1 MET 1 999.9900 -2.5481 999.9900 .9587 -.3043 -.6312 .4582 .5308 .4978 -.1810 2 GLY 2 -3.4864 999.9900 999.9900 999.9900 .0656 -1.7104 .5488 .6248 .5910 -.5618 3 HIS 3 -1.9498 .6586 999.9900 999.9900 .5185 -.2576 .0107 .4943 .2928 -.0536 4 HIS 4 -.7145 -.2881 999.9900 999.9900 -.3908 -.4645 -.8895 .2019 -.2529 -.4162 5 HIS 5 -.7615 -1.0384 999.9900 999.9900 -.1902 -.6634 -.4650 .5979 .1550 -.3714 6 HIS 6 -.8643 .3416 999.9900 999.9900 .2322 -.0968 -.9113 .5016 -.0871 -.1400 7 HIS 7 -.2681 -1.0384 999.9900 999.9900 .5967 -.2366 .2866 .1823 .2258 -.0482 8 HIS 8 -.2950 -.8163 999.9900 999.9900 .5185 -.1976 -.4062 -.0148 -.1779 -.2028 9 LEU 9 -1.5748 .9108 999.9900 999.9900 -.1723 -.2788 -.7252 .6365 .0691 -.1850 10 GLU 10 -2.2616 -1.0866 999.9900 -1.0323 .5390 -.9604 -.0457 .1792 .0855 -.6180 11 MET 11 -1.1165 .5321 999.9900 .9587 -.3043 .0175 .2438 .5817 .4409 .1492 12 ALA 12 -1.7252 999.9900 999.9900 999.9900 -1.3426 -1.5339 -.8267 .5761 -.0084 -.8296 13 SER 13 -3.2405 999.9900 .3727 999.9900 -.0193 -.9624 .2931 .2577 .2725 -.4673 14 GLU 14 -3.2255 -.3559 999.9900 -1.0323 .6899 -.9810 .2495 .5597 .4305 -.5191 15 GLU 15 -3.2255 -.2011 999.9900 -1.0323 -.1867 -1.1614 .0048 -.1477 -.0842 -.7981 16 GLY 16 1.0529 999.9900 999.9900 999.9900 -.0631 .4949 -.0307 .6327 .3379 .3980 17 GLN 17 -.2568 -.4838 999.9900 1.3059 -.5521 .0033 -2.7773 -.7358 -1.5864 -.5833 18 VAL 18 .3894 999.9900 .8055 999.9900 .6959 .6303 -.5305 .1529 -.1318 .3026 19 ILE 19 -.4647 -.0177 999.9900 999.9900 .3195 -.0543 .2709 .4940 .4011 .1204 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .2428 -.6036 -.2381 .6615 .2866 -.1959 21 CYS 21 .2570 999.9900 .1296 999.9900 -.6280 -.0805 -.9531 .6131 -.0395 -.1163 22 HIS 22 -.6280 .8055 999.9900 999.9900 .5967 .2581 .4289 .5002 .4705 .3407 23 THR 23 .1631 999.9900 -.8810 999.9900 .4826 -.0784 .0724 .4914 .3168 .0657 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .7810 -.1923 .3130 .5695 .4626 .0611 25 GLU 25 .8733 .6046 999.9900 -1.0323 .6424 .2720 .6326 .5329 .5745 .3756 26 THR 26 1.2375 999.9900 .7650 999.9900 .1092 .7039 .5222 .4776 .4962 .6223 27 TRP 27 .3015 .3450 999.9900 999.9900 .4467 .3644 .2541 .2480 .2506 .3190 28 ASN 28 1.1272 -.3237 999.9900 999.9900 -.0996 .2347 .6031 .4120 .4916 .3438 29 GLU 29 .7157 .4305 999.9900 -1.0323 1.0761 .2975 .0655 .4792 .3068 .2891 30 GLN 30 .7370 -2.2325 999.9900 1.3059 .6605 .1177 -.2095 .2922 .0832 .0923 31 LEU 31 1.1349 .8847 999.9900 999.9900 .5787 .8661 -1.1401 .5927 -.1293 .4102 32 GLN 32 .8469 .8911 999.9900 