1 MET 1 999.9900 -2.0676 999.9900 .9587 .0476 -.3538 .2637 .5985 .4463 -.0398 2 GLY 2 -3.4864 999.9900 999.9900 999.9900 .7185 -1.3839 .3166 .6934 .5259 -.4395 3 HIS 3 -.5497 .2436 999.9900 999.9900 .3381 .0106 .2222 .6754 .4866 .1859 4 HIS 4 -3.0884 .8055 999.9900 999.9900 .1122 -.7235 .6118 .2877 .4228 -.2542 5 HIS 5 -.7615 -1.5062 999.9900 999.9900 -1.0138 -1.0938 -.1152 .5224 .2567 -.5749 6 HIS 6 -.3517 -1.1713 999.9900 999.9900 .4328 -.3634 -.1372 .2979 .1166 -.1859 7 HIS 7 -.2950 -.3484 999.9900 999.9900 .6686 .0084 -.3336 .4864 .1447 .0356 8 HIS 8 -1.6168 -.8163 999.9900 999.9900 .5185 -.6382 -.1299 .4043 .1817 -.3281 9 LEU 9 -1.9234 -1.4036 999.9900 999.9900 -.1723 -1.1664 -.0385 .2627 .1372 -.6550 10 GLU 10 -1.6894 .8332 999.9900 .3501 -1.0906 -.3992 -.3269 .4223 .1101 -.2502 11 MET 11 -.3657 -.2135 999.9900 .9587 .7725 .2880 -.0188 .6880 .3935 .3035 12 ALA 12 -1.6489 999.9900 999.9900 999.9900 .6227 -.5131 .0227 .5191 .3123 -.1211 13 SER 13 -1.5945 999.9900 -.0289 999.9900 -.0193 -.5476 -1.8239 .0210 -.7477 -.6891 14 GLU 14 -2.8104 .7809 999.9900 -1.0323 -2.5035 -1.3913 -1.3026 -.7233 -.9647 -1.2652 15 GLU 15 -1.4945 -.1645 999.9900 .3501 -.1867 -.3739 .2874 .1100 .1839 -.1830 16 GLY 16 .9290 999.9900 999.9900 999.9900 -.5578 .1856 -.2268 .6995 .2878 .2110 17 GLN 17 -.1966 -.4838 999.9900 1.3059 -.5521 .0183 -3.0442 -.1899 -1.3792 -.5268 18 VAL 18 .3894 999.9900 -.0276 999.9900 -.2503 .0372 -.6449 .1601 -.1753 -.0747 19 ILE 19 -.3198 .6227 999.9900 999.9900 .8537 .3855 -.1825 .5991 .2734 .3146 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .6227 -.4136 -.6990 .6516 .0888 -.2187 21 CYS 21 -.2217 999.9900 .1296 999.9900 .4013 .1031 -.7218 .5049 -.0062 .0185 22 HIS 22 .3273 .2086 999.9900 999.9900 1.0097 .5152 .5596 .6291 .6002 .5469 23 THR 23 -.0676 999.9900 .4804 999.9900 .1092 .1740 .5259 .5632 .5477 .3222 24 VAL 24 -.2793 999.9900 -.2457 999.9900 .6025 .0258 .4042 .4750 .4455 .1913 25 GLU 25 .7157 -.3559 999.9900 -1.0323 .3899 -.0707 .6390 .4409 .5234 .1329 26 THR 26 1.2375 999.9900 .2916 999.9900 .6112 .7134 .5479 .4463 .4886 .6269 27 TRP 27 .3500 .3450 999.9900 999.9900 -.1614 .1778 .5658 .2725 .3947 .2744 28 ASN 28 1.3908 -1.0148 999.9900 999.9900 .6279 .3346 .3907 .6176 .5231 .4024 29 GLU 29 .8733 .7809 999.9900 -1.0323 -1.0906 -.1172 .4633 .5831 .5331 .0963 30 GLN 30 .7370 .4956 999.9900 1.3059 -.7286 .4525 -.8748 .3875 -.1385 .2204 31 LEU 31 1.1349 .8847 999.9900 999.9900 .0933 .7043 -.7990 .6752 .0610 .3978 32 GLN 32 1.2265 .6816 999.9900 