1 MET 1 999.9900 -2.5481 999.9900 .9587 .5203 -.3564 .6731 .5088 .5835 .0225 2 GLY 2 -1.0150 999.9900 999.9900 999.9900 .7883 -.1133 .5785 .4712 .5189 .2057 3 HIS 3 -.1922 -3.1083 999.9900 999.9900 .6686 -.8773 .6818 .3167 .4688 -.3267 4 HIS 4 -3.0884 -1.0384 999.9900 999.9900 .6686 -1.1527 .6751 .3185 .4671 -.4929 5 HIS 5 -1.0475 -3.1083 999.9900 999.9900 .6686 -1.1624 .6767 .3169 .4668 -.4987 6 HIS 6 -.5879 -.7214 999.9900 999.9900 .6686 -.2136 .6714 .3202 .4666 .0702 7 HIS 7 -1.7665 -3.1083 999.9900 999.9900 .6686 -1.4021 .6799 .3320 .4769 -.6389 8 HIS 8 -1.1973 -2.4183 999.9900 999.9900 .6686 -.9823 .6779 .3211 .4698 -.3896 9 LEU 9 -3.7702 -2.9612 999.9900 999.9900 .9565 -1.9249 .6758 .1518 .3701 -.9894 10 GLU 10 -2.8104 -1.5476 999.9900 .3501 .6899 -.8295 .6777 .5257 .5890 -.3524 11 MET 11 -2.2339 -1.1064 999.9900 .9587 .5203 -.4653 .6774 .5219 .5867 -.1103 12 ALA 12 -1.6032 999.9900 999.9900 999.9900 .7458 -.4287 .6714 .3138 .4628 .0320 13 SER 13 -2.1138 999.9900 -.7153 999.9900 .6705 -.7195 .6778 .5361 .5951 -.1889 14 GLU 14 -3.2255 -1.6501 999.9900 -1.0323 .6899 -1.3045 .6797 .5262 .5902 -.6687 15 GLU 15 -2.3953 -1.9198 999.9900 -1.0323 .6899 -1.1644 .6768 .5157 .5828 -.5775 16 GLY 16 .9290 999.9900 999.9900 999.9900 .7883 .8586 .5729 .4715 .5165 .6904 17 GLN 17 -.3034 -2.2325 999.9900 1.3059 .5113 -.1797 .6780 .5310 .5923 .0817 18 VAL 18 .0815 999.9900 .3968 999.9900 .7810 .4198 .6555 .1277 .3476 .4085 19 ILE 19 -.2299 .9074 999.9900 999.9900 .6034 .4270 .6598 .0370 .2965 .3955 20 ALA 20 -.7587 999.9900 999.9900 999.9900 .7458 -.0064 .6663 .3063 .4563 .2399 21 CYS 21 -.5218 999.9900 .1296 999.9900 .9108 .1729 .6793 .3057 .4614 .3007 22 HIS 22 -.7145 .4588 999.9900 999.9900 .6686 .1376 .6810 .3218 .4715 .2831 23 THR 23 -.8088 999.9900 -.8810 999.9900 .4476 -.4141 .6566 -.2410 .1330 -.1653 24 VAL 24 .7260 999.9900 -1.0788 999.9900 .7810 .1428 .6522 .1062 .3337 .2373 25 GLU 25 .7157 -1.7714 999.9900 -1.0323 .6899 -.3495 .6756 .5235 .5869 -.0332 26 THR 26 .7717 999.9900 .4804 999.9900 .4476 .5666 .6560 -.2554 .1244 .4201 27 TRP 27 .3500 -3.3859 999.9900 999.9900 .9378 -.6994 .6773 .1843 .3897 -.2473 28 ASN 28 1.0488 -2.0766 999.9900 999.9900 .7518 -.0920 .6755 .3818 .5041 .1562 29 GLU 29 .7157 -1.3804 999.9900 1.1588 .6899 .2960 .6754 .5157 .5822 .3958 30 GLN 30 .7370 -2.6982 999.9900 1.3059 .5113 -.0360 .6838 .5196 .5880 .1766 31 LEU 31 .8182 -2.3037 999.9900 999.9900 .9565 -.1763 .6797 .1413 .3656 .0584 32 GLN 32 .7451 -.9749 999.9900 1.3059 .5113 .3968 .6714 .5218 .5841 .4634 33 LYS 33 .8536 .8596 999.9900 .1140 .7460 .5374 .6789 .1551 .3733 .5030 34 ALA 34 -.2135 999.9900 999.9900 999.9900 .7458 .2661 .6705 .3210 .4666 .3809 35 ASN 35 1.1272 -1.1653 999.9900 999.9900 .7518 .2379 .6766 .3802 .5037 .3541 36 GLU 36 .1449 .8592 999.9900 -1.0323 .6899 .1654 .6783 .5267 .5899 .3111 37 SER 37 -.3643 999.9900 -.7153 999.9900 .6705 -.1364 .6757 .5305 .5910 .1594 38 LYS 38 -1.3259 -1.1755 999.9900 -.4035 .7460 -.5125 .6705 .1437 .3632 -.2497 39 THR 39 -.6341 999.9900 -.8810 999.9900 .4476 -.3558 .6575 -.2577 .1236 -.1336 40 LEU 40 -.1625 -3.3760 999.9900 999.9900 .9565 -.8607 .6754 .1529 .3706 -.3507 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .7810 .0046 .6649 .1171 .3453 .1592 42 VAL 42 -.1406 999.9900 -.0276 999.9900 .7810 .2043 .6605 .1384 .3559 .2824 43 VAL 43 -.3818 999.9900 .5873 999.9900 .7810 .3289 .6544 .1415 .3552 .3565 44 ASP 44 -.2609 .3593 999.9900 999.9900 .8104 .3029 .6763 .3853 .5066 .3941 45 PHE 45 -.0400 .2658 999.9900 999.9900 .7573 .3277 .6718 .1032 .3401 .3516 46 THR 46 -.5830 999.9900 -.8810 999.9900 .4476 -.3388 .6629 -.2483 .1314 -.1204 47 ALA 47 -.7246 999.9900 999.9900 999.9900 .7458 .0106 .6642 .3228 .4651 .2520 48 SER 48 .6980 999.9900 -.7153 999.9900 .6705 .2177 .6718 .5262 .5869 .3702 49 TRP 49 -1.3140 -1.6686 999.9900 999.9900 .9378 -.6816 .6715 .1791 .3842 -.2388 50 CYS 50 -1.0658 -2.0054 999.9900 .2382 .9108 -.4805 .6821 .3259 .4743 -.1524 51 GLY 51 -2.2927 999.9900 999.9900 999.9900 .7883 -.7522 .3519 .4683 .4166 -.1710 52 PRO 52 -.4052 999.9900 999.9900 999.9900 .4496 .0222 .5502 -.3455 .0277 .0623 53 CYS 53 .4024 -1.5342 999.9900 .2382 .9108 .0043 .6733 .3135 .4634 .1673 54 ARG 54 .6041 -1.8960 999.9900 .1593 .8581 -.0230 .6790 .5231 .5881 .1553 55 PHE 55 -1.4579 -1.0890 999.9900 999.9900 .7573 -.5965 .6735 .1078 .3435 -.2017 56 ILE 56 -1.5441 -3.0500 999.9900 999.9900 .6034 -1.3302 .6599 .0395 .2980 -.6583 57 ALA 57 .7636 999.9900 999.9900 999.9900 .7458 .7547 .4792 .3170 .3846 .5764 58 PRO 58 -1.1138 999.9900 999.9900 999.9900 .4496 -.3321 .5421 -.3614 .0151 -.1208 59 PHE 59 1.0502 -1.0890 999.9900 999.9900 .7573 .2395 .6792 .1029 .3430 .3001 60 PHE 60 .6090 -.8691 999.9900 999.9900 .7573 .1657 .6733 .0887 .3323 .2518 61 ALA 61 .6496 999.9900 999.9900 999.9900 .7458 .6977 .6655 .3118 .4592 .5932 62 ASP 62 .9921 -1.7735 999.9900 999.9900 .8104 .0097 .6798 .3801 .5050 .2178 63 LEU 63 .8786 -2.9612 999.9900 999.9900 .9565 -.3754 .6724 .1555 .3708 -.0596 64 ALA 64 .5799 999.9900 999.9900 999.9900 .7458 .6629 .6665 .3285 .4693 .5802 65 LYS 65 -.0957 -.9951 999.9900 .4996 .7460 .1309 .6734 .1592 .3735 .2124 66 LYS 66 -.4760 -1.8181 999.9900 -.4035 .7460 -.4710 .6709 .1457 .3645 -.2198 67 LEU 67 -.5127 -2.9612 999.9900 999.9900 .9565 -.8391 .4952 .1538 .2961 -.3737 68 PRO 68 -5.1268 999.9900 999.9900 999.9900 .4496 -2.3386 .5428 -.3883 -.0003 -1.1307 69 ASN 69 -2.3558 -2.7010 999.9900 999.9900 .7518 -1.4350 .6766 .3753 .5009 -.6506 70 VAL 70 -.4002 999.9900 -.2457 999.9900 .7810 .0450 .6570 .1251 .3467 .1834 71 LEU 71 .0762 -2.9612 999.9900 999.9900 .9565 -.6428 .6781 .1507 .3705 -.2199 72 PHE 72 .1097 -3.6820 999.9900 999.9900 .7573 -.9383 .6787 .1074 .3455 -.4058 73 LEU 73 -.5178 -2.9612 999.9900 999.9900 .9565 -.8408 .6766 .1588 .3746 -.3374 74 LYS 74 -.2075 -2.9005 999.9900 -.4035 .7460 -.6338 .6766 .1515 .3703 -.3344 75 VAL 75 .1158 999.9900 -1.0788 999.9900 .7810 -.0606 .6561 .1162 .3412 .1181 76 ASP 76 -.1054 -2.6388 999.9900 999.9900 .8104 -.6446 .6804 .3836 .5073 -.1740 77 THR 77 .3736 999.9900 .0483 999.9900 .4476 .2898 .6551 -.2591 .1218 .2531 78 ASP 78 .8349 -1.0785 999.9900 999.9900 .8104 .1889 .6747 .3803 .5030 .3244 79 GLU 79 -2.2616 -1.7714 999.9900 1.1588 .6899 -.5461 .6778 .5229 .5874 -.1639 80 LEU 80 -2.3851 -2.0611 999.9900 999.9900 .9565 -1.1632 .6739 .1555 .3715 -.5320 81 LYS 81 .6780 -.3256 999.9900 -.4035 .7460 .0583 .6803 .1458 .3685 .1596 82 SER 82 1.1864 999.9900 -.7153 999.9900 .6705 .3805 .6805 .5353 .5958 .4715 83 VAL 83 .2188 999.9900 -.2457 999.9900 .7810 .2514 .6571 .1132 .3398 .3049 84 ALA 84 .6648 999.9900 999.9900 999.9900 .7458 .7053 .6686 .3255 .4684 .6012 85 SER 85 1.0911 999.9900 .3727 999.9900 .6705 .7114 .6774 .5295 .5911 .6682 86 ASP 86 .9343 -3.1847 999.9900 999.9900 .8104 -.4800 .6712 .3804 .5016 -.0777 87 TRP 87 -1.3140 -.0877 999.9900 999.9900 .9378 -.1546 .6731 .1912 .3920 .0801 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .7458 -.4897 .6645 .3276 .4680 .0032 89 ILE 89 -2.7096 -.0414 999.9900 999.9900 .6034 -.7159 .6545 .0460 .2995 -.2894 90 GLN 90 -.8581 -2.2325 999.9900 1.3059 .5113 -.3184 .6775 .5275 .5900 -.0114 91 ALA 91 -.7843 999.9900 999.9900 999.9900 .7458 -.0193 .6664 .3126 .4600 .2351 92 MET 92 -.6588 -2.5481 999.9900 .9587 -1.9874 -1.0589 .4755 .5154 .4988 -.5408 93 PRO 93 .4197 999.9900 999.9900 999.9900 .4496 .4347 .5188 -.3762 -.0033 .2530 94 THR 94 .4909 999.9900 -.8810 999.9900 .4476 .0192 .6566 -.2569 .1237 .0914 95 PHE 95 -.0168 -.1548 999.9900 999.9900 .7573 .1953 .6805 .1095 .3474 .2752 96 MET 96 -.7980 -1.1064 999.9900 .9587 .5203 -.1063 .6802 .5197 .5866 .1291 97 PHE 97 .0900 .0765 999.9900 999.9900 .7573 .3079 .6794 .1093 .3469 .3425 98 LEU 98 -.7230 -2.7185 999.9900 999.9900 .9565 -.8283 .6785 .1575 .3746 -.3298 99 LYS 99 -.6960 .4083 999.9900 .7184 .7460 .3791 .6750 .1591 .3740 .3899 100 GLU 100 -1.4945 .6231 999.9900 .3501 .6899 .0422 .6769 .5179 .5841 .2272 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .7883 .9511 .5730 .4607 .5106 .7340 102 LYS 102 -.3350 -1.9682 999.9900 -.4035 .7460 -.4728 .6783 .1453 .3674 -.2201 103 ILE 103 -1.3252 .9074 999.9900 999.9900 .6034 .0619 .6511 .0542 .3029 .1782 104 LEU 104 -2.5767 -3.3760 999.9900 999.9900 .9565 -1.6654 .6771 .1537 .3718 -.8331 105 ASP 105 -1.0188 -.9533 999.9900 999.9900 .8104 -.3872 .6732 .3778 .5009 -.0221 106 LYS 106 -.3099 -1.5918 999.9900 -.4035 .7460 -.3926 .6777 .1512 .3706 -.1620 107 VAL 107 -.0463 999.9900 .9747 999.9900 .7810 .5698 .6530 .1347 .3507 .4994 108 VAL 108 .3372 999.9900 -.5532 999.9900 .7810 .1884 .6599 .1144 .3417 .2679 109 GLY 109 -.2363 999.9900 999.9900 999.9900 .7883 .2760 .5837 .4683 .5196 .4010 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 .7458 -.3521 .6704 .3217 .4670 .0720 111 LYS 111 -.9887 -1.3520 999.9900 -.4035 .7460 -.4803 .6779 .1462 .3677 -.2254 112 LYS 112 .8536 -1.1755 999.9900 -.4035 .7460 -.0766 .6750 .1615 .3754 .0648 113 ASP 113 .6354 -2.6388 999.9900 999.9900 .8104 -.3977 .6774 .3845 .5065 -.0262 114 GLU 114 .8733 -1.6501 999.9900 -1.0323 .6899 -.2798 .6760 .5133 .5811 .0117 115 LEU 115 .2355 -2.7185 999.9900 999.9900 .9565 -.5088 .6716 .1480 .3662 -.1414 116 GLN 116 .1632 .0182 999.9900 1.3059 .5113 .4996 .6799 .5176 .5853 .5327 117 SER 117 .8651 999.9900 -.7153 999.9900 .6705 .2734 .6848 .5242 .5911 .4059 118 THR 118 .7717 999.9900 -.2947 999.9900 .4476 .3082 .6621 -.2697 .1186 .2634 119 ILE 119 1.0115 -.5232 999.9900 999.9900 .6034 .3639 .6647 .0425 .3017 .3598 120 ALA 120 .5364 999.9900 999.9900 999.9900 .7458 .6411 .6629 .3166 .4609 .5654 121 LYS 121 1.2214 -2.9005 999.9900 -.4035 .7460 -.3480 .6790 .1552 .3734 -.1294 122 HIS 122 .1079 -1.1713 999.9900 999.9900 .6686 -.1316 .6787 .3209 .4700 .1210 123 LEU 123 -.9215 -2.9612 999.9900 999.9900 .9565 -.9754 .6770 .1570 .3737 -.4184 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .6612 .2457 .4238 .4535 Means: -.3814 -1.6138 -.3631 .0960 .7026 -.2297 .6584 .2385 .4140 .0330 2.00 analyzed_19