1 MET 1 999.9900 -2.5481 999.9900 .9587 .5203 -.3564 .6692 .5132 .5841 .0226 2 GLY 2 -2.4582 999.9900 999.9900 999.9900 .7883 -.8350 .5746 .4647 .5135 -.1577 3 HIS 3 -3.0884 -1.7284 999.9900 999.9900 .6686 -1.3827 .6795 .3332 .4775 -.6271 4 HIS 4 -1.6168 -3.1083 999.9900 999.9900 .6686 -1.3522 .6736 .3293 .4728 -.6107 5 HIS 5 .1408 -.1263 999.9900 999.9900 .6686 .2277 .6761 .3161 .4661 .3351 6 HIS 6 -1.1973 -3.1083 999.9900 999.9900 .6686 -1.2123 .6747 .3259 .4712 -.5273 7 HIS 7 -1.0475 .4588 999.9900 999.9900 .6686 .0266 .6775 .3268 .4729 .2168 8 HIS 8 -3.0884 -1.3248 999.9900 999.9900 .6686 -1.2482 .6789 .3316 .4763 -.5468 9 LEU 9 -1.9664 -2.9612 999.9900 999.9900 .9565 -1.3237 .6808 .1486 .3704 -.6283 10 GLU 10 -.7442 -.8493 999.9900 -1.0323 .6899 -.4840 .6813 .5264 .5909 -.1214 11 MET 11 -.2520 -1.5870 999.9900 1.7963 .5203 .1194 .6736 .5112 .5789 .2771 12 ALA 12 -.9610 999.9900 999.9900 999.9900 .7458 -.1076 .6703 .3179 .4648 .1933 13 SER 13 -1.0753 999.9900 .6576 999.9900 .6705 .0843 .6781 .5331 .5935 .2928 14 GLU 14 -3.2255 -2.1111 999.9900 -1.0323 .6899 -1.4198 .6791 .5188 .5856 -.7469 15 GLU 15 -3.2255 -.5578 999.9900 .3501 .6899 -.6858 .6756 .5202 .5849 -.2579 16 GLY 16 .9290 999.9900 999.9900 999.9900 .7883 .8586 .5915 .4655 .5215 .6936 17 GLN 17 -.4306 -2.6982 999.9900 1.3059 .5113 -.3279 .6772 .5124 .5810 -.0203 18 VAL 18 -.3909 999.9900 -1.0788 999.9900 .7810 -.2295 .6561 .1127 .3391 .0160 19 ILE 19 -.2299 -1.2277 999.9900 999.9900 .6034 -.2847 .6626 .0477 .3039 -.0288 20 ALA 20 -.7587 999.9900 999.9900 999.9900 .7458 -.0064 .6643 .3105 .4579 .2405 21 CYS 21 -.5218 999.9900 .1296 999.9900 .9108 .1729 .6757 .3160 .4659 .3021 22 HIS 22 -1.1973 .0128 999.9900 999.9900 .6686 -.1719 .6751 .3269 .4720 .0972 23 THR 23 -.8088 999.9900 -.8810 999.9900 .4476 -.4141 .6574 -.2558 .1247 -.1681 24 VAL 24 .7260 999.9900 -.5532 999.9900 .7810 .3180 .6604 .1190 .3446 .3467 25 GLU 25 .8604 -1.7714 999.9900 .3501 .6899 .0322 .6756 .5203 .5850 .2208 26 THR 26 .9379 999.9900 .0483 999.9900 .4476 .4779 .6583 -.2477 .1298 .3689 27 TRP 27 .9545 .0052 999.9900 999.9900 .9378 .6325 .6756 .1860 .3900 .5518 28 ASN 28 1.0488 -3.3254 999.9900 999.9900 .7518 -.5083 .6779 .3854 .5073 -.0923 29 GLU 29 .8604 -1.4588 999.9900 -1.0323 .6899 -.2352 .6757 .5242 .5873 .0432 30 GLN 30 .7370 -2.6982 999.9900 1.3059 .5113 -.0360 .6733 .5199 .5838 .1749 31 LEU 31 .9913 -1.3019 999.9900 999.9900 .9565 .2153 .6803 .1607 .3772 .2974 32 GLN 32 .7451 -1.7668 999.9900 1.3059 .5113 .1989 .6782 .5255 .5891 .3332 33 LYS 33 .6780 -.5697 999.9900 -.0397 .7460 .1550 .6741 .1692 .3796 .2312 34 ALA 34 -.1584 999.9900 999.9900 999.9900 .7458 .2937 .6575 .3274 .4649 .3931 35 ASN 35 .6990 -2.0766 999.9900 999.9900 .7518 -.2086 .6781 .3757 .5017 .0856 36 GLU 36 .6116 -2.1111 999.9900 -1.0323 .6899 -.4605 .6736 .5265 .5878 -.1070 37 SER 37 .2458 999.9900 -.7153 999.9900 .6705 .0670 .6771 .5312 .5920 .2819 38 LYS 38 -1.0405 -1.1755 999.9900 -.4035 .7460 -.4554 .6721 .1544 .3701 -.2072 39 THR 39 .2086 999.9900 -.8810 999.9900 .4476 -.0750 .6562 -.2635 .1197 .0336 40 LEU 40 -.3299 -3.3760 999.9900 999.9900 .9565 -.9165 .6802 .1600 .3767 -.3819 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .7810 -.0738 .6554 .1258 .3464 .1120 42 VAL 42 .3894 999.9900 .1416 999.9900 .7810 .4373 .6567 .1241 .3460 .4186 43 VAL 43 .2313 999.9900 -.2457 999.9900 .7810 .2556 .6635 .1164 .3444 .3093 44 ASP 44 -.3633 -1.4992 999.9900 999.9900 .8104 -.3507 .6778 .3839 .5063 .0019 45 PHE 45 -.0721 .0419 999.9900 999.9900 .7573 .2424 .6735 .1032 .3408 .3008 46 THR 46 -.2075 999.9900 -.8810 999.9900 .4476 -.2137 .6622 -.2569 .1261 -.0471 47 ALA 47 -.5338 999.9900 999.9900 999.9900 .7458 .1060 .6649 .3188 .4630 .2989 48 SER 48 .6980 999.9900 -.7153 999.9900 .6705 .2177 .6784 .5425 .5991 .3748 49 TRP 49 -1.3140 -1.6686 999.9900 999.9900 .9378 -.6816 .6754 .1883 .3913 -.2362 50 CYS 50 -1.0658 -2.0054 999.9900 .2382 .9108 -.4805 .6750 .3124 .4635 -.1558 51 GLY 51 -2.4582 999.9900 999.9900 999.9900 .7883 -.8350 .3392 .4721 .4130 -.2147 52 PRO 52 -1.1138 999.9900 999.9900 999.9900 .4496 -.3321 .5436 -.3763 .0070 -.1242 53 CYS 53 .2570 -2.0054 999.9900 .2382 .9108 -.1498 .6782 .3113 .4642 .0650 54 ARG 54 .0418 -.5720 999.9900 .1593 .8581 .1293 .6742 .5120 .5796 .2618 55 PHE 55 -1.4579 .5902 999.9900 999.9900 .7573 -.0368 .6748 .0966 .3375 .1322 56 ILE 56 -1.5193 -3.0500 999.9900 999.9900 .6034 -1.3220 .6588 .0482 .3026 -.6518 57 ALA 57 .9879 999.9900 999.9900 999.9900 .7458 .8668 .4832 .3293 .3934 .6365 58 PRO 58 -1.1138 999.9900 999.9900 999.9900 .4496 -.3321 .5273 -.4038 -.0158 -.1352 59 PHE 59 .7405 -1.6164 999.9900 999.9900 .7573 -.0395 .6743 .0870 .3317 .1286 60 PHE 60 .8041 -.1118 999.9900 999.9900 .7573 .4832 .6796 .1128 .3490 .4484 61 ALA 61 .9879 999.9900 999.9900 999.9900 .7458 .8668 .6622 .3112 .4574 .6768 62 ASP 62 .3270 -1.0010 999.9900 999.9900 .8104 .0455 .6709 .3671 .4937 .2349 63 LEU 63 .4996 -2.2115 999.9900 999.9900 .9565 -.2518 .6830 .1619 .3790 .0179 64 ALA 64 .7636 999.9900 999.9900 999.9900 .7458 .7547 .6626 .3185 .4619 .6226 65 LYS 65 .4938 -.1469 999.9900 -.4035 .7460 .0572 .6753 .1546 .3716 .1594 66 LYS 66 -.0075 1.0562 999.9900 -.4035 .7460 .1975 .6830 .1537 .3743 .2606 67 LEU 67 -1.7747 -1.1113 999.9900 999.9900 .9565 -.6432 .4868 .1497 .2902 -.2586 68 PRO 68 -.1156 999.9900 999.9900 999.9900 .4496 .1670 .5398 -.3817 .0023 .1230 69 ASN 69 -.8440 -1.8756 999.9900 999.9900 .7518 -.6559 .6753 .3841 .5054 -.1817 70 VAL 70 .3116 999.9900 -1.0788 999.9900 .7810 .0046 .6527 .1150 .3391 .1563 71 LEU 71 -.0792 -3.3760 999.9900 999.9900 .9565 -.8329 .6814 .1632 .3792 -.3308 72 PHE 72 .0966 -1.0645 999.9900 999.9900 .7573 -.0702 .6706 .0948 .3347 .1110 73 LEU 73 -.6392 -2.5464 999.9900 999.9900 .9565 -.7430 .6815 .1464 .3693 -.2802 74 LYS 74 -.1665 -1.9682 999.9900 .1731 .7460 -.2085 .6743 .1549 .3713 -.0305 75 VAL 75 .3116 999.9900 -.5532 999.9900 .7810 .1798 .6579 .1194 .3438 .2634 76 ASP 76 .1056 -2.8653 999.9900 999.9900 .8104 -.6498 .6793 .3846 .5074 -.1771 77 THR 77 .4802 999.9900 -.8810 999.9900 .4476 .0156 .6609 -.2652 .1207 .0885 78 ASP 78 -.5172 -2.3194 999.9900 999.9900 .8104 -.6754 .6786 .3884 .5093 -.1918 79 GLU 79 -2.8104 -1.7714 999.9900 .3501 .6899 -.8854 .6747 .5270 .5885 -.3900 80 LEU 80 -2.3851 -2.5464 999.9900 999.9900 .9565 -1.3250 .6810 .1605 .3774 -.6267 81 LYS 81 .9480 -2.1617 999.9900 .9771 .7460 .2973 .6764 .1552 .3724 .3312 82 SER 82 1.1864 999.9900 -.7153 999.9900 .6705 .3805 .6774 .5329 .5931 .4704 83 VAL 83 .9834 999.9900 -.5532 999.9900 .7810 .4038 .6571 .1130 .3397 .3963 84 ALA 84 .6648 999.9900 999.9900 999.9900 .7458 .7053 .6693 .3113 .4605 .5978 85 SER 85 1.0911 999.9900 -.7153 999.9900 .6705 .3488 .6796 .5326 .5938 .4517 86 ASP 86 .9921 -.5889 999.9900 999.9900 .8104 .4045 .6761 .3754 .5007 .4530 87 TRP 87 -1.3140 -.0877 999.9900 999.9900 .9378 -.1546 .6791 .1821 .3892 .0795 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .7458 -.4897 .6665 .3202 .4645 .0018 89 ILE 89 -.8315 -.2003 999.9900 999.9900 .6034 -.1428 .6536 .0381 .2946 .0527 90 GLN 90 -1.1624 -1.9601 999.9900 1.3059 .5113 -.3263 .6719 .5246 .5860 -.0181 91 ALA 91 -1.1448 999.9900 999.9900 999.9900 .7458 -.1995 .6651 .3180 .4626 .1460 92 MET 92 -.5247 .2906 999.9900 .9587 -1.9874 -.3157 .4885 .5128 .5026 -.0436 93 PRO 93 .3744 999.9900 999.9900 999.9900 .4496 .4120 .5572 -.3776 .0119 .2509 94 THR 94 .4909 999.9900 -.8810 999.9900 .4476 .0192 .6502 -.2450 .1280 .0925 95 PHE 95 -.2457 -.8691 999.9900 999.9900 .7573 -.1192 .6788 .0944 .3379 .0831 96 MET 96 -.2651 -.5067 999.9900 .9587 .5203 .1768 .6814 .5249 .5901 .3189 97 PHE 97 -.4973 -4.3038 999.9900 999.9900 .7573 -1.3479 .6804 .1062 .3454 -.6514 98 LEU 98 -1.2966 -3.3760 999.9900 999.9900 .9565 -1.2387 .6752 .1570 .3729 -.5768 99 LYS 99 -.6960 .2847 999.9900 .1731 .7460 .1362 .6768 .1607 .3758 .2169 100 GLU 100 -1.4945 -1.9198 999.9900 -1.0323 .6899 -.9392 .6735 .5213 .5847 -.4270 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .7883 .9511 .5800 .4665 .5169 .7372 102 LYS 102 -.3543 -1.9682 999.9900 -.4035 .7460 -.4767 .6745 .1474 .3670 -.2231 103 ILE 103 -1.3252 .9074 999.9900 999.9900 .6034 .0619 .6554 .0348 .2934 .1752 104 LEU 104 -2.1729 -1.2150 999.9900 999.9900 .9565 -.8105 .6742 .1635 .3763 -.3188 105 ASP 105 -.6293 -2.3194 999.9900 999.9900 .8104 -.7128 .6810 .3935 .5133 -.2128 106 LYS 106 -1.0774 -2.9005 999.9900 -.4035 .7460 -.8078 .6722 .1574 .3719 -.4585 107 VAL 107 -.0463 999.9900 .6672 999.9900 .7810 .4673 .6586 .1136 .3407 .4348 108 VAL 108 .3372 999.9900 -.5532 999.9900 .7810 .1884 .6585 .1131 .3403 .2673 109 GLY 109 -1.6434 999.9900 999.9900 999.9900 .7883 -.4276 .5720 .4665 .5134 .0459 110 ALA 110 -1.7252 999.9900 999.9900 999.9900 .7458 -.4897 .6607 .3083 .4551 -.0026 111 LYS 111 -.3609 -1.5918 999.9900 -.4035 .7460 -.4028 .6781 .1555 .3732 -.1686 112 LYS 112 1.0838 -2.1617 999.9900 -.4035 .7460 -.2278 .6800 .1584 .3757 -.0429 113 ASP 113 1.1285 -.3623 999.9900 999.9900 .8104 .5255 .6819 .3880 .5104 .5293 114 GLU 114 .6833 -2.3808 999.9900 -1.0323 .6899 -.5100 .6798 .5192 .5861 -.1402 115 LEU 115 .2355 -2.4128 999.9900 999.9900 .9565 -.4069 .6798 .1626 .3781 -.0757 116 GLN 116 .1632 .1368 999.9900 1.3059 .5113 .5293 .6786 .5208 .5865 .5527 117 SER 117 .8760 999.9900 -.7153 999.9900 .6705 .2770 .6755 .5337 .5928 .4081 118 THR 118 .7717 999.9900 .7650 999.9900 .4476 .6614 .6564 -.2455 .1303 .4790 119 ILE 119 .5785 .0606 999.9900 999.9900 .6034 .4142 .6482 .0373 .2918 .3856 120 ALA 120 .8001 999.9900 999.9900 999.9900 .7458 .7729 .6658 .3306 .4702 .6355 121 LYS 121 1.0429 -2.4344 999.9900 -.4035 .7460 -.2905 .6774 .1587 .3748 -.0881 122 HIS 122 .1567 .2086 999.9900 999.9900 .6686 .3447 .6777 .3247 .4718 .4073 123 LEU 123 -2.1729 -3.3760 999.9900 999.9900 .9565 -1.5308 .6786 .1563 .3739 -.7515 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .6588 .2523 .4265 .4555 Means: -.3065 -1.5121 -.4695 .0644 .7026 -.1965 .6584 .2386 .4140 .0534 2.00 analyzed_19