1 MET 1 999.9900 -.5441 999.9900 .9587 .3104 .2417 .2855 .5931 .4533 .3207 2 GLY 2 -1.1293 999.9900 999.9900 999.9900 .7185 -.2054 -.1975 .5772 .2329 -.0078 3 HIS 3 -1.0475 .3416 999.9900 999.9900 .5967 -.0364 .1159 .5341 .3598 .1081 4 HIS 4 -.2420 -.2881 999.9900 999.9900 .8552 .1084 -.6426 .3172 -.0827 -.0001 5 HIS 5 -.8643 -.0777 999.9900 999.9900 -.3908 -.4443 .0036 .4451 .2611 -.1768 6 HIS 6 -3.0884 .3416 999.9900 999.9900 -.1902 -.9790 .4609 .5489 .5122 -.3854 7 HIS 7 -3.0884 -.8163 999.9900 999.9900 .5967 -1.1027 .1295 -.0393 .0310 -.6435 8 HIS 8 -3.0884 -1.7284 999.9900 999.9900 .5185 -1.4328 -.5744 -.1660 -.3362 -1.0077 9 LEU 9 -1.6261 .5315 999.9900 999.9900 -.2242 -.4396 -.1544 .4318 .1876 -.2083 10 GLU 10 -.5578 .8225 999.9900 .3501 -.5746 .0101 -.1576 .3480 .1373 .0384 11 MET 11 -1.6625 .3567 999.9900 .9587 -1.9874 -.5836 .0691 .5626 .3570 -.2838 12 ALA 12 -2.1491 999.9900 999.9900 999.9900 .8152 -.6669 -.3060 .4892 .1579 -.2877 13 SER 13 -.2806 999.9900 -.7153 999.9900 .1597 -.2787 .0583 .5252 .3307 -.0505 14 GLU 14 -3.2255 -.3559 999.9900 -1.0323 .6899 -.9810 .4034 .1733 .2692 -.5579 15 GLU 15 -.3533 -1.7714 999.9900 -1.0323 .4526 -.6761 -.2488 .5350 .2084 -.4030 16 GLY 16 .6686 999.9900 999.9900 999.9900 .7185 .6935 .3899 .6681 .5445 .6113 17 GLN 17 -.1884 -.9251 999.9900 1.3059 .7055 .2245 -3.5251 -.0933 -1.5232 -.4534 18 VAL 18 .0815 999.9900 -.0276 999.9900 .7810 .2783 -.1257 .0579 -.0186 .1534 19 ILE 19 -.4647 -.0177 999.9900 999.9900 .7362 .0846 -.0792 .5922 .3125 .1534 20 ALA 20 -1.8806 999.9900 999.9900 999.9900 .8018 -.5394 -.2751 .6276 .2515 -.1816 21 CYS 21 .3472 999.9900 .1296 999.9900 -.3261 .0503 -1.1453 .6031 -.1254 -.0783 22 HIS 22 -.6280 .6809 999.9900 999.9900 .7352 .2627 .3350 .5570 .4645 .3360 23 THR 23 .3017 999.9900 .4804 999.9900 -.8522 -.0234 .4846 .6610 .5875 .2151 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .6503 -.2359 .5049 .6128 .5678 .0820 25 GLU 25 .8733 -.6255 999.9900 -1.0323 .2101 -.1436 .6114 .6563 .6376 .1155 26 THR 26 1.2375 999.9900 .6346 999.9900 -.1184 .5846 .6765 .5815 .6211 .6023 27 TRP 27 .3500 .0052 999.9900 999.9900 .2792 .2114 .4471 .4459 .4464 .3055 28 ASN 28 1.3908 .2165 999.9900 999.9900 .4840 .6971 .5092 .6762 .6066 .6553 29 GLU 29 1.0761 .8034 999.9900 .3501 .7566 .7465 .5520 .5732 .5644 .6852 30 GLN 30 .7370 .4956 999.9900 1.3059 -.2736 .5662 -.6046 .5467 .0670 .3678 31 LEU 31 1.1349 .8847 999.9900 999.9900 -.4635 .5187 -.6348 .5234 .0408 .2889 32 GLN 32 .8469 .6816 999.9900 1.3059 -.0576 .6942 .5689 .5853 .5784 .6551 33 LYS 33 1.2214 -.2562 999.9900 .3546 .1791 .3707 .6526 .3799 .4935 .4123 34 ALA 34 .9879 999.9900 999.9900 999.9900 .6708 .8293 .5627 .6300 .6020 .7128 35 ASN 35 -.1896 .2165 999.9900 999.9900 -.1777 -.0503 .3634 .0213 .1638 .0468 36 GLU 36 .7157 -1.3804 999.9900 -1.0323 .0814 -.4039 -.4827 .1129 -.1353 -.3309 37 SER 37 -.0963 999.9900 .6576 999.9900 .6705 .4106 -.1861 .4210 .1681 .2934 38 LYS 38 -1.0228 1.1488 999.9900 1.3759 -.1497 .5456 .0978 .4853 .3238 .4730 39 THR 39 -.6474 999.9900 .6346 999.9900 .5164 .1679 -1.4915 .5183 -.3191 -.0939 40 LEU 40 -.1625 -1.4036 999.9900 999.9900 -.6084 -.7248 -.2055 .0619 -.0495 -.4636 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .0545 -.2376 -.0784 .5979 .3161 -.0386 42 VAL 42 .3894 999.9900 -.0276 999.9900 -.7002 -.1128 -.1877 .5100 .2193 -.0032 43 VAL 43 .3372 999.9900 .8055 999.9900 .0545 .3991 -.1182 .5838 .2913 .3325 44 ASP 44 -.0277 -1.9171 999.9900 999.9900 -.7687 -.9045 -.4098 .3672 .0435 -.5512 45 PHE 45 -.2560 .8396 999.9900 999.9900 -.5721 .0038 -1.7200 .4953 -.4278 -.2426 46 THR 46 -.5830 999.9900 -.8810 999.9900 .2056 -.4195 -.9073 .5102 -.0805 -.3311 47 ALA 47 -1.0373 999.9900 999.9900 999.9900 -.1879 -.6126 -.4232 .4196 .0684 -.3072 48 SER 48 1.0911 999.9900 -.7153 999.9900 .9098 .4285 .4818 .5800 .5391 .4695 49 TRP 49 -1.3140 -.8273 999.9900 999.9900 -.1614 -.7676 .1093 .6261 .4108 -.3135 50 CYS 50 .0411 -1.0630 999.9900 .2382 .8268 .0108 .6223 .5784 .5967 .2073 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .4883 -.3363 .2410 .0162 .1161 -.1038 52 PRO 52 .6171 999.9900 999.9900 999.9900 .8563 .7367 .4201 .5144 .4751 .6020 53 CYS 53 1.4696 -1.5342 999.9900 .2382 .5249 .1746 .5743 .5784 .5767 .3085 54 ARG 54 1.1353 -1.7413 999.9900 .1593 .6017 .0629 -.0011 -.2066 -.1210 .0152 55 PHE 55 1.1962 .6387 999.9900 999.9900 -1.2178 .2057 .3714 .5175 .4566 .3012 56 ILE 56 -1.4952 -1.0280 999.9900 999.9900 -.4906 -1.0046 .2607 .6074 .4629 -.4291 57 ALA 57 .0860 999.9900 999.9900 999.9900 .6550 .3705 -.7254 -.4442 -.5614 -.1071 58 PRO 58 .6171 999.9900 999.9900 999.9900 .6931 .6551 .6073 .6100 .6089 .6319 59 PHE 59 .6090 .8308 999.9900 999.9900 .0736 .5045 .4314 .6176 .5400 .5125 60 PHE 60 .6090 .4845 999.9900 999.9900 .2172 .4369 .6315 .5740 .5979 .5032 61 ALA 61 .2107 999.9900 999.9900 999.9900 .8152 .5130 .4923 .6307 .5730 .5372 62 ASP 62 .6354 -.4551 999.9900 999.9900 -1.0225 -.2807 .3940 .3022 .3405 -.0292 63 LEU 63 .8786 -1.9410 999.9900 999.9900 .7139 -.1162 .4895 -.5331 -.1070 -.0784 64 ALA 64 .5799 999.9900 999.9900 999.9900 .4419 .5109 .4726 .3739 .4150 .4671 65 LYS 65 .0670 1.1488 999.9900 1.3759 -1.2036 .5528 .4412 .5486 .5039 .5363 66 LYS 66 -.2858 .9683 999.9900 .4778 .3573 .3991 .4295 .3451 .3803 .3957 67 LEU 67 -.7094 -2.3037 999.9900 999.9900 -2.5031 -1.8387 .1897 .1605 .1727 -1.0332 68 PRO 68 -3.6843 999.9900 999.9900 999.9900 -1.6867 -2.6855 .3950 -.0651 .1266 -1.2603 69 ASN 69 -2.5793 -1.0148 999.9900 999.9900 -.5831 -1.3924 .6253 .2966 .4336 -.6511 70 VAL 70 .3116 999.9900 .8662 999.9900 .5521 .5766 .2745 .6631 .5012 .5335 71 LEU 71 -.1775 -1.9410 999.9900 999.9900 .2713 -.6157 .0912 .2661 .1932 -.2980 72 PHE 72 .1161 .1033 999.9900 999.9900 .5495 .2563 .5283 .4289 .4703 .3452 73 LEU 73 -.6392 -1.8410 999.9900 999.9900 -.9806 -1.1536 .6119 .3444 .4559 -.5009 74 LYS 74 -.6050 .1761 999.9900 .4411 .3573 .1622 -.5714 .1973 -.1230 .0624 75 VAL 75 .4077 999.9900 .5873 999.9900 -.5257 .1564 .4382 .6844 .5818 .3184 76 ASP 76 -.1054 -.5059 999.9900 999.9900 -1.3622 -.6578 .2403 .5386 .4143 -.2389 77 THR 77 -.3004 999.9900 .6346 999.9900 .4476 .2606 .1313 .5101 .3523 .2846 78 ASP 78 -.2299 -1.4542 999.9900 999.9900 -.1878 -.6240 .3638 .4897 .4373 -.2037 79 GLU 79 -.2011 .8592 999.9900 -1.0323 1.0761 .1755 .2578 .6556 .4899 .2692 80 LEU 80 -2.4740 -1.8410 999.9900 999.9900 -.8739 -1.7296 -.2842 .3130 .0642 -1.0320 81 LYS 81 1.2214 .5334 999.9900 .9443 -.0430 .7201 .3025 .1120 .1914 .5736 82 SER 82 1.0911 999.9900 -.7153 999.9900 .5215 .2991 .6141 .6668 .6448 .4356 83 VAL 83 .7260 999.9900 .7395 999.9900 .5776 .6810 .6367 .6169 .6251 .6593 84 ALA 84 .8241 999.9900 999.9900 999.9900 .3801 .6021 .4217 .6760 .5700 .5755 85 SER 85 .8651 999.9900 .3727 999.9900 .3749 .5376 .4494 .5966 .5352 .5317 86 ASP 86 .9921 -.2599 999.9900 999.9900 .6026 .4449 .5438 .6602 .6117 .5077 87 TRP 87 -1.1250 .5766 999.9900 999.9900 -.1614 -.2366 .6301 .5414 .5783 .0923 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 .6550 -1.4048 .2960 .1053 .1848 -.6021 89 ILE 89 .0187 .6227 999.9900 999.9900 .5300 .3904 .1539 .5720 .3978 .3795 90 GLN 90 -.9796 -2.6982 999.9900 1.3059 -.1596 -.6329 .2331 .5004 .3890 -.2997 91 ALA 91 -.7791 999.9900 999.9900 999.9900 .0212 -.3789 -.3552 .6825 .2501 -.1076 92 MET 92 -.5881 -2.5481 999.9900 2.6340 -1.9874 -.6224 -.0489 .3053 .1577 -.3722 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.2912 -.6924 -1.0330 .6595 -.0457 -.4396 94 THR 94 .4874 999.9900 1.1473 999.9900 .4826 .7058 -.9628 .5717 -.0677 .3452 