1 MET 1 999.9900 -.2135 999.9900 .9587 .4206 .3886 .2652 .6012 .4485 .4064 2 GLY 2 -1.8567 999.9900 999.9900 999.9900 .8277 -.5145 -.1712 .6246 .2709 -.1439 3 HIS 3 -1.1973 -1.0384 999.9900 999.9900 -.6493 -.9617 -1.4148 .5149 -.2891 -.7570 4 HIS 4 -1.6168 -.7214 999.9900 999.9900 -1.6368 -1.3250 -.4995 -.2606 -.3601 -.9470 5 HIS 5 -3.0884 -.8163 999.9900 999.9900 -1.0138 -1.6395 .1714 .4753 .3487 -.8543 6 HIS 6 -3.0884 .6357 999.9900 999.9900 .4328 -.6733 .0566 .3790 .2447 -.3169 7 HIS 7 -3.0884 .3722 999.9900 999.9900 .5185 -.7326 .4222 .5732 .5103 -.2405 8 HIS 8 -3.0884 1.3256 999.9900 999.9900 .5967 -.3887 .5803 .2988 .4161 -.0574 9 LEU 9 -1.9664 .8730 999.9900 999.9900 .2381 -.2851 .2863 .5892 .4630 .0041 10 GLU 10 -1.8465 .7809 999.9900 1.7325 -.6780 -.0028 -.3691 .2974 .0197 -.0138 11 MET 11 -.2651 .8879 999.9900 .9587 -1.2625 .0797 .0205 .6545 .3903 .1657 12 ALA 12 -.6134 999.9900 999.9900 999.9900 .0817 -.2659 -.6658 .1932 -.1647 -.2511 13 SER 13 -1.8983 999.9900 .3727 999.9900 .8922 -.2111 -.3346 .4200 .1055 -.1096 14 GLU 14 -1.7894 -.2267 999.9900 -1.0323 1.0761 -.4931 .1958 .4475 .3426 -.2215 15 GLU 15 -2.8104 -.8169 999.9900 -1.0323 -.3220 -1.2454 .3264 .1677 .2339 -.7479 16 GLY 16 1.0529 999.9900 999.9900 999.9900 .6890 .8710 .4187 .5110 .4700 .6679 17 GLN 17 -.3431 -2.6982 999.9900 1.3059 .1963 -.3848 -1.6938 -.0723 -.7479 -.5509 18 VAL 18 .0815 999.9900 -1.0788 999.9900 .5776 -.1399 -.1102 .3728 .1716 -.0314 19 ILE 19 -.3198 -2.2551 999.9900 999.9900 .9338 -.5470 -.2957 .4134 .1179 -.3047 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .4617 -.4941 -.2510 .6517 .2756 -.1469 21 CYS 21 .2570 999.9900 .1296 999.9900 .7355 .3740 -.9840 .5784 -.0726 .1433 22 HIS 22 -.4783 1.2903 999.9900 999.9900 .5967 .4696 .4834 .5172 .5031 .4819 23 THR 23 .1631 999.9900 -.8810 999.9900 -.6102 -.4427 .3278 .5023 .4296 -.0996 24 VAL 24 -.2793 999.9900 -.5532 999.9900 .8960 .0212 .2896 .5325 .4313 .1771 25 GLU 25 .1885 .6046 999.9900 -1.0323 1.0761 .2092 .5979 .5553 .5731 .3317 26 THR 26 .8748 999.9900 .2916 999.9900 -.1184 .3494 .5995 .5392 .5643 .4374 27 TRP 27 1.0934 .3450 999.9900 999.9900 .7198 .7194 .4547 .3894 .4166 .6004 28 ASN 28 1.3908 -.4258 999.9900 999.9900 .6279 .5310 .6604 .4735 .5514 .5454 29 GLU 29 .7157 -.3559 999.9900 -1.0323 1.0761 .1009 .5785 .5101 .5386 .2487 30 GLN 30 .9013 .1167 999.9900 1.3059 .6133 .7343 -.4860 .5561 .1219 .5012 31 LEU 31 .9913 .8847 999.9900 999.9900 .7139 .8633 -.9480 .6433 -.0197 .4571 32 GLN 32 1.2265 .6816 999.9900 