5297 -.6836 .6351 .0490 -.2770 70 GLU 70 -.6559 -1.4588 999.9900 .3501 -1.0906 -.7138 -.3330 .0909 -.0857 -.5162 71 VAL 71 .4077 999.9900 .5873 999.9900 -.3781 .2056 -.8224 .6781 .0529 .0945 72 HIS 72 -.2950 -1.1713 999.9900 999.9900 .3381 -.3761 -.0304 .4018 .2218 -.1513 73 GLY 73 -1.2645 999.9900 999.9900 999.9900 -.2133 -.7389 -1.7623 .6474 -.4236 -.6482 74 LYS 74 -.2455 .2165 999.9900 .4405 -.3378 .1028 -.0986 .6280 .3252 .1491 75 VAL 75 .3372 999.9900 .2799 999.9900 -.2503 .1223 .4872 .6515 .5830 .3011 76 LEU 76 -.4065 .8730 999.9900 999.9900 .4504 .3056 .1874 .3606 .2885 .2930 77 MET 77 -.5881 .8105 999.9900 .9587 -.3043 .2192 -.4252 .4245 .0705 .1460 78 GLY 78 .1572 999.9900 999.9900 999.9900 .6890 .4231 .5082 .5623 .5382 .4792 79 VAL 79 -.4842 999.9900 -.0276 999.9900 .2144 -.0991 -.0898 .5224 .2673 .0270 80 THR 80 -.1608 999.9900 .9776 999.9900 .6695 .4954 .0081 .5392 .3179 .4067 81 SER 81 .7360 999.9900 -.7153 999.9900 -1.9795 -.6530 .5463 .6417 .6019 -.1542 82 ASP 82 1.1359 -1.7735 999.9900 999.9900 .2216 -.1387 -.7914 .3492 -.1261 -.1716 83 GLU 83 -.2326 .5971 999.9900 .3501 .4218 .2841 .4820 .1809 .3064 .2999 84 LEU 84 .8442 -1.4036 999.9900 999.9900 .9565 .1324 .2556 .1693 .2052 .1644 85 GLU 85 .8733 -.1645 999.9900 -1.0323 .3223 -.0003 .4674 .5135 .4943 .1633 86 ASN 86 1.0488 .3924 999.9900 999.9900 .1585 .5332 -.1158 .5377 .2654 .4043 87 LEU 87 1.1349 .8847 999.9900 999.9900 .0933 .7043 .4577 .5544 .5141 .6250 88 ASP 88 1.3227 -1.4542 999.9900 999.9900 .7118 .1935 .5415 .5156 .5264 .3275 89 ALA 89 .3637 999.9900 999.9900 999.9900 -.8374 -.2369 .5566 .6207 .5940 .1759 90 VAL 90 .9834 999.9900 -1.0788 999.9900 .8960 .2669 -.3012 .4464 .1349 .1892 91 GLU 91 -.2127 .4305 999.9900 -1.0323 -1.8950 -.6774 .4380 .5234 .4878 -.2914 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .4101 .0320 .4483 -.4029 -.0246 .0274 93 ASN 93 .9642 -.1227 999.9900 999.9900 .3587 .4001 .5780 .4762 .5186 .4509 94 GLU 94 -3.2255 -1.0866 999.9900 -1.0323 .5112 -1.2083 .3106 .2626 .2826 -.7100 95 TYR 95 -.1271 .4149 999.9900 999.9900 .1301 .1393 .4403 .5517 .5053 .2820 96 GLU 96 -.4615 .8332 999.9900 -1.0323 -.4821 -.2857 -.3142 .3831 .0926 -.1790 97 ARG 97 -.8053 -.1877 999.9900 .6901 .4837 .1741 -.9761 .3136 -.2238 .0297 98 VAL 98 -.1853 999.9900 -.5532 999.9900 .7810 .0142 -.2444 .5803 .2367 .0757 99 THR 99 -.0475 999.9900 -.8810 999.9900 -.0562 -.3283 .0286 .5069 .3076 -.0898 100 VAL 100 -.0523 999.9900 -.5532 999.9900 .5776 -.0093 .0886 .6758 .4312 .1473 101 GLY 101 -1.5840 999.9900 999.9900 999.9900 .8277 -.3782 -.4171 .5909 .1429 -.1456 102 ILE 102 -1.1241 -2.1272 999.9900 999.9900 .4912 -.9200 -.9329 .4416 -.1311 -.6503 103 VAL 103 .3894 999.9900 .5873 999.9900 .6503 .5423 .1466 .5973 .4095 .4742 104 ARG 104 -.3884 1.1781 999.9900 .1593 .9385 .4094 .0899 .6596 .4222 .3995 105 GLU 105 -.5936 .8793 999.9900 -1.0323 -.1867 -.2333 .5705 .5422 .5540 .0299 106 ASP 106 -3.3417 -1.8420 999.9900 999.9900 -1.1781 -2.1206 .3568 -.1344 .0703 -1.2279 107 ASN 107 -1.1872 -.2320 999.9900 999.9900 -.1777 -.5323 .4885 .4276 .4530 -.1362 108 SER 108 -3.7598 999.9900 -.7153 999.9900 .1597 -1.4385 .4543 .1066 .2515 -.7509 109 GLU 109 -.4269 -.5578 999.9900 -1.0323 .4526 -.3911 -.5965 .2695 -.0913 -.3153 110 LYS 110 -.2400 .1966 999.9900 .5761 .1791 .2576 -.8327 .5360 -.0343 .1416 111 MET 111 -.4857 .3244 999.9900 .9587 -.8385 -.0103 -.4238 .3263 .0137 -.0231 112 ALA 112 -1.1448 999.9900 999.9900 999.9900 -.0105 -.5777 -.6048 .6531 .1289 -.2768 113 VAL 113 -1.2342 999.9900 -1.0788 999.9900 -.4490 -.9207 -.2735 .6586 .2702 -.4754 114 LYS 114 -.3286 -2.1617 999.9900 .5131 -.8987 -.4725 -.4610 .4813 .0887 -.3346 115 THR 115 -.0676 999.9900 -.8810 999.9900 .6112 -.1125 -.7194 .4697 -.0257 -.1174 116 TYR 116 .0214 -.1547 999.9900 999.9900 .7393 .2020 -1.1184 .5374 -.1525 .0050 117 MET 117 -.8637 -.2892 999.9900 .9587 .0476 -.0366 .1971 .2812 .2462 .0553 118 TRP 118 -.1712 -.0403 999.9900 999.9900 -1.6678 -.6264 .2880 .2824 .2848 -.2617 119 ILE 119 .6852 -.0414 999.9900 999.9900 .4509 .3649 .6067 .5535 .5757 .4510 120 ASN 120 .9310 -1.0148 999.9900 999.9900 -1.3432 -.4757 .5756 .3509 .4445 -.1001 121 LYS 121 -3.5196 .1550 999.9900 -.0397 -.0430 -.6974 -.7473 -1.3518 -1.1000 -.7980 122 ALA 122 -1.9174 999.9900 999.9900 999.9900 .7881 -.5647 .1250 .4988 .3431 -.1264 123 ASP 123 -1.5723 -2.4630 999.9900 999.9900 -.4783 -1.5045 .3978 .2826 .3306 -.7666 124 PRO 124 .0709 999.9900 999.9900 999.9900 .6931 .3820 .6259 .4045 .4968 .4486 125 ASP 125 1.1285 -2.1980 999.9900 999.9900 .3772 -.2307 .5741 .4247 .4870 .0613 126 MET 126 -.7385 -.2135 999.9900 .9587 -1.2625 -.3140 .4802 .4783 .4791 -.0496 127 PHE 127 -2.3628 .4845 999.9900 999.9900 -.0075 -.6286 -.1187 .1008 .0093 -.3807 128 GLY 128 -2.6716 999.9900 999.9900 999.9900 -.5578 -1.6147 -1.4319 .2636 -.4900 -1.0994 129 GLU 129 -.5578 -2.8418 999.9900 -1.0323 -2.5035 -1.7339 -1.5259 -.0744 -.6792 -1.4226 130 TRP 130 -.0034 .2071 999.9900 999.9900 -.9146 -.2370 -.0314 .1450 .0715 -.1195 131 ASN 131 -2.8943 -.3237 999.9900 999.9900 .3587 -.9531 -1.2831 .0732 -.4919 -.8138 132 PHE 132 .4032 .1608 999.9900 999.9900 -.0075 .1855 .4508 -.1513 .0996 .1712 133 GLU 133 .6116 -.5578 999.9900 .3501 .2101 .1535 .5410 .5587 .5513 .2856 134 GLU 134 .8733 .7809 999.9900 -1.0323 .3899 .2529 .6267 .4401 .5179 .3464 135 TRP 135 1.2612 .2071 999.9900 999.9900 .5918 .6867 .5534 .4328 .4830 .6092 136 LYS 136 .7090 1.1488 999.9900 .9312 -.3378 .6765 .6974 .5953 .6378 .6679 137 ARG 137 -.0269 .5439 999.9900 .1593 .5247 .2721 .2816 .6321 .4860 .3248 138 LEU 138 .2140 -1.6462 999.9900 999.9900 .2381 -.3980 .2861 .4981 .4098 -.0820 139 HIS 139 .2028 .3416 999.9900 999.9900 -.1902 .1181 .5883 .5530 .5677 .2991 