1 MET 1 999.9900 .0095 999.9900 .9587 .6113 .5265 .5805 .5753 .5777 .5471 2 GLY 2 -2.6716 999.9900 999.9900 999.9900 .7883 -.9416 .2931 .6617 .4979 -.2321 3 HIS 3 -.5497 -1.0384 999.9900 999.9900 -1.0138 -.8673 -.3401 .5374 .1718 -.4809 4 HIS 4 -2.5191 -1.1713 999.9900 999.9900 -1.0138 -1.5681 -.0371 .3476 .1873 -.8787 5 HIS 5 -.5497 -.9211 999.9900 999.9900 .5967 -.2914 .1087 .5702 .3779 -.0391 6 HIS 6 -1.1973 .6809 999.9900 999.9900 -1.6368 -.7177 .2197 .4507 .3544 -.2965 7 HIS 7 -.8113 .3722 999.9900 999.9900 -1.6368 -.6919 -.2532 .3766 .1142 -.3905 8 HIS 8 -.2950 -.9211 999.9900 999.9900 -.0263 -.4142 .5346 .0192 .2339 -.1377 9 LEU 9 -1.4617 -1.9980 999.9900 999.9900 .0933 -1.1221 .0515 .3575 .2300 -.5915 10 GLU 10 -1.2298 1.2631 999.9900 -1.0323 .6424 -.0892 -.0688 .4843 .2538 .0098 11 MET 11 -1.3694 -2.5481 999.9900 .9587 -.5376 -.8741 -.1481 .0627 -.0251 -.5970 12 ALA 12 -1.6032 999.9900 999.9900 999.9900 -.0105 -.8069 .1713 .3711 .2879 -.2678 13 SER 13 -1.2908 999.9900 -.7153 999.9900 .3425 -.5546 .0188 .5847 .3489 -.2120 14 GLU 14 .1025 .7809 999.9900 -1.0323 .1264 -.0056 .4960 .5366 .5197 .1683 15 GLU 15 -2.8104 .4305 999.9900 -1.0323 -.4821 -.9736 .3113 .1839 .2370 -.5665 16 GLY 16 .8709 999.9900 999.9900 999.9900 .4303 .6506 .3269 .6436 .5028 .5679 17 GLN 17 -.2658 -2.6982 999.9900 1.3059 .3348 -.3308 -.6605 -.2815 -.4395 -.3776 18 VAL 18 .5686 999.9900 .4980 999.9900 .7810 .6159 .4111 .2644 .3255 .5046 19 ILE 19 -.4647 .6227 999.9900 999.9900 .4912 .2164 -.0478 .1218 .0511 .1446 20 ALA 20 -1.0292 999.9900 999.9900 999.9900 .7881 -.1206 -.5490 .6742 .1645 -.0290 21 CYS 21 .0411 999.9900 .1296 999.9900 .2612 .1440 -1.3045 .5213 -.2395 -.0703 22 HIS 22 -.4783 .8055 999.9900 999.9900 .2322 .1865 .4266 .4595 .4458 .2891 23 THR 23 .0643 999.9900 .6346 999.9900 .7766 .4918 .0862 .4773 .3144 .4078 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 -.3121 -.5567 .4001 .4021 .4013 -.1736 25 GLU 25 .1185 .6046 999.9900 -1.0323 1.0761 .1917 .6270 .2323 .3967 .2710 26 THR 26 1.1372 999.9900 .2916 999.9900 .8957 .7748 .5698 .5109 .5355 .6810 27 TRP 27 .3500 .3450 999.9900 999.9900 .2792 .3247 .5581 .3591 .4420 .3783 28 ASN 28 1.1272 .3778 999.9900 999.9900 -.0996 .4685 .6470 .6802 .6664 .5465 29 GLU 29 .8604 .7809 999.9900 -1.0323 -.1261 .1207 .3615 .6130 .5082 .2429 30 GLN 30 .7370 .4956 999.9900 1.3059 .6605 .7998 -1.1625 .5557 -.1602 .4320 31 LEU 31 .9913 .8847 999.9900 999.9900 -.0758 .6001 -.8047 .5226 -.0304 .3036 32 GLN 32 .9732 -.9251 999.9900 1.3059 .1188 .3682 .4182 -.0939 .1195 .2995 33 LYS 33 1.0838 .8340 999.9900 .2868 .7460 .6475 .6450 .6147 .6273 .6425 34 ALA 34 .8001 999.9900 999.9900 999.9900 .4999 .6500 .5416 .6735 .6186 .6288 35 ASN 35 -.1896 -.4258 999.9900 999.9900 .1006 -.1716 .4008 .3264 .3574 .0425 36 GLU 36 .8733 -2.3808 999.9900 -1.0323 -1.0906 -.9076 -.0375 .4627 .2543 -.5342 37 SER 37 .4533 999.9900 -.7153 999.9900 .3749 .0376 .1502 .5708 .3956 .1668 38 LYS 38 -1.2734 .0713 999.9900 .3240 -1.4057 -.3920 -.4817 .2394 -.0610 -.3146 39 THR 39 -.3748 999.9900 -.2947 999.9900 .6112 -.0195 -3.1524 .3909 -1.0855 -.5640 40 LEU 40 -.1479 -1.7966 999.9900 999.9900 -2.5031 -1.4825 -.6911 -.1256 -.3612 -1.0529 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .4426 -.1866 -.4033 .5696 .1642 -.0787 42 VAL 42 .3116 999.9900 -1.0788 999.9900 -.0367 -.2680 -.7173 .5845 .0421 -.1873 43 VAL 43 .3894 999.9900 .4980 999.9900 .2853 .3909 -.4818 .6617 .1852 .2705 44 ASP 44 -.1312 -1.7105 999.9900 999.9900 -.4783 -.7733 .5297 .4957 .5099 -.2589 45 PHE 45 -.3673 .8396 999.9900 999.9900 -1.2178 -.2485 -.1196 .4723 .2256 -.0786 46 THR 46 -1.6428 999.9900 -.8810 999.9900 .1092 -.8049 -.2573 .2357 .0303 -.4872 47 ALA 47 -.6925 999.9900 999.9900 999.9900 -.3130 -.5028 -.1835 .5462 .2422 -.1607 48 SER 48 .7489 999.9900 -.7153 999.9900 .3749 .1361 .5046 .6027 .5618 .3031 49 TRP 49 -.6038 -1.6686 999.9900 999.9900 .9378 -.4449 .4539 .0248 .2036 -.1712 50 CYS 50 -.0684 -2.0054 999.9900 .2382 -1.7809 -.9041 .5202 -.2301 .0825 -.5544 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .3016 -1.5924 .3731 -.2841 .0080 -.7739 52 PRO 52 .6171 999.9900 999.9900 999.9900 .7281 .6726 .3140 .5199 .4341 .5448 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .4013 -.0759 .1445 .5316 .3703 .0620 54 ARG 54 .6655 -2.8571 999.9900 .1593 .4837 -.2779 .1769 .2942 .2454 -.1312 55 PHE 55 .7405 .7639 999.9900 999.9900 -.0962 .4694 .4659 .5894 .5379 .4927 56 ILE 56 -1.3445 -1.0280 999.9900 999.9900 .3195 -.6843 .2110 .5829 .4279 -.2518 57 ALA 57 .7636 999.9900 999.9900 999.9900 .6390 .7013 -.4628 -.3166 -.3775 .1558 58 PRO 58 .4698 999.9900 999.9900 999.9900 .6188 .5443 .6565 .4127 .5143 .5395 59 PHE 59 1.2230 .4845 999.9900 999.9900 .5949 .7675 .4685 .4901 .4811 .6522 60 PHE 60 1.1962 .8308 999.9900 999.9900 .6382 .8884 .5716 .5710 .5713 .7616 61 ALA 61 .5364 999.9900 999.9900 999.9900 .4999 .5182 .5693 .6821 .6351 .5720 62 ASP 62 .6354 -.4551 999.9900 999.9900 -2.2874 -.7024 -.0206 .5922 .3369 -.3071 63 LEU 63 .4996 -1.5262 999.9900 999.9900 .1315 -.2984 .0660 .5659 .3576 -.0526 64 ALA 64 .5799 999.9900 999.9900 999.9900 .7881 .6840 .6291 .6109 .6185 .6520 65 LYS 65 -.0957 .8340 999.9900 .6506 -1.2036 .1672 .4856 .6425 .5771 .2806 66 LYS 66 .0419 -2.9005 999.9900 .5131 -.5755 -.4816 -.0007 .4448 .2592 -.2805 67 LEU 67 -.1991 -1.6462 999.9900 999.9900 .3346 -.5036 .0131 .5289 .3140 -.1938 68 PRO 68 -2.3165 999.9900 999.9900 999.9900 .2989 -1.0088 .4721 .5079 .4930 -.2594 69 ASN 69 -2.1824 -.4258 999.9900 999.9900 .1585 -.8166 -.6877 .3562 -.0788 -.5563 70 VAL 70 .3116 999.9900 .5873 999.9900 .7810 .5600 -.4472 .3058 -.0079 .3077 71 LEU 71 -.5127 .5315 999.9900 999.9900 .9730 .3306 .0725 .4481 .2916 .3025 72 PHE 72 .0900 .0765 999.9900 999.9900 .1482 .1049 -1.4650 .4675 -.3377 -.1366 73 LEU 73 -.5178 .6031 999.9900 999.9900 .3346 .1400 -.2100 .5559 .2367 .1531 74 LYS 74 -.7885 .4277 999.9900 .4778 -.5755 .0038 -.9848 .5013 -.1179 -.0663 75 VAL 75 .4077 999.9900 .8055 999.9900 .8960 .7031 .2780 .6551 .4980 .6084 76 ASP 76 -.1054 -1.1646 999.9900 999.9900 -.4783 -.5827 -.1716 .6366 .2999 -.2566 77 THR 77 -.3004 999.9900 -.2947 999.9900 .4826 -.0375 .0983 .2876 .2087 .0547 78 ASP 78 .2706 -.5059 999.9900 999.9900 .0375 -.0659 .0697 .4302 .2800 .0604 79 GLU 79 -.2326 1.0486 999.9900 -1.0323 .2865 .0175 -.4322 .4287 .0700 .0111 80 LEU 80 -2.5767 -1.5832 999.9900 999.9900 -1.0998 -1.7532 .1002 .1784 .1458 -.9962 81 LYS 81 1.0429 .8596 999.9900 1.0171 .8457 .9565 .5033 -.2842 .0440 .7145 82 SER 82 1.1864 999.9900 -.0289 999.9900 .7982 .6519 .6231 .6055 .6128 .6369 83 VAL 83 1.0462 999.9900 .4980 999.9900 .6959 .7467 .6081 .5997 .6032 .6896 84 ALA 84 .8241 999.9900 999.9900 999.9900 .3801 .6021 .6055 .6685 .6422 .6195 85 SER 85 1.1864 999.9900 -.0289 999.9900 .3749 .5108 .5670 .5497 .5569 .5298 86 ASP 86 .9343 -.2599 999.9900 999.9900 -.1266 .1826 .5909 .6748 .6398 .3627 87 TRP 87 -1.3140 .5766 999.9900 999.9900 -.9146 -.5507 .3819 .5992 .5087 -.1342 88 ALA 88 -1.7531 999.9900 999.9900 999.9900 .8416 -.4557 .1044 .5151 .3440 -.0730 89 ILE 89 -2.0147 -.0177 999.9900 999.9900 .7362 -.4321 .2957 .6533 .5043 -.0694 90 GLN 90 -1.3658 .1562 999.9900 1.3059 .5113 .1519 .3944 .6454 .5408 .2746 91 ALA 91 -.7587 999.9900 999.9900 999.9900 -.0775 -.4181 .3045 .6709 .5182 .0348 92 MET 92 -.2142 .8879 999.9900 .9587 -1.9874 -.0888 .6091 .2791 .4166 .0889 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .2989 -.3974 -.6414 .6408 .1066 -.1988 94 THR 94 .4874 999.9900 1.0667 999.9900 .4826 .6789 .0307 .5944 .3595 .5323 95 PHE 