1 MET 1 999.9900 -1.7864 999.9900 .9587 -.3043 -.3773 .1470 .3806 .2745 -.1209 2 GLY 2 -.9159 999.9900 999.9900 999.9900 -.0631 -.4895 .0154 .0838 .0534 -.2200 3 HIS 3 -.6280 -.8163 999.9900 999.9900 -1.6368 -1.0270 .3890 .4513 .4254 -.4481 4 HIS 4 -3.0884 -.9211 999.9900 999.9900 -.6493 -1.5529 -.2455 -.6896 -.5046 -1.1188 5 HIS 5 .0007 .9162 999.9900 999.9900 .5967 .5045 .1065 .6683 .4342 .4577 6 HIS 6 -.0795 -.5551 999.9900 999.9900 -1.6368 -.7571 .3279 .2005 .2536 -.3486 7 HIS 7 -3.0884 -.8163 999.9900 999.9900 .5185 -1.1287 .1343 .4261 .3045 -.5652 8 HIS 8 -.9818 -1.1713 999.9900 999.9900 -1.6368 -1.2633 -.0918 -1.0884 -.6732 -.9940 9 LEU 9 .6296 -1.4996 999.9900 999.9900 -.6084 -.4928 .3540 .2942 .3191 -.1660 10 GLU 10 -1.6894 .3424 999.9900 .3501 -.1867 -.2959 .0482 .3809 .2423 -.1257 11 MET 11 -1.6625 .5321 999.9900 .9587 .0476 -.0310 .0164 .2342 .1435 .0211 12 ALA 12 -1.1448 999.9900 999.9900 999.9900 .6390 -.2529 -.7714 .6824 .0767 -.1487 13 SER 13 -1.1873 999.9900 -.7153 999.9900 -.6377 -.8468 .3082 .2897 .2974 -.3885 14 GLU 14 -2.3953 .7809 999.9900 1.7325 -2.5035 -.5963 -.2148 .0981 -.0323 -.4170 15 GLU 15 -.5648 -.1645 999.9900 -1.0323 .0339 -.4319 -.1289 .3668 .1602 -.2483 16 GLY 16 1.0314 999.9900 999.9900 999.9900 .6270 .8292 -.2159 .6948 .2900 .5343 17 GLN 17 -.3964 -.4838 999.9900 1.3059 -.1596 .0665 -1.4818 .0407 -.5937 -.1959 18 VAL 18 .0815 999.9900 -.0276 999.9900 .7394 .2644 .5928 -.0446 .2210 .2683 19 ILE 19 -.4647 .6227 999.9900 999.9900 .7362 .2981 .1375 .6009 .4079 .3265 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .6708 -.3896 .2193 .6579 .4752 .0245 21 CYS 21 .1910 999.9900 .1296 999.9900 .8268 .3825 -.2461 .6034 .2494 .3009 22 HIS 22 -1.1973 1.0771 999.9900 999.9900 .2322 .0374 .6030 .6638 .6385 .2758 23 THR 23 -.2319 999.9900 .0483 999.9900 .6695 .1620 .5383 .6245 .5885 .3297 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .5258 -.2774 .3287 .5292 .4456 .0051 25 GLU 25 .8733 -.3559 999.9900 1.7325 .3899 .6600 .5798 .5560 .5659 .6293 26 THR 26 1.2375 999.9900 .6346 999.9900 .4476 .7732 .5572 .6474 .6098 .7048 27 TRP 27 .3500 .6993 999.9900 999.9900 .2792 .4428 .6283 .3685 .4768 .4651 28 ASN 28 1.3908 .3778 999.9900 999.9900 .8079 .8588 .6116 .6147 .6134 .7606 29 GLU 29 .8733 .7809 999.9900 -1.0323 .3568 .2446 .6688 .5517 .6005 .3665 30 GLN 30 1.2265 .5350 999.9900 1.3059 .6605 .9320 -.1219 .6341 .3191 .7067 31 LEU 31 .9913 .8847 999.9900 999.9900 .4774 .7845 -1.1739 .6055 -.1359 .3570 32 GLN 32 .8469 .6816 999.9900 