1 MET 1 999.9900 .5321 999.9900 2.6340 .4206 1.1956 .5447 .6839 .6206 .9631 2 GLY 2 -.6152 999.9900 999.9900 999.9900 .0351 -.2900 -.5424 .6541 .1223 -.1171 3 HIS 3 -.5497 .9506 999.9900 999.9900 .7352 .3787 .0048 .6411 .3760 .3564 4 HIS 4 -.2167 -.4127 999.9900 999.9900 -1.6368 -.7554 .5344 .5408 .5381 -.2382 5 HIS 5 -3.0884 -.7214 999.9900 999.9900 -1.6368 -1.8155 -.1958 -2.4880 -1.5329 -1.6261 6 HIS 6 -1.9498 -2.4183 999.9900 999.9900 .6686 -1.2332 .0405 -.5475 -.3025 -.8413 7 HIS 7 -.1228 .2436 999.9900 999.9900 .5967 .2392 .4492 .3442 .3879 .3022 8 HIS 8 -3.0884 .4861 999.9900 999.9900 -1.0138 -1.2053 .0069 .2736 .1625 -.6671 9 LEU 9 -2.5767 -1.4996 999.9900 999.9900 .6486 -1.1426 -.8127 -.0834 -.3873 -.8647 10 GLU 10 -.6559 .5420 999.9900 .3501 -.4821 -.0615 .0920 .0842 .0874 -.0116 11 MET 11 -2.6662 .8879 999.9900 .9587 -1.9874 -.7018 .3336 .2064 .2594 -.3778 12 ALA 12 -1.4845 999.9900 999.9900 999.9900 -2.1366 -1.8106 .1948 .1056 .1428 -.8302 13 SER 13 -.2251 999.9900 .3727 999.9900 .7781 .3086 .0845 .1848 .1430 .2390 14 GLU 14 -.5648 .7809 999.9900 .3501 1.0761 .4106 -.1147 .6282 .3186 .3593 15 GLU 15 -.4269 -.9977 999.9900 -1.0323 .2865 -.5426 -.2871 .4657 .1520 -.3320 16 GLY 16 .1996 999.9900 999.9900 999.9900 -1.0172 -.4088 .2115 .6185 .4376 .0031 17 GLN 17 -.2478 -.9251 999.9900 1.3059 -.0576 .0188 -3.6805 -.5445 -1.8511 -.6916 18 VAL 18 .5686 999.9900 -1.0788 999.9900 -.4490 -.3197 -1.1474 -.2158 -.6040 -.4645 19 ILE 19 -.0918 -3.0500 999.9900 999.9900 -1.0155 -1.3858 .0358 .0748 .0586 -.8093 20 ALA 20 -1.0292 999.9900 999.9900 999.9900 .4999 -.2646 -.1306 .6965 .3519 .0092 21 CYS 21 -.0010 999.9900 .1296 999.9900 -.3261 -.0658 -1.7482 .5840 -.3878 -.2723 22 HIS 22 -.4447 -1.5062 999.9900 999.9900 -1.6368 -1.1959 .0727 .3928 .2594 -.6245 23 THR 23 .5049 999.9900 .0483 999.9900 -.2561 .0990 .2328 .5126 .3960 .2085 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .1378 -.4067 .1623 .2654 .2224 -.1585 25 GLU 25 .1185 -2.3808 999.9900 -1.0323 .5923 -.6756 .1291 .1375 .1340 -.4060 26 THR 26 .9379 999.9900 -.8810 999.9900 .2504 .1024 .5367 .5779 .5607 .2844 27 TRP 27 .3500 .2071 999.9900 999.9900 -.4740 .0277 .5644 .5159 .5361 .2327 28 ASN 28 1.3908 .2165 999.9900 999.9900 .1585 .5886 .5843 .6442 .6192 .5988 29 GLU 29 .7157 -.4584 999.9900 -1.0323 .0339 -.1853 .6197 .5753 .5938 .0756 30 GLN 30 .9013 .4956 999.9900 1.3059 .3348 .7594 -.6624 .5424 .0404 .4863 31 LEU 31 1.1349 .8847 999.9900 999.9900 -.4635 .5187 -1.4389 .6516 -.2194 .1538 32 GLN 32 .8469 .2203 