1 GLU 1 999.9900 -2.1111 999.9900 .3501 .6899 -.3570 .6701 .5067 .5809 .0211 2 ALA 2 -3.0686 999.9900 999.9900 999.9900 .7458 -1.1614 .6652 .3233 .4658 -.3336 3 GLU 3 -3.2255 -2.3808 999.9900 -1.0323 .6899 -1.4872 .6778 .5230 .5875 -.7913 4 VAL 4 -2.6451 999.9900 -1.0788 999.9900 .7810 -.9809 .6570 .1267 .3477 -.4318 5 HIS 5 -.5497 -1.5062 999.9900 999.9900 .6686 -.4625 .6766 .3300 .4744 -.0761 6 ASN 6 -.5865 -1.1653 999.9900 999.9900 .7518 -.3333 .6734 .3877 .5067 .0122 7 GLN 7 -1.5899 -1.9601 999.9900 1.3059 .5113 -.4332 .6816 .5284 .5922 -.0871 8 LEU 8 -.0766 -2.9612 999.9900 999.9900 .9565 -.6937 .6707 .1661 .3763 -.2489 9 GLU 9 -.4497 -2.8418 999.9900 -1.0323 .6899 -.9085 .6691 .5188 .5814 -.4077 10 ILE 10 -.1366 -.3653 999.9900 999.9900 .6034 .0338 .6544 .0481 .3007 .1608 11 LYS 11 -.1715 -1.0793 999.9900 -.4035 .7460 -.2624 .6743 .1439 .3649 -.0705 12 PHE 12 .0490 .2821 999.9900 999.9900 .7573 .3628 .6782 .1099 .3467 .3753 13 ARG 13 -.8609 -2.8571 999.9900 .1593 .8581 -.5083 .6748 .5235 .5865 -.1919 14 LEU 14 -2.0617 -1.9410 999.9900 999.9900 .9565 -1.0154 .6798 .1614 .3774 -.4410 15 THR 15 .4802 999.9900 -.8810 999.9900 .4476 .0156 .6569 -.2584 .1230 .0891 16 ASP 16 .0771 -1.4116 999.9900 999.9900 .8104 -.1747 .6766 .3738 .5000 .1053 17 GLY 17 1.0314 999.9900 999.9900 999.9900 .7883 .9098 .5824 .4738 .5220 .7190 18 SER 18 .1748 999.9900 -.7153 999.9900 .6705 .0433 .6741 .5262 .5878 .2661 19 ASP 19 -.9509 -2.0001 999.9900 999.9900 .8104 -.7135 .6804 .3802 .5053 -.2160 20 ILE 20 -.1535 .6122 999.9900 999.9900 .6034 .3540 .6628 .0262 .2915 .3502 21 GLY 21 -1.5291 999.9900 999.9900 999.9900 .7883 -.3704 .3415 .4863 .4220 .0218 22 PRO 22 .3744 999.9900 999.9900 999.9900 .4496 .4120 .5265 -.3848 -.0051 .2414 23 LYS 23 -.3414 -1.6955 999.9900 -.4035 .7460 -.4196 .6736 .1509 .3687 -.1819 24 ALA 24 -.7587 999.9900 999.9900 999.9900 .7458 -.0064 .6640 .3149 .4604 .2415 25 PHE 25 -.4041 .0765 999.9900 999.9900 .7573 .1433 .4899 .0965 .2604 .2032 26 PRO 26 .4197 999.9900 999.9900 999.9900 .4496 .4347 .5508 -.3702 .0135 .2625 27 ASP 27 .2994 -3.1847 999.9900 999.9900 .8104 -.6916 .6719 .3820 .5028 -.2042 28 ALA 28 -.8750 999.9900 999.9900 999.9900 .7458 -.0646 .6697 .3177 .4644 .2145 29 THR 29 -.2237 999.9900 -.8810 999.9900 .4476 -.2190 .6578 -.2511 .1276 -.0501 30 THR 30 -.2569 999.9900 .2916 999.9900 .4476 .1608 .6590 -.2613 .1222 .1760 31 VAL 31 .1911 999.9900 .6672 999.9900 .7810 .5464 .6577 .1297 .3497 .4853 32 SER 32 .8349 999.9900 -.7153 999.9900 .6705 .2633 .6809 .5337 .5950 .4009 33 ALA 33 -.1584 999.9900 999.9900 999.9900 .7458 .2937 .6637 .3139 .4597 .3913 34 LEU 34 .8182 -1.4996 999.9900 999.9900 .9565 .0917 .6813 .1617 .3782 .2236 35 LYS 