1 GLY 1 999.9900 999.9900 999.9900 999.9900 .8277 .8277 .1456 .5343 .3399 .5025 2 HIS 2 -1.9498 -.5551 999.9900 999.9900 -.3908 -.9652 -.0422 .5599 .3090 -.4756 3 HIS 3 -2.5191 .2436 999.9900 999.9900 1.0097 -.4219 .2722 .3191 .2995 -.1349 4 HIS 4 -.2681 .8055 999.9900 999.9900 .5185 .3520 -.1316 .5588 .2711 .2966 5 HIS 5 -.3517 .2086 999.9900 999.9900 .5967 .1512 -.2025 .5660 .2458 .1634 6 HIS 6 -.3517 -.1263 999.9900 999.9900 .6686 .0636 .3915 .4286 .4132 .2022 7 HIS 7 -.4783 1.1349 999.9900 999.9900 .5967 .4178 -.0119 .2927 .1658 .3068 8 LEU 8 -1.4617 .5315 999.9900 999.9900 -.2242 -.3848 .0063 .5606 .3296 -.1175 9 GLU 9 -1.3743 .7809 999.9900 -1.0323 -1.2865 -.7281 -.3194 .5863 .2089 -.4409 10 CYS 10 -.4453 999.9900 .8629 999.9900 -1.7809 -.4544 -.2316 .4568 .1700 -.2276 11 SER 11 -2.2020 999.9900 -.7153 999.9900 .3749 -.8475 -.3804 .6030 .1933 -.4640 12 SER 12 -.2523 999.9900 .3727 999.9900 .3088 .1431 .1422 .3077 .2387 .1758 13 ASP 13 -1.9072 -.9533 999.9900 999.9900 -.3974 -1.0860 -.5275 -.6215 -.5823 -.8814 14 SER 14 -1.0753 999.9900 -.7153 999.9900 -.5437 -.7781 -.2546 -.1002 -.1645 -.5378 15 LEU 15 -2.4740 -1.5832 999.9900 999.9900 -.6084 -1.5552 -.4009 -.1412 -.2494 -1.0415 16 GLN 16 -1.8275 1.2376 999.9900 1.3059 .6605 .3441 -3.8605 -.3485 -1.8119 -.4721 17 LEU 17 -.3691 .8730 999.9900 999.9900 -.9806 -.1589 -1.9521 .3263 -.6230 -.4205 18 HIS 18 -.6701 .0958 999.9900 999.9900 -.1902 -.2548 -.9737 .5455 -.0875 -.2385 19 ASN 19 -.8167 -.1757 999.9900 999.9900 -.5831 -.5252 -.0707 .2201 .0989 -.2852 20 VAL 20 .0429 999.9900 .7395 999.9900 .3827 .3884 -.0245 .6116 .3466 .3505 21 PHE 21 -.2560 .8308 999.9900 999.9900 -1.2178 -.2143 -.0863 .4354 .2180 -.0588 22 VAL 22 -1.9210 999.9900 -1.0788 999.9900 -1.3636 -1.4544 .2191 .5399 .4062 -.7209 23 TYR 23 -3.6999 -1.6012 999.9900 999.9900 -.2672 -1.8561 .2666 .5803 .4496 -.9443 24 GLY 24 -2.2927 999.9900 999.9900 999.9900 -1.3818 -1.8373 .6389 .6375 .6381 -.5996 25 SER 25 .1589 999.9900 -.0289 999.9900 .0747 .0683 .3635 .3032 .3283 .1743 26 PHE 26 -1.1107 -.1815 999.9900 999.9900 -.3041 -.5321 .6045 .5947 .5988 -.0794 27 GLN 27 .0311 -.1712 999.9900 1.3059 -2.2865 -.2802 .2340 .5744 .4326 -.0520 28 ASP 28 -.9091 -.5059 999.9900 999.9900 .5431 -.2906 .5208 .5514 .5386 .0401 29 PRO 29 .4698 999.9900 999.9900 999.9900 .7618 .6158 .6134 .6296 .6228 .6187 30 ASP 30 1.3227 -.5059 999.9900 999.9900 -1.0225 -.0686 .6641 .5882 .6198 .2093 31 VAL 31 1.0462 999.9900 .8662 999.9900 -.2503 .5540 .5162 .6359 .5861 .5628 32 ILE 32 1.0115 -.0177 999.9900 999.9900 -.3033 .2302 .6169 .5298 .5661 .3674 33 ASN 33 1.1117 .3323 999.9900 999.9900 .6279 .6906 .2585 .5176 .4097 .5696 34 VAL 34 -.1540 999.9900 .5873 999.9900 -.4490 -.0053 .5605 .6750 .6273 .2440 35 MET 35 .8434 -2.5481 999.9900 1.7963 -1.2625 -.2927 .5306 .4638 .4916 -.0294 36 LEU 36 -3.7702 -3.3760 999.9900 999.9900 -2.5031 -3.2164 .1013 .0854 .0920 -1.8925 37 ASP 37 -3.3417 -.5192 999.9900 999.9900 -1.3622 -1.7410 -.2948 -.4965 -.4124 -1.2029 38 ARG 38 -.6367 -2.8571 999.9900 1.6274 -.8847 -.2248 .0150 .3162 .1907 -.1132 39 THR 39 .4909 999.9900 .8779 999.9900 -1.1761 .0642 .4711 .3998 .4295 .2127 40 PRO 40 .5449 999.9900 999.9900 999.9900 .7618 .6534 .5416 .4702 .4999 .5796 41 GLU 41 -1.2516 .7809 999.9900 -1.0323 -.6780 -.5453 .5909 .5256 .5528 -.1774 42 ILE 42 .0813 .2838 999.9900 999.9900 .1133 .1595 -.4057 .6369 .2025 .1419 43 VAL 43 .0764 999.9900 -1.0788 999.9900 -.0858 -.3627 .1751 .6137 .4310 -.0599 44 SER 44 -.3484 999.9900 -.0289 999.9900 .5215 .0481 .0747 .5494 .3516 .1537 45 ALA 45 -.7438 999.9900 999.9900 999.9900 .6390 -.0524 -.8312 .5622 -.0184 -.0934 46 THR 46 .4909 999.9900 .6346 999.9900 .1092 .4116 -1.1269 .4027 -.2346 .1021 47 LEU 47 -.8349 .3419 999.9900 999.9900 .9565 .1545 .3767 .3999 .3902 .2480 48 PRO 48 -.2605 999.9900 999.9900 999.9900 .2989 .0192 .3181 .5551 .4564 .2279 49 GLY 49 .7683 999.9900 999.9900 999.9900 .6270 .6976 .4335 .6994 .5812 .6320 50 PHE 50 .2240 .5510 999.9900 999.9900 .7193 .4981 -.9996 .5542 -.0932 .2098 51 GLN 51 -.5591 -.5630 999.9900 1.3059 -1.6155 -.3579 -1.0618 .5449 -.1246 -.3248 52 ARG 52 -.4155 -.4122 999.9900 .1593 .9385 .0859 -.8830 .6273 -.0020 .0248 53 PHE 53 -1.0508 -.9296 999.9900 999.9900 -2.2412 -1.4072 -.3019 .2839 .0398 -.8479 54 ARG 54 -.5052 -.2995 999.9900 .5548 .5640 .1738 -1.0887 .3142 -.2703 .0135 55 LEU 55 -1.7422 -2.7185 999.9900 999.9900 .7139 -1.2490 -.7856 -.1444 -.4116 -.9354 56 LYS 56 -2.1934 -2.9005 999.9900 1.3809 .4783 -.3708 -.2463 -.4391 -.3588 -.3628 57 GLY 57 -3.4864 999.9900 999.9900 999.9900 .0351 -1.7256 .6060 .6762 .6450 -.5423 58 ARG 58 .1188 -1.8960 999.9900 1.3960 .5247 .3079 -.7032 .5136 .0066 .1929 59 LEU 