1.3059 .6133 .9568 .6066 .6084 .6076 .8404 33 LYS 33 .8536 .8340 999.9900 1.1993 .7669 .9706 .5598 .6501 .6125 .8661 34 ALA 34 .5364 999.9900 999.9900 999.9900 .5367 .5366 .4089 .6752 .5642 .5393 35 ASN 35 -.1896 -.4258 999.9900 999.9900 .9106 .0984 .2906 .4215 .3670 .2015 36 GLU 36 .8604 -.4224 999.9900 -1.0323 .3899 -.0511 .2759 .4929 .4025 .0941 37 SER 37 .1178 999.9900 .8786 999.9900 .5215 .5060 .3160 .6101 .4875 .4888 38 LYS 38 -1.2247 .8596 999.9900 -.0397 -.4103 -.1710 -.7132 -.3297 -.4895 -.2711 39 THR 39 -.1996 999.9900 .6346 999.9900 .4476 .2942 -2.0493 .5062 -.5586 -.1321 40 LEU 40 -.1836 -3.3760 999.9900 999.9900 .5787 -.9936 -2.4824 .4884 -.7494 -.9950 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .0545 -.3159 -.0332 .5399 .3011 -.0882 42 VAL 42 .5332 999.9900 .9747 999.9900 -.3121 .3986 -.1582 .5502 .2550 .3176 43 VAL 43 .5332 999.9900 -.0276 999.9900 -.2503 .0851 .1529 .6213 .4261 .2059 44 ASP 44 -.0277 -.8657 999.9900 999.9900 -.1878 -.3604 .1691 .5629 .3988 -.0698 45 PHE 45 -.2560 .8396 999.9900 999.9900 -2.2412 -.5525 -.8281 .4529 -.0808 -.4066 46 THR 46 -.5830 999.9900 -.2947 999.9900 -1.0006 -.6261 -.0765 .4637 .2386 -.2982 47 ALA 47 -1.6256 999.9900 999.9900 999.9900 -.1879 -.9067 -.3099 .3699 .0866 -.4384 48 SER 48 .8760 999.9900 -.0289 999.9900 .1597 .3356 .5031 .4857 .4929 .3991 49 TRP 49 -.9742 -.3018 999.9900 999.9900 -.4740 -.5833 .1213 .6002 .4006 -.2057 50 CYS 50 .2247 -1.0630 999.9900 .2382 -1.0535 -.4134 .6256 .6276 .6268 -.0667 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 -.0291 -.5355 .2105 .1208 .1607 -.1849 52 PRO 52 .6171 999.9900 999.9900 999.9900 .2989 .4580 .4820 .5133 .5003 .4778 53 CYS 53 1.4696 -.6826 999.9900 .2382 .5249 .3875 .5707 .6654 .6259 .4644 54 ARG 54 .6655 .8024 999.9900 .1593 -.4506 .2672 .4148 .6137 .5308 .3378 55 PHE 55 1.1962 .5747 999.9900 999.9900 -.4285 .4475 .5799 .6248 .6061 .5094 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .3195 -.6716 .3325 .6252 .5032 -.2114 57 ALA 57 .6648 999.9900 999.9900 999.9900 .6227 .6437 -.4844 -.3220 -.3896 .1203 58 PRO 58 .4523 999.9900 999.9900 999.9900 .8563 .6543 .4815 .3268 .3912 .5292 59 PHE 59 .8041 -.1118 999.9900 999.9900 .0736 .2553 .4525 .4708 .4631 .3378 60 PHE 60 .6090 .8308 999.9900 999.9900 .0736 .5045 .6499 .6409 .6447 .5608 61 ALA 61 .8001 999.9900 999.9900 999.9900 .0817 .4409 .5346 .5992 .5722 .5039 62 ASP 62 1.0815 -.3515 999.9900 999.9900 -.4783 .0839 -.0480 .3116 .1618 .1031 63 LEU 63 .8786 .8847 999.9900 999.9900 .9730 .9121 .3077 .4421 .3861 .6972 64 ALA 64 .8001 999.9900 999.9900 999.9900 .6708 .7354 .6050 .6622 .6383 .6845 65 LYS 65 .0670 .7597 999.9900 .4778 .0525 .3670 .4416 .5571 .5090 .4048 66 LYS 66 .6780 1.1776 999.9900 .1140 .5850 .5337 .3886 .4018 .3963 .4942 67 LEU 67 -.7094 -1.4996 999.9900 999.9900 .5787 -.5434 .3457 .4553 .4096 -.1658 68 PRO 68 -5.1268 999.9900 999.9900 999.9900 .5793 -2.2737 .3376 .0056 .1439 -1.0511 69 ASN 69 -3.4329 -1.0148 999.9900 999.9900 -1.7070 -2.0516 .4945 .4377 .4614 -1.0445 70 VAL 70 .4158 999.9900 .4980 999.9900 .8960 .6033 .1072 .6813 .4421 .5197 71 LEU 71 -.0766 -2.7185 999.9900 999.9900 -1.0998 -1.2983 .1040 -.0938 -.0114 -.7769 72 PHE 72 .1097 .5589 999.9900 999.9900 .2172 .2953 .4879 .5872 .5458 .3922 73 LEU 73 -.4738 -1.1113 999.9900 999.9900 .7348 -.2835 .0348 .0224 .0276 -.1586 74 LYS 74 -.7885 -.6131 999.9900 -.4035 .5595 -.3298 .2184 .4461 .3512 -.1407 75 VAL 75 .3894 999.9900 .9747 999.9900 -.1376 .4088 .4262 .7003 .5861 .4706 76 ASP 76 .0771 -1.3328 999.9900 999.9900 -1.3622 -.8726 -.5619 .4209 .0114 -.5518 77 THR 77 .1314 999.9900 -.8810 999.9900 .8957 .0487 .3558 .4626 .4181 .1929 78 ASP 78 .9921 -1.7105 999.9900 999.9900 -.7687 -.4957 .1737 .3257 .2624 -.1975 79 GLU 79 -1.4314 .8332 999.9900 -1.0323 .5390 -.2729 .1146 .1346 .1262 -.1404 80 LEU 80 -1.8089 .8730 999.9900 999.9900 -.2242 -.3867 -.6861 .4681 -.0128 -.2756 81 LYS 81 .8536 .6560 999.9900 .2495 .4783 .4974 .6063 .6267 .6182 .5314 82 SER 82 .9076 999.9900 -.0289 999.9900 .5740 .4842 .6031 .5575 .5765 .5227 83 VAL 83 1.0462 999.9900 -.0276 999.9900 .4426 .4871 .6276 .6450 .6377 .5468 84 ALA 84 .7636 999.9900 999.9900 999.9900 .8416 .8026 .4348 .6529 .5621 .6732 85 SER 85 1.1864 999.9900 -.0289 999.9900 .5215 .5597 .4863 .5780 .5398 .5487 86 ASP 86 1.1285 -1.7105 999.9900 999.9900 .5431 -.0129 .6573 .5603 .6007 .2358 87 TRP 87 -.7928 .5766 999.9900 999.9900 .5918 .1252 .5153 .6014 .5655 .2984 88 ALA 88 -1.7531 999.9900 999.9900 999.9900 .6550 -.5490 .4178 .5842 .5149 -.0240 89 ILE 89 -2.2875 -.0414 999.9900 999.9900 .3195 -.6698 .1053 .6520 .4242 -.2504 90 GLN 90 -1.3658 .4660 999.9900 1.3059 .6605 .2666 .2895 .5720 .4543 .3213 91 ALA 91 -.7587 999.9900 999.9900 999.9900 -.0775 -.4181 -.6522 .6419 .1027 -.2116 92 MET 92 -.1902 .8879 999.9900 .9587 -1.9874 -.0828 .3193 .2778 .2951 .0443 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .2426 -.4255 -.1095 .6576 .3380 -.0757 94 THR 94 .4874 999.9900 .6346 999.9900 .6695 .5972 -.3534 .6717 .2446 .4220 95 PHE 95 -.2457 .1608 999.9900 999.9900 .8629 .2593 -1.1470 .4684 -.2047 .0199 96 MET 96 -.3206 -.1452 999.9900 .9587 .0476 .1351 -.2747 .6095 .2411 .1459 97 PHE 97 -.5261 .5510 999.9900 999.9900 -.7419 -.2390 -2.7586 .4273 -.9001 -.6097 98 LEU 98 -.7230 -1.9410 999.9900 999.9900 .9565 -.5692 -2.8295 .2272 -1.0464 -.8619 99 LYS 99 -.6960 .7568 999.9900 .2495 .8457 .2811 -.5624 .4295 .0162 .1818 100 GLU 100 -1.4945 .4158 999.9900 -1.0323 -.1867 -.5744 .5048 .4626 .4802 -.2217 101 GLY 101 .8709 999.9900 999.9900 999.9900 -.2133 .3288 .3972 .6624 .5446 .4293 102 LYS 102 -.2858 .8340 999.9900 .1140 .1791 .1911 .5295 .4680 .4936 .2790 103 ILE 103 -.4972 -.2165 999.9900 999.9900 .7362 .0075 .3658 .6381 .5246 .2053 104 LEU 104 -3.0384 .8847 999.9900 999.9900 -.9806 -1.0447 .0701 .6804 .4261 -.4768 105 ASP 105 -1.0188 -.7868 999.9900 999.9900 -1.1781 -.9946 -.7208 .3171 -.1154 -.6775 106 LYS 106 -.4160 .0381 999.9900 .1731 -.3378 -.0739 -.7725 .4065 -.0848 -.1051 107 VAL 107 .4077 999.9900 .4980 999.9900 .5258 .4772 -.2933 .4857 .1611 .3248 108 VAL 108 -.1306 999.9900 -1.0788 999.9900 -.3121 -.5071 -.3220 .3841 .0899 -.2919 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .8897 .1597 -.3375 .4997 .1276 .1204 110 ALA 110 -1.7252 999.9900 999.9900 999.9900 .6227 -.5512 -.0641 .5518 .2952 -.1537 111 LYS 111 -.7885 1.1488 999.9900 -.0770 -2.0338 -.3655 -.4577 .3290 .0012 -.2794 112 LYS 112 .6751 .8596 999.9900 .5368 -.5755 .4066 .3302 .5299 .4466 .4133 113 ASP 113 .6354 -1.7105 999.9900 999.9900 .4469 -.2094 .6091 .6709 .6452 .1304 114 GLU 114 1.0761 -.2267 999.9900 -1.0323 .3568 .0434 .6421 .6228 .6308 .2398 115 LEU 115 .9913 .3099 999.9900 999.9900 .1315 .4776 .2284 .6095 .4507 .4541 116 GLN 116 1.0064 .0182 999.9900 1.3059 .6605 .7478 .4831 .6298 .5687 .6840 117 SER 117 .8760 999.9900 -.7153 999.9900 .6705 .2770 .5978 .5554 .5731 .3969 118 THR 118 1.2375 999.9900 .6346 999.9900 .5490 .8070 .4635 .5511 .5146 .6871 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .3195 .4362 .5543 .6674 .6203 .5060 120 ALA 120 .8001 999.9900 999.9900 999.9900 .4419 .6210 .3600 .6499 .5291 .5630 121 LYS 121 1.2214 .8596 999.9900 1.1681 .7460 1.0327 .1708 .2265 .2033 .7944 122 HIS 122 -.3228 .8055 999.9900 999.9900 .4328 .3052 .5494 .5392 .5435 .4008 123 LEU 123 -.1836 -2.3037 999.9900 999.9900 .7139 -.5911 .0411 .0316 .0356 -.3401 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .5249 .5192 .5216 .5220 Means: -.2471 -.1082 -.0076 .2643 .1631 -.0167 .0349 .4712 .2889 .0882 2.00 refined_14