999.9900 1.3059 .3348 .6770 .6096 .5330 .5649 .6417 33 LYS 33 1.0429 -2.9005 999.9900 1.4207 -.0430 .1882 .0878 -.0106 .0304 .1454 34 ALA 34 -.2135 999.9900 999.9900 999.9900 -.7624 -.4880 .5728 .6929 .6429 .0724 35 ASN 35 .2867 -.3237 999.9900 999.9900 -.4633 -.1668 -.0365 .0282 .0012 -.1017 36 GLU 36 .8733 -.5578 999.9900 -1.0323 .0814 -.1589 .1401 .5117 .3568 .0027 37 SER 37 -.3643 999.9900 -.0289 999.9900 .5740 .0603 -.2038 .5209 .2189 .0996 38 LYS 38 -1.0405 .7020 999.9900 .5368 .2547 .1980 -.5356 .0840 -.1741 .0769 39 THR 39 .2086 999.9900 -.8810 999.9900 .7766 .0347 -2.4800 .2631 -.8799 -.4225 40 LEU 40 -.3112 -3.3760 999.9900 999.9900 -2.5031 -2.0634 -3.9911 -.4518 -1.9265 -2.1266 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .2853 -.2390 .2011 .4815 .3647 -.0069 42 VAL 42 .3894 999.9900 .4980 999.9900 -1.0415 -.0514 -.0770 .5535 .2908 .0645 43 VAL 43 .4158 999.9900 -.0276 999.9900 -.4490 -.0203 .0358 .6611 .4006 .1272 44 ASP 44 -.1930 -.7152 999.9900 999.9900 -.4783 -.4622 -.0192 .6269 .3577 -.1558 45 PHE 45 -.2457 .8396 999.9900 999.9900 -.9498 -.1186 -1.3778 .4662 -.3021 -.2535 46 THR 46 -.5830 999.9900 -.8810 999.9900 .1586 -.4351 -.3296 .5006 .1547 -.2269 47 ALA 47 -1.3571 999.9900 999.9900 999.9900 .2428 -.5572 -.0535 .5514 .2993 -.1541 48 SER 48 .8760 999.9900 .3727 999.9900 .5991 .6159 .4968 .4846 .4897 .5658 49 TRP 49 -.3273 -.7344 999.9900 999.9900 .4467 -.2050 .2041 .4886 .3701 .0155 50 CYS 50 .0411 -1.0630 999.9900 .2382 .4013 -.0956 .6179 .6270 .6232 .1437 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .6270 -1.4297 .3571 .1351 .2338 -.5918 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6931 .6551 .3622 .4235 .3980 .5240 53 CYS 53 1.0621 -2.0054 999.9900 .2382 -.6280 -.3333 .2242 .4742 .3700 -.1058 54 ARG 54 .1485 .7037 999.9900 .5548 .7064 .5336 .6195 .6051 .6111 .5561 55 PHE 55 .0766 -.0015 999.9900 999.9900 -.0075 .0225 .5273 .6054 .5729 .2401 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 -1.0155 -1.1166 .1209 .5878 .3933 -.5282 57 ALA 57 .6648 999.9900 999.9900 999.9900 .6227 .6437 -.2528 -.2107 -.2283 .2060 58 PRO 58 .6171 999.9900 999.9900 999.9900 .4021 .5096 .6366 .4573 .5321 .5283 59 PHE 59 .8041 .5389 999.9900 999.9900 .1482 .4971 .5326 .5827 .5619 .5213 60 PHE 60 .7405 .8308 999.9900 999.9900 .2815 .6176 .6198 .6143 .6166 .6174 61 ALA 61 .5364 999.9900 999.9900 999.9900 .4419 .4892 .6972 .6569 .6737 .5831 62 ASP 62 1.3227 -.4801 999.9900 999.9900 -1.0225 -.0600 .0783 .4586 .3002 .0714 63 LEU 63 .8182 .8847 999.9900 