1 GLY 1 999.9900 999.9900 999.9900 999.9900 .6890 .6890 .0974 .5739 .3356 .4534 2 HIS 2 -.0795 .4588 999.9900 999.9900 -.1902 .0630 -.0937 .5105 .2587 .1212 3 HIS 3 -1.1973 .6586 999.9900 999.9900 .5185 -.0068 .3389 .5761 .4773 .1790 4 HIS 4 -.5497 -.1263 999.9900 999.9900 -1.6368 -.7709 .3833 .4191 .4042 -.3021 5 HIS 5 -.9209 .4588 999.9900 999.9900 -1.6368 -.6996 .2938 .5995 .4721 -.2411 6 HIS 6 -.4447 .4588 999.9900 999.9900 -1.0138 -.3332 .1177 .5768 .3855 -.0611 7 HIS 7 -.2950 -1.0384 999.9900 999.9900 -.6493 -.6609 .4844 .2917 .3720 -.2413 8 LEU 8 -3.7702 -1.2835 999.9900 999.9900 -.9806 -2.0114 -.2677 -.0185 -.1223 -1.2641 9 GLU 9 -.8591 .8332 999.9900 -1.0323 .3568 -.1754 .3754 .4878 .4409 .0269 10 CYS 10 -3.0830 999.9900 .8629 999.9900 .2612 -.6530 .5430 .2439 .3685 -.2344 11 SER 11 -.7443 999.9900 .3727 999.9900 .5740 .0675 .1810 .6212 .4378 .2009 12 SER 12 .9076 999.9900 -.0289 999.9900 .9098 .5962 .1212 .5205 .3541 .4860 13 ASP 13 -3.3417 -.2599 999.9900 999.9900 .7866 -.9383 .3038 .3410 .3255 -.4340 14 SER 14 -2.4175 999.9900 -.7153 999.9900 .7151 -.8059 -.0849 .4022 .1993 -.4201 15 LEU 15 -.4108 -1.5832 999.9900 999.9900 -.0758 -.6899 .4345 .4989 .4720 -.2273 16 GLN 16 -3.1236 1.1250 999.9900 1.3059 -1.2230 -.4790 .1074 -.6581 -.3391 -.4111 17 LEU 17 -.6961 -2.1315 999.9900 999.9900 -1.8015 -1.5430 -2.7871 -.2622 -1.3143 -1.5357 18 HIS 18 -.6701 .0128 999.9900 999.9900 .5967 -.0202 -.6845 .2748 -.1249 -.0941 19 ASN 19 -1.1452 -.1757 999.9900 999.9900 -.2632 -.5280 -.9645 -.0205 -.4138 -.5138 20 VAL 20 -.0463 999.9900 -1.0788 999.9900 .8960 -.0763 -.1150 .1351 .0309 -.0418 21 PHE 21 -.2560 .8308 999.9900 999.9900 .7573 .4440 .2211 .3933 .3215 .3893 22 VAL 22 -2.6451 999.9900 -.0276 999.9900 -2.9040 -1.8589 .6278 .3411 .4606 -.9216 23 TYR 23 -3.6999 -1.2283 999.9900 999.9900 -1.0119 -1.9801 .3543 -.1862 .0390 -1.1544 24 GLY 24 -2.4582 999.9900 999.9900 999.9900 .8277 -.8153 .2825 .4874 .3963 -.2152 25 SER 25 1.1864 999.9900 -.7153 999.9900 .1597 .2103 .3091 .4819 .4099 .2844 26 PHE 26 -.8947 .1608 999.9900 999.9900 -1.2178 -.6505 -1.7986 .3934 -.5199 -.6714 27 GLN 27 -3.1236 -2.6982 999.9900 1.3059 -.2736 -1.1974 .0057 .1157 .0698 -.7780 28 ASP 28 -1.5723 -1.1062 999.9900 999.9900 .5431 -.7118 .5660 .5040 .5299 -.2131 29 PRO 29 .4698 999.9900 999.9900 999.9900 .5793 .5246 .4308 .3817 .4022 .4654 30 ASP 30 .9343 -.5059 999.9900 999.9900 -.4783 -.0166 .6183 .6313 .6259 .2399 31 VAL 31 1.0462 999.9900 .7395 999.9900 .8960 .8939 .6047 .5271 .5594 .7627 32 ILE 32 1.0115 -.3653 999.9900 999.9900 -.7199 -.0246 -.8975 .0311 -.3558 -.1880 33 ASN 33 1.1117 -1.4522 999.9900 999.9900 .6605 .1067 .0375 -.1748 -.0863 .0366 34 VAL 34 -.1540 999.9900 .3968 999.9900 -.9137 -.2237 .4910 .6808 .6017 .1002 35 MET 35 1.1168 -2.5481 999.9900 .9587 -.1136 -.1466 .4952 .4510 .4694 .0600 36 LEU 36 -3.7702 -3.3760 999.9900 999.9900 -.2242 -2.4568 .2909 -.5399 -.1937 -1.5239 37 ASP 37 -3.3417 -1.3328 999.9900 999.9900 .0868 -1.5292 -.4827 .2003 -.0843 -.9740 38 ARG 38 -1.4318 1.0644 999.9900 1.6274 .1299 .6034 -1.0167 .5874 -.0810 .3697 39 THR 39 -1.4518 999.9900 -.8810 999.9900 .1092 -.7412 -.0590 .5525 .2977 -.3460 40 PRO 40 .1514 999.9900 999.9900 999.9900 .4496 .3005 .5596 .5237 .5386 .4211 41 GLU 41 -.7635 1.2230 999.9900 -1.0323 -1.2865 -.4648 -5.7741 .1088 -2.3424 -1.2541 42 ILE 42 .2768 .2838 999.9900 999.9900 -.5989 -.0128 -2.5288 .6165 -.6941 -.3901 43 VAL 43 .0764 999.9900 -1.0788 999.9900 -.3121 -.4381 -.9637 .4595 -.1335 -.3637 44 SER 44 -.2806 999.9900 -.7153 999.9900 .5215 -.1581 -1.0680 .3799 -.2234 -.2325 45 ALA 45 -.3857 999.9900 999.9900 999.9900 .8416 .2280 -1.5927 .6543 -.2820 -.1206 46 THR 46 .4909 999.9900 .2916 999.9900 -.0562 .2421 -.4078 .5857 .1717 .1808 47 LEU 47 -1.4828 -.0669 999.9900 999.9900 .7348 -.2717 .3898 .5227 .4673 .0195 48 PRO 48 -.7236 999.9900 999.9900 999.9900 .6931 -.0153 .0311 .5816 .3522 .1455 49 GLY 49 .1123 999.9900 999.9900 999.9900 .6270 .3696 .3621 .6943 .5467 .4489 50 PHE 50 .1414 .1357 999.9900 999.9900 -.0075 .0899 -.0656 .5048 .2671 .1418 51 GLN 51 -.3034 .1562 999.9900 1.3059 .2680 .3567 .4441 .5384 .4991 .4016 52 ARG 52 -.6502 -2.8571 999.9900 .1593 -.2445 -.6867 -3.9938 -.4418 -1.9218 -1.1241 53 PHE 53 -1.0508 -1.5726 999.9900 999.9900 -1.2178 -1.2804 .2589 .4105 .3473 -.6344 54 ARG 54 -.3214 -1.6149 999.9900 .1593 .0662 -.3103 .4388 .0914 .2361 -.1459 55 LEU 55 -1.0000 -1.4036 999.9900 999.9900 .9565 -.4824 -.1583 -.3555 -.2733 -.3922 56 LYS 56 -3.5196 .0632 999.9900 .9587 -.4892 -.4057 .2417 .0754 .1447 -.2444 57 GLY 57 -2.4582 999.9900 999.9900 999.9900 -.2133 -1.3357 .6277 .6771 .6551 -.3417 58 ARG 58 -.5614 -2.8571 999.9900 .1593 .3956 -.5409 -.7248 .3031 -.1252 -.4466 59 LEU 59 -.8682 -.0082 999.9900 999.9900 -.4635 -.4466 -.5891 .2408 -.1050 -.3376 60 TYR 60 -.7788 -.3674 999.9900 999.9900 -1.3683 -.8382 .5180 -.2884 .0476 -.4570 61 PRO 61 -2.8996 999.9900 999.9900 999.9900 -.8366 -1.8681 -.1031 .0891 .0090 -.9376 62 CYS 62 -.0229 999.9900 .1296 999.9900 .5249 .2106 .2424 .5150 .4014 .2778 63 ILE 63 .0718 -.3653 999.9900 999.9900 -.7199 -.3378 -.1585 .5770 .2705 -.1190 64 VAL 64 -.0463 999.9900 -.2457 999.9900 .2144 -.0259 .4052 .3318 .3623 .1319 65 PRO 65 -1.9661 999.9900 999.9900 999.9900 -.5244 -1.2453 -.0604 .3172 .1599 -.5584 66 SER 66 -1.6828 999.9900 -.7153 999.9900 -1.9795 -1.4592 -.0344 .1923 .0979 -.8439 67 GLU 67 .8604 -1.4588 999.9900 -1.0323 -1.2865 -.7293 -.1235 .1208 .0190 -.4867 68 LYS 68 -.2978 -1.4228 999.9900 .3240 -.2707 -.2686 .1747 .5494 .3933 -.0884 69 GLY 69 -.1247 999.9900 999.9900 999.9900 .6890 .2822 -.4591 .5835 .1201 .1722 70 GLU 70 -1.2298 -.1645 999.9900 -1.0323 .7566 -.4175 -.5758 .3994 -.0069 -.3077 71 VAL 71 .4077 999.9900 .7395 999.9900 -.7002 .1490 -.8040 .5468 -.0160 .0380 72 HIS 72 -.4783 -1.5062 999.9900 999.9900 -.1902 -.7249 -.7172 .1409 -.2166 -.5502 73 GLY 73 -1.7079 999.9900 999.9900 999.9900 -.6865 -1.1972 -.7137 .7023 .0730 -.6014 74 LYS 74 -.2345 .2165 999.9900 -.4035 -1.4057 -.4461 .2598 .5529 .4307 -.2026 75 VAL 75 .5332 999.9900 .3968 999.9900 .1378 .3559 .2756 .6182 .4755 .3923 76 LEU 76 -.4065 .8730 999.9900 999.9900 .3942 .2869 -.5641 .3050 -.0571 .1203 77 MET 77 -.2651 -.7184 999.9900 .9587 -.8385 -.2158 -.5390 .4822 .0567 -.1534 78 GLY 78 -.3903 999.9900 999.9900 999.9900 .2782 -.0560 .0918 .6494 .4016 .1573 79 VAL 79 -.3682 999.9900 -1.0788 999.9900 .7810 -.2220 -.1055 .4380 .2116 -.0667 80 THR 80 -.1761 999.9900 .4804 999.9900 .4476 .2506 .4195 .5686 .5065 .3480 81 SER 81 .8349 999.9900 -.0289 999.9900 .5215 .4425 .6782 .6402 .6560 .5292 82 ASP 82 1.3227 -.6654 999.9900 999.9900 -.7687 -.0371 .1321 .5363 .3679 .1114 83 GLU 83 .0765 -.0067 999.9900 -1.0323 -.1261 -.2721 -.1522 -.0202 -.0752 -.2102 84 LEU 84 .9913 -2.0611 999.9900 999.9900 .5787 -.1637 .2687 .4668 .3843 .0489 85 GLU 85 .8733 -.5578 999.9900 1.1588 .6424 .5292 .6113 .5987 .6040 .5544 86 ASN 86 1.0488 .1037 999.9900 999.9900 -.0996 .3510 .3741 .5951 .5030 .4044 87 LEU 87 1.1349 .8847 999.9900 999.9900 .3942 .8046 .1260 .4875 .3369 .6055 88 ASP 88 .9343 -.5889 999.9900 