1.3059 .1963 .8101 .5293 .4873 .5048 .7095 33 LYS 33 1.0838 -2.9005 999.9900 .8416 -.1497 -.0567 .2600 .5529 .4309 .0757 34 ALA 34 .8001 999.9900 999.9900 999.9900 -.0775 .3613 .6103 .6755 .6483 .5021 35 ASN 35 -.1896 -1.7113 999.9900 999.9900 .5222 -.4596 .2265 .5725 .4283 -.1159 36 GLU 36 1.0761 -.8169 999.9900 -1.0323 .7566 -.0041 .5984 .1555 .3400 .1229 37 SER 37 .4533 999.9900 .6576 999.9900 .2374 .4494 .0445 .6188 .3795 .4023 38 LYS 38 -1.0228 1.2989 999.9900 .5131 .6805 .3966 -.2527 .4854 .1779 .3165 39 THR 39 -.3748 999.9900 -.8810 999.9900 .6695 -.1954 -1.2430 .5510 -.1965 -.2557 40 LEU 40 -.1836 -1.7966 999.9900 999.9900 -.8739 -.9514 -1.1457 .0375 -.4555 -.7925 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .2853 -.2390 -.0065 .4246 .2450 -.0598 42 VAL 42 .3758 999.9900 .3968 999.9900 -.3121 .1535 .3492 .5425 .4620 .2705 43 VAL 43 .3758 999.9900 -.0276 999.9900 -.8010 -.1509 .3178 .6419 .5069 .1014 44 ASP 44 -.0565 -1.7105 999.9900 999.9900 -.7687 -.8452 .4009 .5406 .4824 -.3188 45 PHE 45 -.5261 .1608 999.9900 999.9900 -.9498 -.4384 -.7717 .3340 -.1267 -.3505 46 THR 46 -1.8890 999.9900 -.2947 999.9900 -.3332 -.8390 -.3713 .3421 .0448 -.5092 47 ALA 47 -.7739 999.9900 999.9900 999.9900 -.1129 -.4434 .2160 .5116 .3884 -.0398 48 SER 48 .5661 999.9900 -.7153 999.9900 .9098 .2535 .4696 .4039 .4313 .3268 49 TRP 49 -1.5670 -.8273 999.9900 999.9900 .9378 -.4855 .2323 .4489 .3587 -.1551 50 CYS 50 -.0684 -1.0630 999.9900 .2382 .8268 -.0166 .6706 .6635 .6665 .2113 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .8277 -.1666 .0946 .0555 .0729 -.0458 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6931 .6551 -.0123 .4736 .2711 .4429 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .7355 .0076 .1849 .4221 .3233 .1062 54 ARG 54 .6655 .8024 999.9900 1.2696 -.0022 .8010 .5114 .5529 .5356 .7242 55 PHE 55 .8041 .7639 999.9900 999.9900 .4513 .6731 .5089 .6350 .5825 .6327 56 ILE 56 -1.4952 -1.1818 999.9900 999.9900 .3195 -.7858 .0516 .6058 .3749 -.3400 57 ALA 57 .0860 999.9900 999.9900 999.9900 .8416 .4638 -.4497 -.3333 -.3818 .0362 58 PRO 58 .4216 999.9900 999.9900 999.9900 .2426 .3321 .6554 .5889 .6166 .4771 59 PHE 59 .6090 .4845 999.9900 999.9900 .2815 .4583 .5672 .5105 .5341 .4905 60 PHE 60 1.1962 .7639 999.9900 999.9900 .5495 .8365 .6003 .5950 .5972 .7410 61 ALA 61 .5364 999.9900 999.9900 999.9900 .4999 .5182 .6328 .6840 .6626 .5883 62 ASP 62 .9921 -.4551 999.9900 999.9900 -.1266 .1368 -.0878 .4323 .2156 .1510 63 LEU 63 .8786 .3419 999.9900 999.9900 .1315 .4507 -.2319 -.2577 -.2470 .1725 64 ALA 64 .5799 999.9900 999.9900 999.9900 .5367 .5583 .6627 .6386 .6486 .6045 65 LYS 65 .0670 .8340 999.9900 -.4035 .7460 .1680 .5717 .6375 .6101 .2928 66 LYS 66 .0670 .8340 999.9900 -.0397 .2547 .2153 .6049 .6118 .6089 .3276 67 LEU 67 -1.4828 -1.4996 999.9900 999.9900 -.2242 -1.0689 .4400 .5244 .4892 -.4484 68 PRO 68 -.4052 999.9900 999.9900 999.9900 -1.3105 -.8579 .2934 .4092 .3610 -.2533 69 ASN 69 .3369 -1.0148 999.9900 999.9900 .7224 .0148 .3525 .5235 .4523 .1841 70 VAL 70 .5332 999.9900 1.1129 999.9900 -.0367 .5364 -.1100 .5429 .2709 .4084 71 LEU 71 -.1775 -1.9410 999.9900 999.9900 .3648 -.5846 -.0628 .2922 .1443 -.3048 72 PHE 72 .0966 .0765 999.9900 999.9900 -.0075 .0552 -.8966 .6302 -.0059 -.0201 73 LEU 73 -.7230 -1.4996 999.9900 999.9900 .4774 -.5817 -1.5054 .1593 -.5343 -.6182 74 LYS 74 -.3099 -2.9005 999.9900 -.4035 .2547 -.7526 -1.5387 .3552 -.4339 -.7066 75 VAL 75 .4077 999.9900 .6672 999.9900 .5776 .5508 -.7608 .6033 .0349 .2990 76 ASP 76 -.0991 -1.1348 999.9900 999.9900 -.7687 -.6676 -.3730 .4635 .1150 -.3824 77 THR 77 .1314 999.9900 .4804 999.9900 .4826 .3648 .5669 .4953 .5251 .4313 78 ASP 78 .3915 -.7325 999.9900 999.9900 -1.0225 -.4545 -.0136 .2983 .1683 -.2158 79 GLU 79 -1.4314 .6687 999.9900 -1.0323 .2101 -.3962 -.2659 .3516 .0943 -.2499 80 LEU 80 -2.4740 -1.4996 999.9900 999.9900 .5787 -1.1316 -.3007 .6313 .2430 -.6128 81 LYS 81 .8536 1.1488 999.9900 1.5344 .5850 1.1313 .6483 .6493 .6489 .9934 82 SER 82 .8760 999.9900 .3727 999.9900 .1597 .4695 .5543 .6485 .6092 .5222 83 VAL 83 1.0462 999.9900 .7395 999.9900 .5521 .7792 .6283 .5835 .6022 .7099 84 ALA 84 .6648 999.9900 999.9900 999.9900 .4617 .5632 .6785 .6892 .6848 .6236 85 SER 85 .8651 999.9900 -.7153 999.9900 .5215 .2238 .4670 .6565 .5776 .3590 86 ASP 86 .9921 -1.1062 999.9900 999.9900 .6856 .1905 .4642 .6626 .5799 .3397 87 TRP 87 -1.3140 .9281 999.9900 999.9900 -.9146 -.4335 .3174 .5965 .4802 -.0773 88 ALA 88 -1.7531 999.9900 999.9900 999.9900 .5367 -.6082 .4390 .4394 .4392 -.0845 89 ILE 89 -2.0147 -.0414 999.9900 999.9900 .6034 -.4842 .0869 .5816 .3755 -.1568 90 GLN 90 -1.3658 .6816 999.9900 1.3059 .1188 .1851 .2589 .6722 .5000 .2786 91 ALA 91 -.7342 999.9900 999.9900 999.9900 .4617 -.1362 -.4299 .6733 .2136 -.0073 92 MET 92 -.3206 .0266 999.9900 .9587 -1.9874 -.3307 .0175 .1684 .1055 -.1895 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 -.8366 -1.7681 -.4021 .6438 .2080 -.8236 94 THR 94 .4874 999.9900 1.1473 999.9900 .5490 .7279 -.2568 .5623 .2210 .4978 95 PHE 