1 GLY 1 999.9900 999.9900 999.9900 999.9900 .6270 .6270 .0686 .5697 .3192 .4218 2 HIS 2 -.4447 -.0777 999.9900 999.9900 .5967 .0247 .2656 .6248 .4752 .1929 3 HIS 3 -.5879 -.0777 999.9900 999.9900 -.1902 -.2853 -.2568 .6238 .2569 -.0978 4 HIS 4 -2.5191 -.5551 999.9900 999.9900 .5185 -.8519 -.3435 .6044 .2094 -.4590 5 HIS 5 -.8643 -.1263 999.9900 999.9900 .7352 -.0851 .0357 .5498 .3356 .0660 6 HIS 6 -1.4902 -.1263 999.9900 999.9900 .5967 -.3399 -.3663 .5332 .1584 -.1706 7 HIS 7 -.1228 -.2881 999.9900 999.9900 .3381 -.0242 -.2539 .4469 .1549 .0240 8 LEU 8 -.7094 .8730 999.9900 999.9900 .4774 .2137 .1078 .5902 .3892 .2678 9 GLU 9 -1.0962 -.4402 999.9900 -1.0323 .3899 -.5447 -.4612 -.1470 -.2779 -.4645 10 CYS 10 -.4095 999.9900 .1296 999.9900 .4013 .0405 -.1956 .2733 .0779 .0398 11 SER 11 -2.9368 999.9900 -.7153 999.9900 -1.6178 -1.7566 .1051 .6340 .4136 -.9062 12 SER 12 -.4057 999.9900 .3727 999.9900 .0290 -.0013 .6225 .1156 .3268 .1468 13 ASP 13 -3.3417 -.4551 999.9900 999.9900 .9215 -.9584 .3210 -.2770 -.0278 -.5663 14 SER 14 -1.5156 999.9900 -.7153 999.9900 .5991 -.5440 .3202 .4640 .4041 -.1695 15 LEU 15 -2.5767 -1.5262 999.9900 999.9900 .0933 -1.3365 -1.8211 .6394 -.3858 -1.0383 16 GLN 16 -.3431 .9979 999.9900 1.3059 .0346 .4988 -.6718 .1579 -.1878 .2469 17 LEU 17 -.4371 -2.1315 999.9900 999.9900 -.9806 -1.1831 -2.0914 .3058 -.6931 -1.0670 18 HIS 18 -.6701 .6809 999.9900 999.9900 .5185 .1764 -.5274 .5739 .1150 .1152 19 ASN 19 -1.1452 -.2320 999.9900 999.9900 -.5831 -.6534 .0725 .2903 .1996 -.3195 20 VAL 20 .0764 999.9900 .5873 999.9900 .5258 .3965 .1851 .5586 .4030 .3867 21 PHE 21 -.2560 .8308 999.9900 999.9900 .7193 .4314 .0611 .5415 .3414 .3794 22 VAL 22 .1037 999.9900 -1.0788 999.9900 -.8010 -.5920 .0603 .4677 .2979 -.2496 23 TYR 23 -.7788 -.6802 999.9900 999.9900 .4594 -.3332 .5514 .5066 .5253 .0117 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 .5943 -1.4461 .4304 .5596 .5022 -.4755 25 SER 25 1.0911 999.9900 -.0289 999.9900 .7982 .6201 .4517 .3847 .4126 .5394 26 PHE 26 -2.1010 .8190 999.9900 999.9900 -.1944 -.4921 .3670 .5361 .4657 -.1146 27 GLN 27 -.5451 -.2368 999.9900 1.3059 .7486 .3181 .2338 .6313 .4657 .3563 28 ASP 28 -.3819 -.5059 999.9900 999.9900 .0868 -.2670 .5775 .5085 .5373 .0570 29 PRO 29 .4523 999.9900 999.9900 999.9900 -.5244 -.0361 .5037 .6197 .5714 .2628 30 ASP 30 .9343 -.4801 999.9900 999.9900 -1.0225 -.1894 .6269 .3861 .4864 .0889 31 VAL 31 .3707 999.9900 -1.0788 999.9900 .8778 .0566 .5437 .1184 .2956 .1664 32 ILE 32 1.0115 -.0177 999.9900 999.9900 -.2211 .2576 .5439 .5365 .5396 .3706 33 ASN 33 1.1678 .3924 999.9900 999.9900 .3127 .6243 -.0521 .4548 .2436 .4551 34 VAL 34 -.4049 999.9900 .3968 999.9900 -.6089 -.2057 .6051 .6702 .6431 .1316 35 MET 35 .8434 -2.5481 999.9900 .9587 .9122 .0415 .4465 .4935 .4739 .1843 36 LEU 36 -3.7702 .5280 999.9900 999.9900 -1.8015 -1.6812 .5149 .2372 .3529 -.8583 37 ASP 37 -3.3417 -.5059 999.9900 999.9900 -1.8780 -1.9085 .4444 -.2922 .0147 -1.1147 38 ARG 38 -.2757 -.4122 999.9900 .9503 .7064 .3838 -.4422 .5600 .1424 .2910 39 THR 39 .1937 999.9900 -.2947 999.9900 -2.7258 -.9423 .2206 .5609 .4191 -.4091 40 PRO 40 .5449 999.9900 999.9900 999.9900 .4949 .5199 -.0240 .4882 .2748 .3760 41 GLU 41 -.5648 1.0351 999.9900 1.1588 -.5746 .2636 -3.4765 .0095 -1.4430 -.4021 42 ILE 42 .0813 .2838 999.9900 999.9900 -1.2029 -.2792 -.7307 .6641 .0829 -.1809 43 VAL 43 .0764 999.9900 -1.0788 999.9900 .5776 -.1416 -.4016 .4317 .0845 -.0789 44 SER 44 -.2806 999.9900 .3727 999.9900 -.3096 -.0725 -.3786 .0929 -.1035 -.1006 45 ALA 45 -.5338 999.9900 999.9900 999.9900 .8152 .1407 -.8446 .3658 -.1386 -.0493 46 THR 46 .4909 999.9900 .0483 999.9900 .6112 .3834 -.7546 .4611 -.0455 .1714 47 LEU 47 -.7094 .3419 999.9900 999.9900 .9730 .2018 .4716 .3095 .3771 .2773 48 PRO 48 -.2605 999.9900 999.9900 999.9900 .7618 .2507 .4044 .5777 .5055 .3709 49 GLY 49 .6263 999.9900 999.9900 999.9900 .6890 .6577 .3727 .7035 .5565 .5979 50 PHE 50 .2569 .5510 999.9900 999.9900 .0736 .2938 -1.4318 .3769 -.3767 -.0347 51 GLN 51 -.3854 .7444 999.9900 1.3059 -.7286 .2341 -.5010 .4904 .0773 .1543 52 ARG 52 -.3136 -2.8571 999.9900 .6901 -.0761 -.3733 -.9389 .0701 -.3503 -.3908 53 PHE 53 .1161 -1.5726 999.9900 999.9900 -.3041 -.5869 -1.2553 .5138 -.2233 -.5004 54 ARG 54 -.5052 -1.8960 999.9900 .7862 -.8847 -.3427 -.9842 .0102 -.4042 -.3839 55 LEU 55 -.8188 .3099 999.9900 999.9900 -.1229 -.2106 .1842 .1343 .1551 -.0627 56 LYS 56 -1.6300 .1550 999.9900 .9771 .1791 .1317 .3319 .6870 .5390 .2396 57 GLY 57 -1.4779 999.9900 999.9900 999.9900 .2782 -.5998 .2571 .6924 .4990 -.0625 58 ARG 58 -.3457 -1.6149 999.9900 .1593 .1299 -.3024 -.0507 .3777 .1992 -.1693 59 LEU 59 -1.3650 .5315 