1 GLY 1 999.9900 999.9900 999.9900 999.9900 .6890 .6890 .4460 .6203 .5332 .5851 2 HIS 2 -3.0884 .2436 999.9900 999.9900 -1.6368 -1.4938 .3660 .1865 .2613 -.7858 3 HIS 3 -3.0884 -.9211 999.9900 999.9900 -1.6368 -1.8821 -.1680 .1454 .0148 -1.1338 4 HIS 4 -.2950 -.2881 999.9900 999.9900 -.1902 -.2578 -.8898 .2515 -.2241 -.2823 5 HIS 5 -3.0884 .3416 999.9900 999.9900 .6686 -.6927 -.8357 .3376 -.1513 -.5153 6 HIS 6 -.5132 .3416 999.9900 999.9900 .5967 .1417 -1.0265 .5362 -.1149 -.0130 7 HIS 7 -.2420 -.1263 999.9900 999.9900 -.3908 -.2530 -.4618 .5576 .1328 -.1327 8 LEU 8 -.7230 -3.3760 999.9900 999.9900 .7753 -1.1079 -1.0806 .1514 -.3619 -.8506 9 GLU 9 -.9870 -2.8418 999.9900 -1.0323 .2491 -1.1530 -.3966 .3478 .0377 -.7768 10 CYS 10 -.2502 999.9900 .1296 999.9900 -.6280 -.2495 -.0936 .6516 .3411 -.0381 11 SER 11 -1.8983 999.9900 -.7153 999.9900 .5740 -.6799 .0495 .6037 .3728 -.2773 12 SER 12 .2458 999.9900 -.0289 999.9900 .3425 .1865 .2616 .5224 .4137 .2687 13 ASP 13 -3.3417 -.2224 999.9900 999.9900 .5121 -1.0173 -.6461 -.2404 -.4095 -.7877 14 SER 14 -3.7598 999.9900 .3727 999.9900 .1597 -1.0758 .2188 .2676 .2473 -.5482 15 LEU 15 -1.4828 -2.7185 999.9900 999.9900 -.9806 -1.7273 -.1544 .0747 -.0207 -1.0523 16 GLN 16 -3.1236 -.2368 999.9900 1.3059 -.5521 -.6517 .5459 .4716 .5026 -.2649 17 LEU 17 -.4371 .8730 999.9900 999.9900 -1.8015 -.4552 -.1644 .5937 .2778 -.1872 18 HIS 18 -.6701 .0128 999.9900 999.9900 .3381 -.1064 .3975 .6147 .5242 .1386 19 ASN 19 -.6931 .2165 999.9900 999.9900 .1006 -.1253 -.0021 .1663 .0961 -.0424 20 VAL 20 .3758 999.9900 .1416 999.9900 -.8010 -.0945 .2137 .6583 .4731 .1177 21 PHE 21 -.2560 .8308 999.9900 999.9900 -.3041 .0902 -.3868 .4386 .0947 .0645 22 VAL 22 -.1817 999.9900 -1.0788 999.9900 -.4490 -.5698 .4089 .5025 .4635 -.1596 23 TYR 23 -.0930 -.0292 999.9900 999.9900 .2066 .0281 .4308 -.3364 -.0167 .0358 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 -2.3699 -2.9281 .2439 .0770 .1512 -1.3838 25 SER 25 .9506 999.9900 -.7153 999.9900 -.7427 -.1692 .1587 .3460 .2679 -.0006 26 PHE 26 -1.0802 .2875 999.9900 999.9900 -.0075 -.2667 .3665 .3192 .3389 -.0229 27 GLN 27 -.2658 1.2376 999.9900 1.3059 -.2736 .5010 .0195 .4201 .2532 .4073 28 ASP 28 -.3726 -.5059 999.9900 999.9900 .7118 -.0556 .6084 .6564 .6364 .2196 29 PRO 29 .0709 999.9900 999.9900 999.9900 .7281 .3995 .4519 .5718 .5218 .4557 