1 GLY 1 999.9900 999.9900 999.9900 999.9900 .4303 .4303 .1740 .4429 .3085 .3491 2 HIS 2 -3.0884 .3722 999.9900 999.9900 -.1902 -.9688 .4984 .2027 .3259 -.4411 3 HIS 3 -3.0884 -.7214 999.9900 999.9900 -.3908 -1.4002 .0659 .4504 .2902 -.7368 4 HIS 4 -2.5191 .8055 999.9900 999.9900 -1.6368 -1.1168 .3910 .0616 .1989 -.5795 5 HIS 5 -1.9498 -1.0384 999.9900 999.9900 .5967 -.7972 .1019 -.0123 .0353 -.4604 6 HIS 6 -3.0884 -.9211 999.9900 999.9900 -1.6368 -1.8821 -.2468 .3883 .1237 -1.1009 7 HIS 7 -.5497 -.2312 999.9900 999.9900 -1.6368 -.8059 -.5621 .4508 .0288 -.5058 8 LEU 8 -.7094 -1.9410 999.9900 999.9900 -.2242 -.9582 -1.5175 -1.2642 -1.3697 -1.1313 9 GLU 9 -1.4314 -.3402 999.9900 -1.0323 -1.5390 -1.0857 .0026 .4354 .2551 -.6508 10 CYS 10 -.2217 999.9900 .1296 999.9900 -1.7809 -.6243 -.0146 .3386 .1914 -.3098 11 SER 11 -2.4175 999.9900 -.7153 999.9900 -.1819 -1.1049 .4056 .5847 .5101 -.4649 12 SER 12 .8651 999.9900 -.7153 999.9900 -.0193 .0435 .4115 .3426 .3713 .1769 13 ASP 13 -3.3417 -.3515 999.9900 999.9900 -.1266 -1.2733 .3864 -.2099 .0386 -.7287 14 SER 14 -.7856 999.9900 -.7153 999.9900 -.5437 -.6815 .0809 .6151 .3925 -.2697 15 LEU 15 -.4416 -1.5832 999.9900 999.9900 .4774 -.5158 .2197 .5910 .4363 -.1473 16 GLN 16 -3.1236 .5350 999.9900 1.3059 -.0576 -.3351 .3209 .4504 .3964 -.0949 17 LEU 17 -.4371 -2.1315 999.9900 999.9900 -2.5031 -1.6906 -2.4260 .2297 -.8769 -1.4536 18 HIS 18 -.6701 .4588 999.9900 999.9900 -.1902 -.1338 -1.2412 .5549 -.1935 -.2176 19 ASN 19 -.6931 -.6268 999.9900 999.9900 -.8850 -.7350 -.0765 .4175 .2116 -.3728 20 VAL 20 .0764 999.9900 .8055 999.9900 .2505 .3775 .3060 .6736 .5204 .4224 21 PHE 21 -.2560 .8308 999.9900 999.9900 -.5721 .0009 .3256 .5570 .4606 .1771 22 VAL 22 -1.1433 999.9900 -.2457 999.9900 -.7002 -.6964 .2570 .6639 .4944 -.2337 23 TYR 23 -3.6999 -2.7782 999.9900 999.9900 .3421 -2.0453 .4492 .2753 .3478 -1.0823 24 GLY 24 -2.9723 999.9900 999.9900 999.9900 .2782 -1.3470 -.2159 .6407 .2600 -.5673 25 SER 25 .8760 999.9900 -.0289 999.9900 -.4586 .1295 .5103 .1533 .3021 .2104 26 PHE 26 -1.4107 -.5318 999.9900 999.9900 -.1944 -.7123 .4307 .4932 .4672 -.2426 27 GLN 27 -.5591 -.0698 999.9900 1.3059 -.7286 -.0129 -.3525 .5188 .1557 .0191 28 ASP 28 -1.4736 -.8657 999.9900 999.9900 .6310 -.5694 .3614 .2857 .3172 -.2122 29 PRO 29 .4698 999.9900 999.9900 999.9900 .6188 .5443 .5829 .4742 .5195 .5365 30 ASP 30 1.3227 -.8657 999.9900 999.9900 .6856 .3809 .6332 .6204 .6258 .4793 31 VAL 31 .3707 999.9900 -1.0788 999.9900 .8960 .0626 .2498 .2467 .2480 .1369 32 ILE 32 1.0115 -.0177 999.9900 999.9900 .2717 .4218 .5123 .5738 .5482 .4703 33 ASN 33 .7786 -.2921 999.9900 999.9900 -.0996 .1290 .1089 .5656 .3753 .2123 34 VAL 34 -.4049 999.9900 .5873 999.9900 -.8010 -.2062 .5996 .6115 .6065 .1185 35 MET 35 1.1168 -2.5481 999.9900 .9587 -1.9874 -.6150 .5788 .5233 .5464 -.2263 36 LEU 36 -3.7702 -3.3760 999.9900 999.9900 -.9806 -2.7089 .0338 -.4235 -.2329 -1.7033 37 ASP 37 -3.3417 -1.3328 999.9900 999.9900 -1.3622 -2.0122 -.2479 .2889 .0653 -1.1991 38 ARG 38 -.5614 .6306 999.9900 .7862 -2.3710 -.1459 -.5978 .0350 -.2287 -.1846 39 THR 39 -.3093 999.9900 -.2947 999.9900 -.2561 -.2867 .3587 .3780 .3699 -.0247 40 PRO 40 .5449 999.9900 999.9900 999.9900 .6931 .6190 .6703 .4995 .5707 .6020 41 GLU 41 -.5578 .7809 999.9900 -1.0323 -1.2865 -.5239 .1196 .5830 .3900 -.2322 42 ILE 42 .2593 .2838 999.9900 999.9900 .4912 .3447 -.1744 .6213 .2898 .2962 43 VAL 43 .0764 999.9900 -1.0788 999.9900 -.3121 -.4381 .4434 .6186 .5456 -.0505 44 SER 44 -.7578 999.9900 .3727 999.9900 .2374 -.0492 .0326 .4883 .2984 .0746 45 ALA 45 -.3857 999.9900 999.9900 999.9900 .7458 .1801 -1.0610 .6234 -.0785 -.0194 46 THR 46 .4909 999.9900 .7650 999.9900 .2056 .4872 -.4721 .5309 .1130 .3041 47 LEU 47 -.7094 .3419 999.9900 999.9900 .3346 -.0110 .4614 .4551 .4577 .1767 48 PRO 48 -.7236 999.9900 999.9900 999.9900 .7618 .0191 .3281 .4526 .4007 .2047 49 GLY 49 .1996 999.9900 999.9900 999.9900 .0351 .1174 .4388 .6735 .5692 .3368 50 PHE 50 .2240 .1357 999.9900 999.9900 .5495 .3031 .3440 .4821 .4245 .3470 51 GLN 51 -.3431 .1268 999.9900 1.3059 .7898 .4698 .4812 .5074 .4965 .4780 52 ARG 52 -.3624 -.2494 999.9900 .1593 .4407 .0295 .3968 .0578 .1990 .0860 53 PHE 53 .1289 .9147 999.9900 999.9900 -.0075 .3454 .4691 .5959 .5431 .4202 54 ARG 54 -.1504 -1.5080 999.9900 .7862 -.0761 -.0324 .0702 .2655 .1842 .0248 55 LEU 55 -3.7702 -1.0719 999.9900 999.9900 -.8739 -1.9053 -.3863 -.3034 -.3379 -1.2811 56 LYS 56 -.3414 1.0637 999.9900 .3240 .5850 .3911 .3615 .6597 .5355 .4252 57 GLY 57 -3.4864 999.9900 999.9900 999.9900 .9364 -1.2750 -.2159 .5686 .2199 -.5493 58 ARG 58 -.5383 -2.0954 999.9900 .6901 -.1565 -.2820 -.1060 .5367 .2689 -.1399 59 LEU 59 -1.3650 .5315 999.9900 