1 MET 1 999.9900 -.2135 999.9900 .9587 .4206 .3886 .3616 .4733 .4225 .4001 2 ALA 2 -1.7252 999.9900 999.9900 999.9900 -.3130 -1.0191 .5474 .5719 .5617 -.2297 3 ASP 3 .6201 -1.3328 999.9900 999.9900 .7866 .0247 .2274 .5109 .3928 .1625 4 THR 4 .4802 999.9900 .9776 999.9900 .6695 .7091 .3822 .4379 .4147 .5895 5 GLY 5 -1.3851 999.9900 999.9900 999.9900 .2782 -.5534 -.0685 .5417 .2705 -.1584 6 GLU 6 -3.2255 .8332 999.9900 -1.0323 -.1867 -.9028 .0859 .0408 .0596 -.5808 7 VAL 7 .3116 999.9900 -1.0788 999.9900 .3189 -.1494 -.4927 .3808 .0168 -.1120 8 GLN 8 -.3854 -1.3908 999.9900 1.3059 -.5521 -.2556 -2.3473 .5746 -.6429 -.4659 9 PHE 9 .2569 -.4187 999.9900 999.9900 .8956 .2446 .2307 .5158 .3970 .2961 10 MET 10 -.3657 -.2135 999.9900 2.6340 .3104 .5913 -.0919 .5437 .2788 .4695 11 LYS 11 -.6145 -1.8181 999.9900 .6812 .2547 -.1631 -.1092 -.2482 -.1903 -.1676 12 PRO 12 .3744 999.9900 999.9900 999.9900 .4496 .4120 .3498 .4672 .4183 .4103 13 PHE 13 -.1866 -.4798 999.9900 999.9900 1.0159 .1165 .5564 .4198 .4767 .2652 14 ILE 14 -.0918 .2838 999.9900 999.9900 .4912 .2277 .5245 .3309 .4116 .3077 15 SER 15 .8349 999.9900 .8786 999.9900 -.6377 .3586 .0439 .6527 .3990 .3545 16 GLU 16 .1025 -.7281 999.9900 -1.0323 -2.5035 -1.0403 .3619 .5296 .4597 -.5450 17 LYS 17 -1.4779 -.2178 999.9900 1.2407 -.4892 .0593 .1903 .5381 .3932 .1464 18 SER 18 -.3100 999.9900 .3727 999.9900 -.5437 -.1603 .2469 .4835 .3849 .0499 19 SER 19 .7489 999.9900 .3727 999.9900 .0747 .3988 .5014 .5842 .5497 .4564 20 LYS 20 -2.7709 -.6131 999.9900 .4996 -.4892 -.5748 .5271 .6125 .5770 -.2478 21 SER 21 .2875 999.9900 -.7153 999.9900 .6931 .0884 .0327 .4733 .2897 .1542 22 LEU 22 -.1596 -1.9410 999.9900 999.9900 .3346 -.5887 -.1964 .1916 .0299 -.3542 23 GLU 23 -.9070 -2.8418 999.9900 -1.0323 -1.0906 -1.4679 .1182 -.2987 -.1250 -1.0087 24 ILE 24 .0718 -.2165 999.9900 999.9900 .4509 .1021 .2108 .5454 .4059 .2125 25 PRO 25 .4049 999.9900 999.9900 999.9900 .4021 .4035 .6103 .6478 .6322 .5163 26 LEU 26 .6509 -1.4036 999.9900 999.9900 .7949 .0141 .4107 .3406 .3698 .1587 27 GLY 27 .0582 999.9900 999.9900 999.9900 -.3452 -.1435 .6272 .6753 .6539 .2539 28 PHE 28 .8041 -.6014 999.9900 999.9900 .4513 .2180 .6505 .2925 .4417 .3194 29 ASN 29 .9310 .1037 999.9900 999.9900 .1006 .3784 .5386 .5580 .5499 .4464 30 GLU 30 .8171 -2.8418 999.9900 -1.0323 .0339 -.7558 .4073 .3560 .3773 -.3767 31 TYR 31 .6431 .1342 999.9900 999.9900 -1.3683 -.1970 .4638 .4053 .4297 .0556 32 PHE 32 -3.6149 -.0709 999.9900 999.9900 -.7419 -1.4759 .0983 .1785 .1451 -.8302 33 PRO 33 .4197 999.9900 999.9900 999.9900 .2426 .3312 -.8091 .4029 -.1021 .0640 34 ALA 34 -.7637 999.9900 999.9900 999.9900 -1.2174 -.9906 .1335 .5748 .3909 -.3182 35 PRO 35 .6201 999.9900 999.9900 999.9900 -1.6867 -.5333 .5194 .2895 .3853 -.0644 36 PHE 36 -1.3242 .1164 999.9900 999.9900 .2172 -.3302 -.0951 .4562 .2265 -.1259 37 PRO 37 -.7236 999.9900 999.9900 999.9900 .9143 .0953 -.0077 .5951 .3439 .1945 38 ILE 38 1.0067 -.0177 999.9900 999.9900 -.0740 .3050 .3927 .5442 .4811 .3704 39 THR 39 .3976 999.9900 .2916 999.9900 -.1848 .1681 -.0417 .6131 .3403 .2152 40 VAL 40 -.3909 999.9900 -1.0788 999.9900 -.5257 -.6651 -.0956 -.4678 -.3127 -.5117 41 ASP 41 -.9509 -.5192 999.9900 999.9900 -.1266 -.5322 .3022 .2101 .2485 -.2169 42 LEU 42 .0291 .8730 999.9900 999.9900 .6926 .5315 -.8651 .3381 -.1632 .2135 43 LEU 43 -.6830 -1.8410 999.9900 999.9900 .4227 -.7004 -.5565 .3009 -.0563 -.4714 44 ASP 44 -.6569 -1.7105 999.9900 999.9900 .5431 -.6081 .5704 -.0411 .2137 -.2590 45 TYR 45 1.0926 .5582 999.9900 999.9900 .6556 .7688 .2155 .4104 .3292 .5865 46 SER 46 .0652 999.9900 .6576 999.9900 .1597 .2942 .3812 .5895 .5027 .3707 47 GLY 47 -2.9723 999.9900 999.9900 999.9900 .4101 -1.2811 .2885 .5816 .4513 -.4230 48 ARG 48 -.6502 .7158 999.9900 .1593 -.0022 .0764 .2600 .1980 .2238 .1200 49 SER 49 .1980 999.9900 -.7153 999.9900 .5740 .0189 .4010 .5579 .4925 .2031 50 TRP 50 -.0034 -1.0414 999.9900 999.9900 -.9146 -.6531 -.1731 .5059 .2229 -.3253 51 THR 51 .0164 999.9900 .6346 999.9900 .0022 .2177 -.2571 .5361 .2056 .1864 52 VAL 52 -.3637 999.9900 -1.0788 999.9900 .6734 -.2564 .2207 .5861 .4339 .0076 53 ARG 53 -.5383 .8164 999.9900 .5548 .9385 .4652 -.2116 .6047 .2646 .3885 54 MET 54 -.3206 .5321 999.9900 .9587 -.3043 .2165 .4232 .3621 .3875 .2752 55 LYS 55 -.2023 .5334 999.9900 .9587 -.5755 .3346 .1754 .0623 .1094 .2729 56 LYS 56 -.3543 -.2695 999.9900 .3546 .8827 .1936 -1.0933 -.0902 -.5082 -.0308 57 ARG 57 -2.0927 .8024 999.9900 1.7915 .4407 .5467 .2927 .6138 .4800 .5200 58 GLY 58 -.2363 999.9900 999.9900 999.9900 -.3452 -.2907 .2078 .6953 .4786 .0804 59 GLU 59 -.4382 -.2011 999.9900 .3501 -.4821 -.1928 .2414 .6190 .4616 .0148 60 LYS 60 -.3038 .4083 999.9900 .1140 -.8987 -.1132 -.4975 .5571 .1177 -.0724 61 VAL 61 -.0951 999.9900 .3968 999.9900 -.1376 .0547 -1.4367 .2604 -.4467 -.2024 62 PHE 62 -.2058 .1164 999.9900 999.9900 .9272 .2793 -1.6205 .2030 -.5568 -.1159 63 LEU 63 -.7582 -.2519 999.9900 999.9900 -3.2047 -1.4050 -.6982 .1683 -.1927 -.9489 64 THR 64 -3.2663 999.9900 -.8810 999.9900 .2932 -1.2847 -.0980 -.7717 -.4910 -.9448 65 VAL 65 -1.2071 999.9900 .2799 999.9900 -2.9040 -1.2771 -.7389 .4460 -.0477 -.8248 66 GLY 66 -1.5840 999.9900 999.9900 999.9900 -1.7465 -1.6653 -1.2510 .2117 -.4384 -1.0924 67 TRP 67 .4280 .6993 999.9900 999.9900 .8342 .6539 .4598 .5479 .5112 .5939 68 GLU 68 .8604 .3534 999.9900 -1.0323 .5390 .1801 -.4466 .4637 .0844 .1229 69 ASN 69 1.1117 1.0524 999.9900 999.9900 .3587 .8409 -.1010 .6161 .3173 .6076 70 PHE 70 .6259 -.4798 999.9900 999.9900 -1.2178 -.3572 .4874 .5417 .5191 -.0085 71 VAL 71 1.0462 999.9900 -1.0788 999.9900 .7394 .2356 -1.2676 .5075 -.2321 -.0106 72 LYS 72 .6780 .7597 999.9900 .9312 .5850 .7770 .1826 -.5908 -.2686 .4967 73 ASP 73 .2706 -.5059 999.9900 999.9900 .5431 .1026 -.4260 .1738 -.0761 .0111 74 ASN 74 -.8722 -.4258 999.9900 999.9900 -1.3432 -.8804 .3616 .2998 .3255 -.3960 75 ASN 75 -2.8943 .2165 999.9900 999.9900 .1585 -.8398 .2319 .0893 .1487 -.4396 76 LEU 76 -.4738 .8710 999.9900 999.9900 -.2790 .0394 .5691 .6616 .6231 .2698 77 GLU 77 -1.3743 -.3402 999.9900 -1.0323 .6899 -.5142 .6228 .3593 .4691 -.1791 78 ASP 78 -.7312 -1.4542 999.9900 999.9900 .5431 -.5474 .0494 .4333 .2733 -.2319 79 GLY 79 -1.3026 999.9900 999.9900 999.9900 -.8367 -1.0696 .1882 .4960 .3592 -.3638 80 LYS 80 -.2400 -1.9682 999.9900 .6133 .4783 -.1006 -.1100 .5143 .2542 -.0141 81 TYR 81 .4225 .8258 999.9900 999.9900 .7784 .6756 -1.7536 .5016 -.4380 .1549 82 LEU 82 -.5127 -1.9410 999.9900 999.9900 -.6084 -1.0207 -1.8544 .3258 -.5826 -.9181 83 GLN 83 -.1966 1.2376 999.9900 1.3059 .7898 .7842 -2.3540 .3156 -.7967 .1830 84 PHE 84 -.2457 .5902 999.9900 999.9900 -1.2178 -.2911 -1.2255 -.0049 -.5135 -.4207 85 ILE 85 .0813 .2838 999.9900 999.9900 .1689 .1780 -1.2124 .6283 -.1386 -.0100 86 TYR 86 .0686 .7834 999.9900 999.9900 .6556 .5025 .4395 .6201 .5449 .5134 87 ASP 87 -3.3417 -.5889 999.9900 999.9900 .4469 -1.1612 .5433 .6480 .6044 -.4585 88 ARG 88 -2.9267 -.5225 999.9900 1.8004 -.4506 -.0598 .5603 .3691 .4488 .0901 89 ASP 89 -3.3417 -.9533 999.9900 999.9900 -1.8780 -2.0577 .5429 .3458 .4280 -1.0568 90 ARG 90 -.7709 -.5720 999.9900 .1593 .6017 -.0845 -.3295 .5675 .1937 -.0264 91 THR 91 .4171 999.9900 .0483 999.9900 .9813 .4822 .0080 .6227 .3666 .4155 92 PHE 92 .0629 -.4548 999.9900 999.9900 .2815 -.0368 -.4867 .4571 .0639 -.0280 93 TYR 93 .6244 -.1547 999.9900 999.9900 .5127 .3275 -.2104 .1436 -.0039 .1831 94 VAL 94 .3894 999.9900 .2799 999.9900 .6503 .4399 .4259 .4685 .4508 .4428 95 ILE 95 .3543 -.0177 999.9900 999.9900 -.1449 .0639 .0912 .6396 .4111 .1845 96 ILE 96 -.6670 -3.0500 999.9900 999.9900 -1.2029 -1.6400 -.0838 .6122 .3222 -.8783 97 TYR 97 -.6832 .2775 999.9900 999.9900 .5127 .0356 .3425 .4667 .4149 .1832 98 GLY 98 -.2363 999.9900 999.9900 999.9900 .8016 .2826 .4504 .6501 .5613 .4164 99 HIS 99 -.5879 -.3484 999.9900 999.9900 .5967 -.1132 .0531 .3379 .2192 .0103 100 ASN 100 -1.1452 -.2320 999.9900 999.9900 .3587 -.3395 .2770 .4388 .3714 -.0606 101 MET 101 -1.5488 -2.5481 999.9900 1.7963 .5203 -.4451 -.3217 .1761 -.0313 -.3210 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 .1917 .4326 .3294 .2513 Means: -.4271 -.3620 -.0688 .5855 -.0141 -.1451 -.0478 .3879 .2056 -.0231 2.00 refined_8