1 MET 1 999.9900 -2.5481 999.9900 .9587 .5203 -.3564 .6771 .5130 .5876 .0242 2 GLY 2 -.5999 999.9900 999.9900 999.9900 .7883 .0942 .5968 .4740 .5286 .3148 3 HIS 3 -3.0884 -3.1083 999.9900 999.9900 .6686 -1.8427 .6771 .3371 .4788 -.9028 4 HIS 4 -1.2838 -1.7284 999.9900 999.9900 .6686 -.7812 .6814 .3268 .4745 -.2671 5 HIS 5 -3.0884 -3.1083 999.9900 999.9900 .6686 -1.8427 .6783 .3126 .4650 -.9074 6 HIS 6 -1.4902 -2.4183 999.9900 999.9900 .6686 -1.0800 .6794 .3298 .4755 -.4461 7 HIS 7 -1.3805 -.3484 999.9900 999.9900 .6686 -.3534 .6794 .3268 .4737 -.0108 8 HIS 8 -3.0884 -3.1083 999.9900 999.9900 .6686 -1.8427 .6760 .3218 .4694 -.9060 9 LEU 9 -1.9664 -3.3760 999.9900 999.9900 .9565 -1.4619 .6748 .1589 .3739 -.7104 10 GLU 10 -.5648 -1.4588 999.9900 -1.0323 .6899 -.5915 .6760 .5196 .5848 -.1951 11 MET 11 -.9371 -2.5481 999.9900 .9587 .5203 -.5016 .6751 .5140 .5811 -.1362 12 ALA 12 -.5544 999.9900 999.9900 999.9900 .7458 .0957 .6732 .3132 .4632 .2945 13 SER 13 -.2251 999.9900 .8786 999.9900 .6705 .4414 .6758 .5240 .5872 .5048 14 GLU 14 -.3386 -2.8418 999.9900 -1.0323 .6899 -.8807 .6737 .5208 .5845 -.3881 15 GLU 15 -2.3953 -1.1891 999.9900 -1.0323 .6899 -.9817 .6711 .5168 .5811 -.4565 16 GLY 16 1.0529 999.9900 999.9900 999.9900 .7883 .9206 .5823 .4685 .5191 .7230 17 GLN 17 -.3854 -2.2325 999.9900 1.3059 .5113 -.2002 .6830 .5186 .5871 .0668 18 VAL 18 .3372 999.9900 -.5532 999.9900 .7810 .1884 .6592 .1206 .3450 .2690 19 ILE 19 -.9523 -1.3043 999.9900 999.9900 .6034 -.5511 .6625 .0402 .2994 -.1901 20 ALA 20 -1.5027 999.9900 999.9900 999.9900 .7458 -.3784 .6652 .3123 .4593 .0552 21 CYS 21 -.2217 999.9900 1.2918 999.9900 .9108 .6603 .6805 .3258 .4736 .5974 22 HIS 22 -.9209 1.0771 999.9900 999.9900 .6686 .2749 .6747 .3234 .4698 .3646 23 THR 23 -.5585 999.9900 -.8810 999.9900 .4476 -.3307 .6584 -.2455 .1311 -.1158 24 VAL 24 .3707 999.9900 -1.0788 999.9900 .7810 .0243 .6570 .1152 .3410 .1690 25 GLU 25 .7157 -1.9198 999.9900 -1.0323 .6899 -.3866 .6758 .5249 .5877 -.0577 26 THR 26 1.2375 999.9900 .2916 999.9900 .4476 .6589 .6590 -.2506 .1284 .4770 27 TRP 27 .9545 .0052 999.9900 999.9900 .9378 .6325 .6802 .1907 .3946 .5537 28 ASN 28 1.0488 -1.1653 999.9900 999.9900 .7518 .2118 .6837 .3892 .5119 .3417 29 GLU 29 .8604 .0298 999.9900 -1.0323 .6899 .1369 .6820 .5254 .5907 .2925 30 GLN 30 .7370 -2.6982 999.9900 1.3059 .5113 -.0360 .6704 .5278 .5872 .1757 31 LEU 31 .9913 -1.6805 999.9900 999.9900 .9565 .0891 .6780 .1512 .3707 .2193 32 GLN 32 .7451 -1.0871 999.9900 1.3059 .5113 .3688 .6814 .5265 .5911 .4472 33 LYS 33 .6780 .4277 999.9900 -.4035 .7460 .2089 .6663 .1485 .3642 .2656 34 ALA 34 .5364 999.9900 999.9900 999.9900 .7458 .6411 .6651 .3271 .4679 .5686 35 ASN 35 .6990 -2.7010 999.9900 999.9900 .7518 -.4167 .6745 .3712 .4976 -.0409 36 GLU 36 .6116 -1.7714 999.9900 1.1588 .6899 .1722 .6743 .5200 .5843 .3139 37 SER 37 -.0687 999.9900 -.7153 999.9900 .6705 -.0378 .6770 .5221 .5866 .2171 38 LYS 38 -1.0405 -.9951 999.9900 .4411 .7460 -.0815 .6801 .1584 .3758 .0616 39 THR 39 -.1996 999.9900 -.8810 999.9900 .4476 -.2110 .6555 -.2584 .1224 -.0472 40 LEU 40 -.1991 -3.3760 999.9900 999.9900 .9565 -.8728 .6716 .1570 .3714 -.3580 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .7810 -.0738 .6553 .1089 .3366 .1086 42 VAL 42 .3894 999.9900 -1.0788 999.9900 .7810 .0306 .6582 .1105 .3387 .1721 43 VAL 43 -.3818 999.9900 .4980 999.9900 .7810 .2991 .6623 .1267 .3499 .3373 44 ASP 44 -.2609 .3723 999.9900 999.9900 .8104 .3073 .6837 .3902 .5125 .3992 45 PHE 45 -.2560 .0419 999.9900 999.9900 .7573 .1811 .6754 .0931 .3357 .2624 46 THR 46 -.8088 999.9900 -.8810 999.9900 .4476 -.4141 .6612 -.2546 .1270 -.1671 47 ALA 47 -.5406 999.9900 999.9900 999.9900 .7458 .1026 .6670 .3203 .4648 .2981 48 SER 48 .6980 999.9900 -.0289 999.9900 .6705 .4465 .6734 .5348 .5925 .5096 49 TRP 49 -1.3140 -1.6686 999.9900 999.9900 .9378 -.6816 .6744 .1848 .3888 -.2371 50 CYS 50 -1.0658 -2.0054 999.9900 .2382 .9108 -.4805 .6809 .3042 .4611 -.1562 51 GLY 51 -1.6434 999.9900 999.9900 999.9900 .7883 -.4276 .3435 .4852 .4222 -.0066 52 PRO 52 -1.1138 999.9900 999.9900 999.9900 .4496 -.3321 .5463 -.3738 .0095 -.1229 53 CYS 53 .4024 -1.0630 999.9900 .2382 .9108 .1221 .6768 .3189 .4680 .2473 54 ARG 54 .6041 -.5982 999.9900 .1593 .8581 .2365 .6772 .5200 .5855 .3400 55 PHE 55 .1779 -1.9363 999.9900 999.9900 .7573 -.3337 .6778 .1102 .3467 -.0426 56 ILE 56 -1.5441 -3.0500 999.9900 999.9900 .6034 -1.3302 .6547 .0364 .2940 -.6599 57 ALA 57 .3637 999.9900 999.9900 999.9900 .7458 .5548 .4860 .3205 .3894 .4790 58 PRO 58 -1.1138 999.9900 999.9900 999.9900 .4496 -.3321 .5542 -.3620 .0197 -.1180 59 PHE 59 .4032 -2.5581 999.9900 999.9900 .7573 -.4659 .6783 .0977 .3396 -.1243 60 PHE 60 .6090 -2.0028 999.9900 999.9900 .7573 -.2122 .6769 .0962 .3381 .0273 61 ALA 61 .6496 999.9900 999.9900 999.9900 .7458 .6977 .6649 .3273 .4679 .5969 62 ASP 62 1.0815 -2.0928 999.9900 999.9900 .8104 -.0670 .6747 .3882 .5076 .1724 63 LEU 63 .4996 -2.4128 999.9900 999.9900 .9565 -.3189 .6745 .1544 .3711 -.0256 64 ALA 64 .8001 999.9900 999.9900 999.9900 .7458 .7729 .6688 .3250 .4682 .6349 65 LYS 65 .3654 -1.1755 999.9900 .1731 .7460 .0564 .6671 .1617 .3723 .1587 66 LYS 66 -.2858 -1.8181 999.9900 -.4035 .7460 -.4330 .6764 .1598 .3750 -.1898 67 LEU 67 -3.7702 -3.3760 999.9900 999.9900 .9565 -2.0632 .5053 .1568 .3020 -1.1055 68 PRO 68 -.4052 999.9900 999.9900 999.9900 .4496 .0222 .5503 -.3671 .0152 .0569 69 ASN 69 -3.4329 -.5409 999.9900 999.9900 .7518 -1.0740 .6746 .3761 .5005 -.4342 70 VAL 70 .3116 999.9900 .2799 999.9900 .7810 .4575 .6589 .1255 .3478 .4314 71 LEU 71 .0762 -2.1315 999.9900 999.9900 .9565 -.3663 .6746 .1579 .3732 -.0533 72 PHE 72 .1161 -2.4384 999.9900 999.9900 .7573 -.5216 .6775 .0990 .3401 -.1577 73 LEU 73 -.3571 -2.3037 999.9900 999.9900 .9565 -.5681 .6781 .1561 .3736 -.1740 74 LYS 74 -.2858 -2.9005 999.9900 -.4035 .7460 -.6495 .6738 .1574 .3726 -.3452 75 VAL 75 .1158 999.9900 .7395 999.9900 .7810 .5454 .6569 .1279 .3483 .4842 76 ASP 76 -.5648 -2.3194 999.9900 999.9900 .8104 -.6913 .6756 .3698 .4972 -.2057 77 THR 77 .3736 999.9900 -.8810 999.9900 .4476 -.0200 .6529 -.2548 .1234 .0676 78 ASP 78 1.3227 -.1779 999.9900 999.9900 .8104 .6517 .6772 .3689 .4974 .6003 79 GLU 79 -.8591 -2.3808 999.9900 -1.0323 .6899 -.8956 .6804 .5232 .5887 -.3965 80 LEU 80 -3.0384 -2.5464 999.9900 999.9900 .9565 -1.5427 .6789 .1639 .3785 -.7571 81 LYS 81 .9480 -.9566 999.9900 -.4035 .7460 -.0139 .6777 .1507 .3703 .1084 82 SER 82 1.1864 999.9900 -.7153 999.9900 .6705 .3805 .6751 .5337 .5926 .4701 83 VAL 83 .2188 999.9900 .3968 999.9900 .7810 .4655 .6587 .1230 .3462 .4357 84 ALA 84 .8241 999.9900 999.9900 999.9900 .7458 .7850 .6674 .3133 .4608 .6377 85 SER 85 .8651 999.9900 -.7153 999.9900 .6705 .2734 .6737 .5302 .5900 .4048 86 ASP 86 .9343 -2.1980 999.9900 999.9900 .8104 -.1511 .6779 .3772 .5025 .1203 87 TRP 87 -1.3140 -3.3859 999.9900 999.9900 .9378 -1.2540 .6733 .1913 .3921 -.5795 88 ALA 88 -1.8459 999.9900 999.9900 999.9900 .7458 -.5501 .6613 .3239 .4645 -.0287 89 ILE 89 -1.5964 -.2165 999.9900 999.9900 .6034 -.4032 .6607 .0457 .3019 -.1006 90 GLN 90 -1.1624 -1.7668 999.9900 1.3059 .5113 -.2780 .6743 .5183 .5833 .0134 91 ALA 91 -1.2183 999.9900 999.9900 999.9900 .7458 -.2362 .6634 .3162 .4609 .1268 92 MET 92 -.6588 -2.0676 999.9900 1.7963 -1.9874 -.7294 .4988 .5171 .5094 -.3169 93 PRO 93 .4197 999.9900 999.9900 999.9900 .4496 .4347 .5427 -.3878 -.0001 .2561 94 THR 94 .4909 999.9900 -.8810 999.9900 .4476 .0192 .6544 -.2633 .1190 .0897 95 PHE 95 -.2986 -.5318 999.9900 999.9900 .7573 -.0244 .6753 .0964 .3376 .1397 96 MET 96 -.2520 .5321 999.9900 .9587 .5203 .4398 .6816 .5271 .5915 .4946 97 PHE 97 -.4973 -3.6820 999.9900 999.9900 .7573 -1.1407 .6814 .0947 .3391 -.5292 98 LEU 98 -1.1512 -3.3760 999.9900 999.9900 .9565 -1.1902 .6731 .1592 .3733 -.5477 99 LYS 99 -.4529 .4083 999.9900 -.4035 .7460 -.0211 .6715 .1556 .3706 .1031 100 GLU 100 -1.4945 -.3719 999.9900 3.5600 .6899 .5959 .6807 .5223 .5883 .5978 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .7883 .9511 .5843 .4698 .5207 .7391 102 LYS 102 -.3543 -1.3520 999.9900 -.0397 .7460 -.2079 .6794 .1571 .3747 -.0290 103 ILE 103 -1.3252 .6122 999.9900 999.9900 .6034 -.0365 .6589 .0377 .2965 .1174 104 LEU 104 -2.1729 -.9670 999.9900 999.9900 .9565 -.7278 .6759 .1586 .3742 -.2698 105 ASP 105 -.6293 -2.3194 999.9900 999.9900 .8104 -.7128 .6765 .3835 .5056 -.2157 106 LYS 106 -1.0774 -1.5918 999.9900 -.0397 .7460 -.4005 .6738 .1513 .3690 -.1682 107 VAL 107 .0764 999.9900 .5873 999.9900 .7810 .4816 .6590 .1266 .3485 .4461 108 VAL 108 -.3909 999.9900 -1.0788 999.9900 .7810 -.2295 .6642 .1162 .3445 .0183 109 GLY 109 -.2363 999.9900 999.9900 999.9900 .7883 .2760 .5895 .4787 .5279 .4050 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 .7458 -.3521 .6625 .3230 .4645 .0703 111 LYS 111 -.9887 -2.1617 999.9900 -.4035 .7460 -.6423 .6744 .1572 .3727 -.3400 112 LYS 112 1.2214 -2.1617 999.9900 -.4035 .7460 -.2002 .6717 .1506 .3677 -.0256 113 ASP 113 .9343 -1.7735 999.9900 999.9900 .8104 -.0096 .6811 .3871 .5096 .2079 114 GLU 114 .0765 .8332 999.9900 1.1588 .6899 .6896 .6806 .5230 .5886 .6603 115 LEU 115 .2355 -2.7185 999.9900 999.9900 .9565 -.5088 .6747 .1548 .3715 -.1394 116 GLN 116 .1632 -1.3908 999.9900 1.3059 .5113 .1474 .6777 .5243 .5882 .2986 117 SER 117 .8651 999.9900 -.7153 999.9900 .6705 .2734 .6696 .5245 .5850 .4029 118 THR 118 .7717 999.9900 -.2947 999.9900 .4476 .3082 .6515 -.2592 .1203 .2634 119 ILE 119 .6852 -.7522 999.9900 999.9900 .6034 .1788 .6585 .0524 .3049 .2495 120 ALA 120 .8001 999.9900 999.9900 999.9900 .7458 .7729 .6642 .3084 .4567 .6296 121 LYS 121 1.0429 -2.9005 999.9900 -.4035 .7460 -.3837 .6793 .1646 .3790 -.1535 122 HIS 122 .2028 .6357 999.9900 999.9900 .6686 .5024 .6768 .3195 .4684 .5007 123 LEU 123 -.9215 -2.9612 999.9900 999.9900 .9565 -.9754 .6812 .1475 .3699 -.4195 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .6630 .2401 .4213 .4516 Means: -.2991 -1.6518 -.3123 .1368 .7026 -.2038 .6592 .2389 .4145 .0492 2.00 analyzed_4