999.9900 -.1266 .0729 -.0829 .5772 .3022 .1426 89 ALA 89 .3637 999.9900 999.9900 999.9900 -.1879 .0879 .5519 .6901 .6325 .3545 90 VAL 90 .3041 999.9900 -1.0788 999.9900 .5258 -.0829 -.3978 .3055 .0124 -.0682 91 GLU 91 -.1289 .6687 999.9900 -1.0323 -.7952 -.3219 .6558 .6691 .6635 .0062 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .2782 -.0339 .5287 .3238 .4149 .1962 93 ASN 93 1.1678 .1037 999.9900 999.9900 -.0996 .3907 .5834 .5422 .5593 .4595 94 GLU 94 -2.2616 1.1195 999.9900 -1.0323 .2101 -.4911 .5233 .5977 .5667 -.1406 95 TYR 95 -.2656 .5297 999.9900 999.9900 .6984 .3209 .6466 .6559 .6520 .4530 96 GLU 96 -.3484 .8034 999.9900 -1.0323 -.4821 -.2648 .6037 .6177 .6119 .0270 97 ARG 97 -.4945 -.3536 999.9900 .6901 -.2445 .0575 .3151 .2527 .2787 .1222 98 VAL 98 -.0523 999.9900 -1.0788 999.9900 .4989 -.2107 -.8961 -.2922 -.5438 -.3641 99 THR 99 .2423 999.9900 -.8810 999.9900 .2056 -.1444 -.7767 .3247 -.1342 -.1770 100 VAL 100 -.0582 999.9900 -.0276 999.9900 .8960 .2701 .1883 .6890 .4804 .3375 101 GLY 101 -2.2927 999.9900 999.9900 999.9900 .4101 -.9413 -.6012 .6659 .1027 -.4545 102 ILE 102 -.7094 -2.2551 999.9900 999.9900 .7362 -.7428 -1.0464 .5270 -.1286 -.5495 103 VAL 103 .3894 999.9900 .8662 999.9900 .7394 .6650 .0769 .5921 .3774 .5328 104 ARG 104 -.3884 1.1781 999.9900 .1593 -.5739 .1069 .3752 .6297 .5237 .2199 105 GLU 105 -.2702 .5701 999.9900 -1.0323 -.1867 -.2298 .6279 .1994 .3780 -.0153 106 ASP 106 -.8696 -1.4542 999.9900 999.9900 .9215 -.4674 .6426 .0862 .3180 -.1347 107 ASN 107 -1.1872 -2.0766 999.9900 999.9900 -1.0852 -1.4497 .2789 .5915 .4613 -.6957 108 SER 108 -2.9368 999.9900 -.0289 999.9900 -.3810 -1.1156 .5971 .2085 .3704 -.5082 109 GLU 109 -.5239 -.5578 999.9900 -1.0323 -.3220 -.6090 -1.9219 .3075 -.6214 -.6751 110 LYS 110 -.3038 -.0529 999.9900 .8634 -1.0384 .0663 -.4216 .3707 .0406 .0401 111 MET 111 -.5247 .6585 999.9900 .9587 -.1136 .2447 -2.6673 .2496 -.9658 -.2398 112 ALA 112 -1.1448 999.9900 999.9900 999.9900 .2428 -.4510 -.1126 .5758 .2890 -.1097 113 VAL 113 -1.1433 999.9900 -.2457 999.9900 .2144 -.3916 .4646 .5174 .4954 -.0385 114 LYS 114 -.7069 -2.1617 999.9900 .3546 -2.0338 -.8386 -.8652 .3173 -.1754 -.6773 115 THR 115 -1.8890 999.9900 -.8810 999.9900 .2056 -.8548 -.2424 .2831 .0641 -.5047 116 TYR 116 -.4486 .8258 999.9900 999.9900 .3421 .2398 .1936 .5586 .4066 .2943 117 MET 117 -.9371 -2.5481 