35 1.2214 -1.5918 999.9900 -.0397 .7460 .0592 .6828 .1687 .3829 .1640 36 GLU 36 1.0761 .0644 999.9900 1.1588 .6899 .7473 .6734 .5215 .5848 .6973 37 THR 37 .7219 999.9900 -.8810 999.9900 .4476 .0962 .6530 -.2412 .1314 .1401 38 VAL 38 1.0462 999.9900 -1.0788 999.9900 .7810 .2495 .6557 .1152 .3404 .3039 39 ILE 39 .7069 .0077 999.9900 999.9900 .6034 .4393 .6571 .0488 .3023 .4048 40 SER 40 .8760 999.9900 .8786 999.9900 .6705 .8084 .6742 .5358 .5935 .7270 41 GLU 41 .6833 -2.8418 999.9900 -1.0323 .6899 -.6253 .6795 .5184 .5855 -.2172 42 TRP 42 -.2716 -2.6463 999.9900 999.9900 .9378 -.6600 .4693 .1896 .3062 -.2642 43 PRO 43 .0120 999.9900 999.9900 999.9900 .4496 .2308 .5515 -.3878 .0036 .1563 44 ARG 44 .2784 -2.8571 999.9900 1.2208 .8581 .1442 .6789 .5178 .5849 .2739 45 GLU 45 -.1289 -.9977 999.9900 1.1588 .6899 .1805 .6787 .5256 .5894 .3211 46 LYS 46 -2.5748 -1.6955 999.9900 -.4035 .7460 -.8663 .6740 .1669 .3782 -.4986 47 GLU 47 -3.2255 -1.4588 999.9900 .3501 .6899 -.9111 .6779 .5214 .5866 -.4075 48 ASN 48 -.9968 -2.7010 999.9900 999.9900 .7518 -.9820 .6814 .3796 .5054 -.3770 49 GLY 49 -2.0431 999.9900 999.9900 999.9900 .7883 -.6274 .3423 .4693 .4128 -.1108 50 PRO 50 -2.2417 999.9900 999.9900 999.9900 .4496 -.8960 .5407 -.3461 .0234 -.3994 51 LYS 51 -3.5196 -2.4344 999.9900 -.4035 .7460 -1.2030 .6752 .1669 .3787 -.7390 52 THR 52 -.1684 999.9900 .2916 999.9900 .4476 .1903 .6578 -.2367 .1360 .1984 53 VAL 53 .1911 999.9900 -.5532 999.9900 .7810 .1397 .6521 .1217 .3427 .2386 54 LYS 54 .0195 .0632 999.9900 .5761 .7460 .3962 .6778 .1561 .3735 .4021 55 GLU 55 -1.6450 .1285 999.9900 .3501 .6899 -.1191 .6800 .5271 .5908 .1218 56 VAL 56 -.0346 999.9900 .6672 999.9900 .7810 .4712 .6606 .1294 .3507 .4407 57 LYS 57 -.2075 -1.8181 999.9900 1.3578 .7460 .2872 .6733 .1649 .3767 .3249 58 LEU 58 -.0792 -2.5464 999.9900 999.9900 .9565 -.5563 .6757 .1544 .3716 -.1678 59 ILE 59 -.2113 .6227 999.9900 999.9900 .6034 .3383 .6615 .0463 .3026 .3445 60 SER 60 -1.2119 999.9900 -.0289 999.9900 .6705 -.1901 .6741 .5244 .5868 .1257 61 ALA 61 -1.7531 999.9900 999.9900 999.9900 .7458 -.5036 .6641 .2992 .4512 -.0110 62 GLY 62 .6407 999.9900 999.9900 999.9900 .7883 .7145 .5835 .4685 .5196 .6202 63 LYS 63 -.1919 -2.9005 999.9900 -.4035 .7460 -.6307 .6757 .1397 .3630 -.3340 64 VAL 64 -.4485 999.9900 .7395 999.9900 .7810 .3573 .6596 .1253 .3479 .3714 65 LEU 65 -.3691 -1.8410 999.9900 999.9900 .9565 -.4179 .6761 .1612 .3758 -.0833 66 GLU 66 -.6163 -1.2470 999.9900 -1.0323 .6899 -.5514 .6731 .5219 .5849 -.1684 67 ASN 67 .6639 -1.7113 999.9900 999.9900 .7518 -.0985 .6819 .3880 .5105 .1549 68 SER 68 .1178 999.9900 -.7153 999.9900 .6705 .0243 .6772 .5366 .5952 .2573 69 LYS 69 -.8956 -.9951 999.9900 -.0397 .7460 -.2448 .6798 .1676 .3810 -.0538 70 THR 70 -.4146 999.9900 -.8810 999.9900 .4476 -.2827 .6548 -.2426 .1313 -.0872 71 VAL 71 .7260 999.9900 -1.0788 999.9900 .7810 .1428 .6554 .1218 .3441 .2411 72 LYS 72 .9480 -.1358 999.9900 -.4035 .7460 .1502 .6800 .1578 .3754 .2270 73 ASP 73 .2251 -2.4630 999.9900 999.9900 .8104 -.4758 .6766 .3875 .5079 -.0727 74 TYR 74 -1.2400 -4.1972 999.9900 999.9900 .5630 -1.6248 .6806 -.1648 .1875 -.8717 75 ARG 75 -.5270 -2.8571 999.9900 .1593 .8581 -.4415 .6832 .5137 .5843 -.1444 76 SER 76 -.5255 999.9900 -.7153 999.9900 .6705 -.1901 .4949 .5397 .5211 .0929 77 PRO 77 .0120 999.9900 999.9900 999.9900 .4496 .2308 .5455 -.3570 .0191 .1625 78 VAL 78 -4.3409 999.9900 -1.0788 999.9900 .7810 -1.5462 .6544 .1344 .3511 -.7700 79 SER 79 -.9779 999.9900 -.7153 999.9900 .6705 -.3409 .6794 .5361 .5958 .0386 80 ASN 80 -2.8943 -1.3461 999.9900 999.9900 .7518 -1.1629 .6731 .3851 .5051 -.4861 81 LEU 81 -3.7702 -3.3760 999.9900 999.9900 .9565 -2.0632 .6762 .1587 .3743 -1.0710 82 ALA 82 -3.4646 999.9900 999.9900 999.9900 .7458 -1.3594 .6654 .3283 .4687 -.4313 83 GLY 83 -3.4864 999.9900 999.9900 999.9900 .7883 -1.3491 .5893 .4755 .5261 -.4083 84 ALA 84 -1.1160 999.9900 999.9900 999.9900 .7458 -.1851 .6691 .3143 .4621 .1533 85 VAL 85 -.6656 999.9900 .8662 999.9900 .7810 .3272 .6516 .1313 .3481 .3529 86 THR 86 .3363 999.9900 -.8810 999.9900 .4476 -.0324 .6534 -.2489 .1271 .0615 87 THR 87 .1937 999.9900 .4804 999.9900 .4476 .3739 .6577 -.2531 .1264 .3052 88 MET 88 -.2651 -2.0676 999.9900 .9587 .5203 -.2134 .6776 .5154 .5829 .0565 89 HIS 89 -.5497 1.0771 999.9900 999.9900 .6686 .3987 .6783 .3337 .4773 .4416 90 VAL 90 -.0951 999.9900 .8662 999.9900 .7810 .5174 .6558 .1178 .3420 .4651 91 ILE 91 .4877 -3.0500 999.9900 999.9900 .6034 -.6530 .6560 .0352 .2939 -.2535 92 ILE 92 -.1621 -.9493 999.9900 999.9900 .6034 -.1694 .6560 .0334 .2928 .0363 93 GLN 93 -1.2769 -2.6982 999.9900 1.3059 .5113 -.5395 .6807 .5239 .5893 -.1589 94 ALA 94 -.9610 999.9900 999.9900 999.9900 .7458 -.1076 .4826 .3145 .3846 .1455 95 PRO 95 -.2966 999.9900 999.9900 999.9900 .4496 .0765 .5439 -.3715 .0099 .0814 96 VAL 96 -3.2710 999.9900 .1416 999.9900 .7810 -.7828 .6567 .1321 .3507 -.3119 97 THR 97 -.0343 999.9900 -.8810 999.9900 .4476 -.1559 .6551 -.2661 .1178 -.0157 98 GLU 98 -1.0469 -.4051 999.9900 -1.0323 .6899 -.4486 .6773 .5327 .5929 -.0974 99 LYS 99 -3.5196 -.9566 999.9900 .3240 .7460 -.6164 .6748 .1462 .3664 -.3230 100 GLU 100 -1.7894 -.7281 999.9900 .3501 .6899 -.3694 .6778 .5147 .5827 -.0475 101 LYS 101 999.9900 1.1776 999.9900 -.4035 999.9900 .1235 .6747 -.0300 .2720 .2031 Means: -.6532 -1.5339 -.2915 .0889 .6979 -.2560 .6474 .2072 .3913 .0063 2.00 analyzed_6