1.3059 .2680 .8705 .5031 .6099 .5654 .7658 33 LYS 33 1.2214 .8340 999.9900 1.1899 .2547 .9380 .6583 .6718 .6662 .8600 34 ALA 34 .6496 999.9900 999.9900 999.9900 -.0775 .2861 .6194 .6258 .6232 .4543 35 ASN 35 .2331 -.5009 999.9900 999.9900 -.1777 -.1485 .3111 -.0164 .1201 -.0301 36 GLU 36 .4426 1.1195 999.9900 .3501 .0339 .4865 .0833 .5711 .3678 .4334 37 SER 37 -.3643 999.9900 -.7153 999.9900 .6705 -.1364 -.3171 .5406 .1832 -.0371 38 LYS 38 -1.0228 .7114 999.9900 .4411 -.1497 .0842 -.4300 .0944 -.1241 .0122 39 THR 39 -.6474 999.9900 .0483 999.9900 .5164 -.0276 -2.0398 .5111 -.5517 -.3223 40 LEU 40 -.1479 -1.4036 999.9900 999.9900 -.9806 -.8440 -.2080 -.1334 -.1645 -.5747 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .6959 -.0237 .1133 .5164 .3484 .1117 42 VAL 42 .5686 999.9900 .3968 999.9900 -.1376 .2759 -.1531 .5913 .2811 .2532 43 VAL 43 .5686 999.9900 .8055 999.9900 .0545 .4762 -.2325 .6527 .2839 .3697 44 ASP 44 -.1930 -.8657 999.9900 999.9900 -.1266 -.3951 .4947 .5432 .5230 -.0295 45 PHE 45 -.5261 .1033 999.9900 999.9900 .6382 .0718 -.2177 .4705 .1837 .0936 46 THR 46 -1.8890 999.9900 -.8810 999.9900 .1092 -.8869 .0418 .5704 .3501 -.4097 47 ALA 47 -.8003 999.9900 999.9900 999.9900 -.9190 -.8596 .3332 .5734 .4734 -.2031 48 SER 48 .6370 999.9900 -.7153 999.9900 .7576 .2264 .1775 .4154 .3163 .2544 49 TRP 49 -.7409 -.8273 999.9900 999.9900 .5918 -.3255 .0982 .5391 .3554 -.0678 50 CYS 50 -.0684 -1.0630 999.9900 .2382 -.0920 -.2463 .6393 .6029 .6181 .0429 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .5943 -.2833 .2887 -.1398 .0507 -.1044 52 PRO 52 .6171 999.9900 999.9900 999.9900 .9143 .7657 -.0180 .4106 .2320 .4810 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .5249 -.0450 -.0062 .4886 .2824 .0504 54 ARG 54 .8469 -2.8571 999.9900 .6901 .5640 -.0132 .0702 .3525 .2349 .0509 55 PHE 55 .8041 .7639 999.9900 999.9900 -.1944 .4579 .5546 .6353 .6016 .5127 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .5300 -.6014 .2846 .5885 .4619 -.1862 57 ALA 57 .6648 999.9900 999.9900 999.9900 .3801 .5224 -.5215 -.2666 -.3728 .0642 58 PRO 58 .4523 999.9900 999.9900 999.9900 .7618 .6070 .4596 .4894 .4770 .5408 59 PHE 59 1.2230 -.6308 999.9900 999.9900 -.0075 .1949 .5286 .4644 .4911 .3156 60 PHE 60 .7405 .7639 999.9900 999.9900 .2815 .5953 .5677 .5416 .5525 .5790 61 ALA 61 .8001 999.9900 999.9900 999.9900 .2908 .5454 .6508 .6930 .6754 .6087 62 ASP 62 .9921 -.3515 999.9900 999.9900 -.5661 .0248 .2211 .4458 .3522 .1483 63 LEU 63 .8786 .8847 999.9900 999.9900 .7348 .8327 .5213 .4460 .4774 .6931 64 ALA 64 .8001 999.9900 999.9900 999.9900 .1657 .4829 .5160 .6643 .6025 .5365 65 LYS 65 -.0075 .8596 999.9900 .2495 .6805 .4063 .5867 .6441 .6202 .4661 66 LYS 66 .0419 1.0637 999.9900 .1731 .6340 .4171 .5350 .5838 .5635 .4578 67 LEU 67 -.8349 .9108 999.9900 999.9900 -.1229 -.0157 .4208 .5840 .5160 .1915 68 PRO 68 -3.6843 999.9900 999.9900 999.9900 -1.3105 -2.4974 .4598 .5061 .4868 -1.0072 69 ASN 69 -1.3289 -.8278 999.9900 999.9900 -.5831 -.9133 .2233 .3305 .2858 -.4372 70 VAL 70 .5686 999.9900 .7395 999.9900 -.1376 .3902 -.3546 .3997 .0854 .2431 71 LEU 71 -.0411 .3099 999.9900 999.9900 .6926 .3205 -.0239 .6307 .3579 .3136 72 PHE 72 .0966 .0765 999.9900 999.9900 .6382 .2705 -.5471 .6358 .1429 .1800 73 LEU 73 -.4552 -1.1113 999.9900 999.9900 .2381 -.4428 -.1823 .3439 .1246 -.2334 74 LYS 74 -.7885 -.2178 999.9900 1.4087 .6576 .4937 -.2315 .4168 .1467 .3792 75 VAL 75 .4077 999.9900 .7395 999.9900 -.3121 .2784 -.1724 .6255 .2930 .2576 76 ASP 76 .0771 -1.1646 999.9900 999.9900 -.8877 -.6584 -.6536 .4635 -.0019 -.4330 77 THR 77 .1314 999.9900 .4804 999.9900 .9813 .5310 .5278 .5330 .5308 .5308 78 ASP 78 .3915 -1.1062 999.9900 999.9900 -.5661 -.4269 .4797 .2652 .3546 -.1072 79 GLU 79 -1.4314 -.3559 999.9900 -1.0323 .7127 -.5267 .4614 .1202 .2624 -.2542 80 LEU 80 -1.8089 -1.5832 999.9900 999.9900 .6708 -.9071 -.3157 .5592 .1947 -.4956 81 LYS 81 .6751 .9683 999.9900 .1731 -.3378 .3303 .4912 .6098 .5604 .3932 82 SER 82 1.1864 999.9900 -.7153 999.9900 .1597 .2103 .4061 .6402 .5427 .3354 83 VAL 83 1.0462 999.9900 .8055 999.9900 .8960 .9159 .5900 .6513 .6257 .7978 84 ALA 84 .9879 999.9900 999.9900 999.9900 .4999 .7439 .4243 .6902 .5794 .6506 85 SER 85 .8651 999.9900 -.7153 999.9900 .4364 .1954 .2534 .5927 .4513 .2865 86 ASP 86 .9921 -.2599 999.9900 999.9900 .2628 .3317 .3426 .6180 .5032 .3911 87 TRP 87 -.7928 .9281 999.9900 999.9900 .0811 .0721 .5565 .5501 .5528 .2646 88 ALA 88 -3.0686 999.9900 999.9900 999.9900 -.1129 -1.5907 .2135 .0783 .1346 -.7224 89 ILE 89 -1.7126 -.0414 999.9900 999.9900 .2216 -.5108 .1041 .5506 .3645 -.1756 90 GLN 90 -.9796 -.9749 999.9900 1.3059 .1963 -.1131 .1384 .6222 .4206 .0514 91 ALA 91 -.9001 999.9900 999.9900 999.9900 -.0105 -.4553 -.5516 .6546 .1520 -.2019 92 MET 92 -.1902 .2428 999.9900 .9587 -1.9874 -.2440 .4715 .3011 .3721 -.0339 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.1050 -.5993 .0551 .6624 .4093 -.1203 94 THR 94 .4874 999.9900 .6346 999.9900 .1586 .4269 .1810 .6591 .4599 .4241 95 PHE 95 -.2457 .5589 999.9900 999.9900 -.0075 .1019 -1.3324 .4040 -.3195 -.1245 96 MET 96 -.3206 .5321 999.9900 .9587 .7725 .4857 -.9836 .5991 -.0603 .2597 97 PHE 97 -.2457 .5510 999.9900 999.9900 -.0075 .0993 -4.5312 .4769 -1.6098 -.7513 98 LEU 98 -1.3650 -2.5464 999.9900 999.9900 -.5333 -1.4816 -3.4115 .2282 -1.2883 -1.5256 99 LYS 99 -.6960 .7568 999.9900 .2495 .8827 .2885 -.9222 .2596 -.2328 .1114 100 GLU 100 -1.4945 1.1195 999.9900 .3501 .2491 .0561 .4065 .4777 .4480 .1847 101 GLY 101 .8709 999.9900 999.9900 999.9900 -1.0172 -.0731 .4382 .4904 .4672 .1956 102 LYS 102 -.2075 .8340 999.9900 .9443 -.5755 .3879 .6415 .5360 .5799 .4453 103 ILE 103 -1.3252 .4983 999.9900 999.9900 .2717 -.1850 .4394 .6628 .5697 .1094 104 LEU 104 -1.6816 .1629 999.9900 999.9900 -1.0998 -.8728 -2.6672 .5083 -.8148 -.9555 105 ASP 105 -1.0188 -.7868 999.9900 999.9900 .5121 -.4312 -2.3709 .0943 -.9329 -.7140 106 LYS 106 -.6145 .3782 999.9900 .6906 .7872 .3864 -.5826 .4310 .0086 .2544 107 VAL 107 .5686 999.9900 .7395 999.9900 .6503 .6528 .1484 .6223 .4249 .5458 108 VAL 108 .5332 999.9900 -1.0788 999.9900 .7810 .0785 .1767 .5598 .4002 .1944 109 GLY 109 -.8286 999.9900 999.9900 999.9900 .4303 -.1991 .2950 .5268 .4238 .1059 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 .2671 -.8449 -.4141 .2705 -.0148 -.4584 111 LYS 111 -.9887 1.1634 999.9900 .1731 -1.6664 -.2291 -.6471 .1947 -.1560 -.2283 112 LYS 112 1.0838 1.1488 999.9900 .5368 -.2707 .6071 -.1896 .4404 .1779 .4695 113 ASP 113 .9921 -2.0001 999.9900 999.9900 .5121 -.1653 .5095 .4845 .4949 .0996 114 GLU 114 .8171 .8332 999.9900 .3501 .3899 .5976 .6391 .6197 .6278 .6082 115 LEU 115 .9913 .3099 999.9900 999.9900 -.0758 .4085 .2556 .5336 .4178 .4029 116 GLN 116 1.0064 .4660 999.9900 1.3059 1.1269 .9763 .1647 .6553 .4509 .7875 117 SER 117 .8651 999.9900 -.0289 999.9900 -.0193 .2723 .4593 .5373 .5048 .3627 118 THR 118 .7717 999.9900 .2916 999.9900 .1586 .4073 .3628 .5787 .4888 .4327 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .9338 .6409 .5711 .6419 .6124 .6272 120 ALA 120 .8001 999.9900 999.9900 999.9900 .2671 .5336 .6843 .6576 .6687 .6023 121 LYS 121 1.0429 .5334 999.9900 .9771 .6576 .8376 .5095 .3142 .3956 .7160 122 HIS 122 .1567 .5385 999.9900 999.9900 -1.6368 -.3138 .6114 .4791 .5342 .0298 123 LEU 123 -2.1729 -1.2835 999.9900 999.9900 .6708 -.9285 .3629 .2334 .2873 -.4379 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .4984 .4997 .4991 .4990 Means: -.1973 -.0993 .0147 .5273 .1129 .0170 -.0523 .4601 .2460 .0901 2.00 refined_19