1 GLY 1 999.9900 999.9900 999.9900 999.9900 .5429 .5429 .3431 .6138 .4785 .4999 2 HIS 2 -2.5191 .6122 999.9900 999.9900 -.6493 -.8521 .0261 .4063 .2479 -.4248 3 HIS 3 -3.0884 .2436 999.9900 999.9900 -1.0138 -1.2862 -1.0283 -.1171 -.4968 -1.0008 4 HIS 4 -1.2838 -.1773 999.9900 999.9900 .1122 -.4496 -1.3094 .1226 -.4741 -.5071 5 HIS 5 -.7145 -1.1713 999.9900 999.9900 .5185 -.4558 -.5220 .4299 .0333 -.2919 6 HIS 6 -.6280 .1349 999.9900 999.9900 .6686 .0585 .0079 .5006 .2953 .1368 7 HIS 7 -2.1861 -.9211 999.9900 999.9900 .9611 -.7154 -.4018 .5832 .1728 -.3930 8 LEU 8 -.3571 -1.9410 999.9900 999.9900 .4227 -.6251 -1.7609 .1010 -.6748 -.7071 9 GLU 9 -.7537 1.1195 999.9900 1.1588 .6424 .5417 -1.0438 .4900 -.1491 .2689 10 CYS 10 -.5218 999.9900 .1296 999.9900 -1.0535 -.4819 .2754 .5262 .4217 -.1288 11 SER 11 -3.7598 999.9900 -.0289 999.9900 .6235 -1.0550 -.0231 .3369 .1869 -.5703 12 SER 12 .3042 999.9900 -.7153 999.9900 .2374 -.0579 -.0454 .3643 .1936 .0290 13 ASP 13 -2.8635 -.2599 999.9900 999.9900 .6026 -.8403 .2407 .2598 .2518 -.4041 14 SER 14 -1.6828 999.9900 -.7153 999.9900 -.8619 -1.0867 -.0340 .6791 .3820 -.5230 15 LEU 15 -1.0000 -.0082 999.9900 999.9900 -.0758 -.3613 -1.7509 .0399 -.7063 -.5590 16 GLN 16 -.6030 -.2368 999.9900 1.3059 -.2736 .0481 -.8655 .3086 -.1806 -.0607 17 LEU 17 -.5702 -2.1315 999.9900 999.9900 -2.5031 -1.7350 -1.5597 .5067 -.3543 -1.2516 18 HIS 18 -.6701 .0128 999.9900 999.9900 -.1902 -.2825 -.1359 .5136 .2430 -.0939 19 ASN 19 -.7163 -.1757 999.9900 999.9900 -.0278 -.3066 .4530 .3101 .3697 -.0313 20 VAL 20 .3116 999.9900 .1416 999.9900 .5521 .3351 .2592 .6545 .4898 .3838 21 PHE 21 -.2560 .8308 999.9900 999.9900 .9272 .5007 .4520 .5675 .5194 .5043 22 VAL 22 -.0582 999.9900 -1.0788 999.9900 .1768 -.3200 .3065 .6279 .4940 -.0052 23 TYR 23 -2.5417 -2.2600 999.9900 999.9900 -.2672 -1.6896 .5902 .6743 .6393 -.7609 24 GLY 24 -2.2927 999.9900 999.9900 999.9900 -1.0172 -1.6549 .3007 .6388 .4885 -.5926 25 SER 25 .9506 999.9900 .6576 999.9900 -.7427 .2885 .4326 .3837 .4041 .3364 26 PHE 26 -1.2843 .6915 999.9900 999.9900 -.0075 -.2001 .5354 .4725 .4987 .0815 27 GLN 27 .9732 .1368 999.9900 1.3059 -.0576 .5895 .3750 .1296 .2318 .4771 28 ASP 28 -.4836 -.5059 999.9900 999.9900 .6026 -.1290 .3877 .5275 .4692 .1056 29 PRO 29 .4523 999.9900 999.9900 999.9900 .6188 .5355 .3808 .5735 .4932 .5063 30 