1.3059 .5113 .8364 .5346 .6231 .5862 .7506 33 LYS 33 1.2214 .8340 999.9900 1.0171 .7669 .9713 .5101 .5721 .5463 .8484 34 ALA 34 .6496 999.9900 999.9900 999.9900 .1657 .4077 .6121 .6712 .6466 .5247 35 ASN 35 .2867 -.4258 999.9900 999.9900 .5588 .1399 .2583 .2106 .2304 .1777 36 GLU 36 1.0761 .7809 999.9900 -1.0323 .7127 .3843 .4728 .6174 .5572 .4379 37 SER 37 .4533 999.9900 -.7153 999.9900 .7151 .1510 .3769 .6262 .5223 .2912 38 LYS 38 -1.0228 1.1488 999.9900 1.2708 .5595 .6454 .2814 .4224 .3637 .5616 39 THR 39 -.6474 999.9900 .2916 999.9900 .3342 -.0072 -.6253 .6047 .0922 -.0084 40 LEU 40 -.2717 -1.4036 999.9900 999.9900 -.1723 -.6159 .0759 .3085 .2116 -.2926 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .2505 -.1722 .1792 .5752 .4102 .0476 42 VAL 42 .3758 999.9900 .8055 999.9900 -.5257 .2185 .3972 .5552 .4894 .3216 43 VAL 43 .3758 999.9900 -.0276 999.9900 -.2503 .0326 .4552 .6115 .5464 .2329 44 ASP 44 -.3726 -.9533 999.9900 999.9900 -.7687 -.6982 -1.7757 .6400 -.3665 -.6460 45 PHE 45 -.2560 .1608 999.9900 999.9900 -1.2178 -.4377 -.5277 .4987 .0710 -.2684 46 THR 46 -1.0935 999.9900 -.8810 999.9900 -.1184 -.6976 -.1581 .2946 .1060 -.3913 47 ALA 47 -.7246 999.9900 999.9900 999.9900 -.0434 -.3840 -.3728 .4695 .1185 -.1679 48 SER 48 .8760 999.9900 -.7153 999.9900 .5991 .2532 .3449 .3870 .3694 .2983 49 TRP 49 -.3273 -.8273 999.9900 999.9900 -1.6678 -.9408 -.0433 .4403 .2388 -.4851 50 CYS 50 -.0684 -1.0630 999.9900 .2382 .8268 -.0166 .6027 .5754 .5868 .1853 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .6270 -1.4297 .3707 .0765 .2073 -.6030 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4949 .5560 .3823 .4210 .4049 .4788 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .5249 -.0450 .4240 .5262 .4836 .1283 54 ARG 54 .1485 .8164 999.9900 .7862 .4407 .5956 .6027 .5462 .5697 .5895 55 PHE 55 .6090 .7639 999.9900 999.9900 -.0075 .4551 .4929 .6497 .5843 .5016 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .5300 -.6014 .2157 .5455 .4081 -.2086 57 ALA 57 .6648 999.9900 999.9900 999.9900 .0520 .3584 -.6034 -.2674 -.4074 -.0385 58 PRO 58 .6171 999.9900 999.9900 999.9900 .9143 .7657 .5840 .5402 .5584 .6639 59 PHE 59 .6090 .4845 999.9900 999.9900 .3981 .4972 .5793 .6328 .6105 .5407 60 PHE 60 .6090 .4845 999.9900 999.9900 -.5721 .1738 .5388 .5511 .5459 .3222 61 ALA 61 .9879 999.9900 999.9900 999.9900 -.4068 .2905 .6619 .6445 .6517 .4719 62 ASP 62 1.0815 -.2599 999.9900 999.9900 -.7687 .0176 -.1103 .4021 .1886 .0689 63 LEU 63 .8182 -2.3037 999.9900 