59 -1.3650 .3099 999.9900 999.9900 -3.2047 -1.4199 -1.6377 .0706 -.6412 -1.1654 60 TYR 60 -.0390 -2.0063 999.9900 999.9900 .8158 -.4098 -.5958 -.9324 -.7922 -.5516 61 PRO 61 -2.0489 999.9900 999.9900 999.9900 .9143 -.5673 .1578 .2328 .2015 -.1860 62 CYS 62 .1005 999.9900 .1296 999.9900 1.0610 .4304 .4860 .4733 .4786 .4501 63 ILE 63 -.2252 -.0177 999.9900 999.9900 -.7199 -.3210 .1998 .5322 .3937 -.0462 64 VAL 64 -.3288 999.9900 -.2457 999.9900 .2853 -.0964 .3693 .2942 .3255 .0749 65 PRO 65 .3725 999.9900 999.9900 999.9900 .2426 .3075 .2881 .5182 .4223 .3554 66 SER 66 .2241 999.9900 -.7153 999.9900 -.4586 -.3166 .1531 .6207 .4258 -.0352 67 GLU 67 .6833 .8793 999.9900 -1.0323 .6424 .2932 .4506 .4936 .4757 .3528 68 LYS 68 -2.2985 -2.4344 999.9900 -.4035 .5595 -.9961 -.2512 -.3371 -.3013 -.7955 69 GLY 69 -.0934 999.9900 999.9900 999.9900 -.6865 -.3899 -.4427 .5129 .0882 -.1774 70 GLU 70 -.8707 -1.7714 999.9900 -1.0323 .7127 -.7404 -.8351 .2430 -.2062 -.5923 71 VAL 71 .4077 999.9900 -.2457 999.9900 -.8010 -.2130 -.5092 .6025 .1393 -.1092 72 HIS 72 -.5132 .2086 999.9900 999.9900 .4328 .0427 -.4745 .3646 .0150 .0037 73 GLY 73 -1.7079 999.9900 999.9900 999.9900 -.1350 -.9215 -1.1510 .6610 -.1443 -.5832 74 LYS 74 -.2455 .2165 999.9900 .9398 -.4892 .2723 -.0219 .5703 .3236 .2728 75 VAL 75 .5332 999.9900 .5873 999.9900 -.2503 .2901 .4167 .6402 .5471 .3854 76 LEU 76 -.4065 .8730 999.9900 999.9900 .9730 .4798 -.4218 .0837 -.1269 .2203 77 MET 77 -.1902 -.2135 999.9900 .9587 .4206 .2439 .0933 .3767 .2586 .2409 78 GLY 78 -1.0150 999.9900 999.9900 999.9900 .8277 -.0936 .2670 .6925 .5034 .1931 79 VAL 79 -.1817 999.9900 -1.0788 999.9900 .1378 -.3742 .2550 .5157 .4071 -.0704 80 THR 80 -.1761 999.9900 -.8810 999.9900 .6112 -.1487 -.0679 .1653 .0681 -.0697 81 SER 81 .8349 999.9900 -.7153 999.9900 .9098 .3431 .4610 .5388 .5064 .4058 82 ASP 82 1.0815 -2.4630 999.9900 999.9900 .2628 -.3729 .5253 .4854 .5020 -.0216 83 GLU 83 .8733 -.3402 999.9900 1.1588 .3899 .5204 .4942 .2874 .3735 .4772 84 LEU 84 1.1349 .5563 999.9900 999.9900 .4774 .7229 .5843 .6552 .6257 .6816 85 GLU 85 .8171 1.1195 999.9900 -1.0323 .6899 .3985 .5470 .5520 .5499 .4489 86 ASN 86 1.3908 -1.4522 999.9900 999.9900 -.3577 -.1397 .5641 .6006 .5854 .1491 87 LEU 87 1.1349 .8730 999.9900 999.9900 .5787 .8622 .4708 .4073 .4337 .6929 88 ASP 88 1.1285 -.5889 999.9900 