1 MET 1 999.9900 .8879 999.9900 .9587 .0476 .6314 -.0268 .5454 .2853 .4826 2 GLY 2 -2.9723 999.9900 999.9900 999.9900 .4303 -1.2710 -.7595 .4060 -.1120 -.7239 3 HIS 3 -.5132 .6586 999.9900 999.9900 .5185 .2213 -.1532 .6588 .3205 .2339 4 HIS 4 -.4447 -.9211 999.9900 999.9900 .5967 -.2564 .2032 .5407 .4001 -.0051 5 HIS 5 -1.0475 .3722 999.9900 999.9900 -1.6368 -.7707 .0460 .5300 .3283 -.3472 6 HIS 6 -1.3805 .3416 999.9900 999.9900 .4328 -.2021 -.2713 -.1857 -.2214 -.2127 7 HIS 7 -3.0884 -.5551 999.9900 999.9900 .5185 -1.0417 .0921 .4470 .2991 -.5172 8 HIS 8 -.2681 .2436 999.9900 999.9900 -.6493 -.2246 -.3111 .2463 .0141 -.1477 9 LEU 9 -1.8089 -1.4996 999.9900 999.9900 .6486 -.8866 -.1674 -.0755 -.1138 -.5806 10 GLU 10 -1.0962 .5971 999.9900 -1.0323 .2101 -.3303 -.5435 .4190 .0179 -.2410 11 MET 11 -.3063 -2.5481 999.9900 .9587 -.3043 -.5500 -.9182 .6349 -.0122 -.4139 12 ALA 12 -1.9174 999.9900 999.9900 999.9900 .6550 -.6312 -.3794 .5802 .1804 -.2654 13 SER 13 .2908 999.9900 -.7153 999.9900 -.3096 -.2447 .4719 .3384 .3940 .0152 14 GLU 14 -1.8465 -1.1891 999.9900 -1.0323 .0339 -1.0085 -.2126 .2104 .0341 -.6727 15 GLU 15 -.8591 -2.8418 999.9900 -1.0323 .3899 -1.0858 -.2687 .4184 .1321 -.6990 16 GLY 16 1.1448 999.9900 999.9900 999.9900 .6890 .9169 .1134 .6909 .4343 .6595 17 GLN 17 -.3964 -.4838 999.9900 1.3059 .5113 .2342 -3.6566 -.4587 -1.7912 -.5297 18 VAL 18 .0815 999.9900 -1.0788 999.9900 .3189 -.2261 -.4468 -.6117 -.5430 -.3474 19 ILE 19 -.4647 -3.0500 999.9900 999.9900 .1689 -1.1153 -.0852 .0635 .0015 -.6735 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .4617 -.4941 -.1346 .6282 .3104 -.1237 21 CYS 21 .3472 999.9900 .1296 999.9900 .4013 .2927 -.8632 .6433 .0156 .1317 22 HIS 22 -.6280 .6809 999.9900 999.9900 .5967 .2165 .4345 .5911 .5259 .3350 23 THR 23 .1631 999.9900 .4804 999.9900 -.6102 .0111 .3304 .5252 .4441 .1778 24 VAL 24 -.2793 999.9900 .4980 999.9900 .7810 .3333 .4818 .5892 .5445 .4142 25 GLU 25 .8733 -.4584 999.9900 -1.0323 .3223 -.0738 .4010 .5011 .4594 .1012 26 THR 26 1.1372 999.9900 .7650 999.9900 .6112 .8378 .6682 .5980 .6273 .7559 27 TRP 27 .9545 .6993 999.9900 999.9900 .4467 .7002 .3953 .3285 .3563 .5649 28 ASN 28 1.3908 -.4258 999.9900 999.9900 .5940 .5197 .6434 .5038 .5620 .5413 29 GLU 29 1.0761 .7809 999.9900 -1.0323 .1264 .2378 .6640 .6781 .6722 .3822 30 GLN 30 1.2265 .1466 999.9900 1.3059 -.0576 .6553 -.6424 .5208 .0361 .4166 31 LEU 31 .9913 .8847 999.9900 999.9900 -.0308 .6151 -.9479 .6521 -.0145 .3099 32 GLN 32 1.2265 .6816 