999.9900 .2381 -.4158 .5066 -.0418 .1867 -.1565 64 ALA 64 .8001 999.9900 999.9900 999.9900 .6390 .7195 .5673 .6019 .5875 .6521 65 LYS 65 .0419 .7114 999.9900 .1140 -.4892 .0984 .3439 .6177 .5036 .2077 66 LYS 66 .8536 .8596 999.9900 -.4035 -.3378 .1137 .5328 .5419 .5381 .2347 67 LEU 67 -2.0123 -1.4996 999.9900 999.9900 .2381 -1.0912 .2034 .3064 .2634 -.5528 68 PRO 68 -1.8432 999.9900 999.9900 999.9900 .7281 -.5575 .5717 .5252 .5446 -.0045 69 ASN 69 .3429 .3778 999.9900 999.9900 .7518 .4908 .1886 .3008 .2540 .3924 70 VAL 70 .3116 999.9900 .3968 999.9900 .5258 .4114 -.0251 .4537 .2542 .3326 71 LEU 71 -.5127 .5315 999.9900 999.9900 .9565 .3251 .3433 .5714 .4763 .3780 72 PHE 72 .1032 .1033 999.9900 999.9900 .5495 .2520 -.4820 .4244 .0467 .1397 73 LEU 73 -.5127 -1.5262 999.9900 999.9900 .9565 -.3608 -.4416 .2141 -.0591 -.2620 74 LYS 74 -.1665 .2847 999.9900 -.4035 .2547 -.0868 -.5259 .6300 .1484 -.0471 75 VAL 75 .3894 999.9900 .4980 999.9900 .2853 .3909 .2007 .6497 .4626 .4046 76 ASP 76 .0771 -1.1646 999.9900 999.9900 -1.8780 -.9885 .1269 .4170 .2961 -.4843 77 THR 77 -.3004 999.9900 -.2947 999.9900 .3342 -.0870 .5329 .4871 .5062 .1518 78 ASP 78 -.2299 -.5059 999.9900 999.9900 -.6624 -.4661 .1693 .3981 .3027 -.1662 79 GLU 79 -.2011 1.2631 999.9900 -1.0323 .0339 .0159 -.2672 .5591 .2148 .0592 80 LEU 80 -2.4740 .8847 999.9900 999.9900 .7753 -.2713 -.8577 .5996 -.0076 -.2144 81 LYS 81 .8536 1.0637 999.9900 .9312 -.1497 .7260 .5578 .5969 .5806 .6835 82 SER 82 .9076 999.9900 -.7153 999.9900 .5215 .2379 .6280 .6591 .6461 .4002 83 VAL 83 1.0462 999.9900 1.1129 999.9900 .6959 .9517 .6151 .6633 .6432 .8267 84 ALA 84 .7636 999.9900 999.9900 999.9900 .8416 .8026 .6586 .7026 .6842 .7416 85 SER 85 .8651 999.9900 .6576 999.9900 .6235 .7154 .5883 .5051 .5398 .6479 86 ASP 86 1.3227 -1.6521 999.9900 999.9900 .5431 .0713 .6087 .6937 .6582 .3032 87 TRP 87 -.7928 1.0517 999.9900 999.9900 -.1614 .0325 .4919 .6631 .5918 .2505 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .5367 -.5943 .5424 .5153 .5266 -.0327 89 ILE 89 -2.2875 -.0177 999.9900 999.9900 .3195 -.6619 .1417 .6154 .4180 -.2457 90 GLN 90 -.9796 1.1250 999.9900 1.3059 .3348 .4465 -.0462 .6204 .3427 .3934 91 ALA 91 -.7199 999.9900 999.9900 999.9900 .4999 -.1100 -.3634 .6809 .2458 .0244 92 MET 92 -.2922 .6092 999.9900 .9587 -1.9874 -.1779 .1450 .2766 .2218 -.0484 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .7618 -.1659 -.7670 .6697 .0711 -.1073 94 THR 94 .3363 999.9900 .2916 999.9900 .3342 .3207 -.0223 .5924 .3363 .3064 95 PHE 95 -.2457 .1033 999.9900 999.9900 -.1944 -.1122 -1.5494 .5016 -.3530 -.2769 96 MET 96 -.3206 .5321 999.9900 .9587 .0476 .3045 -.5981 .4176 -.0056 .1729 97 PHE 97 -.2255 .5510 999.9900 999.9900 .7193 .3483 -1.6282 .3324 -.4845 -.0502 98 LEU 98 -.8032 -2.5464 999.9900 999.9900 -.7775 -1.3757 -1.6976 .2093 -.5852 -1.1231 99 LYS 99 -.6960 .8596 999.9900 .8043 .4783 .4501 -.1129 .3986 .1855 .3623 100 GLU 100 -1.6894 1.0525 999.9900 1.1588 -.1261 .0989 .5533 .4801 .5106 .2382 101 GLY 101 .8709 999.9900 999.9900 999.9900 .6890 .7800 .5625 .5834 .5741 .6765 102 LYS 102 -.3350 -2.1617 999.9900 .9771 -.3378 -.1761 .1419 .4871 .3433 -.0359 103 ILE 103 -.8418 .2838 999.9900 999.9900 -.4906 -.3495 .4380 .4941 .4707 -.0233 104 LEU 104 -3.0384 .5236 999.9900 999.9900 -.9806 -1.1651 -.2082 .5829 .2533 -.6241 105 ASP 105 -1.0188 -.7868 999.9900 999.9900 -1.1781 -.9946 -1.4515 .4223 -.3584 -.8026 106 LYS 106 -.6340 .1550 999.9900 .2495 .7669 .1574 -.3114 .4166 .1133 .1275 107 VAL 107 .4077 999.9900 .7395 999.9900 .4989 .5487 .0001 .5753 .3357 .4443 108 VAL 108 -.3818 999.9900 -1.0788 999.9900 .6503 -.2701 -.0537 .5103 .2753 -.0707 109 GLY 109 -.7692 999.9900 999.9900 999.9900 .8277 .0292 .3786 .4917 .4414 .2322 110 ALA 110 -1.7252 999.9900 999.9900 999.9900 .5367 -.5943 -.1845 .3872 .1490 -.2465 111 LYS 111 -.9887 1.2989 999.9900 1.1993 .8827 .7183 -.4323 .4668 .0922 .5180 112 LYS 112 .6751 .8340 999.9900 -.0770 -1.2036 .0303 .1471 .5192 .3642 .1168 113 ASP 113 .6354 -1.2611 999.9900 999.9900 -.2530 -.2929 .6559 .5451 .5913 .0645 114 GLU 114 .8733 .6653 999.9900 -1.0323 .7566 .3157 .5996 .6712 .6414 .4223 115 LEU 115 .8182 .3099 999.9900 999.9900 .7348 .6210 .1319 .5312 .3648 .5052 116 GLN 116 1.0064 1.2376 999.9900 1.3059 .5636 1.0284 .3397 .6340 .5114 .8479 117 SER 117 .8651 999.9900 -.0289 999.9900 -.0193 .2723 .4689 .5079 .4917 .3588 118 THR 118 .9379 999.9900 .2916 999.9900 .6695 .6330 .3095 .5833 .4692 .5584 119 ILE 119 1.0067 .8778 999.9900 999.9900 .3195 .7347 .5951 .6192 .6092 .6837 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .6355 .6319 .6334 .4887 121 LYS 121 1.2214 .8340 999.9900 -.0770 .7872 .5377 -.0694 .3734 .1889 .4275 122 HIS 122 .2028 .5385 999.9900 999.9900 1.0097 .5837 .4196 .5684 .5064 .5478 123 LEU 123 -2.1150 -2.2115 999.9900 999.9900 .8331 -1.1644 -.0413 -.0081 -.0220 -.7086 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .5287 .1064 .2874 .3176 Means: -.1679 -.0121 -.0608 .5093 .1417 .0457 .0975 .4606 .3089 .1361 2.00 refined_3