1 GLU 1 999.9900 -.2011 999.9900 -1.0323 .3899 -.2812 .3346 .4864 .4174 -.0045 2 ALA 2 -2.2093 999.9900 999.9900 999.9900 .2428 -.9833 .6059 .5138 .5522 -.2117 3 GLU 3 -3.2255 -.3402 999.9900 -1.0323 .3568 -1.0603 .1838 -.6262 -.2887 -.7806 4 VAL 4 -.3161 999.9900 -1.0788 999.9900 -.5257 -.6402 -1.5113 .1180 -.5608 -.6628 5 HIS 5 -3.0884 -.7214 999.9900 999.9900 .7352 -1.0248 .1792 .4008 .3084 -.4989 6 ASN 6 -1.5023 -1.0148 999.9900 999.9900 -1.3432 -1.2868 -.4118 .5458 .1468 -.7453 7 GLN 7 -2.2003 1.0195 999.9900 1.3059 .2680 .0983 -.6415 -.5085 -.5639 -.1261 8 LEU 8 -.0411 -1.4996 999.9900 999.9900 -1.3910 -.9772 -1.5225 -.4346 -.8879 -.9778 9 GLU 9 -.4325 1.1195 999.9900 .3501 .0814 .2796 -1.9110 .5619 -.4684 -.0384 10 ILE 10 -.1535 .6227 999.9900 999.9900 -2.1444 -.5584 -.5834 .6076 .1114 -.3302 11 LYS 11 -.3414 -.0337 999.9900 .9771 -1.2036 .0751 -1.7636 -.1794 -.8395 -.2239 12 PHE 12 .1097 .9147 999.9900 999.9900 -.3041 .2401 .3095 .5694 .4611 .3198 13 ARG 13 -.4439 .9821 999.9900 .5548 .7064 .4708 -.3221 .3440 .0665 .3394 14 LEU 14 -1.4412 -1.6805 999.9900 999.9900 .7139 -.8026 .4351 .6012 .5320 -.2743 15 THR 15 .3736 999.9900 -.8810 999.9900 .8957 .1294 .3116 .4413 .3873 .2282 16 ASP 16 .1806 -.2599 999.9900 999.9900 .8336 .2514 .5337 .5424 .5388 .3661 17 GLY 17 1.1139 999.9900 999.9900 999.9900 .2782 .6961 -.1593 .6771 .3053 .4775 18 SER 18 .1093 999.9900 -.7153 999.9900 .3088 -.0991 -.1691 .1602 .0230 -.0612 19 ASP 19 -.9954 -.8253 999.9900 999.9900 .5431 -.4258 -.7264 .4877 -.0182 -.3032 20 ILE 20 -.4035 .6227 999.9900 999.9900 .9338 .3844 .3784 .2252 .2890 .3513 21 GLY 21 -1.3851 999.9900 999.9900 999.9900 -.2990 -.8420 .5804 .5356 .5555 -.1420 22 PRO 22 .6201 999.9900 999.9900 999.9900 -.1935 .2133 -.0204 .1603 .0850 .1416 23 LYS 23 -.3414 .7114 999.9900 .2495 .4783 .2695 .2845 -.0626 .0820 .2242 24 ALA 24 -1.0292 999.9900 999.9900 999.9900 .8152 -.1070 .3845 .6834 .5589 .2135 25 PHE 25 .2013 .0765 999.9900 999.9900 -2.2412 -.6544 .0423 -.3038 -.1596 -.4450 26 PRO 26 .3744 999.9900 999.9900 999.9900 .9143 .6443 .1074 .2144 .1698 .4026 27 ASP 27 .9343 -.3095 999.9900 999.9900 .9215 .5154 .4851 .3754 .4211 .4814 28 ALA 28 -1.9992 999.9900 999.9900 999.9900 .6708 -.6642 .5132 .5830 .5539 -.0580 29 THR 29 -.2237 999.9900 -.8810 999.9900 .4476 -.2190 .0037 .5531 .3242 -.0201 30 THR 30 -.4781 999.9900 .4804 999.9900 -1.0006 -.3328 .3625 .6843 .5503 .0097 31 VAL 31 .5660 999.9900 1.0696 999.9900 .1378 .5911 .4890 .5525 .5261 .5630 32 SER 32 .9076 999.9900 -.7153 999.9900 .5215 .2379 .2855 .5975 .4675 .3193 33 ALA 33 .8001 999.9900 999.9900 999.9900 -.4068 .1966 .6026 .6906 .6539 .4216 34 LEU 34 .9913 .3419 999.9900 999.9900 .9565 .7632 -.0886 -.0424 -.0616 .4317 35 LYS 