1 MET 1 999.9900 -.1452 999.9900 .9587 .6113 .4749 .5837 .6989 .6466 .5415 2 ALA 2 -1.9568 999.9900 999.9900 999.9900 .2428 -.8570 .1207 .5929 .3962 -.2501 3 ASP 3 -.2689 -1.1062 999.9900 999.9900 .5431 -.2773 .2723 .6151 .4723 .0111 4 THR 4 -.1311 999.9900 .2916 999.9900 -.7236 -.1877 -.2744 .5187 .1882 -.0638 5 GLY 5 -3.4864 999.9900 999.9900 999.9900 .7039 -1.3912 -5.0197 .1917 -2.1244 -1.9026 6 GLU 6 -.5648 -.5578 999.9900 -1.0323 -2.5035 -1.1646 -.0727 .3577 .1784 -.7289 7 VAL 7 -.0463 999.9900 .1416 999.9900 -.6089 -.1712 -1.9411 -.1826 -.9153 -.5275 8 GLN 8 -.4190 -1.7668 999.9900 1.3059 -.7286 -.4021 -1.8091 .6297 -.3865 -.4647 9 PHE 9 .2406 .1164 999.9900 999.9900 .4513 .2694 -.0570 .3716 .1930 .2246 10 MET 10 -.2651 .5072 999.9900 .9587 .4206 .4053 .2575 .6046 .4600 .4139 11 LYS 11 -.3099 -2.9005 999.9900 .2495 -.3378 -.6098 -.4127 -.0890 -.2239 -.5073 12 PRO 12 -.7236 999.9900 999.9900 999.9900 -2.3298 -1.5267 .1796 .6115 .4316 -.5656 13 PHE 13 .0490 -.1548 999.9900 999.9900 .0736 -.0107 .3593 -.0267 .1341 .0601 14 ILE 14 -.1796 -3.0500 999.9900 999.9900 -1.2029 -1.4775 .1916 -.0193 .0686 -.8520 15 SER 15 .5661 999.9900 -.0289 999.9900 .6931 .4101 .3523 .4447 .4062 .4055 16 GLU 16 1.0761 -2.8418 999.9900 -1.0323 .2101 -.6470 .3907 .4779 .4416 -.2866 17 LYS 17 -1.4779 .0381 999.9900 -.0397 -.2707 -.3580 .4783 .5899 .5434 -.1031 18 SER 18 -.5255 999.9900 -.7153 999.9900 -.7427 -.6612 .0663 .6036 .3797 -.2627 19 SER 19 .8760 999.9900 -.0289 999.9900 -.8619 -.0049 .3115 .6702 .5207 .1934 20 LYS 20 -2.4227 1.2989 999.9900 -.0770 .8827 -.0790 -.4282 .6145 .1800 -.0298 21 SER 21 -.4229 999.9900 -.0289 999.9900 -.5437 -.3318 -.0303 .6479 .3653 -.0756 22 LEU 22 -.1775 -1.8410 999.9900 999.9900 -.6084 -.8756 -.6323 .2160 -.1375 -.6087 23 GLU 23 -.7937 -2.8418 999.9900 .3501 1.0761 -.5523 .3366 -.0369 .1187 -.3183 24 ILE 24 -.0918 .6227 999.9900 999.9900 -.4906 .0134 .2006 .5208 .3873 .1523 25 PRO 25 -.4724 999.9900 999.9900 999.9900 .1827 -.1448 .0556 .0305 .0409 -.0509 26 LEU 26 .0133 .8710 999.9900 999.9900 -.3982 .1621 .4697 .2519 .3427 .2416 27 GLY 27 .9829 999.9900 999.9900 999.9900 .3016 .6422 .3886 .6161 .5150 .5723 28 PHE 28 -.0970 .8396 999.9900 999.9900 .3416 .3614 .4649 .4873 .4780 .4073 29 ASN 29 1.3908 .3924 999.9900 999.9900 .6279 .8037 .5632 .3194 .4210 .6587 30 GLU 30 .0765 -2.3808 999.9900 .3501 -.1261 -.5201 .2635 -.0557 .0773 -.3121 31 TYR 31 .6431 .5582 999.9900 999.9900 .4027 .5347 .4936 .5856 .5472 .5366 32 PHE 32 -2.2209 .1164 999.9900 999.9900 -1.2178 -1.1074 -.0359 -.2906 -.1845 -.7298 33 PRO 33 -1.9661 999.9900 999.9900 999.9900 .8563 -.5549 -2.2690 .1236 -.8733 -.8138 34 ALA 34 -.4433 999.9900 999.9900 999.9900 -2.1366 -1.2899 .4558 -.0350 .1695 -.5398 35 PRO 35 .4011 999.9900 