1 MET 1 999.9900 -1.7864 999.9900 .9587 .5203 -.1025 .2714 .5905 .4454 .1109 2 ALA 2 -1.0455 999.9900 999.9900 999.9900 .3801 -.3327 -.2274 .6984 .3126 -.0486 3 ASP 3 -.5648 -1.3328 999.9900 999.9900 -2.9873 -1.6283 .3501 .3063 .3245 -.8457 4 THR 4 -.0953 999.9900 .6346 999.9900 .1586 .2327 .2376 .6354 .4697 .3142 5 GLY 5 -3.4864 999.9900 999.9900 999.9900 -.5578 -2.0221 -.8192 .6116 -.0243 -1.0629 6 GLU 6 -.6163 .8332 999.9900 -1.0323 -2.5035 -.8297 -.2359 .6042 .2542 -.4918 7 VAL 7 .0764 999.9900 -.2457 999.9900 .6025 .1444 -.4859 .3046 -.0248 .0504 8 GLN 8 -.6665 -.0698 999.9900 1.3059 .5636 .2833 -.6421 .6105 .0886 .1836 9 PHE 9 .1414 .4845 999.9900 999.9900 .4513 .3591 .4136 .4922 .4594 .3966 10 MET 10 -.1025 -.2135 999.9900 .9587 -.1136 .1323 .1999 .6068 .4373 .2226 11 LYS 11 -.3099 -.1469 999.9900 .6906 -1.6664 -.1484 .4420 .4105 .4236 .0158 12 PRO 12 -.7236 999.9900 999.9900 999.9900 -.4005 -.5621 -.1942 .5061 .2143 -.2030 13 PHE 13 -.0017 .1164 999.9900 999.9900 .7193 .2780 .1379 .5705 .3903 .3085 14 ILE 14 .0813 .6227 999.9900 999.9900 -1.0155 -.1038 .4165 .2596 .3250 .0729 15 SER 15 .9506 999.9900 .3727 999.9900 .3749 .5661 .5589 .6702 .6238 .5855 16 GLU 16 .0468 1.1195 999.9900 -1.0323 -.1261 .0020 .1525 .5260 .3704 .1144 17 LYS 17 -2.0221 -.2695 999.9900 .1140 .6576 -.2812 .4845 .4403 .4587 -.0688 18 SER 18 .6370 999.9900 .8786 999.9900 .6931 .7363 -.0229 .3598 .2003 .5091 19 SER 19 .8349 999.9900 .3727 999.9900 .0747 .4274 .3426 .4993 .4340 .4248 20 LYS 20 -2.5748 .1761 999.9900 1.4535 -1.0384 -.1060 .6145 .3595 .4657 .0634 21 SER 21 -.4229 999.9900 .6576 999.9900 -.5437 -.1030 .2070 .4485 .3479 .0693 22 LEU 22 -.2787 -2.2115 999.9900 999.9900 -.1229 -.8710 -.0512 .1284 .0536 -.5072 23 GLU 23 -.9070 -.6022 999.9900 -1.0323 .3568 -.5462 -.6238 .5624 .0681 -.3744 24 ILE 24 .0718 .6227 999.9900 999.9900 .5300 .4082 .1088 .4935 .3332 .3654 25 PRO 25 .1514 999.9900 999.9900 999.9900 .2426 .1970 .5495 .3250 .4186 .3171 26 LEU 26 1.1349 -1.9980 999.9900 999.9900 .9565 .0311 .3952 .4782 .4436 .1933 27 GLY 27 .2494 999.9900 999.9900 999.9900 .4101 .3297 .5715 .6830 .6334 .4785 28 PHE 28 -.4427 .3244 999.9900 999.9900 .8956 .2591 .5105 .4866 .4965 .3549 29 ASN 29 .7786 .1235 999.9900 999.9900 .0387 .3136 -.0147 .4462 .2542 .2745 30 GLU 30 .4426 -2.8418 999.9900 -1.0323 .4526 -.7447 -.4983 .1711 -.1078 -.5510 31 TYR 31 -.2520 .5297 999.9900 999.9900 .7784 .3521 .5781 .5293 .5496 .4327 32 PHE 32 -.0721 .2875 999.9900 999.9900 .1482 .1212 .6112 .3247 .4441 .2599 33 PRO 33 -.4724 999.9900 999.9900 999.9900 .4496 -.0114 .1556 .5044 .3590 .1593 34 ALA 34 .7636 999.9900 999.9900 999.9900 -.2694 .2471 -.7083 .0515 -.2651 -.0407 35 PRO 35 -.3960 999.9900 999.9900 999.9900 .2426 -.0767 .3006 .4660 .3971 .1533 36 PHE 36 -.6534 .9147 999.9900 999.9900 .7193 .3269 -.0026 .4665 .2711 .2889 37 PRO 37 .0120 999.9900 999.9900 999.9900 .3519 .1819 .1561 .5161 .3661 .2590 38 ILE 38 -4.2337 -.0414 999.9900 999.9900 .3195 -1.3185 .0034 .3483 .2046 -.7208 39 THR 39 .3976 999.9900 -.8810 999.9900 .2056 -.0926 -.2426 .5501 .2198 .0059 40 VAL 40 -.0523 999.9900 .7395 999.9900 .8960 .5278 -.0650 -.4517 -.2906 .2133 41 ASP 41 -.5526 -.5192 999.9900 999.9900 .6026 -.1564 .1881 .4209 .3239 .0280 42 LEU 42 .1006 -1.2835 999.9900 999.9900 .4504 -.2442 -.2357 .3715 .1185 -.1193 43 LEU 43 -.8682 -1.5832 999.9900 999.9900 .6708 -.5935 -.9019 .4894 -.0903 -.4386 44 ASP 44 -1.2094 -1.3328 999.9900 999.9900 -.1266 -.8896 .3138 -.1708 .0311 -.5051 45 TYR 45 -.3830 .5380 999.9900 999.9900 .2066 .1205 .1547 .5097 .3618 .2052 46 SER 46 -.8144 999.9900 -.0289 999.9900 .3425 -.1669 .1053 .1488 .1306 -.0493 47 GLY 47 -1.8567 999.9900 999.9900 999.9900 .0351 -.9108 .3324 .6839 .5277 -.2013 48 ARG 48 -.3796 .1897 999.9900 .5548 .4407 .2721 .4407 .6591 .5681 .3515 49 SER 49 -.2734 999.9900 -.7153 999.9900 .6705 -.1061 .5285 .6256 .5851 .1672 50 TRP 50 .1337 -1.3095 999.9900 999.9900 -1.6678 -.9479 -.1061 .1219 .0269 -.5656 51 THR 51 -.5830 999.9900 .4804 999.9900 -2.0584 -.7203 .0208 .3213 .1961 -.3638 52 VAL 52 -.5494 999.9900 .2799 999.9900 .6503 .1269 -.3907 .5400 .1522 .1060 53 ARG 53 -.5383 .7037 999.9900 .1593 -.3418 .0284 .4912 .2660 .3598 .1285 54 MET 54 -.3206 .8879 999.9900 .9587 .9122 .6095 -.2203 .4500 .1707 .4446 55 LYS 55 -.1665 1.1488 999.9900 .8634 -.4103 .4597 .4663 .5878 .5372 .4790 56 LYS 56 -.8010 .3679 999.9900 .2495 -.1497 -.0168 -1.9534 .0097 -.8083 -.2896 57 ARG 57 -1.5415 .8164 999.9900 .1593 -.1565 -.1126 -.0064 .5799 .3356 .0015 58 GLY 58 -1.3851 999.9900 999.9900 999.9900 .4303 -.4774 -.2392 .6433 .2511 -.1377 59 GLU 59 -.6726 -.7859 999.9900 -1.0323 .2101 -.5702 .1851 .5780 .4143 -.2529 60 LYS 60 -.8956 .1550 999.9900 .3240 .8827 .1580 -.4006 .5716 .1665 .1373 61 VAL 61 .4158 999.9900 .6672 999.9900 -.4490 .2113 -.2843 .6120 .2385 .1923 62 PHE 62 .1032 .8190 999.9900 999.9900 .1482 .3568 -2.4771 .2892 -.8634 -.2235 63 LEU 63 -.8349 -1.0000 999.9900 999.9900 -3.2047 -1.6799 -.2619 -.0458 -.1358 -1.0695 64 THR 64 -4.2065 999.9900 .6346 999.9900 .0022 -1.1899 .4773 .3419 .3983 -.5501 65 VAL 65 -.4485 999.9900 .2799 999.9900 -.0858 -.0848 .0075 .6269 .3688 .0760 66 GLY 66 -1.1938 999.9900 999.9900 999.9900 -.9224 -1.0581 .0531 .5739 .3424 -.3723 67 TRP 67 .9492 -.0877 999.9900 999.9900 .4467 .4361 .1137 .5281 .3555 .3900 68 GLU 68 .6833 .8332 999.9900 1.7325 -.3984 .7126 .3126 .1589 .2230 .5537 69 ASN 69 1.1678 -.1227 999.9900 999.9900 .4840 .5097 -.1577 .5620 .2621 .3867 