999.9900 999.9900 -3.2047 -1.3461 .2874 .3206 .3068 -.6860 60 TYR 60 -.6610 .2608 999.9900 999.9900 -1.0119 -.4707 .6070 .3262 .4432 -.0958 61 PRO 61 -2.8996 999.9900 999.9900 999.9900 -2.3298 -2.6147 .2304 .5659 .4261 -1.1083 62 CYS 62 -2.1588 999.9900 .1296 999.9900 .5249 -.5014 .2575 .4197 .3521 -.1654 63 ILE 63 .0187 -.0177 999.9900 999.9900 1.0081 .3364 .2462 .3615 .3135 .3234 64 VAL 64 -.0145 999.9900 -1.0788 999.9900 .6025 -.1636 .5475 .5398 .5430 .1193 65 PRO 65 -.9386 999.9900 999.9900 999.9900 .4021 -.2683 .4521 .5151 .4888 .1077 66 SER 66 -.3484 999.9900 .3727 999.9900 .5215 .1819 .4688 .5335 .5065 .3096 67 GLU 67 .8733 1.0525 999.9900 1.1588 -.4821 .6506 .2919 .4700 .3958 .5607 68 LYS 68 -1.0965 -2.1617 999.9900 .4411 -.1497 -.5051 .1961 .5461 .4003 -.2548 69 GLY 69 -1.0699 999.9900 999.9900 999.9900 -1.2432 -1.1566 .1596 .3678 .2753 -.4464 70 GLU 70 -.8707 -.9977 999.9900 -1.0323 -.1867 -.7719 -.1893 -.1089 -.1424 -.5643 71 VAL 71 .5332 999.9900 .1416 999.9900 -.3121 .1209 -.1729 .6427 .3029 .1665 72 HIS 72 -.5132 -1.1713 999.9900 999.9900 .4328 -.4172 -.2501 .4216 .1418 -.2160 73 GLY 73 -1.2645 999.9900 999.9900 999.9900 -.1350 -.6998 -1.4714 .6347 -.3013 -.5591 74 LYS 74 -.2799 .2165 999.9900 .5131 -.3378 .1250 .0464 .6730 .4119 .1921 75 VAL 75 .5332 999.9900 .4980 999.9900 .2505 .4272 .1696 .5931 .4166 .4089 76 LEU 76 -.7094 .5280 999.9900 999.9900 .7348 .1845 -.3127 .3981 .1019 .1278 77 MET 77 -.2651 -.7184 999.9900 1.7963 -1.9874 -.2937 -.3684 .4200 .0915 -.1872 78 GLY 78 .1996 999.9900 999.9900 999.9900 .9364 .5680 -.0011 .5000 .2773 .4087 79 VAL 79 -.1473 999.9900 -1.0788 999.9900 .6503 -.1919 -.4907 .4505 .0583 -.1232 80 THR 80 -.3368 999.9900 -.8810 999.9900 .8957 -.1074 -.8414 .1324 -.2733 -.2062 81 SER 81 .8349 999.9900 -.7153 999.9900 .5991 .2395 .2905 .2424 .2624 .2503 82 ASP 82 1.0815 -.9533 999.9900 999.9900 -.6624 -.1781 .3718 .4795 .4346 .0634 83 GLU 83 .6833 .0559 999.9900 -1.0323 -.3984 -.1729 .3009 .4456 .3853 .0092 84 LEU 84 .8182 .4002 999.9900 999.9900 .7949 .6711 .4691 .5254 .5020 .6016 85 GLU 85 .6833 -.3402 999.9900 -1.0323 .2865 -.1007 .5403 .4987 .5160 .1060 86 ASN 86 1.1272 -1.2512 999.9900 999.9900 .3127 .0629 .3790 .2738 .3177 .1683 87 LEU 87 .9913 .8710 999.9900 999.9900 .8331 .8985 .5099 .4195 .4572 .7250 88 ASP 88 1.1285 -.5059 999.9900 999.9900 .2628 .2951 .2761 .5090 .4120 .3341 89 ALA 89 .6496 999.9900 999.9900 999.9900 .5367 .5932 .6230 .6594 .6443 .6172 90 VAL 90 .5646 999.9900 .4980 999.9900 .8960 .6529 .1369 .5712 .3902 .5333 91 GLU 91 -.1289 .5701 999.9900 -1.0323 -2.5035 -.7736 .0982 .6186 .4018 -.3963 92 GLY 92 .1734 999.9900 999.9900 999.9900 .6270 .4002 -.4435 -1.3355 -.9391 -.2447 93 ASN 93 .9310 -.4258 999.9900 999.9900 .6279 .3777 .2545 -.2890 -.0625 .2197 94 GLU 94 -1.4314 1.1195 999.9900 -1.0323 .3223 -.2555 .5938 .3570 .4557 -.0118 95 TYR 95 .1961 .5297 999.9900 999.9900 .6984 .4747 .5753 .5700 .5722 .5139 96 GLU 96 -.5239 .8034 999.9900 -1.0323 .5390 -.0534 .4275 .6415 .5524 .1425 97 ARG 97 -.8053 .5439 999.9900 .1593 -.0022 .0110 .2815 .5429 .4340 .1256 98 VAL 98 -.3637 999.9900 .1416 999.9900 -.6089 -.2770 .0715 .5817 .3691 -.0356 99 THR 99 .0164 999.9900 .0483 999.9900 -.2561 -.0638 .4709 .2931 .3672 .1145 100 VAL 100 -1.1433 999.9900 -.2457 999.9900 .3827 -.3354 .4286 .6432 .5538 .0131 101 GLY 101 -.9159 999.9900 999.9900 999.9900 .2782 -.3188 .5601 .5966 .5804 .1298 102 ILE 102 -.4521 -2.1272 999.9900 999.9900 .4509 -.7095 -.4455 .5444 .1319 -.4059 103 VAL 103 .5686 999.9900 -.0276 999.9900 .5258 .3556 .4059 .6261 .5344 .4198 104 ARG 104 -.9010 1.0644 999.9900 .6901 .9385 .4964 .3014 .6052 .4786 .4841 105 GLU 105 .3258 1.0525 999.9900 -1.0323 .5390 .2212 .5785 .6023 .5924 .3443 106 ASP 106 .2994 -.5192 999.9900 999.9900 -1.8780 -.6993 .5869 .3079 .4241 -.2406 107 ASN 107 -3.4329 .3924 999.9900 999.9900 .3127 -.9093 -.3070 -.4177 -.3716 -.6905 108 SER 108 -3.7598 999.9900 -.0289 999.9900 -.7427 -1.5105 -.0555 -.2451 -.1661 -.9664 109 GLU 109 -.5936 .4305 999.9900 .3501 1.0761 .3158 -.0331 .6196 .3477 .3083 110 LYS 110 -.3286 .1550 999.9900 .3546 -1.0384 -.1005 -.3277 .5929 .2093 -.0339 111 MET 111 -.5247 1.0862 999.9900 .9587 -.3043 .3040 -1.7548 .2023 -.6132 -.0561 112 ALA 112 -.7843 999.9900 999.9900 999.9900 .5367 -.1238 .2732 .6221 .4767 .1619 113 VAL 113 -1.4748 999.9900 .1416 999.9900 -.6089 -.6474 -.5036 .4020 .0247 -.4088 114 LYS 114 -.2345 .5574 999.9900 .8261 .5850 .5120 -.2113 .4021 .1465 .3930 115 THR 115 .2973 999.9900 -.8810 999.9900 .6112 .0091 -.1554 .6222 .2982 .0988 116 TYR 116 -.0287 -.0856 999.9900 999.9900 .2066 .0308 -.6798 .4807 -.0029 -.0214 117 MET 117 -.3815 .2906 999.9900 1.7963 .9122 .6544 .1205 .4944 .3386 .5387 118 TRP 118 -.1038 -.0403 999.9900 999.9900 -1.6678 -.6039 .6045 .1533 .3413 -.2108 119 ILE 119 .6852 -3.0500 999.9900 999.9900 .4912 -.6245 .0503 .2609 .1731 -.3125 120 ASN 120 -1.1452 -1.0148 999.9900 999.9900 -2.3288 -1.4963 -.0473 -.2838 -.1852 -.9640 121 LYS 121 -2.2985 -.4196 999.9900 .5131 -1.4057 -.6195 .3051 .0317 .1456 -.3944 122 ALA 122 -1.6986 999.9900 999.9900 999.9900 .6390 -.5298 .6271 .5881 .6043 .0389 123 ASP 123 -.3915 -1.4542 999.9900 999.9900 .6026 -.4144 .5377 .4698 .4981 -.0471 124 PRO 124 -3.5209 999.9900 999.9900 999.9900 .2426 -1.6391 .1694 .5283 .3787 -.6452 125 ASP 125 -1.6875 -2.4630 999.9900 999.9900 .1786 -1.3240 .6865 .6538 .6675 -.5263 126 MET 126 -2.6662 -.2135 999.9900 .9587 .6950 -.3065 .3704 .2831 .3195 -.0954 127 PHE 127 -3.6149 .8190 999.9900 999.9900 -.5721 -1.1226 -.1492 .3388 .1354 -.6357 128 GLY 128 -.9638 999.9900 999.9900 999.9900 -1.2432 -1.1035 -1.3246 .2041 -.4753 -.8319 129 GLU 129 -.4795 -.3402 999.9900 -1.0323 .6424 -.3024 -.9971 .1982 -.2999 -.3348 130 TRP 130 -.1951 -3.3859 999.9900 999.9900 -1.6678 -1.7496 -.3550 -.4207 -.3933 -1.2049 131 ASN 131 -.9637 .7281 999.9900 999.9900 -.3577 -.1978 .1268 .3243 .2420 -.0284 132 PHE 132 .6090 -.1118 999.9900 999.9900 -.0075 .1632 -.8034 -.1158 -.4023 -.0859 133 GLU 133 .6833 -2.8418 999.9900 .3501 -1.8950 -.9259 .0594 -.1831 -.0821 -.6379 134 GLU 134 1.0761 .7809 999.9900 -1.0323 .7566 .3953 .5293 .5262 .5275 .4394 135 TRP 135 1.2612 .2071 999.9900 999.9900 -.1614 .4356 .0597 .3973 .2567 .3528 136 LYS 136 .9480 .7597 999.9900 .8769 -.4892 .5945 .3996 .5618 .4942 .5620 137 ARG 137 .9011 -.4990 999.9900 .1593 .2983 .2038 .2066 .4941 .3743 .2457 138 LEU 138 .2140 .8730 999.9900 999.9900 .9565 .6812 -.0606 .5062 .2700 .4978 139 HIS 139 .1079 -.1263 999.9900 999.9900 .7352 .2390 .4277 .4872 .4624 .3264 140 LYS 140 .9480 -.2178 999.9900 1.1681 -1.4057 .3321 .6629 .2258 .4079 .3642 141 LYS 141 .7090 -.1035 999.9900 .5131 .2547 .3773 .6350 .1654 .3611 .3838 142 LYS 142 .9451 .8596 999.9900 -.0397 -1.0384 .1374 .1216 .3214 .2381 .1614 143 PHE 143 .0766 -.1288 999.9900 999.9900 .5949 .1809 .1688 .5373 .3837 .2497 144 ILE 144 .4667 -.0177 999.9900 999.9900 .3195 .2562 .3293 .3935 .3667 .2983 145 GLU 145 .6116 1.1195 999.9900 1.1588 -.3984 .6229 .2120 .5873 .4309 .5485 146 THR 146 -.3004 999.9900 .0483 999.9900 -2.7258 -.9926 .3639 .5394 .4663 -.4149 147 PHE 147 .6090 -2.1527 999.9900 999.9900 -.0075 -.5170 .4577 .5939 .5371 -.0999 148 LYS 148 1.0429 .8340 999.9900 .8261 .7460 .8550 .6366 .6139 .6234 .7894 149 LYS 149 1.2214 1.1488 999.9900 .1140 .5062 .6209 .6412 .5216 .5714 .6096 150 ILE 150 .6852 .6227 999.9900 999.9900 .6382 .6487 .5340 .4968 .5123 .5954 151 MET 151 1.1168 .8879 999.9900 .9587 .9122 .9689 .6106 .4587 .5220 .8241 152 GLU 152 .6833 1.1195 999.9900 1.1588 -.3984 .6408 .6685 .6554 .6609 .6478 153 CYS 153 1.3086 999.9900 .1296 999.9900 .0994 .5126 .6035 .5950 .5986 .5472 154 LYS 154 .3654 1.1488 999.9900 .4996 .0525 .5132 .4386 .4282 .4325 .4904 155 LYS 155 -3.5196 -2.9005 999.9900 1.2950 .2547 -.7151 -.1622 -.7092 -.4813 -.6353 156 LYS 156 -2.0221 1.1488 999.9900 .7677 .2547 .1833 .5031 .3442 .4104 .2520 157 PRO 157 .4197 999.9900 999.9900 999.9900 .8563 .6380 .3303 .6350 .5080 .5603 158 GLN 158 -.6834 1.1250 999.9900 1.3059 .2680 .5039 .1536 .6611 .4496 .4717 159 GLY 159 -.2647 999.9900 999.9900 999.9900 .6270 .1811 -.5558 .6441 .1108 .1127 160 GLN 160 -.3854 .6816 999.9900 1.3059 .1963 .4496 .4585 .4527 .4551 .4516 161 GLY 161 -2.6716 999.9900 999.9900 999.9900 .6270 -1.0223 .1119 .6326 .4012 -.3250 162 ASN 162 -.2649 -2.0766 999.9900 999.9900 .3127 -.6763 -.2063 .5996 .2638 -.3271 163 ASP 163 -1.1787 -3.7306 999.9900 999.9900 .6310 -1.4261 -.1146 .5575 .2775 -.7671 164 ASP 164 -.6293 -.2599 999.9900 999.9900 .5733 -.1053 .2911 .5173 .4231 .0985 165 ILE 165 .1597 -.4893 999.9900 999.9900 -.3033 -.2109 .3342 .5849 .4805 .0573 166 SER 166 -1.9635 999.9900 -.7153 999.9900 .0747 -.8680 .3119 .4862 .4136 -.3612 167 HIS 167 -.8643 -1.5062 999.9900 999.9900 .5185 -.6174 -.1023 .4013 .1915 -.3106 168 VAL 168 -.4192 999.9900 -.0276 999.9900 .5258 .0264 .0027 .5809 .3400 .1325 169 LEU 169 -2.5767 -1.4036 999.9900 999.9900 .3942 -1.1954 -.0373 .4390 .2405 -.6369 170 ARG 170 -.3294 -.0184 999.9900 .6901 .2455 .2556 .2509 .4974 .3947 .2894 171 GLU 171 -.6163 1.1195 999.9900 -1.0323 .7566 .0569 -.1368 .5204 .2466 .1019 172 ASP 172 -1.3478 -1.0518 999.9900 999.9900 -.3226 -.9074 .1510 .5329 .3738 -.4077 173 GLN 173 999.9900 .6816 999.9900 1.3059 999.9900 .9937 .4871 .4895 .4884 .7410 Means: -.4554 -.2131 -.2004 .4947 .0128 -.1235 .0451 .4050 .2544 .0082 2.00 refined_5