95 -.2457 .1033 999.9900 999.9900 .5949 .1508 -2.3061 .3289 -.7691 -.3049 96 MET 96 -.3206 .2906 999.9900 .9587 .0476 .2441 -1.5254 .4966 -.3459 -.0088 97 PHE 97 -.2457 .1608 999.9900 999.9900 1.0159 .3104 -2.4987 .3139 -.8580 -.2507 98 LEU 98 -.8032 -2.5464 999.9900 999.9900 -.0758 -1.1418 -2.2836 .0005 -.9512 -1.1417 99 LYS 99 -.6960 .5085 999.9900 .1140 .8457 .1773 -.9729 .0825 -.3573 -.0006 100 GLU 100 -1.4945 .6303 999.9900 -1.0323 .7127 -.2959 .4493 .4698 .4613 -.0441 101 GLY 101 .9055 999.9900 999.9900 999.9900 .0036 .4546 .6302 .5708 .5972 .5275 102 LYS 102 -.3543 .7020 999.9900 .2495 .8827 .3459 .6737 .4551 .5462 .4083 103 ILE 103 -.8418 .6227 999.9900 999.9900 .4912 .0907 .5158 .6881 .6163 .2952 104 LEU 104 -3.3085 .5236 999.9900 999.9900 -.9806 -1.2551 -.0941 .6756 .3549 -.6368 105 ASP 105 -.6293 -2.6388 999.9900 999.9900 .5121 -.9187 -.2496 .5975 .2445 -.4816 106 LYS 106 -.2978 -.0529 999.9900 -.0770 .6576 .0306 .0501 .5996 .3706 .1147 107 VAL 107 .4077 999.9900 -.2457 999.9900 .8960 .3527 .1941 .4629 .3509 .3430 108 VAL 108 -.1306 999.9900 -1.0788 999.9900 .3189 -.2968 -.2593 .4603 .1605 -.1379 109 GLY 109 -.6797 999.9900 999.9900 999.9900 .7185 .0194 .0816 .5366 .3344 .1642 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 .3365 -.5567 -.2982 .4928 .1632 -.2297 111 LYS 111 -.9887 -.2831 999.9900 .3240 -.4892 -.2226 -.2065 .4347 .1675 -.1264 112 LYS 112 1.0838 .8340 999.9900 .5131 .4783 .6845 .4821 .6330 .5701 .6482 113 ASP 113 .9343 -2.0928 999.9900 999.9900 .6310 -.1759 .6268 .4682 .5343 .1135 114 GLU 114 .6833 -.3719 999.9900 -1.0323 .3899 -.0828 .6810 .6276 .6499 .1629 115 LEU 115 .9913 .3099 999.9900 999.9900 -.0758 .4085 .0508 .4150 .2633 .3382 116 GLN 116 1.0064 .0182 999.9900 1.3059 .3348 .6663 .3898 .5563 .4869 .6019 117 SER 117 .9076 999.9900 -.7153 999.9900 .7151 .3025 .3367 .6754 .5343 .3839 118 THR 118 .7717 999.9900 .2916 999.9900 -1.0006 .0209 .2438 .3910 .3297 .1395 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .4089 .4660 .4905 .6036 .5565 .4984 120 ALA 120 .8001 999.9900 999.9900 999.9900 .0212 .4107 .4120 .5501 .4926 .4459 121 LYS 121 1.0429 .8596 999.9900 1.1899 .7872 1.0139 -.1839 -.0907 -.1295 .6850 122 HIS 122 -.5879 1.2903 999.9900 999.9900 -.6493 .0177 .4288 .6150 .5374 .2194 123 LEU 123 -1.4828 -2.7185 999.9900 999.9900 .7348 -1.1555 -.8025 .2466 -.1905 -.8045 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.1928 .3659 .1265 .0866 Means: -.1972 -.3099 -.1521 .2834 .1276 -.0589 .0032 .4377 .2562 .0495 2.00 refined_7