70 PHE 70 .6259 .1483 999.9900 999.9900 .7573 .5105 .4195 .4394 .4311 .4781 71 VAL 71 1.0462 999.9900 -.5532 999.9900 .5258 .3396 -.4543 .5004 .1026 .2130 72 LYS 72 .8536 .2165 999.9900 .6906 -.4892 .3924 .5987 .4446 .5088 .4293 73 ASP 73 .2706 -.4551 999.9900 999.9900 -.7687 -.3177 .5255 .4400 .4756 .0025 74 ASN 74 .3429 .0628 999.9900 999.9900 -.0996 .1020 .1922 .5432 .3969 .2083 75 ASN 75 -2.3558 -.3237 999.9900 999.9900 .5588 -.7069 -.4780 .2548 -.0505 -.4688 76 LEU 76 -2.2364 -1.6462 999.9900 999.9900 .0933 -1.2631 -.2094 .0383 -.0649 -.7921 77 GLU 77 -.9196 1.1195 999.9900 -1.0323 -.1261 -.2397 .4524 .3190 .3746 -.0312 78 ASP 78 -.7312 -1.7105 999.9900 999.9900 -.2530 -.8982 .1856 .5768 .4138 -.3864 79 GLY 79 -1.3026 999.9900 999.9900 999.9900 -.3452 -.8239 -.1095 .5451 .2542 -.3030 80 LYS 80 -.5681 1.1488 999.9900 .1140 .6805 .2979 .1504 .4394 .3190 .2970 81 TYR 81 .1219 .2322 999.9900 999.9900 -.1498 .0681 .6535 .6315 .6406 .2979 82 LEU 82 -.3075 .8730 999.9900 999.9900 -2.5031 -.6459 .6549 .4940 .5610 -.1577 83 GLN 83 -.1966 1.1250 999.9900 1.3059 .5636 .6995 -.1048 .0110 -.0372 .4507 84 PHE 84 -.2457 .1608 999.9900 999.9900 .3416 .0856 -.2734 .6157 .2453 .1198 85 ILE 85 -.2299 .6227 999.9900 999.9900 1.0081 .4670 .1481 .6078 .4163 .4314 86 TYR 86 .0214 .7834 999.9900 999.9900 -.2672 .1792 .2427 .2854 .2676 .2131 87 ASP 87 -.5406 -.4551 999.9900 999.9900 .1786 -.2724 .2555 .4756 .3839 -.0172 88 ARG 88 -1.4318 .0264 999.9900 .1593 .7064 -.0761 -.0051 .2060 .1180 -.0257 89 ASP 89 -.8696 -.4551 999.9900 999.9900 .3772 -.3158 -4.8872 .2412 -1.8957 -1.1187 90 ARG 90 -2.9267 1.0644 999.9900 .5548 -.4506 -.2407 .3848 .5012 .4527 -.0453 91 THR 91 .3363 999.9900 .0483 999.9900 .9813 .4553 .4884 .5217 .5078 .4752 92 PHE 92 -.0803 .8160 999.9900 999.9900 -.7419 -.0021 -.1523 .5357 .2491 .0754 93 TYR 93 .0500 -.0856 999.9900 999.9900 -.5629 -.1995 -.1669 .4205 .1758 -.0690 94 VAL 94 .5686 999.9900 .4980 999.9900 .3827 .4831 -.0925 .6706 .3527 .4055 95 ILE 95 .2768 -2.2551 999.9900 999.9900 .3195 -.5529 -.0277 .4647 .2596 -.2443 96 ILE 96 -.3198 -1.7297 999.9900 999.9900 .2717 -.5926 -.3124 .4152 .1121 -.3350 97 TYR 97 -.3077 -.5727 999.9900 999.9900 .1301 -.2501 -.0905 .4917 .2491 -.0698 98 GLY 98 -1.8567 999.9900 999.9900 999.9900 .4303 -.7132 -.0311 .5826 .3098 -.2187 99 HIS 99 -3.0884 -.4813 999.9900 999.9900 -1.6368 -1.7355 .3029 .2936 .2975 -.9220 100 ASN 100 -.4928 -.2320 999.9900 999.9900 -1.3432 -.6893 .3736 .3678 .3702 -.2653 101 MET 101 -1.1708 .8879 999.9900 .9587 .3104 .2466 -.0159 .4090 .2319 .2299 102 CYS 102 999.9900 999.9900 1.2918 999.9900 999.9900 1.2918 .2319 .3504 .2996 .6247 Means: -.4821 -.1165 .2848 .3631 -.0164 -.1169 -.0070 .4255 .2445 .0090 2.00 refined_4