140 LYS 140 .9480 .8340 999.9900 .3240 .8827 .6626 .4386 .6362 .5538 .6268 141 LYS 141 .7090 -.2178 999.9900 -.4035 -.4103 -.1452 .2841 .3905 .3462 -.0074 142 LYS 142 1.0838 .8596 999.9900 -.4035 -1.6664 -.1060 .0133 .1712 .1054 -.0494 143 PHE 143 .8041 -.1288 999.9900 999.9900 1.0159 .5638 .3815 .0854 .2088 .4317 144 ILE 144 .0556 -.0177 999.9900 999.9900 .9338 .3239 .1464 .4878 .3455 .3212 145 GLU 145 .8604 .4305 999.9900 -1.0323 .5112 .1924 .5751 .5317 .5498 .3127 146 THR 146 .1421 999.9900 -.8810 999.9900 -.8522 -.5304 .1760 .3679 .2880 -.2094 147 PHE 147 .0766 -.1998 999.9900 999.9900 .2172 .0313 -.2292 .6169 .2643 .0963 148 LYS 148 1.0429 .4325 999.9900 -.4035 .7460 .2829 .3356 .4776 .4184 .3182 149 LYS 149 .9480 1.1488 999.9900 .8416 .5595 .8679 .3982 .5584 .4916 .7566 150 ILE 150 .5785 .6227 999.9900 999.9900 .3195 .5069 .4293 .5319 .4892 .4964 151 MET 151 1.1168 .5321 999.9900 .9587 -.3043 .5758 .2844 .4768 .3967 .5108 152 GLU 152 .8733 1.0486 999.9900 -1.0323 .2865 .2940 .2344 .5116 .3961 .3203 153 CYS 153 .8160 999.9900 .1296 999.9900 .2612 .4023 .5720 .6514 .6184 .4860 154 LYS 154 -.2512 1.1488 999.9900 .3546 -1.2036 .0807 .3459 .5393 .4587 .1841 155 LYS 155 -.5592 .8340 999.9900 .4405 -.5755 .1161 .6165 .5228 .5619 .2457 156 LYS 156 -3.5196 .1966 999.9900 -.4035 -.4103 -.9081 .2070 -.8254 -.3952 -.7370 157 PRO 157 -.6122 999.9900 999.9900 999.9900 .7281 .0579 .5752 .5935 .5859 .3212 158 GLN 158 1.2265 -1.6169 999.9900 2.7911 .5113 .7280 -.0097 .3452 .1973 .5413 159 GLY 159 -3.4864 999.9900 999.9900 999.9900 -.0631 -1.7747 -.2619 .5428 .1851 -.8171 160 GLN 160 -.2217 .4476 999.9900 1.3059 -.9446 .1468 -.7272 .6147 .0556 .0791 161 GLY 161 -2.0431 999.9900 999.9900 999.9900 .2296 -.9068 -1.6950 .3999 -.5311 -.7771 162 ASN 162 -2.1824 .3924 999.9900 999.9900 -.4633 -.7511 -.7365 .1087 -.2434 -.5762 163 ASP 163 -.4620 -.2599 999.9900 999.9900 .8336 .0372 -.7322 .0857 -.2551 -.1070 164 ASP 164 -.4515 -.9533 999.9900 999.9900 -2.9873 -1.4640 -.7446 .3893 -.0831 -.9495 165 ILE 165 -2.1127 -.4893 999.9900 999.9900 -2.8566 -1.8195 -.7188 .2041 -.1804 -1.1947 166 SER 166 -1.7311 999.9900 .8786 999.9900 -.0193 -.2906 -.1187 .5197 .2537 -.0941 167 HIS 167 -.3517 -.0777 999.9900 999.9900 -.0263 -.1519 -1.4656 .1269 -.5366 -.3589 168 VAL 168 -2.0685 999.9900 -.5532 999.9900 .3189 -.7676 -1.0719 -.0664 -.4854 -.6882 169 LEU 169 -.3075 .5315 999.9900 999.9900 .7753 .3331 .2045 .5383 .3992 .3484 170 ARG 170 -.6502 -2.8571 999.9900 .1593 -1.7309 -.9839 -.8689 .3778 -.1417 -.7730 171 GLU 171 -1.1314 -.2267 999.9900 -1.0323 -.1867 -.6443 -.6239 .4460 .0002 -.4592 172 ASP 172 .0267 -.9533 999.9900 999.9900 -.1266 -.3511 -.2335 .4825 .1842 -.1608 173 GLN 173 999.9900 .1562 999.9900 1.3059 999.9900 .7310 .1723 .3459 .2715 .4951 Means: -.5631 -.3019 -.3131 .2228 -.0717 -.2422 -.0495 .3747 .1972 -.0895 2.00 refined_12