1 GLY 1 999.9900 999.9900 999.9900 999.9900 .8277 .8277 .3105 .6139 .4622 .5840 2 HIS 2 -.5132 .4861 999.9900 999.9900 -.3908 -.1393 .3150 .6152 .4901 .1025 3 HIS 3 -1.7665 -.3484 999.9900 999.9900 .5185 -.5322 .1033 .2039 .1620 -.2579 4 HIS 4 -.9818 .2436 999.9900 999.9900 -.6493 -.4625 -.0938 .3644 .1735 -.2234 5 HIS 5 -.5879 -.8163 999.9900 999.9900 .2322 -.3907 -.3710 .5123 .1443 -.2061 6 HIS 6 -.5497 -.9211 999.9900 999.9900 .4328 -.3460 -.2423 .5571 .2240 -.1447 7 HIS 7 -.9818 -.4813 999.9900 999.9900 .3381 -.3750 .4806 .4228 .4469 -.0443 8 LEU 8 -2.1150 .8730 999.9900 999.9900 -.6084 -.6168 -.0921 .5236 .2671 -.2838 9 GLU 9 -2.5676 -2.8418 999.9900 -1.0323 -.1867 -1.6571 -.6455 .1336 -.1910 -1.1901 10 CYS 10 -.1941 999.9900 .1296 999.9900 .5249 .1535 .1439 .6811 .4572 .2571 11 SER 11 .6370 999.9900 .3727 999.9900 .0290 .3462 .5516 .4938 .5179 .4168 12 SER 12 .2458 999.9900 -.7153 999.9900 -.1244 -.1980 .1429 .4159 .3022 -.0070 13 ASP 13 -3.3417 -.4551 999.9900 999.9900 .7118 -1.0283 .1743 -.0200 .0610 -.5861 14 SER 14 -2.3021 999.9900 -.7153 999.9900 .3749 -.8808 .6245 .5515 .5819 -.2933 15 LEU 15 -.9215 -2.1315 999.9900 999.9900 .6926 -.7868 -.3489 .5774 .1915 -.4264 16 GLN 16 -.6340 -.0698 999.9900 1.3059 -1.2230 -.1553 -.5637 .6011 .1158 -.0973 17 LEU 17 -.4371 -2.1315 999.9900 999.9900 -2.5031 -1.6906 -3.0321 .3495 -1.0595 -1.5508 18 HIS 18 -.6701 .0128 999.9900 999.9900 .5185 -.0463 -1.0435 .5142 -.1348 -.1336 19 ASN 19 -.6931 .2165 999.9900 999.9900 -.0278 -.1681 -.0671 .4353 .2260 -.0272 20 VAL 20 .3116 999.9900 .8055 999.9900 .6025 .5732 .2362 .6714 .4901 .5254 21 PHE 21 -.2560 .8308 999.9900 999.9900 .6382 .4044 .2260 .5381 .4081 .3954 22 VAL 22 -.0288 999.9900 -.5532 999.9900 -2.9040 -1.1620 -.4470 .0886 -.1346 -.7689 23 TYR 23 .6431 -.3906 999.9900 999.9900 .7784 .3436 .0626 .2484 .1710 .2684 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 -.5578 -2.0221 .3457 .4809 .4208 -.8044 25 SER 25 .8349 999.9900 -.0289 999.9900 .7982 .5347 .3948 .5201 .4679 .5038 26 PHE 26 -1.2843 .2821 999.9900 999.9900 -.0962 -.3661 .3877 .6793 .5578 -.0063 27 GLN 27 -3.1236 .6315 999.9900 1.3059 .0346 -.2879 .1106 .2283 .1793 -.1355 28 ASP 28 -1.3872 -2.4630 999.9900 999.9900 .0868 -1.2545 .5176 -.0832 .1671 -.6658 29 PRO 29 .4698 999.9900 999.9900 999.9900 .2426 .3562 .4545 .6365 .5607 .4509 30 