1 GLY 1 999.9900 999.9900 999.9900 999.9900 .6270 .6270 .0470 .5614 .3042 .4118 2 HIS 2 -.9209 .6586 999.9900 999.9900 -1.0138 -.4254 .0292 .4321 .2643 -.1630 3 HIS 3 -1.9498 -.4127 999.9900 999.9900 -1.6368 -1.3331 -.0906 .1260 .0357 -.7928 4 HIS 4 -.8113 -.8163 999.9900 999.9900 -1.0138 -.8804 -.2862 .1450 -.0347 -.5565 5 HIS 5 -1.0475 .2436 999.9900 999.9900 .5967 -.0691 .3093 -.9576 -.4297 -.1711 6 HIS 6 -3.0884 -.8163 999.9900 999.9900 -1.6368 -1.8471 .3921 .1716 .2635 -.9955 7 HIS 7 -2.5191 1.2903 999.9900 999.9900 .5967 -.2107 -.3385 -1.1985 -.8402 -.4338 8 LEU 8 -.8188 .8710 999.9900 999.9900 -.8739 -.2739 .4217 .3528 .3815 -.0094 9 GLU 9 -3.2255 .7809 999.9900 -1.0323 -1.0906 -1.1419 .2710 .1570 .2045 -.6899 10 CYS 10 -.9926 999.9900 .1296 999.9900 -.3261 -.3963 .2390 .4014 .3337 -.1097 11 SER 11 -3.7598 999.9900 -.7153 999.9900 -.0193 -1.4981 .3349 .1570 .2311 -.8005 12 SER 12 1.1864 999.9900 .3727 999.9900 .0290 .5293 .5045 .4004 .4438 .4986 13 ASP 13 -.1445 -1.7735 999.9900 999.9900 -.7687 -.8956 -.8112 .3603 -.1278 -.6275 14 SER 14 -3.2405 999.9900 -.0289 999.9900 -1.9795 -1.7496 .0211 .0079 .0134 -1.0440 15 LEU 15 -3.7702 -1.1251 999.9900 999.9900 .6926 -1.4009 -.6510 -.1937 -.3842 -1.0095 16 GLN 16 -.3535 -.2368 999.9900 1.3059 -1.6155 -.2250 .0848 .6130 .3929 -.0337 17 LEU 17 -.4371 -2.1315 999.9900 999.9900 -1.3910 -1.3199 -2.8148 .3368 -.9764 -1.2875 18 HIS 18 -.6701 .0128 999.9900 999.9900 .7352 .0260 -1.1343 .5765 -.1363 -.0960 19 ASN 19 -1.1452 -.1757 999.9900 999.9900 -.5831 -.6347 -.5018 .0208 -.1969 -.4770 20 VAL 20 .0764 999.9900 .5873 999.9900 .2144 .2927 -.3044 .5188 .1758 .2185 21 PHE 21 -.2560 .8308 999.9900 999.9900 -.0075 .1891 .1539 .3776 .2844 .2198 22 VAL 22 -.1817 999.9900 -1.0788 999.9900 -1.0415 -.7673 .0580 .3487 .2276 -.3791 23 TYR 23 -1.5571 -1.2283 999.9900 999.9900 -.2672 -1.0175 .3937 .3495 .3679 -.4619 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 -1.0172 -2.2518 .6453 .1711 .3819 -.9218 25 SER 25 .9506 999.9900 -.7153 999.9900 -.2435 -.0028 .1976 .5920 .4277 .1563 26 PHE 26 -1.9971 -.1815 999.9900 999.9900 -.0075 -.7287 .3617 .6431 .5258 -.2363 27 GLN 27 -2.6620 .6267 999.9900 1.3059 -.5521 -.3204 -.5390 .2178 -.0975 -.2671 28 ASP 28 -1.2094 -.5889 999.9900 999.9900 .6310 -.3891 .4924 .2398 .3451 -.0870 29 PRO 29 -.1156 999.9900 999.9900 999.9900 .2426 .0635 .5749 .6284 .6061 .3326 30 ASP 30 1.3227 -.5059 999.9900 999.9900 -.6624 .0515 .6951 .6053 .6427 .2910 31 VAL 31 .3707 999.9900 -1.0788 999.9900 .5521 -.0520 .1008 .3978 .2740 .0685 32 ILE 32 .7069 -.3653 999.9900 999.9900 .7362 .3593 .5325 .5388 .5362 .4298 33 ASN 33 .9642 -2.0766 999.9900 999.9900 -1.7070 -.9398 -.0351 .1254 .0585 -.5458 34 VAL 34 -.1540 999.9900 -.2457 999.9900 -2.9040 -1.1013 .4472 .5320 .4967 -.4649 35 MET 35 1.1168 -2.5481 999.9900 2.2863 .0476 .2257 .5236 .5242 .5239 .3251 36 LEU 36 -3.7702 -3.3760 999.9900 999.9900 -.1229 -2.4230 .0073 -.3627 -.2086 -1.5249 37 ASP 37 -3.3417 -.5059 999.9900 999.9900 -.8877 -1.5784 .0876 .2473 .1808 -.8801 38 ARG 38 -.9440 -.1311 999.9900 .7862 -.5739 -.0153 .0270 .5943 .3579 .0778 39 THR 39 -.9300 999.9900 -.8810 999.9900 .1092 -.5673 .2617 .5612 .4364 -.1758 40 PRO 40 .1514 999.9900 999.9900 999.9900 .3519 .2516 .4618 .5738 .5271 .3847 41 GLU 41 -.5648 .8034 999.9900 1.1588 -1.5390 -.0354 -.1881 .4399 .1782 .0184 42 ILE 42 .2593 .2838 999.9900 999.9900 .4912 .3447 -.1667 .6121 .2876 .2959 43 VAL 43 .0764 999.9900 -1.0788 999.9900 .0545 -.3159 .2487 .6073 .4579 -.0184 44 SER 44 -.2806 999.9900 .3727 999.9900 .6235 .2386 -.1098 .5846 .2953 .2381 45 ALA 45 -.3857 999.9900 999.9900 999.9900 .9520 .2832 -1.4118 .6437 -.2127 -.0504 46 THR 46 .4909 999.9900 .2916 999.9900 .4476 .4100 -.7990 .5556 -.0088 .1973 47 LEU 47 -.8349 .3419 999.9900 999.9900 .9730 .1600 .4104 .4531 .4353 .2687 48 PRO 48 -1.3581 999.9900 999.9900 999.9900 .4496 -.4543 .2894 .6155 .4797 -.0009 49 GLY 49 .6263 999.9900 999.9900 999.9900 .2782 .4523 .2890 .6371 .4824 .4577 50 PHE 50 .1414 .5510 999.9900 999.9900 -.0075 .2283 -2.1190 .3278 -.6917 -.2213 51 GLN 51 -.3854 .6816 999.9900 1.3059 .6605 .5656 -.9671 .5438 -.0858 .3065 52 ARG 52 -.3214 -.4122 999.9900 .6901 .4837 .2260 -2.5955 .4661 -.8096 -.1428 53 PHE 53 .0900 -1.8165 999.9900 999.9900 -2.2412 -1.3226 -3.8303 .1229 -1.5243 -1.5350 54 ARG 54 -.8053 -1.2607 999.9900 1.4811 -1.0907 -.0389 -.2362 -.1900 -.2093 -.0887 55 LEU 55 -.4979 -3.3760 999.9900 999.9900 -3.2047 -2.3595 -.8483 -.5438 -.6707 -1.6941 56 LYS 56 -2.7709 .5334 999.9900 .5761 .1791 -.1812 .4372 -.7220 -.2390 -.1702 57 GLY 57 -1.8567 999.9900 999.9900 999.9900 .2296 -.8136 .5143 -.3766 .0194 -.3723 58 ARG 58 -.8806 -1.6149 999.9900 .5548 -.0022 -.2776 -.1354 .2547 .0922 -.1812 59 LEU 59 -.8682 .5315 999.9900 999.9900 -1.5756 -.6374 -.0538 .4255 .2257 -.3081 60 TYR 60 -1.0108 .2608 999.9900 999.9900 -1.0119 -.5873 .3441 .2101 .2659 -.2415 61 PRO 61 -3.3827 999.9900 999.9900 999.9900 -.1935 -1.7881 -.0861 .2833 .1294 -.8447 62 CYS 62 -.1164 999.9900 .1296 999.9900 .0994 .0375 .1724 .3552 .2790 .1280 63 ILE 63 -.1408 -.0177 999.9900 999.9900 -2.1444 -.7676 .1269 .5909 .3975 -.3170 64 VAL 64 -.3288 999.9900 -1.0788 999.9900 .4426 -.3217 .3536 .2039 .2663 -.0815 65 PRO 65 -3.3827 999.9900 999.9900 999.9900 .1187 -1.6320 -.3192 .3059 .0454 -.8193 66 SER 66 -1.6374 999.9900 -.0289 999.9900 -.6377 -.7680 -.1539 .1810 .0415 -.4553 67 GLU 67 .6116 -.6497 999.9900 -1.0323 .0814 -.2473 .4334 .5753 .5162 .0033 68 LYS 68 -.5504 1.1488 999.9900 1.0822 .7669 .7059 .3877 .6257 .5265 .6490 69 GLY 69 -1.4300 999.9900 999.9900 999.9900 .2782 -.5759 .0886 .5664 .3540 -.1242 70 GLU 70 -.8826 -1.7714 999.9900 -1.0323 .1264 -.8900 -.2711 .0442 -.0872 -.6311 71 VAL 71 .5686 999.9900 -.2457 999.9900 -.8010 -.1594 -.3237 .5811 .2041 -.0441 72 HIS 72 -.7145 -1.1713 999.9900 999.9900 -.0263 -.6374 -.7491 .3614 -.1013 -.4600 73 GLY 73 -1.2645 999.9900 999.9900 999.9900 .5429 -.3608 -2.8695 .5413 -.9746 -.7625 74 LYS 74 -.3223 -1.4228 999.9900 .1140 .2547 -.2525 -1.2396 .1168 -.4484 -.3408 75 VAL 75 .5332 999.9900 .4980 999.9900 .3827 .4713 .1879 .4674 .3509 .4138 76 LEU 76 -.4065 .5280 999.9900 999.9900 .7753 .2989 -.1841 .1562 .0144 .1738 77 MET 77 -.3503 -.7184 999.9900 .9587 -.8385 -.2371 .2461 .5631 .4310 -.0232 78 GLY 78 .1996 999.9900 999.9900 999.9900 .5943 .3969 .3872 .6425 .5290 .4559 79 VAL 79 -.3682 999.9900 -1.0788 999.9900 -.1376 -.5282 .0951 .4861 .3232 -.2007 80 THR 80 -.3368 999.9900 -.8810 999.9900 .2932 -.3082 .0011 .1471 .0862 -.1553 81 SER 81 .9506 999.9900 .3727 999.9900 .5991 .6408 .5404 .5969 .5734 .6119 82 ASP 82 1.0815 -1.2611 999.9900 999.9900 .8336 .2180 .4166 .5552 .4974 .3251 83 GLU 83 .6833 .5971 999.9900 1.7325 .3223 .8338 .3205 .1098 .1976 .6276 84 LEU 84 1.1349 -2.0611 999.9900 999.9900 .1315 -.2649 .0539 .3380 .2196 -.0806 85 GLU 85 .6833 1.1195 999.9900 .3501 .3223 .6188 .3440 .6123 .5005 .5719 86 ASN 86 1.3908 -3.3254 999.9900 999.9900 -.8850 -.9398 .5328 .4110 .4617 -.3752 87 LEU 87 1.1349 .8710 999.9900 999.9900 .7348 .9135 .6594 .5556 .5988 .7911 88 ASP 88 1.1285 -.2599 999.9900 999.9900 .5431 .4706 .3210 .6235 .4974 .4712 89 ALA 89 .3637 999.9900 999.9900 999.9900 .2428 .3032 .4804 .6576 .5837 .4361 90 VAL 90 -.1888 999.9900 .6672 999.9900 -.3121 .0554 .4251 .5610 .5044 .2305 91 GLU 91 -.1289 .5701 999.9900 -1.0323 .0339 -.1393 .4984 .6344 .5778 .0960 92 GLY 92 .0582 999.9900 999.9900 999.9900 -.0291 .0145 .6558 .2083 .4072 .2233 93 ASN 93 .6990 .1037 999.9900 999.9900 .1585 .3204 .4022 .3942 .3975 .3515 94 GLU 94 -1.0629 1.1195 999.9900 -1.0323 1.0761 .0251 .3881 .6229 .5251 .1852 95 TYR 95 -.3077 .2551 999.9900 999.9900 .2066 .0513 .1518 .4911 .3497 .1594 96 GLU 96 -.3484 .8332 999.9900 -1.0323 .0814 -.1165 .4262 .5549 .5013 .0858 97 ARG 97 -.8053 .7238 999.9900 .6901 .1299 .2857 -.8759 .5631 -.0365 .1594 98 VAL 98 -.3637 999.9900 .1416 999.9900 -1.0415 -.4212 -1.2339 .4506 -.2513 -.4094 99 THR 99 .2423 999.9900 -.8810 999.9900 -2.0584 -.8990 -.1381 .1125 .0081 -.5445 100 VAL 100 -1.1433 999.9900 .1416 999.9900 .5258 -.1586 .0576 .6943 .4290 .0552 101 GLY 101 -1.0419 999.9900 999.9900 999.9900 .7883 -.1268 -.4758 .6575 .1538 -.0180 102 ILE 102 -.6347 -2.1272 999.9900 999.9900 .3195 -.8141 -1.2136 .4481 -.2443 -.6416 103 VAL 103 .3894 999.9900 .5873 999.9900 -1.1891 -.0708 -.0137 .3370 .1909 .0222 104 ARG 104 -.3457 .5934 999.9900 .1593 -.0022 .1128 -.0792 .0750 .0107 .0800 105 GLU 105 -1.7894 1.0525 999.9900 .3501 .6424 .0639 -.0166 -.2310 -.1416 .0013 106 ASP 106 -1.7533 -1.7105 999.9900 999.9900 -.7687 -1.4108 .5953 -.3397 .0499 -.7954 107 ASN 107 -.9320 -.2320 999.9900 999.9900 -.1777 -.4472 .6664 .6593 .6623 -.0032 108 SER 108 -2.9368 999.9900 -.0289 999.9900 .3749 -.8636 .3129 .2862 .2973 -.3983 109 GLU 109 -.6163 .6194 999.9900 -1.0323 .6899 -.0848 -.7952 .5643 -.0022 -.0950 110 LYS 110 -.3038 .1550 999.9900 .6906 -1.0384 .0388 -1.6024 .3530 -.4617 -.1508 111 MET 111 -.5247 1.0862 999.9900 .9587 -1.2625 .0644 -3.1035 .2637 -1.1393 -.4304 112 ALA 112 -.7843 999.9900 999.9900 999.9900 .8416 .0287 -.1274 .6082 .3017 .1345 113 VAL 113 -1.4748 999.9900 -.5532 999.9900 -.3121 -.7800 -.2180 .3896 .1365 -.4337 114 LYS 114 -.3811 -1.6955 999.9900 .8261 -.2082 -.1265 -.3566 .3315 .0448 -.0939 115 THR 115 -.0676 999.9900 -.8810 999.9900 .8957 -.0177 -.6818 .5194 .0189 -.0431 116 TYR 116 .0214 .4149 999.9900 999.9900 .4594 .2986 -.6049 .5858 .0896 .1753 117 MET 117 -.3815 -.2135 999.9900 .9587 .3104 .1685 .0700 .4083 .2673 .1921 118 TRP 118 -.1038 -.0403 999.9900 999.9900 -1.6678 -.6039 .3867 .4051 .3975 -.2040 119 ILE 119 .6852 -3.0500 999.9900 999.9900 -1.4322 -1.2657 .1971 .3513 .2870 -.6497 120 ASN 120 1.0488 .3924 999.9900 999.9900 -.4633 .3259 .4910 .6530 .5855 .4244 121 LYS 121 -3.0472 .9683 999.9900 .1140 -2.0338 -.7769 -.2535 -.0461 -.1325 -.5977 122 ALA 122 -1.5816 999.9900 999.9900 999.9900 .8416 -.3700 .5077 .1976 .3268 -.0087 123 ASP 123 -.3915 -1.2611 999.9900 999.9900 .0868 -.5219 .4164 .5438 .4907 -.1211 124 PRO 124 -3.2630 999.9900 999.9900 999.9900 -.4005 -1.8318 .2272 .6261 .4599 -.7025 125 ASP 125 .1889 -.9533 999.9900 999.9900 -.1266 -.2970 .0239 .4853 .2930 -.0763 126 MET 126 -.0824 -2.5481 999.9900 .9587 .9122 -.1899 -.6258 .2912 -.0909 -.1824 127 PHE 127 -1.9971 .8396 999.9900 999.9900 -1.2178 -.7918 .0366 .5104 .3130 -.3657 128 GLY 128 .1996 999.9900 999.9900 999.9900 .7185 .4591 -.0541 .4026 .1996 .3167 129 GLU 129 -.4382 1.2230 999.9900 .3501 .5112 .4115 -1.8930 .0988 -.7311 -.0247 130 TRP 130 -.3568 -1.4740 999.9900 999.9900 1.0323 -.2662 -.4530 .2120 -.0651 -.2079 131 ASN 131 -1.1452 .3778 999.9900 999.9900 -.0278 -.2651 .5319 .0164 .2312 -.0494 132 PHE 132 1.0502 -.1288 999.9900 999.9900 -.4285 .1643 -.2752 -.4212 -.3604 -.0407 133 GLU 133 .8604 -.3402 999.9900 -1.0323 .3568 -.0389 .4876 .6356 .5740 .1613 134 GLU 134 .8733 -.4584 999.9900 1.1588 .6424 .5540 .5888 .6246 .6097 .5716 135 TRP 135 .8412 .2071 999.9900 999.9900 .7198 .5894 .6485 .5653 .6000 .5964 136 LYS 136 .7090 -.2970 999.9900 .5131 -.3378 .2201 .6023 .5569 .5758 .3228 137 ARG 137 1.0056 .1455 999.9900 .6901 .7064 .6475 .4858 .4598 .4706 .5976 138 LEU 138 .6509 -1.6462 999.9900 999.9900 .3942 -.2004 .2334 .6032 .4491 .0471 139 HIS 139 1.0849 -.1263 999.9900 999.9900 -1.0138 -.0184 .5759 .5599 .5666 .2161 140 LYS 140 1.0838 .8340 999.9900 .9771 .4783 .8701 .6474 .2903 .4391 .7554 141 LYS 141 .2805 .0381 999.9900 1.0171 .7460 .6198 .4236 -.0353 .1559 .4982 142 LYS 142 1.2214 .8340 999.9900 .3240 .5595 .6526 .5472 .6350 .5984 .6350 143 PHE 143 .0766 .3397 999.9900 999.9900 .2172 .2112 .6566 .5398 .5885 .3660 144 ILE 144 .0556 -.0177 999.9900 999.9900 -.7199 -.2274 .0433 .2132 .1424 -.0851 145 GLU 145 .6116 .4207 999.9900 -1.0323 -.1867 -.0467 .1306 .5375 .3679 .0802 146 THR 146 .0466 