ASP 30 .9343 -.5889 999.9900 999.9900 -1.3622 -.3389 .6120 .4675 .5277 .0125 31 VAL 31 1.0462 999.9900 .7395 999.9900 .5776 .7878 .3929 .5686 .4954 .6650 32 ILE 32 1.0067 -.5821 999.9900 999.9900 .1133 .1793 .4673 .4602 .4632 .2931 33 ASN 33 1.1117 -.4258 999.9900 999.9900 .1585 .2815 .1625 .5043 .3619 .3022 34 VAL 34 -.1540 999.9900 -1.0788 999.9900 .7810 -.1506 .6091 .4079 .4917 .1131 35 MET 35 .8434 -1.1064 999.9900 .9587 -1.2625 -.1417 .2415 .1795 .2053 -.0243 36 LEU 36 -3.7702 -3.3760 999.9900 999.9900 -1.3910 -2.8457 .4151 -.3924 -.0559 -1.7029 37 ASP 37 -3.3417 -1.3328 999.9900 999.9900 .1337 -1.5136 .3539 .3040 .3248 -.7766 38 ARG 38 -.9440 .1897 999.9900 1.0005 -.4506 .1592 .2658 .3812 .3331 .2062 39 THR 39 .4874 999.9900 .0483 999.9900 -1.6680 -.3775 .4168 .5000 .4653 -.0431 40 PRO 40 .5449 999.9900 999.9900 999.9900 .4949 .5199 .4178 .5371 .4874 .4987 41 GLU 41 -.3942 .8332 999.9900 .3501 -.6780 .0278 .0746 .6183 .3917 .1340 42 ILE 42 -.1535 .2838 999.9900 999.9900 -.5989 -.1562 .1974 .5736 .4168 .0605 43 VAL 43 .0764 999.9900 -1.0788 999.9900 .0545 -.3159 -.1644 .5825 .2713 -.1059 44 SER 44 -.2806 999.9900 -.7153 999.9900 .1597 -.2787 -.2004 .5473 .2358 -.0978 45 ALA 45 -.7438 999.9900 999.9900 999.9900 .3365 -.2037 -.9561 .5215 -.0942 -.2105 46 THR 46 .4874 999.9900 .2916 999.9900 -.1184 .2202 -1.4417 .3961 -.3696 -.0770 47 LEU 47 -1.4828 .5315 999.9900 999.9900 .9565 .0017 .1332 .4663 .3275 .1210 48 PRO 48 -1.0936 999.9900 999.9900 999.9900 .9143 -.0897 .0047 .6237 .3658 .1122 49 GLY 49 .7683 999.9900 999.9900 999.9900 .9364 .8524 .2016 .6542 .4531 .6401 50 PHE 50 .1414 .5510 999.9900 999.9900 .4513 .3812 -1.1735 .3014 -.3132 .0543 51 GLN 51 -.3854 .1562 999.9900 1.3059 -.0576 .2548 .0417 .4536 .2820 .2524 52 ARG 52 -.3214 -2.8571 999.9900 .1593 .6379 -.4444 -1.2441 .2922 -.3479 -.4534 53 PHE 53 -.6363 .8160 999.9900 999.9900 -2.2412 -.6871 .5004 .2201 .3369 -.2682 54 ARG 54 -.2982 -1.7413 999.9900 .5548 -2.3710 -.6602 .5928 .2594 .3983 -.3498 55 LEU 55 -3.7702 -2.0611 999.9900 999.9900 -2.5031 -2.7781 .4623 -.5042 -.1015 -1.6752 56 LYS 56 -.6852 .7597 999.9900 .9771 -1.2036 .1650 -.3195 .2907 .0365 .1138 57 GLY 57 -2.2927 999.9900 999.9900 999.9900 -.3452 -1.3189 .2327 -.1087 .0430 -.6285 58 ARG 58 -2.9267 -2.3766 999.9900 .9503 .6728 -.5460 -.2342 .2956 .0748 -.3812 59 LEU 59 -1.2649 .3099 999.9900 999.9900 -1.2350 -.7300 -.7401 .3942 -.0784 -.5072 60 TYR 60 -.9465 -.7135 999.9900 999.9900 -1.0119 -.8906 .5367 .0976 .2805 -.4075 61 PRO 61 -3.3827 999.9900 999.9900 999.9900 -.8366 -2.1096 -.2781 .1847 -.0081 -1.0782 62 CYS 62 -.0920 999.9900 .1296 999.9900 1.0610 .3662 .3897 .3466 .3646 .3670 63 ILE 63 .1597 -.2165 999.9900 999.9900 -.7199 -.2589 .0035 .5208 .3053 -.0505 64 VAL 64 .0764 999.9900 -.0276 999.9900 .5521 .2003 .4940 .3589 .4152 .2908 65 PRO 65 -2.2783 999.9900 999.9900 999.9900 .7618 -.7582 .2521 .4819 .3862 -.1956 66 SER 66 -.7578 999.9900 .3727 999.9900 -2.5979 -.9943 .4514 .3227 .3763 -.4418 67 GLU 67 .8604 1.1195 999.9900 -1.0323 .0339 .2454 .3437 .4572 .4099 .2971 68 LYS 68 -1.0965 .0031 999.9900 -.4035 .8827 -.2036 .3893 .6569 .5454 .0041 69 GLY 69 -.9889 999.9900 999.9900 999.9900 -.5578 -.7733 .3408 .6890 .5342 -.1292 70 GLU 70 -.8707 -.2533 999.9900 -1.0323 .4526 -.4259 -.0579 .5869 .3182 -.1958 71 VAL 71 .4158 999.9900 .5873 999.9900 .1768 .3933 -.3678 .6203 .2086 .2865 72 HIS 72 -.8113 -.9211 999.9900 999.9900 .3381 -.4648 -.7586 .3861 -.0909 -.3534 73 GLY 73 -1.0990 999.9900 999.9900 999.9900 -.0291 -.5641 -2.2928 .6520 -.6568 -.6922 74 LYS 74 -.3223 .2165 999.9900 .5131 -.8987 .0044 -.3786 .6806 .2393 .0463 75 VAL 75 .5332 999.9900 .4980 999.9900 .5521 .5278 .0059 .6010 .3530 .4380 76 LEU 76 -.7094 .5280 999.9900 999.9900 .4504 .0897 -.5439 .2820 -.0621 .0014 77 MET 77 -.1902 -.7184 999.9900 .9587 -1.2625 -.3031 -.3662 .4939 .1356 -.1808 78 GLY 78 .1123 999.9900 999.9900 999.9900 .8277 .4700 .3148 .5257 .4320 .4451 79 VAL 79 -.6396 999.9900 -1.0788 999.9900 -.7002 -.8062 .0747 .3396 .2292 -.4008 80 THR 80 -.6082 999.9900 -.2947 999.9900 .1092 -.2645 -.1350 .4539 .2085 -.0949 81 SER 81 .8760 999.9900 .3727 999.9900 .5740 .6076 .4567 .5582 .5159 .5675 82 ASP 82 .9921 -.7325 999.9900 999.9900 -1.8780 -.5395 .6029 .4090 .4898 -.1213 83 GLU 83 .6833 .0644 999.9900 -1.0323 .3899 .0263 .4247 -.3808 -.0452 .0248 84 LEU 84 .8182 .5563 999.9900 999.9900 .0933 .4893 .4877 .6446 .5792 .5200 85 GLU 85 .8733 -.5578 999.9900 1.1588 .3223 .4491 .4237 .5262 .4835 .4577 86 ASN 86 1.1272 -2.0766 999.9900 999.9900 .3127 -.2122 -.4822 .4899 .0849 -.1258 87 LEU 87 .6509 .8730 999.9900 999.9900 .0933 .5390 .4583 .5200 .4943 .5191 88 ASP 88 1.3227 -.2599 999.9900 999.9900 -1.1781 -.0384 .3330 .4168 .3819 .1269 89 ALA 89 -.5981 999.9900 999.9900 999.9900 -1.1070 -.8526 .4834 .4736 .4777 -.1870 90 VAL 90 .3041 999.9900 .2799 999.9900 .1768 .2536 -.1380 .1726 .0432 .1591 91 GLU 91 -.1289 .6687 999.9900 -1.0323 -.6780 -.2926 .4013 .5863 .5092 -.0305 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .0951 -.1255 .6053 -.1184 .2032 .0590 93 ASN 93 .7786 1.0524 999.9900 999.9900 .7224 .8511 .5854 .5811 .5828 .7440 94 GLU 94 -2.2616 1.1195 999.9900 -1.0323 1.0761 -.2746 .5164 .5348 .5271 -.0079 95 TYR 95 -.4658 .5297 999.9900 999.9900 .1301 .0647 .3679 .6304 .5210 .2385 96 GLU 96 -.3484 .8034 999.9900 .3501 .0339 .2098 .2689 .6214 .4745 .2882 97 ARG 97 -.8053 .5439 999.9900 .1593 .2983 .0711 .1796 .5458 .3932 .1544 98 VAL 98 -.0582 999.9900 -.0276 999.9900 .8960 .2701 .2407 .5867 .4425 .3275 99 THR 99 .4171 999.9900 -.8810 999.9900 -1.1761 -.5467 .1898 .4284 .3290 -.2044 100 VAL 100 -.3548 999.9900 -.2457 999.9900 .2505 -.1167 .4371 .6616 .5681 .1497 101 GLY 101 -1.5840 999.9900 999.9900 999.9900 .9364 -.3238 -.4975 .6407 .1349 -.1261 102 ILE 102 -1.1241 -2.2551 999.9900 999.9900 .5300 -.9497 -2.1423 .4100 -.6535 -.9163 103 VAL 103 .5686 999.9900 .9747 999.9900 .7394 .7609 .0785 .4136 .2740 .5550 104 ARG 104 -.5270 1.0644 999.9900 .1593 .6017 .2915 -1.0774 .1267 -.3750 .0724 105 GLU 105 -.7937 1.1195 999.9900 -1.0323 .2101 -.1241 .1592 .5618 .3940 .0374 106 ASP 106 -.4109 -.9533 999.9900 999.9900 .5431 -.2737 .4693 .5418 .5116 .0380 107 ASN 107 -3.4329 -1.3461 999.9900 999.9900 .6605 -1.3728 -.0649 .2791 .1358 -.7808 108 SER 108 -3.7598 999.9900 -.0289 999.9900 -.6377 -1.4754 .5719 -.3162 .0538 -.8341 109 GLU 109 -.9196 -2.8418 999.9900 .3501 .0339 -.8444 -.2003 .4096 .1555 -.5280 110 LYS 110 -.3286 -2.4344 999.9900 1.0822 -.2082 -.1613 -.9471 .3588 -.1854 -.1993 111 MET 111 -.5247 .8830 999.9900 .9587 .7725 .5224 -5.1601 -.5354 -2.4624 -.6010 112 ALA 112 -.8393 999.9900 999.9900 999.9900 .4012 -.2190 -.5458 .5640 .1016 -.1050 113 VAL 113 -1.1433 999.9900 -1.0788 999.9900 -.4490 -.8904 -.0933 .6320 .3298 -.4265 114 LYS 114 -.4232 -2.1617 999.9900 -.0770 -.4892 -.6456 -1.5232 .4310 -.3833 -.6172 115 THR 115 -1.0935 999.9900 -.2947 999.9900 .6695 -.2396 -1.0536 .4595 -.1709 -.2625 116 TYR 116 -.2255 .0164 999.9900 999.9900 -.5629 -.2573 -1.2708 .0698 -.4888 -.3946 117 MET 117 -.3657 .5321 999.9900 2.6340 .7725 .8932 -.7928 .4739 -.0539 .5423 118 TRP 118 .0151 -.0403 999.9900 999.9900 -1.6678 -.5643 -.1036 .1342 .0351 -.3325 119 ILE 119 .6852 -3.0500 999.9900 999.9900 .6034 -.5871 -.1213 .3749 .1682 -.3016 120 ASN 120 -.4928 .2165 999.9900 999.9900 -.1777 -.1513 -.0820 .4935 .2537 -.0085 121 LYS 121 -2.2985 -.0529 999.9900 .4411 .5595 -.1819 .4963 .5039 .5007 .0129 122 ALA 122 -1.5408 999.9900 999.9900 999.9900 .3801 -.5803 .5395 .5798 .5630 -.0103 123 ASP 123 -.4515 -1.1348 999.9900 999.9900 .3772 -.4030 .5891 .5107 .5433 -.0219 124 PRO 124 -1.8432 999.9900 999.9900 999.9900 -.4005 -1.1218 .4193 .5975 .5233 -.3067 125 ASP 125 -.4946 -.2224 999.9900 999.9900 .5121 -.0683 .1739 .4993 .3637 .0937 126 MET 126 .1738 -.2135 999.9900 .9587 -1.2625 -.0859 .5471 .6404 .6015 .1407 127 PHE 127 -2.3628 .8308 999.9900 999.9900 .6382 -.2979 .5020 .6450 .5854 .0507 128 GLY 128 -.0934 999.9900 999.9900 999.9900 .8277 .3671 .3594 .4600 .4153 .3884 129 GLU 129 -.4269 -.5578 999.9900 -1.0323 1.0761 -.2352 .3606 .4776 .4289 -.0171 130 TRP 130 -.5246 -2.6463 999.9900 999.9900 -.9146 -1.3618 .5111 -.3862 -.0123 -.7921 131 ASN 131 .7786 -.3237 999.9900 999.9900 -.5831 -.0427 -.1399 .3933 .1712 .0250 132 PHE 132 .4032 .2658 999.9900 999.9900 .0736 .2475 .5515 .2255 .3613 .3039 133 GLU 133 .8733 -2.3808 999.9900 1.7325 -1.2865 -.2654 -.1915 .2412 .0609 -.1686 134 GLU 134 1.0761 .7809 999.9900 -1.0323 .3223 .2867 .5829 .5966 .5909 .3877 135 TRP 135 .5979 -.5700 999.9900 999.9900 -.4740 -.1487 .5510 .5124 .5285 .1235 136 LYS 136 1.2214 .0381 999.9900 .2495 -.2082 .3101 .2807 .5539 .4400 .3407 137 ARG 137 1.0056 .6123 999.9900 .1593 .7064 .5286 .1268 .3668 .2668 .4481 138 LEU 138 -.2213 -1.6462 999.9900 999.9900 .7949 -.3576 .4975 .4457 .4673 -.0259 139 HIS 139 -.9209 -.9211 999.9900 999.9900 1.0097 -.2775 .6347 .6346 .6346 .0874 140 LYS 140 .9480 .1966 999.9900 .1731 -.4892 .2003 -.1925 .3784 .1406 .1696 141 LYS 141 .2805 -2.9005 999.9900 .4411 -.4103 -.4296 .1042 .1359 .1227 -.2726 142 LYS 142 .9451 -.6131 999.9900 -.0770 .6340 .1624 .3830 .6583 .5436 .2648 143 PHE 143 .6090 .1033 999.9900 999.9900 .9272 .5465 .5362 .5666 .5539 .5484 144 ILE 144 .4667 -.1188 999.9900 999.9900 .1133 .1537 .0719 .3387 .2275 .1744 145 GLU 145 .7157 .8793 999.9900 -1.0323 .3223 .2212 .6425 .5237 .5732 .3419 146 THR 146 .0466 