1 MET 1 999.9900 -.2135 999.9900 .9587 .0476 .2643 .5261 .6518 .5947 .3941 2 GLY 2 -2.4582 999.9900 999.9900 999.9900 .4303 -1.0139 .4171 .5085 .4679 -.2756 3 HIS 3 -1.9498 -2.4183 999.9900 999.9900 -1.6368 -2.0016 -.0331 -1.5752 -.9326 -1.5226 4 HIS 4 .0380 -.1773 999.9900 999.9900 -.3908 -.1767 .2157 -.0306 .0721 -.0690 5 HIS 5 -.5497 .2436 999.9900 999.9900 -.1902 -.1655 -.6802 .2099 -.1610 -.1933 6 HIS 6 -2.5191 .6122 999.9900 999.9900 .5185 -.4628 .3150 .5088 .4280 -.1129 7 HIS 7 -3.0884 .2436 999.9900 999.9900 -.6493 -1.1647 .0370 -.0913 -.0378 -.7097 8 HIS 8 -2.5191 .2436 999.9900 999.9900 .2322 -.6811 -.3650 .0751 -.1082 -.4666 9 LEU 9 -2.6981 .5315 999.9900 999.9900 .3346 -.6107 .4894 .3457 .4056 -.1994 10 GLU 10 -1.3222 .7809 999.9900 -1.0323 .4526 -.2802 .0653 .5561 .3516 -.0833 11 MET 11 -2.2339 -.2135 999.9900 .9587 .6113 -.2194 .6623 .5023 .5690 .0479 12 ALA 12 -3.4646 999.9900 999.9900 999.9900 .0212 -1.7217 .0731 -.4467 -.2301 -.9542 13 SER 13 -.2251 999.9900 -.0289 999.9900 -.5437 -.2659 -.2095 -.2961 -.2600 -.2606 14 GLU 14 -1.6450 -.4402 999.9900 -1.0323 .0339 -.7709 -.5816 .2559 -.0931 -.5682 15 GLU 15 -.3633 -.5578 999.9900 -1.0323 -.1867 -.5350 -.0540 .5901 .3217 -.2673 16 GLY 16 .9290 999.9900 999.9900 999.9900 .4303 .6796 -.4272 .6868 .1917 .4047 17 GLN 17 -.2658 -.4838 999.9900 1.3059 .6605 .3042 -3.1625 -.3143 -1.5011 -.3767 18 VAL 18 .5332 999.9900 .4980 999.9900 .7810 .6041 -1.0720 .2125 -.3227 .1905 19 ILE 19 -.4647 -.0177 999.9900 999.9900 .6034 .0403 -.3982 .4924 .1213 .0430 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .4999 -.4750 -.3810 .6679 .2309 -.1658 21 CYS 21 .3472 999.9900 .1296 999.9900 -1.7809 -.4347 -1.4545 .5107 -.3081 -.4496 22 HIS 22 -.9209 .8055 999.9900 999.9900 .5185 .1343 .2200 .3733 .3095 .1993 23 THR 23 .5049 999.9900 .7650 999.9900 .6112 .6270 -.0548 .3912 .2054 .4435 24 VAL 24 -.2954 999.9900 .2799 999.9900 .8960 .2935 .5062 .5870 .5533 .3947 25 GLU 25 .7157 .7809 999.9900 -1.0323 .7566 .3052 .6214 .5841 .5996 .4044 26 THR 26 1.2375 999.9900 1.4642 999.9900 .5490 1.0836 .5878 .5566 .5696 .8790 27 TRP 27 1.0934 -.5700 999.9900 999.9900 -.4740 .0165 .4889 .4608 .4725 .1998 28 ASN 28 1.1272 -.5828 999.9900 999.9900 .4840 .3428 .6395 .5185 .5690 .4373 29 GLU 29 .7157 .7809 999.9900 .3501 .2491 .5239 .6454 .5738 .6037 .5525 30 GLN 30 1.0381 .0182 999.9900 1.3059 .6605 .7557 -.6809 .5640 .0453 .4843 31 LEU 31 .9913 .8847 999.9900 999.9900 .5293 .8018 -1.0918 .6535 -.0737 .3934 32 GLN 32 1.2265 .1562 999.9900 1.3059 .5113 .8000 .4629 .5542 .5162 .7028 33 LYS 33 1.2214 -.2970 999.9900 .4778 .7669 .5294 .5852 .6668 .6328 .5570 34 ALA 34 .5364 999.9900 999.9900 999.9900 .8018 .6691 .5250 .6673 .6081 .6326 35 ASN 35 -.1896 .3778 999.9900 999.9900 -.2632 -.0250 .1187 .1056 .1111 .0299 36 GLU 36 .8733 -.3559 999.9900 -1.0323 .4526 -.0156 .3087 .4260 .3771 .1121 37 SER 37 .1093 999.9900 .3727 999.9900 .3088 .2636 .3163 .5622 .4598 .3339 38 LYS 38 -1.2247 1.1776 999.9900 .5761 .8827 .3975 -.5684 .1601 -.1434 .2256 39 THR 39 -.6341 999.9900 -.2947 999.9900 .7246 -.0681 -1.2882 .5407 -.2213 -.1903 40 LEU 40 -.1836 -1.4036 999.9900 999.9900 .4774 -.3699 -.1436 .2004 .0571 -.2106 41 VAL 41 .0764 999.9900 -1.0788 999.9900 -.4490 -.4838 .0339 .5322 .3246 -.1771 42 VAL 42 .3894 999.9900 .4980 999.9900 -.8010 .0288 .2456 .4656 .3739 .1595 43 VAL 43 .5332 999.9900 .2799 999.9900 -.0858 .2424 .4595 .5755 .5271 .3524 44 ASP 44 -.0277 -2.0928 999.9900 999.9900 .2628 -.6192 .4376 .2741 .3422 -.2292 45 PHE 45 -.4296 .1608 999.9900 999.9900 -.3041 -.1910 .0669 .3332 .2222 -.0346 46 THR 46 -1.8890 999.9900 -.8810 999.9900 -.2561 -1.0087 .0353 .5992 .3642 -.4783 47 ALA 47 -.8937 999.9900 999.9900 999.9900 -.0434 -.4686 .3540 .5897 .4915 .0016 48 SER 48 .1589 999.9900 .3727 999.9900 .6931 .4083 .1210 .4457 .3104 .3583 49 TRP 49 -1.3140 -.3018 999.9900 999.9900 -.1614 -.5924 .4180 .5372 .4875 -.1644 50 CYS 50 .2247 -1.2586 999.9900 .2382 .4013 -.0986 .6736 .6726 .6730 .1586 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .7039 -.2285 .0971 -.0599 .0099 -.1049 52 PRO 52 .6171 999.9900 999.9900 999.9900 .2989 .4580 .1768 .4893 .3591 .3955 53 CYS 53 1.4696 -2.0054 999.9900 .2382 -.6280 -.2314 .2621 .4361 .3636 -.0379 54 ARG 54 .6655 .7037 999.9900 .1593 .4407 .4257 .5961 .5471 .5675 .4674 55 PHE 55 .6090 .7639 999.9900 999.9900 -.0075 .4551 .5598 .6202 .5950 .5091 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .2216 -.7042 .0889 .5531 .3597 -.2941 57 ALA 57 .6648 999.9900 999.9900 999.9900 .5367 .6007 -.5408 -.5211 -.5293 .0349 58 PRO 58 .4698 999.9900 999.9900 999.9900 .7618 .6158 .5109 .5975 .5614 .5850 59 PHE 59 .6090 .8308 999.9900 999.9900 .5495 .6631 .5391 .6586 .6088 .6374 60 PHE 60 .6090 .4845 999.9900 999.9900 .2815 .4583 .6289 .4545 .5272 .4917 61 ALA 61 .2107 999.9900 999.9900 999.9900 .2671 .2389 .6275 .6621 .6477 .4418 62 ASP 62 .6354 -.4551 999.9900 999.9900 -1.1781 -.3326 .4357 .4221 .4277 -.0280 63 LEU 63 .8786 .6236 999.9900 999.9900 .9730 .8251 .5442 .4622 .4964 .6963 64 ALA 64 .9879 999.9900 999.9900 999.9900 .3801 .6840 .6449 .5885 .6120 .6503 65 LYS 65 .0670 -2.9005 999.9900 .5131 -.4892 -.4593 .2404 .3950 .3306 -.2373 66 LYS 66 1.2214 .8340 999.9900 -.0770 .5595 .4922 .4869 .6054 .5560 .5076 67 LEU 67 -1.5047 .9108 999.9900 999.9900 .1683 -.1419 .3641 .5590 .4778 .0995 68 PRO 68 -.4052 999.9900 999.9900 999.9900 -.5244 -.4648 .5706 .5192 .5406 .0400 69 ASN 69 .5247 .3778 999.9900 999.9900 -.3577 .1816 -.1257 .5628 .2759 .1964 70 VAL 70 .3372 999.9900 .7395 999.9900 .7394 .6054 .0206 .5604 .3355 .4794 71 LEU 71 -.2022 .8730 999.9900 999.9900 .2381 .3030 -.6866 .5994 .0636 .1643 72 PHE 72 .0900 .5589 999.9900 999.9900 .1482 .2657 -1.7145 .4469 -.4537 -.0941 73 LEU 73 -.5127 -.8335 999.9900 999.9900 .5787 -.2558 -.4781 .3819 .0236 -.1727 74 LYS 74 -.9887 -2.9005 999.9900 .8416 .6576 -.3097 -1.0519 .2731 -.2790 -.3325 75 VAL 75 .3116 999.9900 .4980 999.9900 -.2503 .1864 -.3321 .5455 .1799 .1546 76 ASP 76 .0267 -.4551 999.9900 999.9900 -.5661 -.3315 -.0345 .3962 .2167 -.1266 77 THR 77 -.3004 999.9900 .0483 999.9900 -.1184 -.1235 .4945 .4981 .4966 .1244 78 ASP 78 .2706 -1.1062 999.9900 999.9900 -.1266 -.3207 .3019 .1803 .2310 -.0960 79 GLU 79 -1.4314 -.6255 999.9900 -1.0323 -.1867 -.8190 .2540 .0592 .1403 -.4938 80 LEU 80 -2.5767 -1.6462 999.9900 999.9900 -.1723 -1.4651 .3441 .4228 .3900 -.7257 81 LYS 81 1.0429 .1550 999.9900 1.0897 .8827 .8520 .5120 .3487 .4167 .7315 82 SER 82 .3042 999.9900 .6576 999.9900 .0747 .3455 .4746 .5628 .5261 .4148 83 VAL 83 .7260 999.9900 .4980 999.9900 .7810 .6684 .6213 .5692 .5909 .6391 84 ALA 84 .6648 999.9900 999.9900 999.9900 .9520 .8084 .6766 .6377 .6539 .7328 85 SER 85 1.0911 999.9900 -.0289 999.9900 .6235 .5619 .5769 .6375 .6123 .5800 86 ASP 86 .9921 -.5059 999.9900 999.9900 .2628 .2497 .6120 .6758 .6492 .4074 87 TRP 87 -1.3140 .3768 999.9900 999.9900 .5918 -.1151 .4999 .5974 .5567 .1504 88 ALA 88 -1.7531 999.9900 999.9900 999.9900 .7881 -.4825 .4310 .5274 .4872 -.0017 89 ILE 89 -1.5698 -.0414 999.9900 999.9900 .4509 -.3868 .1377 .5941 .4039 -.0857 90 GLN 90 -.8581 1.1250 999.9900 1.3059 .3348 .4769 .1588 .6957 .4720 .4603 91 ALA 91 -.9001 999.9900 999.9900 999.9900 .8152 -.0424 -.0210 .6915 .3946 .1464 92 MET 92 -.3503 .8879 999.9900 .9587 -1.9874 -.1228 .2671 .4580 .3785 .0390 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 -.5244 -1.6120 -.7646 .5649 .0109 -.8559 94 THR 94 .4874 999.9900 .6346 999.9900 .9813 .7011 -.1436 .5110 .2383 .4941 95 PHE 