1 MET 1 999.9900 -2.5481 999.9900 .9587 .5203 -.3564 .6762 .5073 .5841 .0229 2 GLY 2 -.9638 999.9900 999.9900 999.9900 .7883 -.0878 .5916 .4717 .5250 .2219 3 HIS 3 -.3815 -3.1083 999.9900 999.9900 .6686 -.9404 .6836 .3314 .4781 -.3613 4 HIS 4 -.6280 -2.0147 999.9900 999.9900 .6686 -.6580 .6737 .3227 .4689 -.1956 5 HIS 5 -3.0884 -3.1083 999.9900 999.9900 .6686 -1.8427 .6790 .3247 .4723 -.9049 6 HIS 6 -.8643 -3.1083 999.9900 999.9900 .6686 -1.1013 .6787 .3236 .4715 -.4603 7 HIS 7 -.2681 -2.0147 999.9900 999.9900 .6686 -.5381 .6752 .3215 .4689 -.1235 8 HIS 8 -.5497 -3.1083 999.9900 999.9900 .6686 -.9965 .6737 .3244 .4700 -.3983 9 LEU 9 -.2717 -2.9612 999.9900 999.9900 .9565 -.7588 .6711 .1525 .3686 -.2905 10 GLU 10 -.7635 -1.7714 999.9900 1.1588 .6899 -.1715 .6768 .5197 .5852 .0851 11 MET 11 -.9774 -2.5481 999.9900 .9587 .5203 -.5116 .6767 .5167 .5833 -.1422 12 ALA 12 -1.3571 999.9900 999.9900 999.9900 .7458 -.3056 .6660 .3153 .4614 .0925 13 SER 13 -.2734 999.9900 -.7153 999.9900 .6705 -.1061 .6754 .5336 .5927 .1782 14 GLU 14 -1.1499 -1.5476 999.9900 .3501 .6899 -.4144 .6758 .5236 .5870 -.0763 15 GLU 15 -1.1499 -1.0866 999.9900 .3501 .6899 -.2991 .6749 .5201 .5846 -.0002 16 GLY 16 1.1448 999.9900 999.9900 999.9900 .7883 .9665 .5953 .4749 .5284 .7508 17 GLN 17 -.3034 -2.6982 999.9900 1.3059 .5113 -.2961 .6771 .5228 .5871 .0026 18 VAL 18 .0815 999.9900 -.0276 999.9900 .7810 .2783 .6576 .1385 .3548 .3262 19 ILE 19 -.4647 -1.5368 999.9900 999.9900 .6034 -.4660 .6564 .0367 .2949 -.1410 20 ALA 20 -.7843 999.9900 999.9900 999.9900 .7458 -.0193 .6644 .3328 .4710 .2397 21 CYS 21 -.0010 999.9900 .8629 999.9900 .9108 .5909 .6752 .3086 .4613 .5513 22 HIS 22 -.7145 1.2903 999.9900 999.9900 .6686 .4148 .6767 .3135 .4649 .4469 23 THR 23 -.5707 999.9900 -.8810 999.9900 .4476 -.3347 .6605 -.2584 .1244 -.1204 24 VAL 24 .3707 999.9900 -1.0788 999.9900 .7810 .0243 .6592 .1196 .3444 .1703 25 GLU 25 .7157 -2.3808 999.9900 .3501 .6899 -.1563 .6793 .5287 .5914 .0971 26 THR 26 1.2375 999.9900 -.8810 999.9900 .4476 .2680 .6497 -.2572 .1207 .2393 27 TRP 27 .3500 .0052 999.9900 999.9900 .9378 .4310 .6841 .1927 .3974 .4339 28 ASN 28 1.0488 -2.0766 999.9900 999.9900 .7518 -.0920 .6797 .3821 .5061 .1572 29 GLU 29 .8604 -2.1111 999.9900 1.1588 .6899 .1495 .6750 .5209 .5851 .2990 30 GLN 30 .7370 -2.6982 999.9900 1.3059 .5113 -.0360 .6758 .5127 .5806 .1741 31 LEU 31 .9913 -1.3019 999.9900 999.9900 .9565 .2153 .6785 .1652 .3791 .2979 32 GLN 32 1.0064 -1.4944 999.9900 1.3059 .5113 .3323 .6761 .5214 .5859 .4211 33 LYS 33 .6780 -2.1617 999.9900 -.4035 .7460 -.3089 .6801 .1633 .3786 -.1002 34 ALA 34 .5364 999.9900 999.9900 999.9900 .7458 .6411 .6663 .3223 .4656 .5677 35 ASN 35 -.1896 -3.3254 999.9900 999.9900 .7518 -.9211 .6767 .3829 .5053 -.3407 36 GLU 36 .6116 -2.3808 999.9900 -1.0323 .6899 -.5279 .6751 .5271 .5887 -.1516 37 SER 37 .4533 999.9900 -.7153 999.9900 .6705 .1362 .6841 .5329 .5959 .3251 38 LYS 38 -1.0405 -.9951 999.9900 .1731 .7460 -.1887 .6739 .1641 .3765 -.0151 39 THR 39 -.1996 999.9900 -.8810 999.9900 .4476 -.2110 .6580 -.2492 .1288 -.0448 40 LEU 40 -.1625 -3.3760 999.9900 999.9900 .9565 -.8607 .6711 .1528 .3688 -.3516 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .7810 .0046 .6613 .1305 .3517 .1612 42 VAL 42 .4158 999.9900 -.5532 999.9900 .7810 .2146 .6562 .1098 .3375 .2819 43 VAL 43 -.1306 999.9900 -1.0788 999.9900 .7810 -.1428 .6625 .1307 .3523 .0730 44 ASP 44 -.2609 -1.3328 999.9900 999.9900 .8104 -.2611 .6720 .3727 .4974 .0523 45 PHE 45 -.2560 .0419 999.9900 999.9900 .7573 .1811 .6824 .1034 .3447 .2658 46 THR 46 -.0676 999.9900 -.8810 999.9900 .4476 -.1670 .6597 -.2672 .1190 -.0217 47 ALA 47 -.5406 999.9900 999.9900 999.9900 .7458 .1026 .6700 .3160 .4635 .2978 48 SER 48 .7489 999.9900 -.7153 999.9900 .6705 .2347 .6780 .5325 .5931 .3829 49 TRP 49 -1.3140 -3.3859 999.9900 999.9900 .9378 -1.2540 .6791 .1929 .3955 -.5780 50 CYS 50 -1.0658 -2.0054 999.9900 .2382 .9108 -.4805 .6809 .3140 .4669 -.1545 51 GLY 51 -1.6434 999.9900 999.9900 999.9900 .7883 -.4276 .3538 .4750 .4211 -.0066 52 PRO 52 -1.1138 999.9900 999.9900 999.9900 .4496 -.3321 .5590 -.3427 .0330 -.1120 53 CYS 53 -.1941 -1.0630 999.9900 .2382 .9108 -.0270 .6755 .3185 .4673 .1476 54 ARG 54 .6041 -2.8571 999.9900 .6901 .8581 -.0030 .6775 .5135 .5818 .1680 55 PHE 55 .1779 -.8691 999.9900 999.9900 .7573 .0220 .6801 .1108 .3480 .1714 56 ILE 56 -1.5441 -3.0500 999.9900 999.9900 .6034 -1.3302 .6566 .0493 .3023 -.6570 57 ALA 57 .3637 999.9900 999.9900 999.9900 .7458 .5548 .4783 .3195 .3857 .4768 58 PRO 58 -1.1138 999.9900 999.9900 999.9900 .4496 -.3321 .5383 -.3651 .0113 -.1227 59 PHE 59 .4032 -2.6964 999.9900 999.9900 .7573 -.5120 .6788 .1081 .3459 -.1498 60 PHE 60 .6090 -.4306 999.9900 999.9900 .7573 .3119 .6751 .0982 .3386 .3418 61 ALA 61 .6496 999.9900 999.9900 999.9900 .7458 .6977 .6721 .3198 .4666 .5968 62 ASP 62 .6354 -2.1980 999.9900 999.9900 .8104 -.2507 .6787 .3879 .5091 .0629 63 LEU 63 .4996 -2.2115 999.9900 999.9900 .9565 -.2518 .6689 .1670 .3761 .0161 64 ALA 64 .6648 999.9900 999.9900 999.9900 .7458 .7053 .6635 .3092 .4568 .5958 65 LYS 65 -.4018 -1.2293 999.9900 .3240 .7460 -.0474 .6769 .1493 .3691 .0842 66 LYS 66 .0419 -.8530 999.9900 -.4035 .7460 -.1744 .6790 .1566 .3742 -.0052 67 LEU 67 -1.7747 -1.8410 999.9900 999.9900 .9565 -.8864 .4799 .1582 .2922 -.4042 68 PRO 68 -.1497 999.9900 999.9900 999.9900 .4496 .1500 .5328 -.3645 .0094 .1171 69 ASN 69 -.0784 -1.3461 999.9900 999.9900 .7518 -.2242 .6793 .3848 .5075 .0783 70 VAL 70 .3116 999.9900 -1.0788 999.9900 .7810 .0046 .6539 .1200 .3425 .1576 71 LEU 71 -.4065 -2.2115 999.9900 999.9900 .9565 -.5538 .6771 .1470 .3679 -.1675 72 PHE 72 .1161 -1.2830 999.9900 999.9900 .7573 -.1365 .6803 .0921 .3372 .0726 73 LEU 73 -.5178 -2.9612 999.9900 999.9900 .9565 -.8408 .6742 .1515 .3693 -.3393 74 LYS 74 -.3286 -1.4228 999.9900 .1731 .7460 -.1319 .6804 .1461 .3687 .0239 75 VAL 75 .3894 999.9900 .5873 999.9900 .7810 .5859 .6548 .1184 .3419 .5062 76 ASP 76 -.0277 -2.0928 999.9900 999.9900 .8104 -.4367 .6755 .3797 .5029 -.0510 77 THR 77 -.1166 999.9900 .4804 999.9900 .4476 .2705 .6574 -.2534 .1261 .2431 78 ASP 78 .6418 -1.8420 999.9900 999.9900 .8104 -.1299 .6706 .3656 .4927 .1293 79 GLU 79 -2.8104 -2.8418 999.9900 -1.0323 .6899 -1.4987 .6721 .5201 .5834 -.8004 80 LEU 80 -2.3851 -3.3760 999.9900 999.9900 .9565 -1.6015 .6793 .1540 .3729 -.7942 81 LYS 81 1.0838 -1.5918 999.9900 .3546 .7460 .1895 .6773 .1525 .3712 .2539 82 SER 82 .9076 999.9900 -.7153 999.9900 .6705 .2876 .6750 .5349 .5933 .4145 83 VAL 83 .2188 999.9900 -.5532 999.9900 .7810 .1489 .6599 .1297 .3506 .2473 84 ALA 84 .5799 999.9900 999.9900 999.9900 .7458 .6629 .6674 .3259 .4682 .5798 85 SER 85 .8760 999.9900 -.7153 999.9900 .6705 .2770 .6764 .5311 .5916 .4077 86 ASP 86 1.3227 -1.5469 999.9900 999.9900 .8104 .1954 .6781 .3851 .5072 .3299 87 TRP 87 -.7409 -.0877 999.9900 999.9900 .9378 .0364 .6766 .1818 .3880 .1935 88 ALA 88 -2.2093 999.9900 999.9900 999.9900 .7458 -.7317 .6678 .3249 .4678 -.1177 89 ILE 89 -3.1479 -.0414 999.9900 999.9900 .6034 -.8620 .6563 .0440 .2991 -.3771 90 GLN 90 -.6665 -2.6982 999.9900 1.3059 .5113 -.3869 .6789 .5149 .5832 -.0590 91 ALA 91 -.9131 999.9900 999.9900 999.9900 .7458 -.0837 .6610 .3048 .4532 .1996 92 MET 92 -.6588 -.9517 999.9900 .9587 -1.9874 -.6598 .4942 .5268 .5132 -.2697 93 PRO 93 .4197 999.9900 999.9900 999.9900 .4496 .4347 .5547 -.3627 .0196 .2653 94 THR 94 .4909 999.9900 -.8810 999.9900 .4476 .0192 .6579 -.2411 .1335 .0949 95 PHE 95 .0058 -1.1403 999.9900 