1 GLY 1 999.9900 999.9900 999.9900 999.9900 .6270 .6270 .2096 .6047 .4071 .4804 2 HIS 2 -.5497 .8055 999.9900 999.9900 -1.6368 -.4603 -.0387 .4986 .2747 -.1842 3 HIS 3 -.9209 -.9211 999.9900 999.9900 -1.6368 -1.1596 -.0240 -.1783 -.1140 -.7362 4 HIS 4 -.5879 -1.3248 999.9900 999.9900 -1.0138 -.9755 .4164 .2476 .3179 -.4525 5 HIS 5 -2.1861 -1.0384 999.9900 999.9900 .5185 -.9020 -.2307 .0688 -.0560 -.5736 6 HIS 6 -1.6168 .8055 999.9900 999.9900 -.3908 -.4007 -.1616 .4232 .1795 -.1881 7 HIS 7 -.9818 .2436 999.9900 999.9900 -1.0138 -.5840 -.1514 .4760 .2146 -.2855 8 LEU 8 -1.6533 .8730 999.9900 999.9900 -1.0998 -.6267 .3135 .0639 .1679 -.3005 9 GLU 9 -1.3222 .8332 999.9900 -1.0323 -.1867 -.4270 -.3518 .1245 -.0740 -.3226 10 CYS 10 -1.0658 999.9900 1.2918 999.9900 .7355 .3205 -.3832 .6089 .1955 .2374 11 SER 11 -.5057 999.9900 -.0289 999.9900 .3088 -.0753 -.1740 .4877 .2120 .0176 12 SER 12 .3042 999.9900 -.0289 999.9900 .3749 .2167 .3031 .4568 .3928 .2820 13 ASP 13 -2.2314 -.4551 999.9900 999.9900 .5431 -.7145 -1.1061 -.3043 -.6384 -.7108 14 SER 14 -1.8383 999.9900 -.0289 999.9900 -.3096 -.7256 .1124 .2045 .1662 -.3720 15 LEU 15 -2.4740 -1.5832 999.9900 999.9900 -2.5031 -2.1868 -1.7409 .3055 -.5471 -1.5991 16 GLN 16 -.3964 -.0698 999.9900 1.3059 .1963 .2590 -2.9374 -.2514 -1.3706 -.3588 17 LEU 17 -.4416 -2.1315 999.9900 999.9900 -.4635 -1.0122 -4.3393 .2796 -1.6449 -1.4193 18 HIS 18 -.5497 .6809 999.9900 999.9900 -1.0138 -.2942 -2.3310 .5234 -.6659 -.5380 19 ASN 19 -1.1452 -.1757 999.9900 999.9900 -.4633 -.5947 -.4943 .0073 -.2017 -.4542 20 VAL 20 .3116 999.9900 .3968 999.9900 .2144 .3076 .0409 .5729 .3512 .3073 21 PHE 21 -.2560 .8308 999.9900 999.9900 -.0962 .1595 -.4211 .4473 .0855 .1010 22 VAL 22 -.9687 999.9900 -.0276 999.9900 -1.8525 -.9496 -.2398 .4804 .1803 -.5216 23 TYR 23 -3.6999 -.7306 999.9900 999.9900 -.1498 -1.5268 .5215 .4301 .4682 -.7257 24 GLY 24 -2.9723 999.9900 999.9900 999.9900 -.6865 -1.8294 .0952 .5125 .3270 -.7628 25 SER 25 .8349 999.9900 .3727 999.9900 -1.9795 -.2573 .5730 .4240 .4861 .0450 26 PHE 26 -1.1107 -.1815 999.9900 999.9900 .2172 -.3583 .5679 .4527 .5007 -.0109 27 GLN 27 -.5591 .6267 999.9900 1.3059 .5636 .4843 .2735 .4425 .3721 .4422 28 ASP 28 -.4836 -.5059 999.9900 999.9900 .5733 -.1387 .5489 .4656 .5003 .1197 29 PRO 29 .4698 999.9900 999.9900 999.9900 -.5244 -.0273 .5068 .6407 .5849 .2732 30 ASP 30 1.3227 -.5059 999.9900 999.9900 .2628 .3599 .5865 .6371 .6160 .4606 31 VAL 31 .3707 999.9900 .1416 999.9900 .7810 .4311 .5011 .4298 .4595 .4448 32 ILE 32 1.0115 -.0177 999.9900 999.9900 -.1449 .2830 .5522 .5690 .5620 .3940 33 ASN 33 .7786 -.2921 999.9900 999.9900 .4442 .3102 .3823 .5563 .4838 .3739 34 VAL 34 -.4049 999.9900 .3968 999.9900 -1.5772 -.5284 .5287 .6877 .6214 -.0738 35 MET 35 1.1168 -2.0676 999.9900 .9587 .9122 .2300 .5495 .4340 .4821 .3173 36 LEU 36 -3.0384 -1.9980 999.9900 999.9900 -.3368 -1.7911 -.2469 -1.5460 -1.0047 -1.4332 37 ASP 37 -3.3417 -.7325 999.9900 999.9900 -.1266 -1.4003 .3493 .5882 .4886 -.6527 38 ARG 38 -.2684 .1080 999.9900 .9503 .2983 .4077 -.3680 .4564 .1129 .3038 39 THR 39 .0164 999.9900 -.2947 999.9900 -.6102 -.2962 .2088 .5319 .3973 -.0296 40 PRO 40 .5449 999.9900 999.9900 999.9900 -.1050 .2199 .6035 .5517 .5733 .3988 41 GLU 41 -.5578 -.2267 999.9900 -1.0323 -.6780 -.6237 -.5486 .6323 .1402 -.4019 42 ILE 42 .2593 .2838 999.9900 999.9900 -.4906 .0175 -1.1709 .6165 -.1282 -.1004 43 VAL 43 .0764 999.9900 -1.0788 999.9900 .2853 -.2390 -1.2466 .5341 -.2079 -.2859 44 SER 44 -.2806 999.9900 -.7153 999.9900 .1597 -.2787 -1.0914 .5087 -.1580 -.2838 45 ALA 45 -.5509 999.9900 999.9900 999.9900 .7881 .1186 -1.6335 .6393 -.3077 -.1893 46 THR 46 .4909 999.9900 1.6096 999.9900 .2056 .7687 -.6499 .5375 .0428 .4388 47 LEU 47 -.8349 .1629 999.9900 999.9900 .7753 .0344 .2990 .5124 .4235 .1829 48 PRO 48 -1.9661 999.9900 999.9900 999.9900 .5793 -.6934 -.1284 .6241 .3106 -.2228 49 GLY 49 .1123 999.9900 999.9900 999.9900 .6270 .3696 .3152 .6672 .5107 .4304 50 PHE 50 .2240 .5510 999.9900 999.9900 .5949 .4566 -.4658 .4256 .0542 .2659 51 GLN 51 -.3854 .1268 999.9900 1.3059 .9038 .4878 -.3957 .5580 .1606 .3522 52 ARG 52 -.5383 .8024 999.9900 .1593 -.5739 .0018 -1.5980 .3483 -.4627 -.1773 53 PHE 53 -1.0508 .1357 999.9900 999.9900 -1.2178 -.7110 -1.4623 .0759 -.5650 -.7039 54 ARG 54 -.3796 .0043 999.9900 .9503 -.8847 .1281 .1939 -.0645 .0432 .1100 55 LEU 55 -3.7702 -2.4128 999.9900 999.9900 -1.8015 -2.6615 -.6466 -.5828 -.6094 -1.8428 56 LYS 56 -1.0587 -1.0359 999.9900 .1731 -.3378 -.4172 .0154 .5369 .3196 -.2191 57 GLY 57 -2.9723 999.9900 999.9900 999.9900 -1.2432 -2.1077 .4052 .4397 .4244 -.8426 58 ARG 58 -.5979 -2.8571 999.9900 .6901 -1.7309 -.7612 .0889 .5593 .3633 -.4511 59 LEU 