999.9900 -2.5031 -1.1122 -.6842 .3821 -.0622 -.7277 60 TYR 60 -.4658 -.3674 999.9900 999.9900 -1.3683 -.7338 -.1014 .0255 -.0274 -.4555 61 PRO 61 -1.9661 999.9900 999.9900 999.9900 -1.3105 -1.6383 .0640 .5053 .3215 -.6768 62 CYS 62 .0613 999.9900 .1296 999.9900 -.3261 -.0450 .2533 .3919 .3342 .1020 63 ILE 63 -.2252 -.0177 999.9900 999.9900 -1.2029 -.4819 -.3112 .4417 .1280 -.2631 64 VAL 64 -.3288 999.9900 -.2457 999.9900 .4426 -.0440 .3536 .2350 .2844 .0913 65 PRO 65 .4011 999.9900 999.9900 999.9900 .8563 .6287 .2944 .4490 .3846 .5002 66 SER 66 .2241 999.9900 .3727 999.9900 .5991 .3986 .0126 .5499 .3260 .3517 67 GLU 67 .8171 .7809 999.9900 -1.0323 .3899 .2389 .4851 .5843 .5430 .3375 68 LYS 68 -2.2985 -1.6955 999.9900 .3240 -.4892 -.7670 -1.0436 -.1749 -.5369 -.7219 69 GLY 69 -.4622 999.9900 999.9900 999.9900 -1.1231 -.7926 -1.7725 .5981 -.4555 -.6899 70 GLU 70 -.6478 -1.6501 999.9900 .3501 -.6780 -.6564 -1.4635 .0802 -.5630 -.6682 71 VAL 71 .5332 999.9900 .5873 999.9900 .6025 .5743 -1.5859 .6280 -.2945 .1530 72 HIS 72 -.7145 -.9211 999.9900 999.9900 -.0263 -.5540 -1.4686 .3792 -.3907 -.5503 73 GLY 73 -1.0990 999.9900 999.9900 999.9900 -.0631 -.5810 -2.4504 .6123 -.7489 -.7500 74 LYS 74 -.3223 -1.4228 999.9900 -.0770 -.2082 -.4215 -1.0188 .3742 -.2062 -.3931 75 VAL 75 .3372 999.9900 .3968 999.9900 -2.2406 -.5022 .5723 .4953 .5274 -.0878 76 LEU 76 -.1775 .8730 999.9900 999.9900 .9730 .5561 -.5852 .1977 -.1285 .2562 77 MET 77 -.1025 -.7184 999.9900 .9587 -.8385 -.1752 .2880 .5658 .4500 .0255 78 GLY 78 -.3145 999.9900 999.9900 999.9900 .8016 .2436 .3359 .6280 .4982 .3628 79 VAL 79 .0482 999.9900 -1.0788 999.9900 .6503 -.1267 .0719 .4753 .3072 .0334 80 THR 80 -.3368 999.9900 -.2947 999.9900 .6695 .0127 -.1206 .0290 -.0333 -.0107 81 SER 81 .9506 999.9900 -.7153 999.9900 .3749 .2034 .4394 .3928 .4122 .2885 82 ASP 82 1.0149 -.5192 999.9900 999.9900 .2628 .2529 .1818 .4717 .3509 .2824 83 GLU 83 .8733 -.2011 999.9900 .3501 -.7952 .0568 .2998 .4930 .4125 .1700 84 LEU 84 1.1349 .5563 999.9900 999.9900 .0933 .5948 .6398 .4776 .5451 .5804 85 GLU 85 .6833 1.1195 999.9900 .3501 -.3984 .4386 .0157 .5900 .3507 .3934 86 ASN 86 1.1272 -1.8756 999.9900 999.9900 .4024 -.1153 .6151 .0800 .3030 .0698 87 LEU 87 1.1349 .8730 999.9900 999.9900 .9565 .9881 .5665 .4274 .4854 .7917 88 ASP 88 1.3227 -.5059 999.9900 999.9900 -.1266 .2301 -.1218 .6113 .3058 .2359 89 ALA 89 .9879 999.9900 999.9900 999.9900 -.0775 .4552 .5037 .6049 .5628 .5048 90 VAL 90 -.1888 999.9900 .9224 999.9900 .1378 .2904 .0709 .5584 .3553 .3001 91 GLU 91 .1025 .4305 999.9900 -1.0323 -1.8950 -.5986 .5776 .5994 .5903 -.2029 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .0351 -.1554 -.1441 .0559 -.0330 -.0998 93 ASN 93 1.3908 .1235 999.9900 999.9900 -.1777 .4456 .4492 .5816 .5264 .4735 94 GLU 94 -1.4314 1.1195 999.9900 -1.0323 .2101 -.2835 .4623 .6172 .5526 -.0091 95 TYR 95 -.2656 .2775 999.9900 999.9900 -.0463 -.0115 .3926 .4384 .4193 .1593 96 GLU 96 -.5239 -.3402 999.9900 -1.0323 .3568 -.3849 .0562 .5094 .3206 -.1624 97 ARG 97 -.8053 .8024 999.9900 .7862 -.3418 .2455 -.8192 .4664 -.0693 .1250 98 VAL 98 -.3637 999.9900 -1.0788 999.9900 .2505 -.3973 -1.1932 .2776 -.3352 -.4215 99 THR 99 -.2319 999.9900 .0483 999.9900 .2932 .0365 -1.1690 .1997 -.3706 -.1720 100 VAL 100 -.3548 999.9900 -.0276 999.9900 .5521 .0566 -.2002 .5918 .2618 .1123 101 GLY 101 -1.2645 999.9900 999.9900 999.9900 .3016 -.4815 -1.0976 .5310 -.1928 -.3824 102 ILE 102 -.4396 -2.1272 999.9900 999.9900 .7045 -.6208 -1.6515 .4570 -.4215 -.6114 103 VAL 103 -.0463 999.9900 .8055 999.9900 .7810 .5134 -.7853 .5131 -.0279 .2536 104 ARG 104 -1.6758 1.1781 999.9900 .1593 .5640 .0770 .2638 .5603 .4368 .1727 105 GLU 105 .0468 1.1195 999.9900 -1.0323 -.1261 .0020 .4745 .1235 .2698 .1010 106 ASP 106 1.0149 -.5889 999.9900 999.9900 .7866 .4042 .5822 -.7221 -.1787 .2145 107 ASN 107 -1.9210 -1.2512 999.9900 999.9900 -.2632 -1.1451 .4425 .5506 .5056 -.4885 108 SER 108 -3.7598 999.9900 -.0289 999.9900 .6931 -1.0318 .5630 -.2623 .0816 -.5590 109 GLU 109 -.8826 -.7281 999.9900 1.1588 .2491 -.0507 .2547 .0335 .1257 .0142 110 LYS 110 -.3038 .1966 999.9900 .4411 -.4892 .0572 -.8762 .1933 -.2523 -.0567 111 MET 111 -.3206 .2906 999.9900 .9587 1.2917 .5551 -.4153 -.2432 -.3149 .2603 112 ALA 112 -.7843 999.9900 999.9900 999.9900 .7458 -.0193 .5158 .6982 .6222 .2939 113 VAL 113 -1.4748 999.9900 -.2457 999.9900 -.1376 -.6194 -.2449 .3540 .1045 -.3498 114 LYS 114 -.4529 1.1488 999.9900 .5131 .1791 .3803 .1469 .5470 .3803 .3708 115 THR 115 -1.0935 999.9900 -.2947 999.9900 .3342 -.3513 .2194 .4793 .3710 -.0711 116 TYR 116 .0500 .4149 999.9900 999.9900 .6556 .3735 .0955 .6389 .4125 .3710 117 MET 117 -.8637 -.2135 999.9900 1.7963 .3104 .2574 .4624 .4721 .4681 .3274 118 TRP 118 .0851 -.0403 999.9900 999.9900 -1.6678 -.5410 .5215 .2241 .3480 -.1754 119 ILE 119 .5785 -.2003 999.9900 999.9900 -.3927 -.0048 .5797 .3761 .4609 .1882 120 ASN 120 .9310 .2165 999.9900 999.9900 .2129 .4535 .5335 .4918 .5091 .4771 121 LYS 121 -3.0472 -.4196 999.9900 -.4035 -1.4057 -1.1359 -.5120 -1.0906 -.8495 -1.0403 122 ALA 122 -2.2093 999.9900 999.9900 999.9900 -.2278 -1.2185 -.5219 .3364 -.0212 -.6556 123 ASP 123 -.9091 -1.4542 999.9900 999.9900 .5733 -.5966 .6412 .5915 .6122 -.1114 124 PRO 124 -1.3449 999.9900 999.9900 999.9900 .2989 -.5230 .4293 .4454 .4387 -.0428 125 ASP 125 -.4109 -1.4542 999.9900 999.9900 .8336 -.3438 .2476 .2174 .2300 -.1133 126 MET 126 -.8300 -2.5481 999.9900 .9587 -.1136 -.6333 .0622 -1.0262 -.5727 -.5828 127 PHE 127 -1.0508 .1164 999.9900 999.9900 .5949 -.1132 -.5923 .3042 -.0693 -.1255 128 GLY 128 -2.1575 999.9900 999.9900 999.9900 .3016 -.9279 -.2559 .5598 .1973 -.3880 129 GLU 129 -.5936 -.3402 999.9900 -1.0323 -1.2865 -.8132 -.2143 .6280 .2770 -.4732 130 TRP 130 -.5246 -3.3859 999.9900 999.9900 .4467 -1.1546 .2989 -.2057 .0045 -.6741 131 ASN 131 -2.0408 -1.3461 999.9900 999.9900 -1.0852 -1.4907 -.5927 -.0773 -.2920 -1.0284 132 PHE 132 .7405 .3397 999.9900 999.9900 .8956 .6586 .5665 .5472 .5552 .6179 133 GLU 133 .8733 .6194 999.9900 -1.0323 .2101 .1676 .6037 .6264 .6169 .3168 134 GLU 134 .8733 -.2267 999.9900 .3501 .4526 .3623 .4078 .5600 .4966 .4028 135 TRP 135 .5979 .2071 999.9900 999.9900 .5918 .4656 .5395 .5877 .5676 .5048 136 LYS 136 1.2214 .7568 999.9900 .5131 -.2082 .5593 .5038 .5570 .5348 .5510 137 ARG 137 .6655 -.0184 999.9900 .1593 -.2445 .1442 .5606 .2340 .3701 .2165 138 LEU 138 .2140 -1.0469 999.9900 999.9900 .1315 -.2338 -.3045 .5798 .2114 -.0852 139 HIS 139 .1408 .9673 999.9900 999.9900 -.6493 .1529 .1459 .5866 .4030 .2383 140 LYS 140 1.2214 .8340 999.9900 .3240 .6805 .6768 .5222 .4939 .5057 .6286 141 LYS 141 -.1232 .4325 999.9900 .3546 -.6710 .0695 .4331 .4930 .4680 .1819 142 LYS 142 .6780 -.7632 999.9900 .7677 -1.4057 .0089 .4230 .5620 .5041 .1471 143 PHE 143 .0766 .8396 999.9900 999.9900 .7193 .5451 .6357 .5842 .6057 .5711 144 ILE 144 .4667 -.0414 999.9900 999.9900 .6382 .3545 .2937 .5565 .4470 .3828 145 GLU 145 .6116 1.2631 999.9900 -1.0323 -1.0906 -.0621 .6135 .3717 .4725 .1228 146 THR 146 1.2375 999.9900 .2916 