95 PHE 95 -.2457 .5589 999.9900 999.9900 .7573 .3569 -3.0808 .2873 -1.1160 -.3446 96 MET 96 -.7108 .0433 999.9900 .9587 -.8385 -.1368 -1.1340 -.4615 -.7417 -.3571 97 PHE 97 -.2457 .1608 999.9900 999.9900 .8956 .2702 -2.2373 .2679 -.7759 -.2317 98 LEU 98 -1.1512 -1.8410 999.9900 999.9900 -.9806 -1.3243 -1.1554 .2205 -.3528 -.9815 99 LYS 99 -.3099 .8340 999.9900 .3240 -.4892 .1366 .3164 .2865 .2990 .1837 100 GLU 100 -1.6894 1.1195 999.9900 .3501 -1.2865 -.3766 .3720 .2398 .2949 -.1491 101 GLY 101 1.0314 999.9900 999.9900 999.9900 .6890 .8602 .5614 .6394 .6047 .7303 102 LYS 102 -.3543 .4914 999.9900 .8261 .0060 .3591 .3008 .3576 .3340 .3505 103 ILE 103 -.8418 .9074 999.9900 999.9900 -.5989 -.1778 .4736 .5563 .5218 .0993 104 LEU 104 -2.8468 .8730 999.9900 999.9900 .9565 -.3391 .1013 .6358 .4131 -.0560 105 ASP 105 -.7005 -2.0928 999.9900 999.9900 .9215 -.6240 .5094 .4328 .4647 -.1859 106 LYS 106 -.2023 .1550 999.9900 .2868 .8457 .2744 .2320 .6640 .4840 .3240 107 VAL 107 .4077 999.9900 .5873 999.9900 .8778 .6243 .2776 .5109 .4137 .5323 108 VAL 108 -.0463 999.9900 -1.0788 999.9900 .2505 -.2915 -.1871 .4525 .1860 -.1218 109 GLY 109 -.9395 999.9900 999.9900 999.9900 .0951 -.4222 .0714 .4631 .2890 -.0775 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -.3587 -.9043 -.3444 .3990 .0893 -.4385 111 LYS 111 -.4529 1.0637 999.9900 1.0822 .6576 .6866 -1.1757 .2516 -.3431 .3584 112 LYS 112 .6751 .8340 999.9900 .6177 -.4892 .4511 .1783 .6214 .4368 .4364 113 ASP 113 .9921 -.5059 999.9900 999.9900 .7866 .4243 .6757 .4947 .5701 .4886 114 GLU 114 .8733 .7809 999.9900 1.7325 -.1867 .8000 .5617 .5815 .5733 .7239 115 LEU 115 .2902 .5315 999.9900 999.9900 .5787 .4668 .3335 .5313 .4489 .4531 116 GLN 116 1.0064 .4956 999.9900 1.3059 .7055 .8784 .6459 .6240 .6331 .7972 117 SER 117 1.1864 999.9900 .3727 999.9900 .5740 .7110 .5409 .6524 .6059 .6653 118 THR 118 .7717 999.9900 1.0667 999.9900 -.3332 .5017 .4439 .5548 .5086 .5008 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .6034 .5308 .5382 .5732 .5586 .5407 120 ALA 120 .8001 999.9900 999.9900 999.9900 .4419 .6210 .6019 .6643 .6383 .6271 121 LYS 121 .9451 .7020 999.9900 .9587 .5850 .8299 .1790 .1565 .1659 .6407 122 HIS 122 .2879 1.1349 999.9900 999.9900 .5967 .6731 .3636 .6070 .5056 .5980 123 LEU 123 -.5868 -2.9612 999.9900 999.9900 .4774 -1.0235 -1.0360 .3214 -.2442 -.7570 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.0496 .2759 .1364 .1131 Means: -.2168 -.2375 .1416 .6214 .1078 .0007 .0245 .4298 .2604 .0886 2.00 refined_8