30 ASP 30 1.1285 -1.5469 999.9900 999.9900 -1.8780 -.7655 .4348 .4307 .4324 -.2862 31 VAL 31 1.0462 999.9900 .7395 999.9900 .4989 .7615 .5732 .6565 .6218 .7028 32 ILE 32 1.0115 -.0177 999.9900 999.9900 -.2211 .2576 .4873 .5292 .5117 .3578 33 ASN 33 .7786 -.2921 999.9900 999.9900 .5222 .3362 .4226 .4977 .4664 .3858 34 VAL 34 -.4049 999.9900 .7395 999.9900 -.2503 .0281 .5081 .6532 .5927 .2491 35 MET 35 1.1168 .5321 999.9900 .9587 .3104 .7295 .5687 .5898 .5810 .6794 36 LEU 36 -3.0384 -1.9980 999.9900 999.9900 -.1723 -1.7362 -.0993 -1.3533 -.8308 -1.3323 37 ASP 37 -3.3417 -.5059 999.9900 999.9900 .0868 -1.2536 -.2596 .5076 .1879 -.7026 38 ARG 38 -2.5097 1.0644 999.9900 .1593 -2.3710 -.6996 .1151 .2999 .2229 -.4404 39 THR 39 -.4672 999.9900 1.1473 999.9900 -1.6680 -.3293 .3519 .6896 .5489 .0107 40 PRO 40 .1514 999.9900 999.9900 999.9900 .6188 .3851 .4798 .5377 .5136 .4469 41 GLU 41 -.7635 .7809 999.9900 -1.0323 -.6780 -.4232 -.0266 .6239 .3529 -.1826 42 ILE 42 .2593 .2838 999.9900 999.9900 -.3033 .0799 -.4147 .6608 .2127 .0972 43 VAL 43 .0764 999.9900 -1.0788 999.9900 -.2503 -.4175 -.1850 .6254 .2877 -.1624 44 SER 44 -.5457 999.9900 -.0289 999.9900 -.4586 -.3444 .1412 .3371 .2554 -.1110 45 ALA 45 -.5509 999.9900 999.9900 999.9900 .3365 -.1072 -1.2331 .5635 -.1851 -.2210 46 THR 46 .4874 999.9900 .2916 999.9900 .2056 .3282 -1.1698 .4908 -.2011 .0611 47 LEU 47 -.7094 .5315 999.9900 999.9900 .6708 .1643 .3885 .4055 .3984 .2574 48 PRO 48 -.1223 999.9900 999.9900 999.9900 .8563 .3670 .3075 .5202 .4316 .3904 49 GLY 49 .7683 999.9900 999.9900 999.9900 .8277 .7980 .1469 .7004 .4544 .6108 50 PHE 50 .2240 .5510 999.9900 999.9900 .0736 .2829 -.6551 .2865 -.1059 .0960 51 GLN 51 -.4306 -.2368 999.9900 1.3059 -.2736 .0912 -1.4935 -.3990 -.8550 -.2546 52 ARG 52 -.4063 -2.8571 999.9900 .1593 .5247 -.4840 -1.2492 .0586 -.4863 -.5158 53 PHE 53 -.5116 -1.6164 999.9900 999.9900 -.3041 -.8107 -.4188 .6318 .1941 -.4438 54 ARG 54 -.1624 -1.6149 999.9900 .5548 .9385 .0542 .2158 .1121 .1553 .0855 55 LEU 55 -2.8468 -2.3037 999.9900 999.9900 .4774 -1.5577 -.2020 .3504 .1202 -.9049 56 LYS 56 -.9887 1.1488 999.9900 1.1353 .6340 .6129 .0984 .5810 .3799 .5349 57 GLY 57 -2.9723 999.9900 999.9900 999.9900 -.2551 -1.6137 .3335 .3691 .3533 -.6312 58 ARG 58 .2784 -1.6149 999.9900 .1593 .6017 -.0832 -.2068 .3062 .0925 -.0452 59 LEU 59 -.8032 .1629 999.9900 