1 MET 1 999.9900 -1.1990 999.9900 .9587 .5203 .0933 .6736 .5102 .5845 .2928 2 GLY 2 -1.6434 999.9900 999.9900 999.9900 .7883 -.4276 .5957 .4747 .5285 .0538 3 HIS 3 -3.0884 -2.4183 999.9900 999.9900 .6686 -1.6127 .6824 .3322 .4781 -.7647 4 HIS 4 -3.0884 -3.1083 999.9900 999.9900 .6686 -1.8427 .6749 .3115 .4629 -.9083 5 HIS 5 825.6309 1.1064 999.9900 999.9900 .6686 275.8020 .6736 .3264 .4711 165.6812 6 HIS 6 -3.0884 .5883 999.9900 999.9900 .6686 -.6105 .6830 .3286 .4762 -.1640 7 HIS 7 -.6280 -2.4183 999.9900 999.9900 .6686 -.7926 .6733 .3286 .4722 -.2752 8 HIS 8 -2.5191 -1.7284 999.9900 999.9900 .6686 -1.1929 .6796 .3189 .4692 -.5161 9 LEU 9 -1.9664 -1.3818 999.9900 999.9900 .9565 -.7972 .6712 .1517 .3681 -.3138 10 GLU 10 -1.1136 -1.6501 999.9900 -1.0323 .6899 -.7765 .6799 .5241 .5890 -.3170 11 MET 11 -1.3694 -1.7864 999.9900 .9587 .5203 -.4192 .6794 .5213 .5871 -.0794 12 ALA 12 -1.2072 999.9900 999.9900 999.9900 .7458 -.2307 .6639 .3242 .4658 .1317 13 SER 13 -1.7828 999.9900 -.7153 999.9900 .6705 -.6092 .6855 .5392 .6002 -.1206 14 GLU 14 -2.2616 -1.7714 999.9900 .3501 .6899 -.7482 .6761 .5204 .5853 -.2994 15 GLU 15 -2.8104 -1.3804 999.9900 -1.0323 .6899 -1.1333 .6751 .5113 .5795 -.5578 16 GLY 16 1.0529 999.9900 999.9900 999.9900 .7883 .9206 .5829 .4635 .5166 .7219 17 GLN 17 -.3854 -2.2325 999.9900 1.3059 .5113 -.2002 .6838 .5223 .5896 .0676 18 VAL 18 -.3909 999.9900 -1.0788 999.9900 .7810 -.2295 .6531 .1275 .3465 .0184 19 ILE 19 -.2299 -.8802 999.9900 999.9900 .6034 -.1689 .6568 .0597 .3085 .0420 20 ALA 20 -.7587 999.9900 999.9900 999.9900 .7458 -.0064 .6659 .3222 .4654 .2438 21 CYS 21 -.5218 999.9900 .1296 999.9900 .9108 .1729 .6759 .3197 .4681 .3029 22 HIS 22 -.7145 .4588 999.9900 999.9900 .6686 .1376 .6782 .3310 .4756 .2844 23 THR 23 -.2319 999.9900 -.8810 999.9900 .4476 -.2218 .6606 -.2648 .1208 -.0539 24 VAL 24 .7260 999.9900 -1.0788 999.9900 .7810 .1428 .6565 .1272 .3478 .2424 25 GLU 25 .8733 -2.1111 999.9900 -1.0323 .6899 -.3951 .6672 .5128 .5772 -.0667 26 THR 26 .7717 999.9900 .0483 999.9900 .4476 .4225 .6605 -.2570 .1253 .3342 27 TRP 27 .9545 -1.9067 999.9900 999.9900 .9378 -.0048 .6773 .1864 .3909 .1699 28 ASN 28 1.0488 -1.7113 999.9900 999.9900 .7518 .0298 .6755 .3841 .5056 .2298 29 GLU 29 .8604 -2.1111 999.9900 -1.0323 .6899 -.3983 .6800 .5290 .5919 -.0640 30 GLN 30 .7370 -2.6982 999.9900 2.7911 .5113 .3353 .6743 .5173 .5827 .4221 31 LEU 31 .8182 -1.6805 999.9900 999.9900 .9565 .0314 .6827 .1637 .3800 .1882 32 GLN 32 1.0064 .1466 999.9900 