999.9900 -.1266 .1377 .4034 .3733 .3858 .2379 89 ALA 89 .6496 999.9900 999.9900 999.9900 .2428 .4462 .5546 .6148 .5897 .5154 90 VAL 90 .3041 999.9900 .9747 999.9900 .6959 .6582 .2071 .4264 .3350 .5216 91 GLU 91 -.1289 .5701 999.9900 -1.0323 -1.5390 -.5325 .3604 .6424 .5249 -.1879 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .4101 .0320 .5431 -.2116 .1238 .0989 93 ASN 93 1.1678 -.8859 999.9900 999.9900 -.5831 -.1004 .4271 .0300 .1955 .0312 94 GLU 94 -3.2255 .8793 999.9900 -1.0323 -.1261 -.8762 .5064 .2287 .3444 -.4616 95 TYR 95 -.3077 .4149 999.9900 999.9900 .6984 .2686 .4578 .5250 .4970 .3577 96 GLU 96 -.3633 -.2267 999.9900 1.1588 -.1867 .0955 .2980 .4984 .4149 .1964 97 ARG 97 -.6927 .8024 999.9900 .1593 .3956 .1648 -.1933 .6022 .2708 .1761 98 VAL 98 -.0582 999.9900 .1416 999.9900 -.2503 -.0556 -.2619 .4437 .1497 .0030 99 THR 99 .0466 999.9900 -.8810 999.9900 .2932 -.1804 .0837 .5525 .3572 .0190 100 VAL 100 -.3548 999.9900 -.2457 999.9900 .5521 -.0162 .3287 .6882 .5384 .1937 101 GLY 101 -1.0419 999.9900 999.9900 999.9900 .4303 -.3058 -.2387 .6078 .2316 -.0606 102 ILE 102 -1.1241 -2.2551 999.9900 999.9900 .4912 -.9627 -1.2417 .5495 -.1968 -.7160 103 VAL 103 -.1406 999.9900 .5873 999.9900 .7810 .4093 -.2775 .4338 .1375 .2768 104 ARG 104 -.4439 .8949 999.9900 .1593 -.4506 .0638 -1.3895 -.1669 -.6763 -.1768 105 GLU 105 -1.0962 1.0486 999.9900 1.7325 -.3984 .3216 .3794 .3183 .3437 .3307 106 ASP 106 -.8696 -1.7105 999.9900 999.9900 -.4783 -1.0195 .6146 .1995 .3724 -.4489 107 ASN 107 -.7163 -2.0766 999.9900 999.9900 -1.0852 -1.2927 .3449 .5159 .4447 -.6034 108 SER 108 -3.7598 999.9900 -.0289 999.9900 .5215 -1.0891 .4674 -.0300 .1772 -.5660 109 GLU 109 -.4269 -.4584 999.9900 .3501 .0814 -.1135 -1.3248 .4828 -.2704 -.2160 110 LYS 110 -.3038 .1550 999.9900 1.5707 .6340 .7253 -.6096 .5538 .0690 .5101 111 MET 111 -.4857 1.0862 999.9900 .9587 .3104 .4674 -2.7663 .2839 -.9870 -.1021 112 ALA 112 -.8393 999.9900 999.9900 999.9900 -.0105 -.4249 -.0014 .5930 .3454 -.0645 113 VAL 113 -1.4748 999.9900 -.5532 999.9900 -.8010 -.9430 -.3128 .4143 .1113 -.5455 114 LYS 114 -.4999 1.0637 999.9900 .1140 .2547 .2093 -.3971 .3914 .0629 .1487 115 THR 115 -1.0935 999.9900 -.8810 999.9900 .6695 -.4350 -.4797 .5239 .1058 -.2521 116 TYR 116 -.2255 .4149 999.9900 999.9900 .6984 .2960 -.2252 .5934 .2523 .2512 117 MET 117 -.9371 -2.5481 999.9900 .9587 -.8385 -.8413 -.0903 -.3430 -.2377 -.6331 118 TRP 118 -.4879 -.0403 999.9900 999.9900 -1.6678 -.7320 .2325 .3124 .2791 -.3302 119 ILE 119 .0556 .8778 999.9900 999.9900 1.0081 .6472 .5284 .3903 .4479 .5721 120 ASN 120 .9310 .2165 999.9900 999.9900 .7224 .6233 .5586 .6402 .6062 .6137 121 LYS 121 -3.5196 1.1488 999.9900 .1140 .4783 -.3329 -.0450 .1154 .0486 -.2277 122 ALA 122 -1.8806 999.9900 999.9900 999.9900 .4999 -.6903 .1765 .6747 .4671 -.1324 123 ASP 123 -1.5212 -.5059 999.9900 999.9900 .6310 -.4654 .6973 .5554 .6146 -.0287 124 PRO 124 -1.8432 999.9900 999.9900 999.9900 -.1935 -1.0183 .4281 .5991 .5279 -.2524 125 ASP 125 -.4109 -.5889 999.9900 999.9900 .5431 -.1522 .5939 .6427 .6224 .1560 126 MET 126 -2.2339 -.2135 999.9900 .9587 .6113 -.2194 .3554 .5049 .4426 -.0029 127 PHE 127 -.6534 .4845 999.9900 999.9900 .7573 .1961 .4777 .6130 .5566 .3358 128 GLY 128 -.0934 999.9900 999.9900 999.9900 .0036 -.0449 -.7645 .6236 .0067 -.0577 129 GLU 129 -.4615 -.7564 999.9900 .3501 .3899 -.1195 -1.1756 .3316 -.2964 -.2203 130 TRP 130 -.3875 -3.3859 999.9900 999.9900 .8342 -.9797 .0969 -.1989 -.0756 -.6082 131 ASN 131 1.1678 -.1227 999.9900 999.9900 -.1777 .2892 .5573 .5049 .5267 .3859 132 PHE 132 .6090 -.1118 999.9900 999.9900 .4513 .3162 -.0922 .0712 .0031 .1855 133 GLU 133 .8733 .6194 999.9900 .3501 .3899 .5582 .1377 .5721 .3911 .4904 134 GLU 134 1.0761 -.3559 999.9900 -1.0323 .2491 -.0158 .4241 .4630 .4468 .1373 135 TRP 135 .5979 .6993 999.9900 999.9900 -.1614 .3786 .3103 .2325 .2649 .3357 136 LYS 136 1.2214 -2.1617 999.9900 .2495 -.3378 -.1558 -.1372 -.9825 -.6303 -.2712 137 ARG 137 .6655 -.0184 999.9900 .1593 .2455 .2422 .5671 -.0968 .1798 .2402 138 LEU 138 .2140 .8730 999.9900 999.9900 -.7775 .1032 .4970 .6322 .5759 .2878 139 HIS 139 1.0849 .2436 999.9900 999.9900 .3381 .5555 .5475 .4756 .5056 .5379 140 LYS 140 .9480 .8596 999.9900 .4411 -.3378 .4704 .1341 .4007 .2896 .4124 141 LYS 141 .2805 .0381 999.9900 .4778 .2547 .3058 .1644 .2763 .2297 .2814 142 LYS 142 1.2214 .8596 999.9900 -.0770 .5850 .5024 -.2212 .5020 .2007 .3990 143 PHE 143 .0766 -.8310 999.9900 999.9900 .4513 -.1010 .3601 -.2674 -.0059 -.0421 144 ILE 144 .4667 -.0177 999.9900 999.9900 .3195 .2562 .5395 .4469 .4855 .3510 145 GLU 145 .6116 1.1195 999.9900 -1.0323 -.1867 .1280 .4414 .6463 .5609 .2666 146 THR 146 -.3004 