999.9900 1.3059 .1963 .8526 .1555 .4830 .3465 .6748 33 LYS 33 1.0429 .0381 999.9900 .3240 .6340 .4726 .5792 .6269 .6070 .5099 34 ALA 34 .3637 999.9900 999.9900 999.9900 -.1496 .1070 .6054 .6084 .6071 .3570 35 ASN 35 .2331 -1.2512 999.9900 999.9900 .3127 -.2351 -.0028 .1516 .0873 -.1113 36 GLU 36 .6116 -.4584 999.9900 -1.0323 .0339 -.2113 .4595 .3972 .4232 .0019 37 SER 37 -.0963 999.9900 -.0289 999.9900 -.5437 -.2229 .3336 .5059 .4341 .0341 38 LYS 38 -1.3537 .8596 999.9900 .3240 .6576 .1623 -.5433 -.3555 -.4337 -.0124 39 THR 39 .3017 999.9900 .6346 999.9900 .5164 .4842 -1.8704 .5229 -.4743 .0210 40 LEU 40 -.2181 -2.1315 999.9900 999.9900 -.9806 -1.1101 -3.2135 .0517 -1.3088 -1.2984 41 VAL 41 .3372 999.9900 -1.0788 999.9900 .5521 -.0632 .1709 .5878 .4141 .1139 42 VAL 42 .4077 999.9900 -.2457 999.9900 -.8010 -.2130 .2381 .6011 .4498 .0400 43 VAL 43 .5332 999.9900 -.5532 999.9900 .8960 .2920 -.2280 .6271 .2708 .2550 44 ASP 44 -.0277 -1.3328 999.9900 999.9900 -1.0225 -.7943 .6373 .1164 .3334 -.3258 45 PHE 45 -.2457 .1608 999.9900 999.9900 -1.2178 -.4342 -.4634 .5219 .1113 -.2488 46 THR 46 -1.0935 999.9900 -.8810 999.9900 .4826 -.4973 -.1609 .4218 .1790 -.2462 47 ALA 47 -1.3571 999.9900 999.9900 999.9900 -.2278 -.7924 .2888 .5262 .4273 -.1924 48 SER 48 .5661 999.9900 -.7153 999.9900 .7982 .2163 .5378 .5282 .5322 .3430 49 TRP 49 -.7409 -.8273 999.9900 999.9900 .5918 -.3255 .2972 .3345 .3190 -.0689 50 CYS 50 .0411 -1.0630 999.9900 .2382 .8268 .0108 .6070 .6283 .6194 .2131 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .2296 -1.6284 .1081 .0166 .0573 -.7830 52 PRO 52 .4698 999.9900 999.9900 999.9900 .4496 .4597 .4484 .4659 .4586 .4585 53 CYS 53 1.4696 -2.0054 999.9900 .2382 .0994 -.0496 .5052 .3515 .4155 .1097 54 ARG 54 .1485 .7037 999.9900 .6901 .1299 .4725 .5529 .5434 .5473 .4941 55 PHE 55 -.3097 .5389 999.9900 999.9900 .5949 .2747 .1385 .5848 .3989 .3095 56 ILE 56 -1.3063 -.0177 999.9900 999.9900 .1133 -.4036 .2912 .4180 .3652 -.1003 57 ALA 57 .0506 999.9900 999.9900 999.9900 -.3587 -.1541 -.2177 -.4587 -.3583 -.2461 58 PRO 58 .4698 999.9900 999.9900 999.9900 -.6674 -.0988 .5964 .5114 .5468 .2276 59 PHE 59 .8041 -.6612 999.9900 999.9900 .6382 .2604 .4140 .4529 .4367 .3296 60 PHE 60 .6090 .4845 999.9900 999.9900 .0736 .3890 .6221 .3278 .4504 .4234 61 ALA 61 .8001 999.9900 999.9900 999.9900 -.3587 .2207 .6800 .6472 .6608 .4421 62 ASP 62 1.0149 -.5059 999.9900 999.9900 -.5661 -.0190 -.3461 .3420 .0553 -.0122 63 LEU 63 .8182 .8847 999.9900 999.9900 .0933 .5988 .3188 .2899 .3020 .4810 64 ALA 64 .8001 999.9900 999.9900 999.9900 .4419 .6210 .3859 .6029 .5125 .5577 65 LYS 65 .6780 .8340 999.9900 -.0397 .1791 .3223 .4821 .4529 .4651 .3638 66 LYS 66 .0419 1.1488 999.9900 .2868 .5595 .4648 .6094 .6026 .6054 .5051 67 LEU 67 -1.2495 .9108 999.9900 999.9900 .4774 .0462 .2966 .5863 .4656 .2043 68 PRO 68 -1.1138 999.9900 999.9900 999.9900 -.8366 -.9752 .4947 .5518 .5280 -.2260 69 ASN 69 .3666 -.4258 999.9900 999.9900 .5588 .1666 .3196 .6697 .5238 .2978 70 VAL 70 -.3682 999.9900 .4980 999.9900 .1378 .0892 .3358 .6197 .5014 .2446 71 LEU 71 -.2787 -1.5832 999.9900 999.9900 .1315 -.5768 -.6448 .6472 .1089 -.3456 72 PHE 72 .1161 .5589 999.9900 999.9900 -.4285 .0822 -.6740 .5249 .0253 .0195 73 LEU 73 -.5178 .3561 999.9900 999.9900 -.2790 -.1469 .2920 .5685 .4533 .0840 74 LYS 74 -.3286 .1761 999.9900 .4996 .2547 .2203 -1.1198 .5342 -.1550 .0737 75 VAL 75 .3894 999.9900 .5873 999.9900 .2853 .4207 -.2621 .6129 .2483 .3226 76 ASP 76 -.0277 -1.1062 999.9900 999.9900 -1.3622 -.8320 -.9485 .3954 -.1646 -.6098 77 THR 77 .1314 999.9900 .0483 999.9900 .1092 .0963 .3315 .2796 .3012 .1800 78 ASP 78 .2706 -1.1062 999.9900 999.9900 .6310 -.0682 .3751 .1306 .2325 .0602 79 GLU 79 -1.4314 .6194 999.9900 -1.0323 .6424 -.3005 .0195 .2370 .1464 -.1576 80 LEU 80 -2.2364 .8847 999.9900 999.9900 -.9806 -.7774 -1.3057 .2272 -.4115 -.6822 81 LYS 81 .6780 .5334 999.9900 -.0770 .2547 .2624 .2740 .3103 .2952 .2709 82 SER 82 1.0911 999.9900 .3727 999.9900 .5991 .6876 .5902 .6435 .6213 .6593 83 VAL 83 .7260 999.9900 .8662 999.9900 .1378 .5767 .6253 .5971 .6088 .5905 84 ALA 84 .8241 999.9900 999.9900 999.9900 .4419 .6330 .6359 .6595 .6496 .6404 85 SER 85 .8760 999.9900 -.0289 999.9900 .4364 .4279 .4343 .5799 .5192 .4595 86 ASP 86 1.3227 -.5059 999.9900 999.9900 .8336 .5501 .3980 .5549 .4895 .5207 87 TRP 87 -.7928 1.2490 999.9900 999.9900 -.9146 -.1528 .3540 .5034 .4412 .0798 88 ALA 88 -1.7824 999.9900 999.9900 999.9900 .3801 -.7011 .4848 .5884 .5453 -.0822 89 ILE 89 -2.2875 -.0177 999.9900 999.9900 -.3927 -.8993 .2957 .5965 .4712 -.3611 90 GLN 90 -.8581 .6816 999.9900 1.3059 .1963 .3314 .0897 .6069 .3914 .3370 91 ALA 91 -.6925 999.9900 999.9900 999.9900 .8416 .0746 -.8295 .6724 .0467 -.0020 92 MET 92 -.2651 .6585 999.9900 .9587 -1.9874 -.1588 .2073 .3893 .3135 -.0065 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.4005 -.7471 -.0145 .5543 .3173 -.2386 94 THR 94 .3363 999.9900 .6346 999.9900 .7246 .5651 -.3809 .5587 .1672 .3747 95 PHE 95 -.2457 .2875 