999.9900 999.9900 -.8366 -.2177 .0446 .0307 .0365 -.0900 36 PHE 36 -.8715 -.9090 999.9900 999.9900 -.0075 -.5960 -.7359 .3481 -.1036 -.4352 37 PRO 37 -.2410 999.9900 999.9900 999.9900 .3519 .0554 -.1530 .6592 .3208 .1543 38 ILE 38 -.4906 -.0177 999.9900 999.9900 .7045 .0654 .0447 .5208 .3224 .1523 39 THR 39 .3976 999.9900 -.8810 999.9900 .8957 .1374 -.2927 .3304 .0708 .0900 40 VAL 40 -.0523 999.9900 1.0696 999.9900 -.8010 .0721 -.4275 -.4287 -.4282 -.1280 41 ASP 41 -1.0681 -.4801 999.9900 999.9900 .0868 -.4871 .3643 .3494 .3556 -.1495 42 LEU 42 .1006 .8847 999.9900 999.9900 -.3982 .1957 -.3336 .5125 .1599 .1532 43 LEU 43 -.1196 -1.8410 999.9900 999.9900 -.7775 -.9127 -.0768 .4546 .2332 -.4720 44 ASP 44 -.8144 -1.9171 999.9900 999.9900 .3772 -.7848 .0760 .3191 .2178 -.3918 45 TYR 45 .0017 .4960 999.9900 999.9900 .5127 .3368 .3713 .3184 .3404 .3400 46 SER 46 .4341 999.9900 -.0289 999.9900 .6235 .3429 .4688 .6738 .5884 .4343 47 GLY 47 -.2271 999.9900 999.9900 999.9900 .0036 -.1118 .5272 .6790 .6115 .2457 48 ARG 48 -.6502 1.0644 999.9900 .7862 -.0022 .3969 .0455 .4821 .3002 .3588 49 SER 49 .0135 999.9900 -.0289 999.9900 .7982 .2609 .0004 .5890 .3437 .2744 50 TRP 50 -.2452 -.7344 999.9900 999.9900 -.9146 -.6314 -.1446 .5612 .2671 -.2955 51 THR 51 -1.0713 999.9900 .8779 999.9900 -.8522 -.3485 -1.0249 .2975 -.2535 -.3546 52 VAL 52 -.3637 999.9900 -1.0788 999.9900 .6503 -.2640 -.2871 .3454 .0818 -.1468 53 ARG 53 -.5160 .8164 999.9900 .1593 .4407 .2119 .3694 .2704 .3117 .2428 54 MET 54 -.6343 .5072 999.9900 .9587 -.8385 -.0017 -.2802 .2384 .0223 -.0081 55 LYS 55 -.2799 1.1634 999.9900 .4411 -.5755 .2380 -1.5607 .5748 -.3150 .0292 56 LYS 56 -.5163 .0465 999.9900 -.4035 -1.2036 -.4961 -2.0598 -.5559 -1.1825 -.7280 57 ARG 57 -2.0927 -.0540 999.9900 .1593 .0662 -.3524 .0211 .2252 .1401 -.2165 58 GLY 58 -1.4779 999.9900 999.9900 999.9900 .4101 -.5339 -.5155 .6754 .1461 -.2270 59 GLU 59 -.5648 -1.0866 999.9900 .3501 .3899 -.2278 .2406 .5129 .3995 -.0263 60 LYS 60 -.6439 -2.9005 999.9900 1.4618 .5062 -.0229 -.1526 .3599 .1464 .0132 61 VAL 61 .3372 999.9900 1.0696 999.9900 -.4490 .3192 -.6289 .6283 .1045 .1914 62 PHE 62 .0900 .8190 999.9900 999.9900 -1.5955 -.2288 -2.1884 .3107 -.7306 -.5129 63 LEU 63 -.7094 -1.2835 999.9900 999.9900 -2.5031 -1.4987 -1.6374 -.9626 -1.2438 -1.4192 64 THR 64 -4.2065 999.9900 -.2947 999.9900 -1.6680 -2.0564 .1578 -.2446 -.0769 -1.2512 65 VAL 65 -1.2071 999.9900 -1.0788 999.9900 -1.3636 -1.2165 .1297 .5012 .3464 -.6037 66 GLY 66 -1.5840 999.9900 999.9900 999.9900 -1.1231 -1.3536 -.8176 .1609 -.2740 -.8409 67 TRP 67 .7294 .0052 999.9900 999.9900 -.4740 .0868 .3178 .3777 .3527 .1912 68 GLU 68 .4426 .8332 999.9900 -1.0323 .2865 .1325 .4565 .5176 .4921 .2507 69 ASN 69 1.1272 1.0524 999.9900 