999.9900 .9587 -.8385 -.8413 .3201 .3012 .3091 -.4573 118 TRP 118 -.2452 -.0403 999.9900 999.9900 -1.6678 -.6511 .6042 .3221 .4396 -.2054 119 ILE 119 .6852 -3.0500 999.9900 999.9900 -.1449 -.8366 .1318 .4710 .3297 -.3814 120 ASN 120 1.3908 -.3237 999.9900 999.9900 -.5831 .1613 .6315 .5499 .5839 .3331 121 LYS 121 -3.5196 .6560 999.9900 .2495 .8457 -.3038 .0000 -.1017 -.0594 -.2315 122 ALA 122 -2.6726 999.9900 999.9900 999.9900 .8416 -.9155 .4028 .5276 .4756 -.2251 123 ASP 123 -.4515 -1.1646 999.9900 999.9900 .3772 -.4129 .5211 .4730 .4930 -.0489 124 PRO 124 -.1497 999.9900 999.9900 999.9900 -.4005 -.2751 .6168 .5269 .5644 .1484 125 ASP 125 .2706 -.5192 999.9900 999.9900 .5431 .0982 .2900 .2358 .2584 .1641 126 MET 126 -.2785 -.2135 999.9900 .9587 -1.2625 -.1990 .4967 .5970 .5552 .0497 127 PHE 127 -1.8235 .4845 999.9900 999.9900 -.5721 -.6370 -.5740 .2394 -.0995 -.4491 128 GLY 128 -1.5291 999.9900 999.9900 999.9900 -.3452 -.9371 -3.6955 .5416 -1.3416 -1.2570 129 GLU 129 -.5863 .8332 999.9900 .3501 .2101 .2018 -4.8640 .1795 -1.9220 -.6462 130 TRP 130 -.6038 -1.9067 999.9900 999.9900 -1.6678 -1.3928 -1.3268 .1534 -.4633 -1.0703 131 ASN 131 -2.8943 -.0024 999.9900 999.9900 -.1777 -1.0248 .5217 .4657 .4890 -.4174 132 PHE 132 .7405 -.8310 999.9900 999.9900 .6382 .1826 -.6013 .4017 -.0162 .0696 133 GLU 133 .8733 .8793 999.9900 1.1588 -.3984 .6282 .5180 .5843 .5566 .6025 134 GLU 134 -.9196 .4305 999.9900 .3501 -.4821 -.1553 .6150 .4972 .5462 .0818 135 TRP 135 1.0343 .2071 999.9900 999.9900 .7198 .6537 .6394 .4713 .5414 .6144 136 LYS 136 .7090 -2.4344 999.9900 1.1899 -.2082 .0892 .0971 .2511 .1869 .1135 137 ARG 137 1.0056 .1455 999.9900 .9503 -.5739 .4956 .5253 .6661 .6074 .5242 138 LEU 138 -.2311 -2.1315 999.9900 999.9900 .0933 -.7565 .4687 .5189 .4980 -.2564 139 HIS 139 .4898 -.9211 999.9900 999.9900 .8552 .1413 .5081 .5897 .5557 .3043 140 LYS 140 .7090 .8340 999.9900 .6177 .6805 .6918 .2841 .6148 .4770 .6226 141 LYS 141 1.0429 .7020 999.9900 .5368 .2547 .6146 .4821 .5389 .5152 .5849 142 LYS 142 1.0838 -.2970 999.9900 .5131 -.2707 .3085 -.1625 -.1495 -.1549 .1758 143 PHE 143 1.1962 .0348 999.9900 999.9900 1.0159 .7490 .2317 -.1835 -.0105 .4590 144 ILE 144 .4667 -.0414 999.9900 999.9900 .4912 .3055 .2054 .4720 .3609 .3188 145 GLU 145 .6116 1.1195 999.9900 -1.0323 .0339 .1832 .4394 .6551 .5652 .3045 146 THR 146 .7219 999.9900 .9776 999.9900 .3342 .6779 .2417 .5192 .4036 .5589 147 PHE 147 .8041 .2658 999.9900 999.9900 .3981 .4893 -.1569 .0595 -.0306 .2741 148 LYS 148 .9480 .8340 999.9900 .4996 .8827 .7328 .5302 .5063 .5163 .6715 149 LYS 149 .8536 .7597 999.9900 -.4035 -.8987 -.0185 .5710 .3671 .4521 .1208 150 ILE 150 .4667 .8778 999.9900 999.9900 -.1449 .3999 .4701 .5249 .5021 .4389 151 MET 151 .1537 .8373 999.9900 .9587 -1.2625 .1718 .6493 .5265 .5777 .3105 152 GLU 152 .6833 1.1195 999.9900 -1.0323 .1264 .2242 .6181 .5045 .5518 .3366 153 CYS 153 .8160 999.9900 .8629 999.9900 .5249 .7346 .5440 .6206 .5887 .6737 154 LYS 154 .8536 .0031 999.9900 .9771 .6340 .6890 .5331 .5222 .5268 .6429 155 LYS 155 -3.5196 1.2989 999.9900 1.0897 -2.0338 -.4150 -.0992 -.1662 -.1383 -.3343 156 LYS 156 -.5163 -2.1617 999.9900 .8416 -.5755 -.3141 .3299 .0738 .1805 -.1667 157 PRO 157 -3.6843 999.9900 999.9900 999.9900 .9143 -1.3850 .5584 .0498 .2617 -.5405 158 GLN 158 -3.1236 -.2368 999.9900 1.3059 .7898 -.3162 -.2756 .0728 -.0723 -.2446 159 GLY 159 -1.9441 999.9900 999.9900 999.9900 .4303 -.7569 .1237 .5000 .3328 -.2225 160 GLN 160 -2.3919 .5350 999.9900 1.3059 .5636 .0031 -.6206 .0051 -.2556 -.1005 161 GLY 161 -3.4864 999.9900 999.9900 999.9900 -.0631 -1.7747 -1.3927 .3210 -.4406 -1.1553 162 ASN 162 -.2390 .2165 999.9900 999.9900 .6279 .2018 .1418 .6248 .4236 .2744 163 ASP 163 -.2452 -.5192 999.9900 999.9900 .5431 -.0738 .3497 .2989 .3201 .0855 164 ASP 164 -1.5723 -2.0001 999.9900 999.9900 -2.9873 -2.1865 .0443 -.9055 -.5097 -1.4842 165 ILE 165 -1.4718 -1.8577 999.9900 999.9900 -.8571 -1.3955 -.0901 -.2921 -.2079 -.9138 166 SER 166 -1.4442 999.9900 -.0289 999.9900 -.8619 -.7783 -.5214 .0318 -.1987 -.5649 167 HIS 167 -.4783 -.2881 999.9900 999.9900 -.0263 -.2642 -.1064 .4066 .1929 -.0985 168 VAL 168 -1.0844 999.9900 -.0276 999.9900 .5258 -.1954 .5760 .5811 .5790 .1142 169 LEU 169 -.8188 -1.9410 999.9900 999.9900 -.0758 -.9452 .0597 .1891 .1352 -.5174 170 ARG 170 -2.9267 .6123 999.9900 .1593 -2.3710 -.8734 .5452 -.1989 .1112 -.5744 171 GLU 171 -2.8104 1.0525 999.9900 .3501 .3899 -.2545 .3640 .5156 .4524 -.0231 172 ASP 172 -.8696 -.7325 999.9900 999.9900 .4469 -.3851 -.4032 .2261 -.0361 -.2665 173 GLN 173 999.9900 -.4838 999.9900 1.3059 999.9900 .4110 .4054 .1811 .2772 .3521 Means: -.6176 -.3917 -.1355 .3882 -.1024 -.2542 -.0838 .3519 .1696 -.1071 2.00 refined_17