999.9900 .4227 .7086 .3998 .3971 .3982 .5845 64 ALA 64 .5799 999.9900 999.9900 999.9900 .8152 .6976 .5764 .6438 .6157 .6539 65 LYS 65 .0670 -2.9005 999.9900 -.0770 -.4892 -.6953 .0430 .4774 .2964 -.4223 66 LYS 66 .0419 .8596 999.9900 1.0898 .5595 .7281 .5425 .6317 .5946 .6879 67 LEU 67 -1.5047 -1.4996 999.9900 999.9900 -.9806 -1.3283 .3228 .4448 .3940 -.6434 68 PRO 68 -1.2813 999.9900 999.9900 999.9900 .1187 -.5813 .5890 .6084 .6003 .0087 69 ASN 69 .2400 -.3237 999.9900 999.9900 .6605 .1923 .2791 .5087 .4131 .2729 70 VAL 70 .1037 999.9900 .1416 999.9900 .6025 .2826 .1838 .6350 .4470 .3333 71 LEU 71 -.5127 .8730 999.9900 999.9900 .3942 .2515 -.3167 .6040 .2204 .2083 72 PHE 72 .0900 .5589 999.9900 999.9900 .7573 .4687 -1.4601 .5150 -.3080 .0922 73 LEU 73 -.3075 -1.1684 999.9900 999.9900 .4504 -.3418 -.5896 .3902 -.0180 -.2450 74 LYS 74 -.3286 -.1469 999.9900 .3240 .5595 .1464 -1.0421 .4165 -.1912 .0152 75 VAL 75 .3894 999.9900 .8055 999.9900 .2144 .4697 -.6644 .5540 .0463 .2598 76 ASP 76 -.0277 -1.0260 999.9900 999.9900 -1.3622 -.8053 -.2038 .3737 .1330 -.4492 77 THR 77 .1314 999.9900 -.8810 999.9900 .5164 -.0777 .3299 .4954 .4264 .1184 78 ASP 78 .3915 -.5059 999.9900 999.9900 .6310 .1722 -.2682 .2317 .0234 .0960 79 GLU 79 -1.7373 .6687 999.9900 -1.0323 -1.0906 -.7979 .0585 .1794 .1290 -.4923 80 LEU 80 -3.0384 .3099 999.9900 999.9900 -2.5031 -1.7439 -.1256 .0798 -.0058 -1.0555 81 LYS 81 .8536 -2.9005 999.9900 .4405 .0525 -.2227 .1987 .0141 .0910 -.1287 82 SER 82 1.1864 999.9900 -.7153 999.9900 .9098 .4603 .4774 .6202 .5607 .4957 83 VAL 83 .7260 999.9900 1.1129 999.9900 .1768 .6719 .6468 .5818 .6089 .6489 84 ALA 84 .8001 999.9900 999.9900 999.9900 .3801 .5901 .5357 .6780 .6187 .5985 85 SER 85 .8651 999.9900 -.7153 999.9900 -.9994 -.2832 .4270 .6546 .5598 .0464 86 ASP 86 .3915 -.7325 999.9900 999.9900 .6587 .1059 .5390 .6843 .6238 .3082 87 TRP 87 -1.3140 -2.2136 999.9900 999.9900 .9378 -.8633 .5866 .5387 .5587 -.2929 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 -.0434 -1.7540 .2732 .2248 .2450 -.7525 89 ILE 89 -1.7446 .2838 999.9900 999.9900 .5300 -.3103 .0666 .6605 .4131 -.0407 90 GLN 90 -1.4152 .1562 999.9900 1.3059 .6605 .1769 .5460 .6584 .6116 .3186 91 ALA 91 -.9979 999.9900 999.9900 999.9900 -.0105 -.5042 -.5117 .6356 .1575 -.2212 92 MET 92 -.3206 .0266 999.9900 .9587 -1.9874 -.3307 .3225 .2428 .2760 -.1262 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -1.3105 -1.2021 -.1696 .6604 .3146 -.4783 94 THR 94 .4909 999.9900 .8779 999.9900 .6112 .6600 -.0436 .6404 .3554 .5154 95 PHE 95 -.2457 .1357 999.9900 999.9900 .4513 .1138 -1.9823 .5664 -.4955 -.2149 96 MET 96 -.3206 -.1672 999.9900 .9587 .4206 .2229 -1.9636 .6292 -.4511 -.0738 97 PHE 97 -.2255 .5510 999.9900 999.9900 -.3041 .0071 -1.9476 .4406 -.5545 -.2971 98 LEU 98 -1.1512 .5280 999.9900 999.9900 -.7775 -.4669 -.7081 .2406 -.1547 -.3736 99 LYS 99 -.6960 .4083 999.9900 .8634 .8457 .4570 -.2383 .1227 -.0277 .3099 100 GLU 100 -1.6894 .6303 999.9900 1.1588 .0814 .0453 .5671 .4256 .4846 .1956 101 GLY 101 .8709 999.9900 999.9900 999.9900 .3466 .6087 .6121 .6430 .6293 .6182 102 LYS 102 -.3038 .8340 999.9900 -.0770 -.4892 -.0226 .5581 .5910 .5773 .1480 103 ILE 103 -.8951 .6227 999.9900 999.9900 -.7199 -.3308 .3669 .6413 .5270 .0032 104 LEU 104 -2.5767 .8847 999.9900 999.9900 -2.5031 -1.3983 -.5472 .5349 .0840 -.8415 105 ASP 105 -.6293 -1.1646 999.9900 999.9900 -.3226 -.7055 -.2399 .4715 .1751 -.3770 106 LYS 106 -.3223 .1550 999.9900 .5368 -.2082 .1396 .3150 .6308 .4992 .2348 107 VAL 107 .3894 999.9900 .7395 999.9900 .5258 .5516 -.0330 .5475 .3057 .4339 108 VAL 108 .2313 999.9900 -1.0788 999.9900 .6734 -.0580 -.0210 .4875 .2756 .0585 109 GLY 109 -.2842 999.9900 999.9900 999.9900 .6890 .2024 .2594 .5951 .4459 .3148 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 .2908 -.6153 -.3713 .4984 .1360 -.2759 111 LYS 111 -.9887 .2033 999.9900 .3240 .2547 .0235 -.5003 .1616 -.1142 -.0316 112 LYS 112 .6751 .8596 999.9900 .8634 -1.0384 .4446 .3437 .5674 .4742 .4477 113 ASP 113 .6354 -.2599 999.9900 999.9900 .5733 .3163 .6824 .5666 .6148 .4395 114 GLU 114 .8733 .8332 999.9900 -1.0323 .2101 .2211 .5639 .6289 .6018 .3462 115 LEU 115 .9913 .3099 999.9900 999.9900 .6926 .6646 .2156 .5266 .3970 .5472 116 GLN 116 1.0064 .2375 999.9900 1.3059 .5636 .7784 .4328 .5467 .4992 .6822 117 SER 117 .8651 999.9900 .6576 999.9900 -.0193 .5012 .2944 .5112 .4209 .4618 118 THR 118 .7717 999.9900 .8779 999.9900 -.1184 .5104 .3883 .4605 .4304 .4760 119 ILE 119 1.0115 .6227 999.9900 999.9900 .6382 .7575 .6544 .6065 .6265 .7067 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.2278 .2862 .6709 .6693 .6700 .4781 121 LYS 121 1.0429 .8340 999.9900 -.4035 .6340 .3408 .1662 .4993 .3605 .3385 122 HIS 122 .2743 .8055 999.9900 999.9900 .2322 .4373 .5217 .5144 .5174 .4696 123 LEU 123 -1.4617 -1.4996 999.9900 999.9900 .7348 -.7422 -.4312 .5234 .1256 -.4269 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .0992 .3808 .2601 .2400 Means: -.2056 -.2555 -.1122 .4560 -.0459 -.0824 -.0480 .4149 .2215 .0212 2.00 refined_12