999.9900 -2.0927 -.9110 -.9544 .2819 -.2332 -.6811 60 TYR 60 -1.3329 -1.8096 999.9900 999.9900 -1.3683 -1.5036 .3236 -.5790 -.2029 -.9533 61 PRO 61 -2.8996 999.9900 999.9900 999.9900 -1.3105 -2.1051 .0785 .4682 .3058 -.9159 62 CYS 62 -1.3337 999.9900 .1296 999.9900 1.1923 -.0039 .3675 .4720 .4285 .1656 63 ILE 63 -.2252 -.0177 999.9900 999.9900 -.3033 -.1821 .3093 .4215 .3748 .0369 64 VAL 64 -.3288 999.9900 .1416 999.9900 .2853 .0327 .2727 .3438 .3142 .1429 65 PRO 65 .0321 999.9900 999.9900 999.9900 -.1935 -.0807 -.0500 .2154 .1048 .0010 66 SER 66 .2241 999.9900 -.0289 999.9900 -.4586 -.0878 -.2168 .4819 .1908 .0003 67 GLU 67 .8171 1.1195 999.9900 -1.0323 .0339 .2345 .0088 .5926 .3494 .2566 68 LYS 68 -2.4227 1.1488 999.9900 .2495 -.3378 -.2225 -.4258 .5681 .1540 -.1386 69 GLY 69 -.0934 999.9900 999.9900 999.9900 .0656 -.0139 -.0287 .6007 .3210 .1361 70 GLU 70 -.8826 -1.7714 999.9900 .3501 .5923 -.4279 -.3260 .3881 .0906 -.2749 71 VAL 71 .3894 999.9900 .1416 999.9900 .5776 .3695 -.1242 .6491 .3269 .3267 72 HIS 72 -.5132 .2086 999.9900 999.9900 .6686 .1213 -.1725 .5561 .2525 .1495 73 GLY 73 -1.0990 999.9900 999.9900 999.9900 .8277 -.1357 -2.2147 .6217 -.6389 -.4661 74 LYS 74 -.3223 -1.4228 999.9900 1.2407 .2547 .1982 -1.0418 .2609 -.2818 .0300 75 VAL 75 .5332 999.9900 .9224 999.9900 -.0858 .4566 -.0889 .5543 .2863 .3670 76 LEU 76 -.4065 .5280 999.9900 999.9900 .2381 .1199 -1.1318 .0964 -.4153 -.1351 77 MET 77 -.2142 -.2135 999.9900 .9587 -1.9874 -.3641 .0286 .5188 .3146 -.1515 78 GLY 78 .7683 999.9900 999.9900 999.9900 .5429 .6556 -.0044 .2663 .1460 .3933 79 VAL 79 -.4842 999.9900 .1416 999.9900 -.3781 -.2402 .1044 .2619 .1963 -.0709 80 THR 80 -.3368 999.9900 -.8810 999.9900 .1586 -.3531 .0921 .2536 .1863 -.1427 81 SER 81 .8760 999.9900 -.7153 999.9900 -.0193 .0471 .5235 .4154 .4605 .2161 82 ASP 82 1.3227 -2.1980 999.9900 999.9900 .5431 -.1107 .0348 .5296 .3234 .0465 83 GLU 83 .0765 .5971 999.9900 -1.0323 -.3984 -.1893 .6369 .3130 .4479 .0321 84 LEU 84 .9913 -2.0611 999.9900 999.9900 .9730 -.0323 .1860 .3580 .2863 .0894 85 GLU 85 .8733 -.4584 999.9900 -1.0323 .1264 -.1228 .5821 .4658 .5142 .0928 86 ASN 86 .9642 -1.5725 999.9900 999.9900 .6605 .0174 .2372 .6049 .4517 .1789 87 LEU 87 .8442 .8730 999.9900 999.9900 -.0758 .5471 .5874 .6647 .6325 .5787 88 ASP 88 1.1285 -.5059 999.9900 999.9900 -1.0225 -.1333 .0390 .5633 .3448 .0405 89 ALA 89 -.5981 999.9900 999.9900 999.9900 -.5679 -.5830 .3225 .6276 .5005 -.0540 90 VAL 90 -1.5970 999.9900 .6672 999.9900 .5776 -.1174 -.0467 .5336 .2918 .0270 91 GLU 91 .1025 .6231 999.9900 -1.0323 -2.5035 -.7026 .4852 .4360 .4565 -.3148 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .8897 .2718 .2157 -1.2830 -.6169 -.1309 93 ASN 93 .6990 1.2520 999.9900 999.9900 .4840 .8117 .4242 -.2147 .0515 .5289 94 GLU 94 -.5648 1.1195 999.9900 -1.0323 .1264 -.0878 .0645 .6649 .4147 .0630 95 TYR 95 -.4658 .5297 999.9900 999.9900 .2066 .0902 .1416 .4801 .3391 .1785 96 GLU 96 -.5239 .8332 999.9900 -1.0323 -.1867 -.2274 -.1860 .3555 .1299 -.1234 97 ARG 97 -.8053 .5439 999.9900 .1593 -.3418 -.0569 -.4563 .4291 .0602 -.0446 98 VAL 98 -.3637 999.9900 .1416 999.9900 .7394 .1725 -.3950 .5911 .1802 .1427 99 THR 99 .2423 999.9900 -.8810 999.9900 .1586 -.1600 -.0498 .4409 .2364 -.0178 100 VAL 100 -.3548 999.9900 -.0276 999.9900 .5776 .0651 .1857 .6543 .4590 .2070 101 GLY 101 -1.0419 999.9900 999.9900 999.9900 .7883 -.1268 -.4465 .5823 .1251 -.0295 102 ILE 102 -1.1241 -2.1272 999.9900 999.9900 .9338 -.7725 -1.0440 .4552 -.1695 -.5813 103 VAL 103 .5686 999.9900 .7395 999.9900 -.0858 .4074 -.2202 .5310 .2180 .3066 104 ARG 104 -.4439 1.0644 999.9900 .1593 .4407 .2760 -.1574 .6284 .3010 .2644 105 GLU 105 -.3012 1.1195 999.9900 .3501 -.1867 .2454 .5882 .5162 .5462 .3477 106 ASP 106 -1.0681 -1.3328 999.9900 999.9900 -2.2874 -1.5627 .4609 -.2131 .0678 -.8881 107 ASN 107 -.7163 -.2320 999.9900 999.9900 -1.0852 -.6778 .6656 .4324 .5296 -.1871 108 SER 108 -2.4175 999.9900 -.0289 999.9900 .3425 -.7013 .0105 .3048 .1822 -.3577 109 GLU 109 -.6163 .6194 999.9900 1.1588 -.4821 .1700 .4079 .6189 .5309 .2844 110 LYS 110 -.3038 .1966 999.9900 .7261 .8827 .4455 .1742 .6772 .4676 .4399 111 MET 111 -.4857 1.0862 999.9900 .9587 1.2917 .7127 -1.4194 .4377 -.3361 .3115 112 ALA 112 -.7843 999.9900 999.9900 999.9900 -.0775 -.4309 .5897 .6606 .6310 .0971 113 VAL 113 -1.4748 999.9900 -.5532 999.9900 -.1376 -.7219 .4157 .6407 .5470 -.2218 114 LYS 114 -.3811 .0031 999.9900 .8416 -.5755 .1459 -.0890 -.1137 -.1034 .0753 115 THR 115 -1.0935 999.9900 .0483 999.9900 -1.0006 -.6819 .2463 .3576 .3112 -.2884 116 TYR 116 -.2794 .4149 999.9900 999.9900 .6556 .2637 .1861 .6511 .4573 .3257 117 MET 117 -.3815 -.2892 999.9900 .9587 .8447 .2832 .1627 .3704 .2839 .2776 118 TRP 118 -.1038 -.0403 999.9900 999.9900 -1.6678 -.6039 .5731 .4333 .4916 -.1611 119 ILE 119 .6852 -3.0500 999.9900 999.9900 -.1449 -.8366 .2373 .4605 .3675 -.3624 120 ASN 120 1.0488 .3778 999.9900 999.9900 -.5831 .2811 .4432 .4533 .4491 .3480 121 LYS 121 -2.7709 -.0529 999.9900 -.0397 -.5755 -.6958 -.3585 -.3277 -.3406 -.5950 122 ALA 122 -1.9174 999.9900 999.9900 999.9900 .0212 -.9481 .6645 .6141 .6351 -.1544 123 ASP 123 -.4515 -1.4542 999.9900 999.9900 .5121 -.4645 .5656 .3177 .4210 -.1020 124 PRO 124 -.5342 999.9900 999.9900 999.9900 .9143 .1900 .6612 .4944 .5639 .3839 125 ASP 125 .3976 -.7868 999.9900 999.9900 -1.3622 -.5838 .1693 .3701 .2864 -.2424 126 MET 126 -.3353 -.2135 999.9900 .9587 -1.9874 -.3944 .0282 .5578 .3371 -.1653 127 PHE 127 .0900 -.3506 999.9900 999.9900 -1.2178 -.4928 -.0983 .2130 .0833 -.2727 128 GLY 128 -1.7079 999.9900 999.9900 999.9900 .0351 -.8364 -.3991 .6759 .1981 -.3490 129 GLU 129 -.3533 .8793 999.9900 -1.0323 .2865 -.0550 -2.6942 .2651 -.9680 -.4415 130 TRP 130 -.6038 -1.0414 999.9900 999.9900 .4467 -.3995 -.2111 -.0904 -.1407 -.3000 131 ASN 131 -3.4329 -.0024 999.9900 999.9900 -1.7070 -1.7141 -.6801 -.3238 -.4722 -1.2292 132 PHE 132 .7405 .6915 999.9900 999.9900 .2815 .5712 .5747 .3135 .4223 .5204 133 GLU 133 .6116 -2.8418 999.9900 -1.0323 -2.5035 -1.4415 .2483 .1364 .1830 -.8969 134 GLU 134 .8171 .7809 999.9900 -1.0323 .6424 .3020 .6671 .5542 .6013 .4049 135 TRP 135 .9492 .2071 999.9900 999.9900 -.1614 .3316 .4460 .5418 .5019 .3965 136 LYS 136 1.0429 -.2695 999.9900 .3546 -.2082 .2549 .4429 .5908 .5292 .3297 137 ARG 137 .9011 .1455 999.9900 1.3169 -.0761 .7209 .1156 .5375 .3617 .6082 138 LEU 138 -.2311 -2.1315 999.9900 999.9900 -.1723 -.8450 -.1113 .6143 .3120 -.4064 139 HIS 139 .1079 -.5551 999.9900 999.9900 .5185 .0238 .5539 .6326 .5998 .2516 140 LYS 140 .9480 .1966 999.9900 1.0171 -.4892 .5379 .1828 .4797 .3560 .4789 141 LYS 141 -.1232 1.1488 999.9900 .4411 .2547 .4325 .5956 .4544 .5132 .4589 142 LYS 142 .9451 -.2695 999.9900 1.0171 .8827 .7185 .4090 .6625 .5569 .6663 143 PHE 143 .0766 .8396 999.9900 999.9900 .2172 .3778 .6311 .5518 .5848 .4632 144 ILE 144 .4667 -.0414 999.9900 999.9900 .4912 .3055 -.2604 .4951 .1803 .2302 145 GLU 145 .6116 1.1195 999.9900 -1.0323 1.0761 .4437 .3476 .5018 .4375 .4374 146 THR 146 .7219 999.9900 -.2947 999.9900 .6112 .3461 .3420 .5114 .4408 .3783 147 PHE 147 .6090 .2658 999.9900 999.9900 -1.2178 -.1143 .0356 .1978 .1302 -.0219 148 LYS 148 1.0429 .8340 999.9900 .5131 -.4103 .4986 .5668 .4402 .4930 .5000 149 LYS 149 .8536 -2.9005 999.9900 .9771 .2547 .0324 .3803 -.0140 .1503 .0754 150 ILE 150 1.0115 .8778 999.9900 999.9900 .6382 .8425 .4038 .5265 .4754 .6916 151 MET 151 1.1168 1.0862 999.9900 .9587 -.5376 .6560 .6337 .5598 .5906 .6362 152 GLU 152 .8733 1.2631 999.9900 -1.0323 .2865 .3476 .3005 .5387 .4394 .3716 153 CYS 153 .8322 999.9900 .1296 999.9900 -.3261 .2119 .5790 .6853 .6410 .3800 154 LYS 154 -.2512 .2165 999.9900 1.1353 -.4892 .3493 .1997 .6379 .4553 .3692 155 LYS 155 -1.7715 1.1488 999.9900 .4778 -.8987 -.1132 .4293 .5652 .5086 .0613 156 LYS 156 -3.5196 .8340 999.9900 1.2407 -1.0384 -.2485 .4337 -.0674 .1414 -.1252 157 PRO 157 -3.3827 999.9900 999.9900 999.9900 .1827 -1.6000 -1.2266 .6020 -.1599 -.9561 158 GLN 158 -.5591 -.2368 999.9900 1.3059 .7486 .3146 -.1861 .3392 .1203 .2353 159 GLY 159 -1.1293 999.9900 999.9900 999.9900 .7039 -.2127 -.2414 .6622 .2606 -.0012 160 GLN 160 -1.0957 .6816 999.9900 1.3059 .5636 .3638 .0056 .6188 .3633 .3466 161 GLY 161 -2.0431 999.9900 999.9900 999.9900 .4303 -.8064 -.0271 .5654 .3021 -.2686 162 ASN 162 -1.9210 -1.1653 999.9900 999.9900 -1.3432 -1.4765 -.6679 .6076 .0761 -.8980 163 ASP 163 -1.0430 -2.0001 999.9900 999.9900 -.1878 -1.0770 -.2977 .0948 -.0688 -.6868 164 ASP 164 -.5899 -.5059 999.9900 999.9900 -1.0225 -.7061 -.7263 .1506 -.2148 -.5388 165 ILE 165 -4.2337 -.7522 999.9900 999.9900 -1.4322 -2.1393 .3838 -1.5666 -.7539 -1.5202 166 SER 166 -2.9368 999.9900 -.7153 999.9900 -.0193 -1.2238 -.2683 -.4930 -.3994 -.8866 167 HIS 167 -1.1973 .3722 999.9900 999.9900 -1.6368 -.8206 -.5840 .5186 .0592 -.5055 168 VAL 168 -.9031 999.9900 -1.0788 999.9900 .2144 -.5892 -.2572 .4842 .1753 -.3081 169 LEU 169 -2.8468 .5315 999.9900 999.9900 -.3368 -.8840 -.1453 .5035 .2332 -.4588 170 ARG 170 -1.8488 -.0419 999.9900 .1593 -.0022 -.3149 -.2709 .5100 .1846 -.1907 171 GLU 171 -1.6894 .7809 999.9900 -1.0323 .2865 -.4136 -.5026 .4651 .0619 -.2820 172 ASP 172 -.2689 -1.2611 999.9900 999.9900 .1786 -.4505 -.7442 -.3210 -.4973 -.4833 173 GLN 173 999.9900 -2.6982 999.9900 1.3059 999.9900 -.6962 -.5361 -.6812 -.6190 -.6524 Means: -.5514 -.2388 -.0632 .3907 -.1218 -.2042 -.0113 .3727 .2120 -.0596 2.00 refined_18