999.9900 999.9900 -.9498 -.3026 -1.2836 .0904 -.4821 -.4202 96 MET 96 -.7108 .3244 999.9900 .9587 -.8385 -.0665 -.3838 .2849 .0063 -.0608 97 PHE 97 -.2457 .5510 999.9900 999.9900 .0736 .1263 -2.1829 .1979 -.7941 -.3212 98 LEU 98 -1.2966 .5280 999.9900 999.9900 -1.5756 -.7814 -1.0616 .4411 -.1850 -.5929 99 LYS 99 -.6960 .4083 999.9900 .3240 .6340 .1989 -.5640 .1116 -.1699 .0774 100 GLU 100 -1.6894 .6687 999.9900 -1.0323 .0339 -.5048 .3805 .5883 .5018 -.1750 101 GLY 101 1.0314 999.9900 999.9900 999.9900 .5069 .7691 .6618 .6548 .6579 .7137 102 LYS 102 -.3286 1.1488 999.9900 .8769 -2.0338 .1081 .5692 .5652 .5669 .2392 103 ILE 103 -.4972 .6227 999.9900 999.9900 -.7199 -.1981 .5835 .6565 .6261 .1291 104 LEU 104 -2.8468 .5236 999.9900 999.9900 -.2242 -.8491 .1413 .5844 .3998 -.3643 105 ASP 105 -1.0188 -1.7735 999.9900 999.9900 -1.3622 -1.3848 -.8802 .3137 -.1838 -.9442 106 LYS 106 -.8267 .0381 999.9900 .3546 .5850 .1011 -.2962 .3584 .0856 .0811 107 VAL 107 .4077 999.9900 .8055 999.9900 .7394 .6508 .1475 .6031 .4133 .5406 108 VAL 108 .3116 999.9900 -1.0788 999.9900 .5258 -.0804 .2382 .5717 .4328 .1137 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .2782 -.1460 .2368 .4980 .3819 .1107 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 -.6283 -1.0749 .0860 .4723 .3113 -.3979 111 LYS 111 -.9887 .0632 999.9900 .3546 -.1497 -.0732 -1.3502 .5281 -.2545 -.1697 112 LYS 112 .6751 .9683 999.9900 .1731 -.5755 .2828 -.3490 .2710 .0127 .1908 113 ASP 113 .6354 -.5059 999.9900 999.9900 .5431 .2242 .6680 .6935 .6829 .4068 114 GLU 114 .8733 .8034 999.9900 .3501 .3899 .6042 .6992 .5876 .6341 .6172 115 LEU 115 .9913 .3099 999.9900 999.9900 -.0308 .4235 .3265 .5297 .4450 .4253 116 GLN 116 1.0064 .4660 999.9900 1.3059 .5636 .8355 .4080 .6515 .5500 .7336 117 SER 117 .8651 999.9900 -.0289 999.9900 .5740 .4701 .5903 .6345 .6161 .5270 118 THR 118 .7717 999.9900 .0483 999.9900 .1092 .3098 .3910 .6197 .5244 .3880 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .6034 .5308 .4988 .5475 .5272 .5277 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.2278 .2862 .6450 .5919 .6140 .4523 121 LYS 121 .9451 .8596 999.9900 .3546 .8827 .6793 .2968 .4524 .3876 .5923 122 HIS 122 .8571 .5385 999.9900 999.9900 .4328 .6095 .4318 .5100 .4774 .5540 123 LEU 123 -2.0123 -1.5262 999.9900 999.9900 .6258 -.9709 -.7368 .4624 -.0372 -.6374 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .2540 .5469 .4213 .4004 Means: -.1639 -.0568 -.0027 .2570 .0764 -.0083 -.0176 .4447 .2515 .0779 2.00 refined_10