95 -.0803 .1033 999.9900 999.9900 .7573 .2601 -1.9785 .4701 -.5502 -.1456 96 MET 96 -.3206 .5321 999.9900 .9587 .9122 .5206 -1.6743 .5298 -.3885 .1563 97 PHE 97 -.2255 .5510 999.9900 999.9900 .2172 .1809 -2.2568 .4801 -.6603 -.2468 98 LEU 98 -.9033 -3.3760 999.9900 999.9900 -.8739 -1.7177 -1.4340 .2926 -.4268 -1.2589 99 LYS 99 -.6960 .8340 999.9900 .1140 .7669 .2266 .0540 .4735 .2987 .2372 100 GLU 100 -1.6894 1.0525 999.9900 -1.0323 -1.0906 -.6900 .5383 .4557 .4901 -.2943 101 GLY 101 .8709 999.9900 999.9900 999.9900 .0036 .4373 .4783 .6325 .5640 .4963 102 LYS 102 -.3161 1.0637 999.9900 .5131 -1.2036 .1141 .1053 .6196 .4053 .1850 103 ILE 103 -.7728 .8778 999.9900 999.9900 -1.0155 -.3035 .5766 .5252 .5466 .0383 104 LEU 104 -3.3085 .8847 999.9900 999.9900 -.8739 -1.0992 .2748 .5323 .4250 -.4981 105 ASP 105 -.6293 -2.4630 999.9900 999.9900 .5121 -.8601 .4378 .3956 .4132 -.3494 106 LYS 106 -.2345 .3679 999.9900 -.0770 -2.6618 -.5365 .1621 .0321 .0862 -.3555 107 VAL 107 .3894 999.9900 -.2457 999.9900 .5258 .2232 -.2936 .2435 .0197 .1239 108 VAL 108 .4077 999.9900 -1.0788 999.9900 -.0367 -.2359 .0065 .4416 .2603 -.0519 109 GLY 109 -1.0150 999.9900 999.9900 999.9900 -.0631 -.5390 -.0600 .4969 .2494 -.1603 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 -2.1366 -2.0467 -.4623 .4410 .0646 -1.0287 111 LYS 111 -.9887 1.2989 999.9900 .4411 .5595 .3504 -1.5524 .0794 -.6005 .0399 112 LYS 112 1.2214 .8596 999.9900 1.0544 .7460 .9872 .1869 .5076 .3739 .8043 113 ASP 113 1.3227 -1.2961 999.9900 999.9900 .1786 .0684 .3362 .5817 .4794 .2246 114 GLU 114 .6833 -.6255 999.9900 -1.0323 .3899 -.1462 .3721 .5713 .4883 .0598 115 LEU 115 .9913 .3099 999.9900 999.9900 .7753 .6921 .1396 .5519 .3801 .5536 116 GLN 116 1.2265 -.1114 999.9900 1.3059 .9038 .8312 .3256 .2787 .2982 .6548 117 SER 117 .8760 999.9900 -.7153 999.9900 -.0193 .0471 .3496 .5914 .4906 .2165 118 THR 118 1.2375 999.9900 .7650 999.9900 .1092 .7039 .4359 .5231 .4868 .6141 119 ILE 119 1.0067 .8778 999.9900 999.9900 .4912 .7919 .6153 .5980 .6052 .7178 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.4068 .1966 .6381 .6765 .6605 .4270 121 LYS 121 1.2214 .8596 999.9900 -.0397 -.0430 .3917 .2616 .3476 .3118 .3668 122 HIS 122 .8571 .5385 999.9900 999.9900 .5967 .6641 .3331 .5892 .4825 .5829 123 LEU 123 -1.7747 .8847 999.9900 999.9900 .7139 -.0587 -1.6188 .5547 -.3509 -.2481 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .2673 .3389 .3082 .3031 Means: -.2155 -.2311 .0292 .2649 .1195 -.0426 -.0354 .4546 .2498 .0556 2.00 refined_18