999.9900 -.1777 .6673 -.4056 .6189 .1920 .4430 70 PHE 70 .6259 .8308 999.9900 999.9900 -.3041 .3842 .4603 .6258 .5568 .4477 71 VAL 71 .9834 999.9900 -1.0788 999.9900 .5776 .1607 -.0851 .5224 .2693 .1839 72 LYS 72 .8536 .2165 999.9900 1.1681 -1.2036 .4405 .4123 .3891 .3988 .4292 73 ASP 73 .9921 -1.1646 999.9900 999.9900 .8104 .2126 .3239 .6003 .4851 .3124 74 ASN 74 -.1320 -.4258 999.9900 999.9900 .6605 .0342 .6318 .3759 .4825 .2221 75 ASN 75 -2.3558 .2165 999.9900 999.9900 .4840 -.5518 .2710 -.1687 .0145 -.3106 76 LEU 76 -.4552 .8730 999.9900 999.9900 -.2242 .0645 -.0135 .5514 .3160 .1463 77 GLU 77 -2.1524 -.3402 999.9900 -1.0323 -.3984 -.9808 .1457 .5697 .3930 -.5347 78 ASP 78 -1.5212 -1.2276 999.9900 999.9900 .5431 -.7352 .2532 .3009 .2811 -.3303 79 GLY 79 -1.2283 999.9900 999.9900 999.9900 .5943 -.3170 .3735 .6932 .5511 .1082 80 LYS 80 -.7292 .2165 999.9900 1.4535 .8827 .6554 .3206 .6048 .4864 .6003 81 TYR 81 .2641 .8258 999.9900 999.9900 .2769 .4556 -.1488 .5427 .2545 .3521 82 LEU 82 -.3075 .5280 999.9900 999.9900 -1.2350 -.3382 -.1466 .5266 .2461 -.1269 83 GLN 83 -.1966 .9979 999.9900 1.3059 .2680 .5938 -1.3237 .1827 -.4450 .2057 84 PHE 84 -.2457 .8396 999.9900 999.9900 .0736 .2225 -1.1569 .5310 -.1723 .0083 85 ILE 85 .3543 .2838 999.9900 999.9900 .4509 .3630 -.0506 .4754 .2563 .3028 86 TYR 86 .3730 -.2802 999.9900 999.9900 .2066 .0998 .3107 -.1435 .0457 .0933 87 ASP 87 -.8144 -2.4630 999.9900 999.9900 -.5661 -1.2812 .3583 .4951 .4381 -.5980 88 ARG 88 -2.9267 .3075 999.9900 .1593 .2455 -.4110 .2204 -.0024 .0904 -.2624 89 ASP 89 -1.9072 -1.0010 999.9900 999.9900 -.5661 -1.1581 -1.5710 .4868 -.3706 -.9117 90 ARG 90 -.7709 -.4329 999.9900 .6901 .9385 .2229 .1324 -.7027 -.3547 .0778 91 THR 91 .1937 999.9900 -.8810 999.9900 -.0562 -.2478 .3113 .1710 .2295 -.0522 92 PHE 92 -.2986 .1608 999.9900 999.9900 .3981 .0867 -.2738 .6477 .2638 .1268 93 TYR 93 -.1387 .4149 999.9900 999.9900 -.4027 -.0422 .1295 .4969 .3438 .1000 94 VAL 94 .2313 999.9900 .1416 999.9900 -.1376 .0785 .1044 .6710 .4350 .2022 95 ILE 95 .4877 -.7522 999.9900 999.9900 -.4906 -.2517 -.0912 .3159 .1463 -.1061 96 ILE 96 .0813 -3.0500 999.9900 999.9900 .2717 -.8990 -.0858 .4510 .2274 -.4663 97 TYR 97 -1.0108 .8376 999.9900 999.9900 .6556 .1608 .3388 .5959 .4888 .2834 98 GLY 98 -.8931 999.9900 999.9900 999.9900 .3016 -.2958 .3129 .6389 .4940 .0901 99 HIS 99 -3.0884 -.0777 999.9900 999.9900 .5185 -.8825 .0358 .1893 .1253 -.4845 100 ASN 100 -.6931 -1.4522 999.9900 999.9900 .9106 -.4116 .6420 .4859 .5509 -.0214 101 MET 101 -2.2339 .3567 999.9900 .9587 .9122 -.0016 .6127 .0332 .2746 .1066 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 .5398 -.0700 .1914 .1998 Means: -.4878 -.3264 -.1280 .4047 -.1116 -.2110 -.1276 .3407 .1447 -.0898 2.00 refined_4