ASP 30 1.3227 -.5059 999.9900 999.9900 .6856 .5008 .6091 .5784 .5912 .5380 31 VAL 31 .3707 999.9900 -1.0788 999.9900 .6025 -.0352 .4219 .3548 .3828 .1342 32 ILE 32 1.0067 -.0177 999.9900 999.9900 .1133 .3674 .4894 .6463 .5810 .4476 33 ASN 33 1.1117 -.2921 999.9900 999.9900 -.0996 .2400 .2310 .5055 .3912 .2913 34 VAL 34 -.1540 999.9900 .8662 999.9900 -.5257 .0622 .6042 .6725 .6441 .2926 35 MET 35 .8064 -1.5870 999.9900 .9587 .3104 .1221 .4030 .2723 .3268 .1940 36 LEU 36 -3.0384 -1.9980 999.9900 999.9900 .2381 -1.5994 .0539 -.9549 -.5346 -1.1399 37 ASP 37 -3.3417 -.4551 999.9900 999.9900 .5733 -1.0745 .0034 .5080 .2977 -.5424 38 ARG 38 -2.0927 .1080 999.9900 .5548 .5640 -.0622 -.2778 .3111 .0657 -.0397 39 THR 39 -.0883 999.9900 .2916 999.9900 -1.1761 -.3243 .4211 .5578 .5008 .0012 40 PRO 40 .5449 999.9900 999.9900 999.9900 -.8366 -.1458 .6267 .4808 .5416 .2040 41 GLU 41 -.5578 1.2230 999.9900 -1.0323 -1.2865 -.4134 -.7835 .1212 -.2558 -.3860 42 ILE 42 .2593 -2.2551 999.9900 999.9900 -.7199 -.9053 -.3049 .4603 .1415 -.5121 43 VAL 43 .0764 999.9900 -.0276 999.9900 -.0858 -.0123 .2207 .4847 .3747 .1337 44 SER 44 -.2806 999.9900 -.0289 999.9900 .3425 .0110 -.2100 .6142 .2708 .0874 45 ALA 45 -.5509 999.9900 999.9900 999.9900 .6550 .0521 -1.0110 .6500 -.0421 -.0642 46 THR 46 .4909 999.9900 .4804 999.9900 .1092 .3602 -.5774 .5645 .0888 .2135 47 LEU 47 -.8349 .5315 999.9900 999.9900 .4774 .0580 .3335 .4397 .3955 .1895 48 PRO 48 -1.3581 999.9900 999.9900 999.9900 .7618 -.2982 .3385 .5756 .4768 .0794 49 GLY 49 .6263 999.9900 999.9900 999.9900 .2782 .4523 .3665 .6862 .5441 .4893 50 PHE 50 .2569 .1357 999.9900 999.9900 -2.2412 -.6162 -.9215 .5183 -.0816 -.4504 51 GLN 51 -.3854 .7444 999.9900 1.3059 .2680 .4832 -.5841 .2231 -.1132 .2620 52 ARG 52 -.4945 .3358 999.9900 .1593 -.2445 -.0169 -3.0504 .3495 -1.0671 -.3979 53 PHE 53 -1.2843 -1.5726 999.9900 999.9900 -.4285 -1.0951 -1.7268 .5339 -.4081 -.8957 54 ARG 54 -.4343 -.6832 999.9900 .7862 .5640 .2038 -.0879 .2988 .1377 .1757 55 LEU 55 -.1596 -2.4128 999.9900 999.9900 .5293 -.6810 .1012 .4471 .3030 -.2989 56 LYS 56 -3.5196 .8596 999.9900 .6133 .2547 -.2357 .6637 .3971 .5082 -.0168 57 GLY 57 -2.0431 999.9900 999.9900 999.9900 -.0631 -1.0531 .6043 .6613 .6360 -.2101 58 ARG 58 -1.6049 .4266 999.9900 1.3169 -2.3710 -.1831 -.3337 .0453 -.1126 -.1720 59 LEU 59 -.8682 .3099 