999.9900 .7573 -.1257 .6749 .1145 .3480 .0824 96 MET 96 -.2520 -2.5481 999.9900 .9587 .5203 -.3303 .6734 .5260 .5874 -.0203 97 PHE 97 -.8057 -3.0602 999.9900 999.9900 .7573 -1.0362 .6762 .0992 .3396 -.4666 98 LEU 98 -1.1512 -3.3760 999.9900 999.9900 .9565 -1.1902 .6764 .1589 .3745 -.5471 99 LYS 99 -.6960 -.2831 999.9900 .1731 .7460 .0226 .6770 .1514 .3704 .1345 100 GLU 100 -1.4621 -2.1111 999.9900 -1.0323 .6899 -.9789 .6738 .5234 .5861 -.4531 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .7883 .9511 .5917 .4799 .5296 .7435 102 LYS 102 -.3350 -1.5918 999.9900 -.4035 .7460 -.3976 .6737 .1602 .3741 -.1648 103 ILE 103 -1.3252 -.2084 999.9900 999.9900 .6034 -.3100 .6617 .0505 .3052 -.0436 104 LEU 104 -2.1729 -.9670 999.9900 999.9900 .9565 -.7278 .6731 .1508 .3684 -.2719 105 ASP 105 -.9091 -2.3194 999.9900 999.9900 .8104 -.8060 .6787 .3794 .5041 -.2720 106 LYS 106 -1.0774 -1.3520 999.9900 -.4035 .7460 -.4981 .6759 .1739 .3831 -.2344 107 VAL 107 -.0463 999.9900 .5873 999.9900 .7810 .4407 .6591 .1298 .3503 .4222 108 VAL 108 -.3909 999.9900 -1.0788 999.9900 .7810 -.2295 .6587 .1186 .3437 .0177 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .7883 .1090 .5835 .4738 .5225 .3188 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 .7458 -.3521 .6672 .3225 .4661 .0714 111 LYS 111 -.9887 -.5289 999.9900 -.4035 .7460 -.3157 .6770 .1605 .3757 -.1059 112 LYS 112 1.0838 -1.5918 999.9900 -.4035 .7460 -.1138 .6757 .1433 .3651 .0357 113 ASP 113 1.3227 .0784 999.9900 999.9900 .8104 .7372 .6749 .3767 .5009 .6526 114 GLU 114 1.0761 -1.6501 999.9900 1.1588 .6899 .3187 .6760 .5233 .5869 .4123 115 LEU 115 .2355 -2.7185 999.9900 999.9900 .9565 -.5088 .6836 .1447 .3693 -.1396 116 GLN 116 .1632 -1.3908 999.9900 1.3059 .5113 .1474 .6785 .5181 .5849 .2977 117 SER 117 .8651 999.9900 -.7153 999.9900 .6705 .2734 .6772 .5300 .5913 .4055 118 THR 118 .7717 999.9900 -.8810 999.9900 .4476 .1128 .6593 -.2513 .1281 .1493 119 ILE 119 .6852 -.6929 999.9900 999.9900 .6034 .1986 .6569 .0402 .2972 .2586 120 ALA 120 .5364 999.9900 999.9900 999.9900 .7458 .6411 .6672 .3230 .4664 .5681 121 LYS 121 1.0429 -2.4344 999.9900 -.4035 .7460 -.2905 .6781 .1715 .3826 -.0861 122 HIS 122 .2028 .2086 999.9900 999.9900 .6686 .3600 .6771 .3206 .4691 .4155 123 LEU 123 -.3299 -3.3760 999.9900 999.9900 .9565 -.9165 .6714 .1564 .3710 -.3843 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .6492 .2597 .4266 .4544 Means: -.1987 -1.8141 -.5662 .2260 .7026 -.2099 .6590 .2402 .4152 .0456 2.00 analyzed_1