95 -.2457 .8396 999.9900 999.9900 -.0075 .1955 -1.8682 .5127 -.4794 -.1538 96 MET 96 -.3206 .5321 999.9900 .9587 .7725 .4857 -1.0782 .4787 -.1700 .2239 97 PHE 97 -.2457 .5510 999.9900 999.9900 .5495 .2849 -2.1359 .4587 -.6224 -.1645 98 LEU 98 -1.2649 -3.3760 999.9900 999.9900 -.9806 -1.8738 -2.3604 -.0166 -.9932 -1.5997 99 LYS 99 -.6960 .8340 999.9900 .1731 .0060 .0980 .0039 .5174 .3034 .1445 100 GLU 100 -1.4945 1.1195 999.9900 -1.0323 .0814 -.3315 .5682 .4378 .4921 -.0533 101 GLY 101 .9055 999.9900 999.9900 999.9900 .5069 .7062 .5985 .5729 .5842 .6459 102 LYS 102 -.3161 -1.9682 999.9900 -.4035 -.5755 -.7334 .5113 .3619 .4242 -.3991 103 ILE 103 -.4584 .6227 999.9900 999.9900 .7362 .3002 .6284 .6323 .6307 .4322 104 LEU 104 -2.5767 .8730 999.9900 999.9900 .2713 -.4775 .2050 .6727 .4779 -.1109 105 ASP 105 -.9091 -3.7306 999.9900 999.9900 .3772 -1.4208 -.0393 .4732 .2597 -.7657 106 LYS 106 -.1715 .9683 999.9900 .6133 -.2082 .3630 .2258 .5169 .3956 .3654 107 VAL 107 .4077 999.9900 .1416 999.9900 .6734 .4076 .0573 .5751 .3594 .3710 108 VAL 108 .2313 999.9900 -1.0788 999.9900 .7810 -.0221 .1549 .5228 .3695 .1223 109 GLY 109 -.8286 999.9900 999.9900 999.9900 .0351 -.3967 .3168 .6089 .4791 .0331 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 .2908 -.6153 -1.1599 .3726 -.2659 -.5045 111 LYS 111 -.4529 1.2989 999.9900 .3546 -.6710 .1769 -.7689 .3071 -.1412 .0604 112 LYS 112 1.0838 .8340 999.9900 -.0397 -.6710 .2335 .4293 .5922 .5243 .3127 113 ASP 113 .9921 -.2599 999.9900 999.9900 .7866 .5063 .5794 .6180 .6019 .5432 114 GLU 114 1.0761 .6687 999.9900 1.7325 1.0761 1.1384 .5377 .6318 .5926 .9538 115 LEU 115 .2902 .3099 999.9900 999.9900 .7753 .4585 .0803 .5169 .3350 .3945 116 GLN 116 .7451 .5350 999.9900 1.3059 .5636 .7874 .6736 .5886 .6240 .7353 117 SER 117 .8760 999.9900 -.7153 999.9900 .3425 .1677 .4109 .5455 .4894 .2919 118 THR 118 1.2375 999.9900 1.6096 999.9900 .6695 1.1722 .5692 .5733 .5716 .9318 119 ILE 119 1.0115 .6227 999.9900 999.9900 .1133 .5825 .4483 .5432 .5037 .5478 120 ALA 120 .5364 999.9900 999.9900 999.9900 -.2694 .1335 .6857 .6539 .6672 .4017 121 LYS 121 1.2214 1.1188 999.9900 .1140 .2547 .5646 -.6379 .2940 -.0943 .3541 122 HIS 122 -.3228 .0552 999.9900 999.9900 .5967 .1097 .5076 .6676 .6009 .3008 123 LEU 123 -1.4828 -2.3037 999.9900 999.9900 .7753 -1.0038 .0378 .1442 .0999 -.5659 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .2455 .0963 .1603 .1709 Means: -.2176 -.1082 .2242 .3148 .2078 .0266 .0409 .4332 .2693 .1083 2.00 refined_10