999.9900 -.8810 999.9900 .5490 -.0951 .0123 .0723 .0473 -.0402 147 PHE 147 .7405 .2658 999.9900 999.9900 .0736 .3600 .3291 .0780 .1826 .2974 148 LYS 148 1.2214 .8340 999.9900 .7184 .6576 .8300 .4525 .3381 .3857 .7058 149 LYS 149 .8536 .8340 999.9900 .9771 .2547 .7793 .5835 .1430 .3265 .6604 150 ILE 150 .4667 .8778 999.9900 999.9900 -.0740 .4235 .5628 .5286 .5428 .4724 151 MET 151 .8434 .8105 999.9900 .9587 .0476 .6650 .6626 .5883 .6193 .6518 152 GLU 152 .6833 .4305 999.9900 -1.0323 -.1261 -.0112 .6370 .6373 .6372 .2050 153 CYS 153 .8160 999.9900 .8629 999.9900 -1.7809 -.0340 .6738 .6397 .6539 .2423 154 LYS 154 -.0957 1.0637 999.9900 -.0770 -.4103 .0807 .5392 .3729 .4422 .1880 155 LYS 155 -2.7709 .8596 999.9900 .1140 .6340 -.2098 .3796 -.2863 -.0088 -.1366 156 LYS 156 -1.4779 1.1488 999.9900 .5761 .0525 .1751 .5130 .5339 .5252 .2746 157 PRO 157 -.5892 999.9900 999.9900 999.9900 .1187 -.2352 .1103 .5148 .3463 .0387 158 GLN 158 -1.7386 -.4838 999.9900 1.3059 -.7286 -.4113 -.1052 .1534 .0457 -.2661 159 GLY 159 -2.9723 999.9900 999.9900 999.9900 -1.2432 -2.1077 -.4650 .6809 .1716 -.9999 160 GLN 160 -.9283 -.9749 999.9900 1.3059 .6605 .0158 .3784 .4337 .4107 .1459 161 GLY 161 -.0858 999.9900 999.9900 999.9900 .8897 .4019 .6085 .6787 .6475 .5228 162 ASN 162 -.9320 .3924 999.9900 999.9900 .4840 -.0185 -.4236 .5341 .1350 .0110 163 ASP 163 -.7799 -.3515 999.9900 999.9900 .8104 -.1070 .3211 .6391 .5066 .1278 164 ASP 164 -.7471 -.9304 999.9900 999.9900 .9215 -.2520 .1380 .6442 .4333 .0052 165 ILE 165 -.0879 -.1544 999.9900 999.9900 -.2211 -.1545 -.1177 .5686 .2827 -.0025 166 SER 166 -.3484 999.9900 -.7153 999.9900 -.7427 -.6022 -.1637 .3712 .1483 -.3198 167 HIS 167 .1079 -.2312 999.9900 999.9900 -.1902 -.1045 -.5981 .6541 .1324 -.0515 168 VAL 168 -2.2509 999.9900 -.5532 999.9900 .3827 -.8071 -.4578 .5829 .1493 -.4592 169 LEU 169 -1.6000 -2.3037 999.9900 999.9900 .3346 -1.1897 -.2436 .1987 .0144 -.7228 170 ARG 170 -.3457 -.0184 999.9900 .6901 -.0022 .2028 -.4427 .3914 .0439 .1375 171 GLU 171 -.4795 .7809 999.9900 -1.0323 -1.0906 -.4554 -.3248 .6115 .2214 -.2558 172 ASP 172 -1.3872 -.2599 999.9900 999.9900 .5431 -.3680 -.3195 .3981 .0991 -.2051 173 GLN 173 999.9900 -2.2325 999.9900 1.3059 999.9900 -.4633 .3347 .4049 .3748 -.0467 Means: -.5037 -.3238 -.1646 .3724 -.0365 -.1898 -.0092 .4106 .2350 -.0414 2.00 refined_9