999.9900 -.1184 .4702 .3852 .4574 .4274 .4507 147 PHE 147 .0766 -.5729 999.9900 999.9900 -.0962 -.1975 .4795 .1163 .2676 .0006 148 LYS 148 .9451 -.2562 999.9900 .3240 .6576 .3989 .2233 .5991 .4425 .4024 149 LYS 149 1.0429 1.1488 999.9900 .9771 -.4103 .7471 .4606 .3955 .4227 .6560 150 ILE 150 1.0067 .8778 999.9900 999.9900 .3195 .7347 .1740 .3389 .2702 .5434 151 MET 151 .6473 -.2135 999.9900 .9587 .0476 .3600 .4328 .3383 .3777 .3685 152 GLU 152 1.0761 .4305 999.9900 -1.0323 .6424 .2792 .6185 .4873 .5420 .3704 153 CYS 153 .8160 999.9900 .8629 999.9900 -.6280 .3503 .5620 .6252 .5989 .4476 154 LYS 154 .3654 1.0637 999.9900 .5761 .8827 .6928 .1944 .2914 .2510 .5642 155 LYS 155 -3.5196 .8596 999.9900 -.0397 -1.4057 -.8290 -.2887 -1.0145 -.7121 -.7784 156 LYS 156 -1.8261 -.2695 999.9900 .4778 -1.0384 -.4357 .1979 .1867 .1914 -.2563 157 PRO 157 -.7236 999.9900 999.9900 999.9900 .2989 -.2124 -.1827 .4907 .2101 -.0292 158 GLN 158 -.3034 -2.6982 999.9900 1.3059 -.5521 -.5619 .0107 .1481 .0908 -.3482 159 GLY 159 -2.9723 999.9900 999.9900 999.9900 .4883 -1.2420 -.1156 .6829 .3280 -.4792 160 GLN 160 -.3854 .6816 999.9900 1.3059 .1963 .4496 .4661 .4707 .4688 .4559 161 GLY 161 -.5849 999.9900 999.9900 999.9900 -.5578 -.5713 .6050 .6219 .6144 .0211 162 ASN 162 -1.5023 .1235 999.9900 999.9900 .5940 -.2616 .2179 .5041 .3849 -.0125 163 ASP 163 -2.2314 -.5889 999.9900 999.9900 .7866 -.6779 .0691 .3940 .2586 -.3141 164 ASP 164 -1.2415 -1.4542 999.9900 999.9900 -.3974 -1.0310 -.5350 .6027 .1287 -.6051 165 ILE 165 -4.2337 -1.0451 999.9900 999.9900 -1.0155 -2.0981 -.3603 .0874 -.0992 -1.3134 166 SER 166 -3.7598 999.9900 .3727 999.9900 -1.3611 -1.5827 .2890 .5189 .4231 -.7881 167 HIS 167 -.3517 .3722 999.9900 999.9900 .8552 .2919 -1.2387 .2578 -.3658 -.0210 168 VAL 168 -1.2071 999.9900 -.5532 999.9900 .8778 -.2942 .0758 .4076 .2693 -.0798 169 LEU 169 -.7510 -2.3037 999.9900 999.9900 .4774 -.8591 -.3578 .3779 .0714 -.5114 170 ARG 170 -1.6758 .8024 999.9900 1.2696 -.4506 .2430 .1709 .6136 .4292 .2857 171 GLU 171 -.5863 -2.8418 999.9900 -1.0323 -1.5390 -1.4999 -.0337 -.6223 -.3770 -1.1092 172 ASP 172 -.5288 -.5192 999.9900 999.9900 .5431 -.1683 .4722 .1404 .2786 .0215 173 GLN 173 999.9900 .1562 999.9900 1.3059 999.9900 .7310 .5088 -.8125 -.2462 .2896 Means: -.5531 -.3116 -.0602 .3331 -.1105 -.2237 .0327 .3537 .2194 -.0665 2.00 refined_20