999.9900 999.9900 .3346 -.0746 .2964 -.1337 .0455 -.0122 60 TYR 60 -1.1564 .2608 999.9900 999.9900 .2066 -.2297 .5495 .0126 .2363 -.0254 61 PRO 61 -4.5055 999.9900 999.9900 999.9900 .9143 -1.7956 .2323 .5659 .4269 -.6983 62 CYS 62 -1.9168 999.9900 .1296 999.9900 1.0610 -.2421 .3803 .4731 .4344 .0254 63 ILE 63 .2866 -.0177 999.9900 999.9900 -1.2029 -.3113 -1.2285 .5390 -.1975 -.3247 64 VAL 64 -.3288 999.9900 -1.0788 999.9900 .1378 -.4233 .3376 .0907 .1935 -.1683 65 PRO 65 .3725 999.9900 999.9900 999.9900 .2426 .3075 .0536 .5038 .3162 .2931 66 SER 66 .2241 999.9900 .3727 999.9900 .5740 .3903 .1604 .6333 .4363 .3929 67 GLU 67 .8171 .6231 999.9900 1.1588 -.1867 .6031 .4846 .5938 .5483 .5818 68 LYS 68 -2.0221 .2165 999.9900 .5368 .2547 -.0955 -.6371 .2586 -.1146 -.1223 69 GLY 69 -.5558 999.9900 999.9900 999.9900 -.3938 -.4748 -.3210 .6037 .1927 -.1668 70 GLU 70 -.9196 -.3402 999.9900 -1.0323 .0814 -.5527 -.4331 .3520 .0249 -.3820 71 VAL 71 .4077 999.9900 .2799 999.9900 -.3781 .1031 -1.0131 .6542 -.0405 -.0099 72 HIS 72 -.5132 -.9211 999.9900 999.9900 -.6493 -.6946 -.9090 .1165 -.3108 -.5752 73 GLY 73 -1.7079 999.9900 999.9900 999.9900 -.8367 -1.2723 -1.4332 .6912 -.2530 -.8217 74 LYS 74 -.2799 .2165 999.9900 .2495 -.8987 -.0926 .1006 .6390 .4146 .0395 75 VAL 75 .5332 999.9900 .5873 999.9900 -.8010 .1065 .3624 .5540 .4742 .2472 76 LEU 76 -.4065 .8730 999.9900 999.9900 .7753 .4139 -.6832 .2878 -.1167 .1693 77 MET 77 -.3503 -.7184 999.9900 .9587 -1.2625 -.3431 .0194 .5800 .3464 -.1289 78 GLY 78 .7683 999.9900 999.9900 999.9900 .6890 .7287 .1673 .5856 .3997 .5526 79 VAL 79 -.4192 999.9900 -.2457 999.9900 .7810 .0387 -.1693 .4473 .1904 .0788 80 THR 80 -.1608 999.9900 .6346 999.9900 .7246 .3994 .2361 .5835 .4388 .4036 81 SER 81 1.0911 999.9900 .6576 999.9900 .8922 .8803 .5193 .5872 .5589 .7495 82 ASP 82 .9921 -.3623 999.9900 999.9900 .0375 .2224 -.1349 .5476 .2632 .2160 83 GLU 83 .0765 .5971 999.9900 .3501 -.1261 .2244 .4543 .3423 .3890 .2824 84 LEU 84 .9913 .5563 999.9900 999.9900 .7139 .7538 .5218 .6298 .5848 .6826 85 GLU 85 .8733 -.3402 999.9900 -1.0323 -1.0906 -.3975 .5591 .4517 .4964 -.0965 86 ASN 86 .9642 -1.0869 999.9900 999.9900 .9106 .2626 .5231 .3925 .4469 .3407 87 LEU 87 1.1349 .8730 999.9900 999.9900 -.0758 .6440 .4590 .5524 .5135 .5887 88 ASP 88 1.0815 .4694 999.9900 999.9900 .4469 .6659 -.3309 .3347 .0574 .4003 89 ALA 89 .7636 999.9900 999.9900 999.9900 -.0105 .3765 .4301 .5871 .5217 .4426 90 VAL 90 -.1888 999.9900 -1.0788 999.9900 -.0858 -.4511 -.0896 .2841 .1284 -.2318 91 GLU 91 .0765 .4305 999.9900 -1.0323 -.4821 -.2518 .5900 .6746 .6393 .0429 92 GLY 92 .0582 999.9900 999.9900 999.9900 .9364 .4973 .5649 .4523 .5024 .5030 93 ASN 93 .7786 -.3237 999.9900 999.9900 .5940 .3496 .5612 .6392 .6067 .4499 94 GLU 94 -2.0601 .8793 999.9900 -1.0323 -.1867 -.6000 .5958 .5830 .5883 -.2035 95 TYR 95 -.4658 .4149 999.9900 999.9900 .4594 .1362 .4433 .6418 .5591 .2987 96 GLU 96 -.3484 -.2267 999.9900 -1.0323 -.1867 -.4485 .5266 .6281 .5858 -.1066 97 ARG 97 -.8053 .7078 999.9900 .1593 .4407 .1324 -.5895 .5401 .0695 .0875 98 VAL 98 -.3637 999.9900 -1.0788 999.9900 .1378 -.4349 -.3855 .5688 .1711 -.2243 99 THR 99 -.2319 999.9900 -.8810 999.9900 -1.1761 -.7630 -.4291 .3390 .0190 -.4758 100 VAL 100 -.0523 999.9900 -.5532 999.9900 .2505 -.1183 .1401 .6493 .4372 .0869 101 GLY 101 -1.0419 999.9900 999.9900 999.9900 .6270 -.2075 -.3322 .6333 .2042 -.0285 102 ILE 102 -.7094 -2.1272 999.9900 999.9900 1.0081 -.6095 -1.6339 .4938 -.3927 -.5937 103 VAL 103 .3894 999.9900 .7395 999.9900 -.5257 .2011 -.4808 .4436 .0584 .1132 104 ARG 104 -.4439 1.0858 999.9900 1.0005 -.4506 .4385 -.3842 .0943 -.1051 .2718 105 GLU 105 -.2702 .5701 999.9900 1.1588 1.0761 .6337 .5809 .2672 .3979 .5638 106 ASP 106 -.2299 -1.3328 999.9900 999.9900 -1.8780 -1.1469 .5651 .2395 .3751 -.5272 107 ASN 107 -1.1872 -.2320 999.9900 999.9900 -.3577 -.5923 .6655 .5893 .6211 -.1044 108 SER 108 -2.4175 999.9900 -.7153 999.9900 .3425 -.9301 .0653 .5127 .3263 -.4425 109 GLU 109 -.6897 .4305 999.9900 -1.0323 -1.0906 -.5955 .3830 .6006 .5099 -.2331 110 LYS 110 -.3811 -.0337 999.9900 .6906 -.5755 .0782 -.9477 .3910 -.1668 -.0237 111 MET 111 -.5247 1.0862 999.9900 .9587 .6113 .5329 -3.3244 .2797 -1.2220 -.1522 112 ALA 112 -.7791 999.9900 999.9900 999.9900 .6708 -.0542 -.2432 .6433 .2740 .0730 113 VAL 113 -1.4748 999.9900 -.2457 999.9900 -.1376 -.6194 -1.0692 .4397 -.1890 -.4975 114 LYS 114 -.3038 .5574 999.9900 -.0770 .7872 .1774 -.9326 .4347 -.1350 .0556 115 THR 115 -.5830 999.9900 -.8810 999.9900 -.0562 -.5067 -.3703 .4486 .1074 -.2884 116 TYR 116 -.2794 .4149 999.9900 999.9900 .6984 .2780 -.2132 .5977 .2598 .2437 117 MET 117 -.9371 -.2892 999.9900 1.7963 .0476 .1544 -.2779 .2348 .0212 .0958 118 TRP 118 -.1038 .2782 999.9900 999.9900 -1.6678 -.4978 .3763 .1713 .2567 -.1891 119 ILE 119 .6852 -3.0500 999.9900 999.9900 -.3927 -.9192 .3086 -.0587 .0943 -.5015 120 ASN 120 -.4928 -1.0148 999.9900 999.9900 -2.3288 -1.2788 -.0785 .4968 .2571 -.6836 121 LYS 121 -.2568 .4914 999.9900 .6906 -.4103 .2411 .3823 .3230 .3477 .2729 122 ALA 122 -1.9174 999.9900 999.9900 999.9900 .2908 -.8133 .1771 .5274 .3814 -.2305 123 ASP 123 -1.5723 -.2599 999.9900 999.9900 .0868 -.5818 .4270 .4396 .4344 -.1758 124 PRO 124 -.8137 999.9900 999.9900 999.9900 .0500 -.3818 .5571 .6387 .6047 .1080 125 ASP 125 -.2149 -.5192 999.9900 999.9900 -2.9873 -1.2404 .3064 .1401 .2094 -.6550 126 MET 126 -.6588 -.7184 999.9900 .9587 .3104 -.0270 -.9402 -.2468 -.5357 -.2158 127 PHE 127 -1.2101 .7639 999.9900 999.9900 .2172 -.0763 -2.5348 .5528 -.7337 -.4422 128 GLY 128 -.3569 999.9900 999.9900 999.9900 .4303 .0367 -1.3896 .2269 -.4916 -.2723 129 GLU 129 -.6163 .4158 999.9900 1.7325 -1.2865 .0614 -.5878 .0414 -.2208 -.0501 130 TRP 130 -.6924 -3.3859 999.9900 999.9900 -1.6678 -1.9153 -.0790 -.6316 -.4013 -1.2913 131 ASN 131 1.3908 -.2320 999.9900 999.9900 -.5831 .1919 .3511 .6688 .5364 .3191 132 PHE 132 1.1962 .4845 999.9900 999.9900 .5949 .7585 -.3823 -.8381 -.6482 .2110 133 GLU 133 .3258 .6194 999.9900 -1.0323 .3568 .0674 .5873 .5283 .5529 .2309 134 GLU 134 .8604 .8034 999.9900 -1.0323 .3223 .2384 .5606 .3104 .4147 .3041 135 TRP 135 1.2612 .2071 999.9900 999.9900 .2792 .5825 .4389 .1228 .2545 .4618 136 LYS 136 1.2214 1.2989 999.9900 .9953 .7872 1.0596 .3460 .6116 .5009 .8937 137 ARG 137 .6655 -.0419 999.9900 1.8004 .4837 .9416 .1420 .3152 .2430 .7379 138 LEU 138 .6509 .8730 999.9900 999.9900 .7753 .7664 .3184 .6381 .5049 .6511 139 HIS 139 1.0849 -.1263 999.9900 999.9900 -.3908 .1893 .4808 .5084 .4969 .3114 140 LYS 140 .6780 .8340 999.9900 -.4035 -.6710 .0068 .6869 .3347 .4814 .1508 141 LYS 141 -.1232 .8596 999.9900 .3546 .5062 .3904 .5656 .2124 .3596 .3900 142 LYS 142 .9451 .8340 999.9900 .2495 .2547 .5066 .5244 .4783 .4975 .5051 143 PHE 143 .0766 .3647 999.9900 999.9900 -.0962 .1150 .6114 .5409 .5703 .2995 144 ILE 144 .4667 -.0177 999.9900 999.9900 .2717 .2402 .3824 .4671 .4318 .3140 145 GLU 145 .6116 .4305 999.9900 .3501 .3899 .4455 .4695 .6783 .5913 .4883 146 THR 146 .7219 999.9900 .8779 999.9900 .7246 .7748 .4160 .5219 .4778 .6525 147 PHE 147 .6090 .2658 999.9900 999.9900 .7193 .5314 -.1743 .2231 .0575 .3286 148 LYS 148 1.0429 .8340 999.9900 .8769 .5595 .8381 .6384 .4691 .5397 .7568 149 LYS 149 1.2214 1.1488 999.9900 .9312 .5850 .9636 .6435 .5148 .5685 .8537 150 ILE 150 .6852 .6227 999.9900 999.9900 .8537 .7205 .3569 .4669 .4211 .5971 151 MET 151 1.1168 .8879 999.9900 .9587 .0476 .7528 .6489 .6280 .6367 .7146 152 GLU 152 .8733 1.1195 999.9900 -1.0323 .6899 .4126 .5982 .6413 .6234 .4816 153 CYS 153 .8322 999.9900 .1296 999.9900 -.0920 .2900 .6305 .6508 .6424 .4302 154 LYS 154 .6751 1.0637 999.9900 .5131 -2.0338 .1463 -.0981 .4863 .2428 .1599 155 LYS 155 -2.5748 1.1488 999.9900 1.1993 .4783 .2902 .4531 .4390 .4449 .3347 156 LYS 156 -1.4130 -2.9005 999.9900 1.0171 .6576 -.3243 -.0876 .4166 .2065 -.1847 157 PRO 157 -.1497 999.9900 999.9900 999.9900 .6188 .2346 .4983 .6632 .5945 .4077 158 GLN 158 -1.4152 1.1250 999.9900 1.3059 .0346 .2626 -.0134 .6322 .3632 .2782 159 GLY 159 -2.6716 999.9900 999.9900 999.9900 .0951 -1.2882 -.0379 .5268 .2758 -.5219 160 GLN 160 -.6834 -.4838 999.9900 1.3059 .6133 .1880 .0302 .5858 .3543 .2280 161 GLY 161 -2.9723 999.9900 999.9900 999.9900 .9364 -1.0179 .3970 .6800 .5542 -.2397 162 ASN 162 -.6931 -1.1653 999.9900 999.9900 -.2632 -.7072 .2511 .4537 .3693 -.2834 163 ASP 163 -.3542 -.4801 999.9900 999.9900 -.1266 -.3203 -.0466 .2741 .1405 -.1467 164 ASP 164 -.0565 -.8657 999.9900 999.9900 -.4783 -.4668 -.2443 .4830 .1799 -.2324 165 ILE 165 -1.6238 -2.6526 999.9900 999.9900 .6034 -1.2243 -.0051 -.6388 -.3748 -.8634 166 SER 166 -1.6374 999.9900 -.0289 999.9900 -.5437 -.7366 .0630 .4806 .3066 -.3333 167 HIS 167 -.2681 -1.7284 999.9900 999.9900 .4328 -.5212 -.2260 .5304 .2152 -.2518 168 VAL 168 .0815 999.9900 -.2457 999.9900 -1.1891 -.4511 .1921 .6480 .4581 -.1026 169 LEU 169 -1.2649 -2.9612 999.9900 999.9900 -.9806 -1.7355 -.0618 .0318 -.0072 -1.0473 170 ARG 170 -1.9585 .6123 999.9900 1.0005 -1.3564 -.1403 .0715 .5414 .3456 -.0127 171 GLU 171 -1.0162 -.3402 999.9900 -1.0323 .0814 -.5768 -.5603 .2104 -.1107 -.4429 172 ASP 172 -.3542 -.7868 999.9900 999.9900 .5431 -.1993 -.1216 .1651 .0457 -.1109 173 GLN 173 999.9900 -2.6982 999.9900 1.3059 999.9900 -.6962 -.0754 -.2251 -.1609 -.4232 Means: -.4175 -.1856 -.0856 .4962 -.0241 -.1106 -.0228 .4125 .2304 .0052 2.00 refined_14