1.3059 .5113 .7425 .6711 .5127 .5787 .6923 33 LYS 33 1.2214 -.5490 999.9900 -.0770 .7460 .2529 .6736 .1639 .3763 .3003 34 ALA 34 -.1584 999.9900 999.9900 999.9900 .7458 .2937 .6680 .3301 .4709 .3964 35 ASN 35 -.1896 -.6730 999.9900 999.9900 .7518 -.0369 .6740 .3839 .5048 .1894 36 GLU 36 .4426 -1.7714 999.9900 -1.0323 .6899 -.4178 .6819 .5258 .5908 -.0773 37 SER 37 -.3643 999.9900 -.7153 999.9900 .6705 -.1364 .6716 .5344 .5916 .1594 38 LYS 38 -1.3259 -1.1755 999.9900 -.4035 .7460 -.5125 .6755 .1463 .3668 -.2487 39 THR 39 -.6474 999.9900 -.8810 999.9900 .4476 -.3603 .6554 -.2489 .1279 -.1349 40 LEU 40 -.1625 -2.1315 999.9900 999.9900 .9565 -.4459 .6743 .1482 .3674 -.1030 41 VAL 41 .3758 999.9900 -.5532 999.9900 .7810 .2012 .6606 .1288 .3504 .2786 42 VAL 42 .3894 999.9900 .5873 999.9900 .7810 .5859 .6622 .1194 .3456 .5079 43 VAL 43 -.0288 999.9900 -1.0788 999.9900 .7810 -.1088 .6561 .1139 .3398 .0887 44 ASP 44 -.2609 -.5889 999.9900 999.9900 .8104 -.0131 .6705 .3764 .4989 .2015 45 PHE 45 .0900 -.5729 999.9900 999.9900 .7573 .0915 .6818 .1026 .3440 .2118 46 THR 46 -1.0935 999.9900 -.2947 999.9900 .4476 -.3135 .6567 -.2544 .1252 -.1077 47 ALA 47 -.5338 999.9900 999.9900 999.9900 .7458 .1060 .6718 .3253 .4697 .3023 48 SER 48 .6980 999.9900 .6576 999.9900 .6705 .6754 .6780 .5304 .5919 .6469 49 TRP 49 -1.5670 -3.3859 999.9900 999.9900 .9378 -1.3384 .6828 .1896 .3951 -.6285 50 CYS 50 -1.0658 -2.0054 999.9900 .2382 .9108 -.4805 .6761 .3203 .4685 -.1543 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .7883 -1.3491 .3536 .4757 .4215 -.4672 52 PRO 52 -.1156 999.9900 999.9900 999.9900 .4496 .1670 .5393 -.3445 .0238 .1322 53 CYS 53 .4024 -2.0054 999.9900 .2382 .9108 -.1135 .6799 .3277 .4744 .0923 54 ARG 54 .6041 -.9348 999.9900 .1593 .8581 .1692 .6755 .5155 .5822 .2910 55 PHE 55 -1.4579 -1.8165 999.9900 999.9900 .7573 -.8390 .6815 .0953 .3395 -.3481 56 ILE 56 -1.5441 -2.2551 999.9900 999.9900 .6034 -1.0653 .6533 .0344 .2923 -.5016 57 ALA 57 .6496 999.9900 999.9900 999.9900 .7458 .6977 .4731 .3230 .3855 .5479 58 PRO 58 -1.1138 999.9900 999.9900 999.9900 .4496 -.3321 .5478 -.3677 .0138 -.1210 59 PHE 59 1.1962 -2.5581 999.9900 999.9900 .7573 -.2015 .6726 .1058 .3420 .0348 60 PHE 60 .6090 .3244 999.9900 999.9900 .7573 .5636 .6786 .0934 .3372 .4925 61 ALA 61 .5364 999.9900 999.9900 999.9900 .7458 .6411 .6675 .3078 .4577 .5644 62 ASP 62 .9921 -1.8420 999.9900 999.9900 .8104 -.0132 .6792 .3707 .4993 .2021 63 LEU 63 .8182 -2.4128 999.9900 999.9900 .9565 -.2127 .6783 .1494 .3698 .0379 64 ALA 64 .9879 999.9900 999.9900 999.9900 .7458 .8668 .6656 .3148 .4610 .6785 65 LYS 65 .0195 .3574 999.9900 -.4035 .7460 .0632 .6736 .1570 .3723 .1638 66 LYS 66 -.4232 -.5697 999.9900 -.4035 .7460 -.2108 .6764 .1597 .3750 -.0311 67 LEU 67 -2.0617 -1.3818 999.9900 999.9900 .9565 -.8290 .4962 .1589 .2995 -.3664 68 PRO 68 -1.9661 999.9900 999.9900 999.9900 .4496 -.7582 .5486 -.3496 .0246 -.3294 69 ASN 69 -3.4329 -2.3357 999.9900 999.9900 .7518 -1.6723 .6797 .3874 .5092 -.7899 70 VAL 70 -.4192 999.9900 .6672 999.9900 .7810 .3430 .6532 .1237 .3444 .3612 71 LEU 71 .0762 -3.3760 999.9900 999.9900 .9565 -.7811 .6778 .1684 .3807 -.2994 72 PHE 72 .1097 -1.2830 999.9900 999.9900 .7573 -.1387 .6811 .1081 .3469 .0746 73 LEU 73 -.5127 -2.9612 999.9900 999.9900 .9565 -.8391 .6744 .1532 .3703 -.3380 74 LYS 74 -.3609 -1.9682 999.9900 -.4035 .7460 -.4780 .6750 .1620 .3757 -.2219 75 VAL 75 .4158 999.9900 .1416 999.9900 .7810 .4462 .6562 .1197 .3432 .4229 76 ASP 76 -.3819 -3.1847 999.9900 999.9900 .8104 -.9187 .6796 .3781 .5038 -.3397 77 THR 77 .3736 999.9900 -.8810 999.9900 .4476 -.0200 .6574 -.2638 .1201 .0668 78 ASP 78 .2994 -3.7306 999.9900 999.9900 .8104 -.8736 .6720 .3716 .4968 -.3154 79 GLU 79 -3.2255 -2.8418 999.9900 -1.0323 .6899 -1.6024 .6786 .5244 .5886 -.8678 80 LEU 80 -2.3851 -2.9612 999.9900 999.9900 .9565 -1.4632 .6807 .1565 .3749 -.7105 81 LYS 81 1.2214 -2.1617 999.9900 -.4035 .7460 -.2002 .6788 .1678 .3807 -.0221 82 SER 82 1.1864 999.9900 -.0289 999.9900 .6705 .6093 .6688 .5314 .5887 .6056 83 VAL 83 .7683 999.9900 .9224 999.9900 .7810 .8239 .6559 .1194 .3430 .6494 84 ALA 84 .6648 999.9900 999.9900 999.9900 .7458 .7053 .6584 .3136 .4573 .5956 85 SER 85 1.0911 999.9900 -.7153 999.9900 .6705 .3488 .6762 .5245 .5878 .4494 86 ASP 86 1.3227 -3.1847 999.9900 999.9900 .8104 -.3505 .6793 .3844 .5073 .0024 87 TRP 87 -.7928 1.2490 999.9900 999.9900 .9378 .4647 .6760 .1867 .3906 .4513 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 .7458 -1.3594 .6690 .3295 .4710 -.4301 89 ILE 89 -4.2337 .5533 999.9900 999.9900 .6034 -1.0257 .6636 .0471 .3040 -.4733 90 GLN 90 -1.1624 -2.2325 999.9900 2.7911 .5113 -.0231 .6741 .5210 .5848 .1838 91 ALA 91 -1.3571 999.9900 999.9900 999.9900 .7458 -.3056 .6688 .3286 .4703 .0965 92 MET 92 -.3815 .5562 999.9900 .9587 -1.9874 -.2135 .4957 .5160 .5076 .0263 93 PRO 93 .4197 999.9900 999.9900 999.9900 .4496 .4347 .5440 -.3822 .0037 .2578 94 THR 94 .4909 999.9900 -.8810 999.9900 .4476 .0192 .6524 -.2542 .1236 .0911 95 PHE 95 -.2255 .3498 999.9900 999.9900 .7573 .2939 .6811 .0937 .3384 .3313 96 MET 96 -.1025 -.5838 999.9900 .9587 .5203 .1982 .6730 .5154 .5811 .3302 97 PHE 97 -.8057 -4.3038 999.9900 999.9900 .7573 -1.4507 .6792 .1023 .3427 -.7141 98 LEU 98 -1.1512 -3.3760 999.9900 999.9900 .9565 -1.1902 .6820 .1576 .3761 -.5462 99 LYS 99 -.4529 -.2831 999.9900 -.0397 .7460 -.0139 .6749 .1507 .3691 .1080 100 GLU 100 -1.4621 .5971 999.9900 -1.0323 .6899 -.3018 .6751 .5188 .5839 -.0022 101 GLY 101 1.1139 999.9900 999.9900 999.9900 .7883 .9511 .5855 .4665 .5194 .7385 102 LYS 102 -.3350 -.3404 999.9900 -.4035 .7460 -.1473 .6818 .1558 .3750 .0145 103 ILE 103 -1.3252 -3.0500 999.9900 999.9900 .6034 -1.2573 .6628 .0387 .2987 -.6141 104 LEU 104 -2.1729 -.9670 999.9900 999.9900 .9565 -.7278 .6708 .1605 .3731 -.2704 105 ASP 105 -.6293 -2.3194 999.9900 999.9900 .8104 -.7128 .6770 .3868 .5077 -.2149 106 LYS 106 -.6145 -1.8181 999.9900 -.0770 .7460 -.3681 .6793 .1483 .3696 -.1447 107 VAL 107 .0764 999.9900 .8662 999.9900 .7810 .5745 .6558 .1129 .3391 .4985 108 VAL 108 .3372 999.9900 -1.0788 999.9900 .7810 .0132 .6617 .1247 .3484 .1652 109 GLY 109 -.5417 999.9900 999.9900 999.9900 .7883 .1233 .5834 .4746 .5230 .3262 110 ALA 110 -1.5027 999.9900 999.9900 999.9900 .7458 -.3784 .6618 .3196 .4622 .0561 111 LYS 111 -.1919 -2.1617 999.9900 -.4035 .7460 -.4829 .6780 .1587 .3751 -.2254 112 LYS 112 1.0838 -1.5918 999.9900 -.4035 .7460 -.1138 .6759 .1446 .3660 .0359 113 ASP 113 1.0815 -2.8653 999.9900 999.9900 .8104 -.3245 .6789 .3703 .4989 .0151 114 GLU 114 .6116 -2.8418 999.9900 -1.0323 .6899 -.6432 .6812 .5191 .5866 -.2287 115 LEU 115 .2355 -3.3760 999.9900 999.9900 .9565 -.7280 .6763 .1505 .3696 -.2714 116 GLN 116 .1632 -1.4944 999.9900 1.3059 .5113 .1215 .6783 .5224 .5874 .2811 117 SER 117 .8760 999.9900 -.7153 999.9900 .6705 .2770 .6788 .5335 .5941 .4087 118 THR 118 1.2375 999.9900 -.8810 999.9900 .4476 .2680 .6580 -.2487 .1291 .2427 119 ILE 119 .6852 .4743 999.9900 999.9900 .6034 .5876 .6579 .0454 .3006 .4932 120 ALA 120 .5364 999.9900 999.9900 999.9900 .7458 .6411 .6634 .3225 .4645 .5670 121 LYS 121 1.0429 -2.9005 999.9900 -.4035 .7460 -.3837 .6736 .1570 .3722 -.1554 122 HIS 122 .1567 .6357 999.9900 999.9900 .6686 .4870 .6764 .3259 .4719 .4927 123 LEU 123 -.9215 -3.3760 999.9900 999.9900 .9565 -1.1137 .6791 .1528 .3721 -.5018 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .6543 .2578 .4277 .4560 Means: 6.3793 -1.6061 -.3516 -.0311 .7026 1.8564 .6591 .2398 .4150 1.3124 2.00 analyzed_16