35 .8536 1.1488 999.9900 .4411 -1.4057 .2958 -.1510 .2015 .0546 .2185 36 GLU 36 .8604 .6194 999.9900 -1.0323 .6424 .2725 .4494 .6484 .5655 .3646 37 THR 37 .7219 999.9900 .4804 999.9900 .5490 .5838 -.0895 .5474 .2820 .4418 38 VAL 38 1.0462 999.9900 -.5532 999.9900 .6959 .3963 -.0003 .5136 .2994 .3404 39 ILE 39 .4667 .8778 999.9900 999.9900 .8537 .7327 .3007 .5299 .4344 .6058 40 SER 40 .8651 999.9900 .3727 999.9900 .7781 .6720 .5145 .6214 .5769 .6304 41 GLU 41 -.1289 .4305 999.9900 -1.0323 .5923 -.0346 .2970 .5744 .4588 .1222 42 TRP 42 -.2197 .2071 999.9900 999.9900 .9378 .3084 .5902 .0337 .2656 .3098 43 PRO 43 -.0828 999.9900 999.9900 999.9900 .3519 .1346 .4920 .6084 .5599 .3424 44 ARG 44 .2784 -2.8571 999.9900 .1593 .4837 -.3553 .3350 .3200 .3263 -.1602 45 GLU 45 -.4919 .7809 999.9900 -1.0323 .0339 -.1774 .2297 .4526 .3597 -.0045 46 LYS 46 -2.7709 -.2970 999.9900 1.3036 -.8987 -.2719 .1308 .5952 .4017 -.0905 47 GLU 47 -.5936 -.4402 999.9900 -1.0323 -.6780 -.6860 -.3402 .5368 .1714 -.4246 48 ASN 48 -.2390 -.4258 999.9900 999.9900 .4840 -.0602 .0629 .4474 .2872 .0659 49 GLY 49 -.7504 999.9900 999.9900 999.9900 .8897 .0696 -.2058 .6038 .2439 .1343 50 PRO 50 -.2966 999.9900 999.9900 999.9900 -.6674 -.4820 .5556 .2563 .3810 -.0380 51 LYS 51 -2.1024 -1.0793 999.9900 .5368 .4783 -.3259 .4710 .2289 .3297 -.1328 52 THR 52 -.1311 999.9900 -.8810 999.9900 -2.0584 -1.0235 .4136 -.0796 .1259 -.5473 53 VAL 53 .1911 999.9900 -1.0788 999.9900 -.1376 -.3417 .0826 -.5731 -.2999 -.3032 54 LYS 54 .0670 .8596 999.9900 .1731 .1791 .2904 .4766 .4860 .4821 .3449 55 GLU 55 -.6726 -1.3104 999.9900 -1.0323 -1.2865 -1.0754 .2631 -.4995 -.1817 -.7563 56 VAL 56 .2313 999.9900 -1.0788 999.9900 -.6089 -.4855 .0038 .3175 .1868 -.2270 57 LYS 57 -.2858 1.1488 999.9900 .4996 -.4103 .2904 .2260 .6474 .4718 .3322 58 LEU 58 -.0792 -1.6462 999.9900 999.9900 .4774 -.4160 -.2057 .5036 .2081 -.1900 59 ILE 59 .3059 -.0236 999.9900 999.9900 -.3033 -.0070 .1084 .5298 .3542 .1234 60 SER 60 -.4057 999.9900 -.7153 999.9900 .7151 -.1353 .1014 .3552 .2495 .0101 61 ALA 61 -2.2093 999.9900 999.9900 999.9900 .6550 -.7771 .1377 .4509 .3204 -.2414 62 GLY 62 .3894 999.9900 999.9900 999.9900 .6890 .5392 .4199 .6891 .5694 .5469 63 LYS 63 -.2023 -.2695 999.9900 .3546 .0060 .0487 .5700 .6407 .6112 .2077 64 VAL 64 -.7565 999.9900 .3968 999.9900 .5258 .0554 .2451 .5859 .4439 .1994 65 LEU 65 -.3299 .8730 999.9900 999.9900 .7949 .4460 .2271 .5833 .4349 .4297 66 GLU 66 -.5578 -1.4588 999.9900 -1.0323 -1.5390 -1.1470 .3479 -.0625 .1085 -.7171 67 ASN 67 -1.0675 1.0524 999.9900 999.9900 -.4633 -.1595 -.0487 -.0935 -.0748 -.1241 68 SER 68 .4341 999.9900 -.7153 999.9900 .3425 .0204 .1667 .6436 .4449 .1743 69 LYS 69 -1.3537 -.2562 999.9900 1.0544 -.4892 .0019 -1.5471 .5984 -.2956 -.1342 70 THR 70 .0347 999.9900 -.8810 999.9900 .6695 -.0589 -1.6772 .2927 -.5281 -.3123 71 VAL 71 .8065 999.9900 .4980 999.9900 .7810 .6952 .4409 .5177 .4857 .6088 72 LYS 72 .7090 .8340 999.9900 1.1353 .6340 .8895 .6307 .3513 .4678 .7757 73 ASP 73 .9921 -.4551 999.9900 999.9900 -.7687 -.0772 .0294 .1990 .1283 -.0007 74 TYR 74 .7907 -2.1671 999.9900 999.9900 .4594 -.3056 .2304 .6405 .4696 -.0092 75 ARG 75 -.5052 .6306 999.9900 .1593 -.2445 .0399 -1.0028 .5531 -.0952 -.0357 76 SER 76 -.3484 999.9900 -.7153 999.9900 .6931 -.1235 -.0828 .2488 .1107 -.0409 77 PRO 77 -2.2783 999.9900 999.9900 999.9900 -.6674 -1.4729 -.5102 .3128 -.0302 -.7858 78 VAL 78 -2.4903 999.9900 -1.0788 999.9900 .6503 -.9729 -.8439 .4128 -.1108 -.6700 79 SER 79 -1.4442 999.9900 -.0289 999.9900 -.0703 -.5144 .2742 .6001 .4643 -.1338 80 ASN 80 -.4928 .2165 999.9900 999.9900 .5588 .0942 .1418 .5679 .3904 .1984 81 LEU 81 -1.6533 .8730 999.9900 999.9900 .6258 -.0515 -2.0493 .1309 -.7775 -.4146 82 ALA 82 -1.7824 999.9900 999.9900 999.9900 .4012 -.6906 -1.7073 .3277 -.5202 -.6902 83 GLY 83 -.9889 999.9900 999.9900 999.9900 .2782 -.3553 .4084 .5980 .5138 .0739 84 ALA 84 -1.1160 999.9900 999.9900 999.9900 .6390 -.2385 .0239 .6856 .4099 .0581 85 VAL 85 .3372 999.9900 .8055 999.9900 .8960 .6796 -.8874 .6118 -.0129 .3526 86 THR 86 .4548 999.9900 .0483 999.9900 .6695 .3909 -.3733 .3322 .0383 .2263 87 THR 87 .4874 999.9900 1.0667 999.9900 .6695 .7412 .2958 .5987 .4725 .6236 88 MET 88 -.1902 1.0862 999.9900 2.2863 -.8385 .5859 .4890 .3145 .3872 .5245 89 HIS 89 -.2681 -.7214 999.9900 999.9900 1.0097 .0067 .2392 .6196 .4611 .1758 90 VAL 90 .3116 999.9900 .1416 999.9900 .4426 .2986 -1.4966 .4178 -.3799 -.0366 91 ILE 91 .2768 -1.6252 999.9900 999.9900 -1.0155 -.7880 -1.1862 .2396 -.3545 -.6621 92 ILE 92 -.0022 -1.6252 999.9900 999.9900 -1.2029 -.9434 -1.0210 .6361 -.0543 -.6430 93 GLN 93 -.5591 .6816 999.9900 3.6599 .1188 .9753 -1.1928 .2391 -.3575 .4912 94 ALA 94 -1.2072 999.9900 999.9900 999.9900 .3365 -.4353 .5297 .6424 .5954 .0754 95 PRO 95 -1.2691 999.9900 999.9900 999.9900 .4496 -.4097 .2880 .6603 .5052 .0322 96 VAL 96 -4.3409 999.9900 -1.0788 999.9900 -.3121 -1.9106 -.2371 -.2791 -.2616 -1.2496 97 THR 97 -.8586 999.9900 -.8810 999.9900 -1.0006 -.9134 -1.1176 -.3778 -.6861 -.8471 98 GLU 98 -2.0601 -.1645 999.9900 -1.0323 -.4821 -.9348 .4526 .4939 .4767 -.4654 99 LYS 99 -1.7715 .1550 999.9900 .1731 .5850 -.1371 -.6207 .3942 -.0286 -.1303 100 GLU 100 -3.2255 -.8834 999.9900 .3501 .6424 -.7791 -.0237 .1026 .0500 -.5063 101 LYS 101 999.9900 -.2695 999.9900 -.4035 999.9900 -.3589 .0466 -.3283 -.1676 -.2716 Means: -.4812 -.1086 -.3184 .3045 .0892 -.1228 -.0856 .3549 .1707 -.0232 2.00 refined_3