59 -.7230 -.0082 999.9900 999.9900 -.9806 -.5706 .5003 .1663 .3055 -.2090 60 TYR 60 -1.0108 .2608 999.9900 999.9900 -.5629 -.4376 .3848 -.2667 .0048 -.2390 61 PRO 61 -2.8996 999.9900 999.9900 999.9900 -2.3298 -2.6147 -.1229 .2692 .1058 -1.2708 62 CYS 62 -.9926 999.9900 .1296 999.9900 .2612 -.2006 .4392 .3659 .3965 .0407 63 ILE 63 -.2252 -.0177 999.9900 999.9900 -1.4322 -.5584 .1794 .3324 .2687 -.2327 64 VAL 64 -.3288 999.9900 .6672 999.9900 .6959 .3448 .1647 .0554 .1009 .2509 65 PRO 65 -2.2783 999.9900 999.9900 999.9900 .2989 -.9897 .3534 .3791 .3684 -.3117 66 SER 66 -1.2119 999.9900 .3727 999.9900 -.6377 -.4923 .3616 .4423 .4087 -.1346 67 GLU 67 .4426 1.1195 999.9900 -1.0323 .5923 .2805 .3587 .6091 .5048 .3483 68 LYS 68 -.9103 -2.1617 999.9900 .1140 .1791 -.5330 .1525 .5980 .4124 -.2735 69 GLY 69 -1.4300 999.9900 999.9900 999.9900 .4883 -.4708 .1982 .6716 .4612 -.0180 70 GLU 70 -1.2298 -.9977 999.9900 -1.0323 .5923 -.6669 .0252 .3465 .2126 -.3827 71 VAL 71 .3894 999.9900 .8662 999.9900 -.8010 .1515 .3476 .5679 .4761 .2740 72 HIS 72 -.4783 -1.5062 999.9900 999.9900 -1.6368 -1.2071 -.4488 .1981 -.0714 -.7744 73 GLY 73 -1.2645 999.9900 999.9900 999.9900 -.9224 -1.0935 -.4622 .6994 .1831 -.4874 74 LYS 74 -.2799 .0031 999.9900 .8416 -.8987 .1015 .0104 .6547 .3863 .1675 75 VAL 75 .5332 999.9900 .7395 999.9900 .5776 .6168 .4310 .6185 .5404 .5799 76 LEU 76 -.7094 .8730 999.9900 999.9900 .2381 .1339 .1219 .4615 .3200 .1970 77 MET 77 -.9371 .3567 999.9900 .9587 .7725 .2877 -.8249 .2589 -.1927 .0975 78 GLY 78 1.0529 999.9900 999.9900 999.9900 .2782 .6656 .5246 .6108 .5725 .6166 79 VAL 79 -.3682 999.9900 -1.0788 999.9900 -1.0415 -.8295 .2887 .2701 .2779 -.3859 80 THR 80 -.1608 999.9900 .7650 999.9900 .9813 .5285 .4969 .5234 .5124 .5211 81 SER 81 1.0911 999.9900 -.7153 999.9900 .5991 .3250 .5854 .6464 .6210 .4413 82 ASP 82 1.3227 -.7152 999.9900 999.9900 .6026 .4034 -.5929 .6132 .1107 .2461 83 GLU 83 .0765 1.0525 999.9900 .3501 -.1261 .3382 .1759 .2958 .2459 .3041 84 LEU 84 .9913 .5563 999.9900 999.9900 .5293 .6923 .4329 .3276 .3715 .5675 85 GLU 85 .8733 -.3402 999.9900 -1.0323 -.1261 -.1563 .3148 .4343 .3845 .0206 86 ASN 86 1.1272 -1.0869 999.9900 999.9900 .3587 .1330 .4018 .4118 .4076 .2425 87 LEU 87 1.1349 .8730 999.9900 999.9900 .7949 .9343 .4590 .4692 .4650 .7462 88 ASP 88 1.1285 -.7325 999.9900 999.9900 -1.3622 -.3221 .2756 .3145 .2983 -.0752 89 ALA 89 -.5981 999.9900 999.9900 999.9900 -1.3426 -.9703 .3806 .5849 .4998 -.2438 90 VAL 90 -.1888 999.9900 -1.0788 999.9900 -.3121 -.5265 .0051 -.0909 -.0509 -.3331 91 GLU 91 .0765 1.0486 999.9900 -1.0323 -.4821 -.0973 .2959 -.0333 .1039 -.0211 92 GLY 92 -.3460 999.9900 999.9900 999.9900 -.5578 -.4519 .3028 -.0956 .0814 -.1742 93 ASN 93 .0279 .7281 999.9900 999.9900 .4442 .4001 .6178 .3154 .4414 .4267 94 GLU 94 -1.0629 .6231 999.9900 -1.0323 -1.0906 -.6407 .4860 .5450 .5204 -.2553 95 TYR 95 -.2656 .2322 999.9900 999.9900 .4594 .1420 .2985 .5028 .4176 .2455 96 GLU 96 -.5239 .7809 999.9900 -1.0323 -.6780 -.3633 .1849 .5515 .3987 -.1195 97 ARG 97 -.4945 .7238 999.9900 .1593 .4407 .1977 -.8290 .4900 -.0596 .0928 98 VAL 98 -.3637 999.9900 .1416 999.9900 .6503 .1428 -.5319 .3250 -.0321 .0443 99 THR 99 -.2319 999.9900 -.8810 999.9900 .0022 -.3702 -.2686 .4593 .1560 -.1840 100 VAL 100 -.0523 999.9900 .1416 999.9900 .5258 .2051 .2348 .6712 .4894 .3042 101 GLY 101 -1.5840 999.9900 999.9900 999.9900 .8897 -.3472 -.1408 .6392 .2926 -.0490 102 ILE 102 -.7094 -2.1272 999.9900 999.9900 .3195 -.8390 -.5697 .4921 .0497 -.5189 103 VAL 103 .3894 999.9900 -.0276 999.9900 -.0858 .0920 -.2579 .4842 .1750 .1005 104 ARG 104 -.4636 .8024 999.9900 1.2696 .3956 .6547 .3406 .2325 .2775 .5495 105 GLU 105 .8733 .5701 999.9900 -1.0323 -.4821 -.0178 .5917 .5035 .5403 .1707 106 ASP 106 .3270 -.7868 999.9900 999.9900 -2.9873 -1.1490 .0119 .1372 .0850 -.6596 107 ASN 107 -.6706 -2.3357 999.9900 999.9900 -1.3432 -1.4499 -.3461 -1.0880 -.7789 -1.1567 108 SER 108 -1.7828 999.9900 -.0289 999.9900 .7151 -.3655 -.2537 .3987 .1269 -.1903 109 GLU 109 -.5936 -.1645 999.9900 -1.0323 .7127 -.2694 -1.4263 .6346 -.2241 -.3116 110 LYS 110 -.3286 .1550 999.9900 1.0898 .1791 .4370 -.8166 .5844 .0007 .2790 111 MET 111 -.5247 .8830 999.9900 .9587 .6113 .4821 -3.7845 -.4622 -1.8465 -.3864 112 ALA 112 -1.1448 999.9900 999.9900 999.9900 -.1879 -.6663 -.8793 .5396 -.0516 -.4181 113 VAL 113 -1.2342 999.9900 .1416 999.9900 -.0858 -.3928 -.5065 .6652 .1770 -.2039 114 LYS 114 -.3811 .2165 999.9900 -.0770 -.3378 -.1313 -.1350 .3049 .1216 -.0695 115 THR 115 -.8088 999.9900 -.8810 999.9900 .3342 -.4519 -.1274 .4308 .1982 -.2104 116 TYR 116 .0214 .4149 999.9900 999.9900 .8158 .4174 -.4511 .6001 .1621 .2802 117 MET 117 -.9371 -.2135 999.9900 .9587 .4206 .0572 -.0424 .3020 .1585 .0814 118 TRP 118 -.1712 -.0403 999.9900 999.9900 -1.6678 -.6264 -.0148 .4886 .2788 -.2811 119 ILE 119 1.0115 .4983 999.9900 999.9900 .4912 .6670 .6080 .5285 .5617 .6275 120 ASN 120 -.8722 .2165 999.9900 999.9900 -.7214 -.4590 -.4605 .0759 -.1476 -.3524 121 LYS 121 -.5504 -.4196 999.9900 -.0770 -.3378 -.2924 .4327 .3691 .3956 -.0943 122 ALA 122 -1.2072 999.9900 999.9900 999.9900 .6708 -.2682 .6237 .6627 .6465 .1875 123 ASP 123 -.2149 -1.3328 999.9900 999.9900 .0375 -.5034 .4315 .1393 .2610 -.1879 124 PRO 124 -3.5209 999.9900 999.9900 999.9900 -1.0436 -2.2822 .3813 .4037 .3944 -.9449 125 ASP 125 -1.6875 -2.4630 999.9900 999.9900 -.1878 -1.4461 .6313 .1727 .3638 -.7069 126 MET 126 -.9371 -2.5481 999.9900 .9587 .5203 -.5016 .0819 -.1454 -.0507 -.3450 127 PHE 127 -3.6149 .9147 999.9900 999.9900 .2172 -.8276 .0287 .3499 .2161 -.4209 128 GLY 128 -1.0699 999.9900 999.9900 999.9900 -.7584 -.9142 -1.2484 .1501 -.4714 -.7317 129 GLU 129 -.4325 -.1887 999.9900 -1.0323 .6424 -.2528 .2529 .5446 .4230 -.0356 130 TRP 130 -.6924 -3.3859 999.9900 999.9900 .4467 -1.2105 .3828 .3534 .3656 -.5791 131 ASN 131 -1.9210 -.3564 999.9900 999.9900 -1.3432 -1.2069 -.2950 -.3442 -.3237 -.8520 132 PHE 132 .7405 .9147 999.9900 999.9900 .5949 .7501 .4576 .2735 .3502 .5963 133 GLU 133 .6833 1.1195 999.9900 -1.0323 -1.2865 -.1290 .2754 .5704 .4475 .0550 134 GLU 134 1.0761 .4305 999.9900 -1.0323 -.1261 .0870 .5750 .5691 .5716 .2487 135 TRP 135 .8412 -.5700 999.9900 999.9900 -.1614 .0366 .5657 .5237 .5412 .2399 136 LYS 136 .7090 .1761 999.9900 .2495 .0060 .2780 .4499 .6017 .5384 .3488 137 ARG 137 .9011 .5439 999.9900 .1593 .5640 .4655 .3868 .4958 .4504 .4586 138 LEU 138 -.2311 -1.5832 999.9900 999.9900 .5787 -.4119 .0418 .5208 .3212 -.1346 139 HIS 139 .3273 -.0777 999.9900 999.9900 -1.6368 -.4624 .0446 .2925 .1893 -.2100 140 LYS 140 .2805 .8596 999.9900 -.4035 .3573 .1381 .4412 .1853 .2919 .1881 141 LYS 141 .7090 1.2989 999.9900 .3240 .8827 .7077 .5105 .5040 .5067 .6504 142 LYS 142 1.2214 -.2178 999.9900 -.0397 -.6710 .0506 -.2869 .1848 -.0118 .0216 143 PHE 143 .0766 .0348 999.9900 999.9900 .1482 .0865 .2285 -.1301 .0193 .0716 144 ILE 144 .4667 -.0177 999.9900 999.9900 -2.1444 -.5651 .2405 .3395 .2982 -.2231 145 GLU 145 .1702 .8793 999.9900 -1.0323 .2491 .0666 .1721 .3774 .2919 .1360 146 THR 146 .7717 999.9900 -.8810 999.9900 .1092 .0000 .3737 .3880 .3821 .1523 147 PHE 147 .6090 .3498 999.9900 999.9900 -.4285 .1768 .1699 .2998 .2457 .2000 148 LYS 148 1.0429 1.1488 999.9900 -.4035 -.3378 .2094 .5267 .4848 .5023 .2941 149 LYS 149 .8536 -.8217 999.9900 1.2950 -.4892 .4265 .2741 .3562 .3220 .3947 150 ILE 150 1.0115 .8778 999.9900 999.9900 -.1449 .5815 .5078 .4714 .4865 .5447 151 MET 151 1.1168 .8879 999.9900 .9587 .9122 .9689 .6417 .6041 .6198 .8536 152 GLU 152 .8733 -1.0407 999.9900 -1.0323 -.3984 -.3995 .3867 -1.0350 -.4427 -.3744 153 CYS 153 .8160 999.9900 .1296 999.9900 .5249 .4902 .6725 .6736 .6731 .5633 154 LYS 154 .6751 .2165 999.9900 .3546 .6576 .4517 .6262 .5990 .6104 .4977 155 LYS 155 -3.5196 .7597 999.9900 .5131 .5595 -.2348 .4889 .5397 .5185 -.0208 156 LYS 156 -1.1163 1.1188 999.9900 .4778 -2.0338 -.2151 .4427 .0504 .2139 -.0832 157 PRO 157 -3.5209 999.9900 999.9900 999.9900 -1.0436 -2.2822 -.0296 .3316 .1811 -1.0656 158 GLN 158 -1.2769 .5350 999.9900 1.3059 -1.2230 -.1648 .0275 .1762 .1143 -.0759 159 GLY 159 -1.3851 999.9900 999.9900 999.9900 -.2133 -.7992 -.3074 .5070 .1450 -.3497 160 GLN 160 -1.1624 .6267 999.9900 1.3059 .0346 .2012 -.0014 .6093 .3549 .2355 161 GLY 161 -.5278 999.9900 999.9900 999.9900 -.9224 -.7251 -1.0483 .2553 -.3241 -.5608 162 ASN 162 -.1102 1.0524 999.9900 999.9900 .5940 .5121 .0550 .3253 .2127 .3833 163 ASP 163 -1.2751 -.2599 999.9900 999.9900 .8104 -.2415 .3962 -.1093 .1013 -.0875 164 ASP 164 -3.3417 -.5192 999.9900 999.9900 .6310 -1.0766 -.2604 .4830 .1733 -.6015 165 ILE 165 -1.3847 -1.0451 999.9900 999.9900 -.3927 -.9408 .0692 .3788 .2498 -.4749 166 SER 166 -3.7598 999.9900 -.0289 999.9900 .3425 -1.1487 .5762 .2620 .3929 -.5216 167 HIS 167 -.4447 -.2881 999.9900 999.9900 -.6493 -.4607 .2901 .4114 .3608 -.1361 168 VAL 168 .3116 999.9900 -.0276 999.9900 .5258 .2700 -.4372 .2187 -.0546 .1183 169 LEU 169 -1.8830 .8710 999.9900 999.9900 .2381 -.2579 .0679 .6275 .3943 -.0157 170 ARG 170 -.9903 .7735 999.9900 .1593 .6379 .1479 -.0674 .6105 .3281 .1833 171 GLU 171 -.5936 -.2267 999.9900 -1.0323 .4526 -.3500 -.3289 .5086 .1596 -.2034 172 ASP 172 -.5058 -2.4630 999.9900 999.9900 .7118 -.7523 -.5177 .1625 -.1209 -.5224 173 GLN 173 999.9900 .4660 999.9900 1.3059 999.9900 .8859 .1515 .1518 .1517 .5188 Means: -.5365 -.1419 .0143 .2037 -.1667 -.2135 -.0525 .3525 .1831 -.0755 2.00 refined_8