999.9900 .9776 999.9900 .5490 .5244 .2489 .4388 .3597 .4522 147 PHE 147 .6090 .2658 999.9900 999.9900 .2172 .3640 .3355 -.0661 .1012 .2723 148 LYS 148 1.0429 1.1634 999.9900 .4411 .7669 .7711 .3572 .6488 .5273 .6945 149 LYS 149 1.2214 .6560 999.9900 .9312 .6576 .8795 .4914 .4350 .4585 .7606 150 ILE 150 .6852 .6227 999.9900 999.9900 .7362 .6814 .2509 .3633 .3165 .5317 151 MET 151 .9193 .8879 999.9900 .9587 .0476 .7034 .6109 .6155 .6136 .6733 152 GLU 152 .8733 .8793 999.9900 -1.0323 .7566 .3692 .4961 .4135 .4479 .3977 153 CYS 153 1.4696 999.9900 .1296 999.9900 .5249 .7080 .5403 .6639 .6124 .6657 154 LYS 154 -.2512 .2165 999.9900 1.0897 .3573 .5004 .6885 .6390 .6596 .5471 155 LYS 155 -3.5196 .8340 999.9900 -.0397 -.5755 -.6681 .2825 .4453 .3774 -.3733 156 LYS 156 -.4160 .0381 999.9900 -.4035 -2.6618 -.7694 .5776 .5266 .5479 -.3918 157 PRO 157 .5449 999.9900 999.9900 999.9900 .5793 .5621 .3095 .4146 .3708 .4621 158 GLN 158 -.5047 -1.9601 999.9900 1.3059 -.2736 -.3581 .1865 .0166 .0874 -.2049 159 GLY 159 -3.4864 999.9900 999.9900 999.9900 -.5578 -2.0221 -.0149 .5394 .2930 -.8799 160 GLN 160 -1.4685 -.2368 999.9900 1.3059 .5636 .0411 -.1536 .4975 .2262 .0847 161 GLY 161 -.9889 999.9900 999.9900 999.9900 .0351 -.4769 -.7048 .6403 .0425 -.2546 162 ASN 162 -.1210 -.5828 999.9900 999.9900 .5940 -.0366 .3303 .6647 .5254 .1770 163 ASP 163 -.6028 -.2224 999.9900 999.9900 .5431 -.0940 .0040 .4052 .2380 .0254 164 ASP 164 -1.1212 -.5059 999.9900 999.9900 -.1266 -.5846 .1674 .6041 .4221 -.1964 165 ILE 165 -4.2337 -1.0451 999.9900 999.9900 .4509 -1.6093 -.0710 .2418 .1115 -.9314 166 SER 166 -1.3191 999.9900 .3727 999.9900 .6705 -.0919 .1261 .4954 .3415 .0691 167 HIS 167 -.1922 -2.4183 999.9900 999.9900 -1.6368 -1.4158 -.9101 .0571 -.3459 -1.0201 168 VAL 168 -.9305 999.9900 -.5532 999.9900 -1.0415 -.8417 -2.7182 .1757 -1.0301 -1.0135 169 LEU 169 -1.9234 .5315 999.9900 999.9900 .4774 -.3048 -.1218 .5326 .2599 -.1007 170 ARG 170 -2.9267 -2.8571 999.9900 .1593 .1299 -1.0671 -1.1973 .1911 -.3874 -.9059 171 GLU 171 -2.2616 -.6497 999.9900 -1.0323 .2491 -.9236 .1610 .4298 .3178 -.5173 172 ASP 172 -3.3417 .2812 999.9900 999.9900 .1337 -.9756 -.3322 -.0621 -.1747 -.6642 173 GLN 173 999.9900 .6816 999.9900 1.3059 999.9900 .9937 .1584 .4664 .3344 .6531 Means: -.5727 -.2920 -.1897 .4745 -.1142 -.2155 -.0648 .3562 .1801 -.0784 2.00 refined_11