999.9900 .6346 999.9900 .6112 .3151 .2376 .5009 .3912 .3368 147 PHE 147 .7405 -.4672 999.9900 999.9900 -.0075 .0886 .2462 -.5004 -.1893 .0023 148 LYS 148 1.0429 -.8217 999.9900 .2495 .6576 .2756 .6864 .4513 .5493 .3594 149 LYS 149 .6780 1.1488 999.9900 .8261 .2547 .7467 .6862 .6144 .6443 .7192 150 ILE 150 .6852 .6227 999.9900 999.9900 .4912 .5997 .5230 .6136 .5759 .5872 151 MET 151 1.1168 .8373 999.9900 .9587 -.3043 .6521 .5745 .5036 .5331 .6144 152 GLU 152 1.0761 1.1195 999.9900 -1.0323 .3568 .3800 .6070 .6199 .6146 .4578 153 CYS 153 .8160 999.9900 1.2918 999.9900 .5249 .8776 .5766 .6234 .6039 .7666 154 LYS 154 .6751 .1761 999.9900 1.4207 -.1497 .7086 .5556 .5034 .5251 .6574 155 LYS 155 -3.5196 .2165 999.9900 .3240 -.4892 -.6288 .0904 .3887 .2644 -.3807 156 LYS 156 -1.2486 .1550 999.9900 .4411 .1791 -.0064 .2047 .0191 .0965 .0274 157 PRO 157 .0321 999.9900 999.9900 999.9900 -.6674 -.3177 .5517 .4850 .5128 .1003 158 GLN 158 -.6665 -.5630 999.9900 1.3059 -.0576 .0047 .5511 .5094 .5268 .1799 159 GLY 159 -2.2927 999.9900 999.9900 999.9900 -.5578 -1.4252 .4681 .6167 .5506 -.4414 160 GLN 160 -1.2769 .4660 999.9900 1.3059 -.7286 -.0584 -.0015 .6378 .3714 .0671 161 GLY 161 -2.9723 999.9900 999.9900 999.9900 -.1350 -1.5537 .2173 .3492 .2906 -.6352 162 ASN 162 -1.7258 -1.5725 999.9900 999.9900 -.3577 -1.2186 .2914 .6175 .4817 -.5494 163 ASP 163 -1.4290 -.4551 999.9900 999.9900 .5431 -.4470 -.2189 .2714 .0671 -.2577 164 ASP 164 -1.0941 -2.0001 999.9900 999.9900 .6310 -.8211 -.3250 .2995 .0393 -.4977 165 ILE 165 -1.7779 -.1544 999.9900 999.9900 .4912 -.4804 -.4455 .6609 .1999 -.2451 166 SER 166 -1.1635 999.9900 -.7153 999.9900 .3749 -.5013 -.0524 .4810 .2588 -.2151 167 HIS 167 -.4447 -.4813 999.9900 999.9900 -.6493 -.5251 -.6583 .5365 .0387 -.3394 168 VAL 168 -.3637 999.9900 -.0276 999.9900 .8960 .1683 .0274 .5959 .3590 .2256 169 LEU 169 -1.2649 .8730 999.9900 999.9900 .6708 .0930 .0866 .5973 .3845 .1926 170 ARG 170 -.3457 .8164 999.9900 .6901 -.2445 .3213 .0837 .5236 .3403 .3162 171 GLU 171 -2.3953 -.3402 999.9900 -1.0323 .2101 -.8894 .3914 .6415 .5373 -.4208 172 ASP 172 -1.5723 -2.1980 999.9900 999.9900 .2628 -1.1692 .0293 .5202 .3156 -.5916 173 GLN 173 999.9900 .6816 999.9900 1.3059 999.9900 .9937 .3483 .5274 .4506 .7158 Means: -.4889 -.2432 -.0476 .4549 .0184 -.1344 .0121 .3917 .2328 -.0062 2.00 refined_16