1 MET 1 999.9900 -1.7864 999.9900 .9587 .6113 -.0722 .0374 .6059 .3475 .0854 2 GLY 2 -3.4864 999.9900 999.9900 999.9900 .4101 -1.5381 -.2794 .6293 .2254 -.6816 3 HIS 3 -.8643 -.0777 999.9900 999.9900 .5185 -.1412 -.0414 .6639 .3700 .0398 4 HIS 4 825.6309 .4588 999.9900 999.9900 -1.0138 275.0253 .3127 .5455 .4485 165.1868 5 HIS 5 -1.3805 .6809 999.9900 999.9900 .6686 -.0103 -.1056 -.0005 -.0443 -.0274 6 HIS 6 -.8643 -.4813 999.9900 999.9900 .5185 -.2757 -.3610 .5472 .1688 -.1282 7 HIS 7 -2.1861 .4588 999.9900 999.9900 -1.0138 -.9137 -.0791 .4782 .2460 -.4684 8 HIS 8 -.7145 .2436 999.9900 999.9900 -.6493 -.3734 .0431 .1875 .1273 -.1779 9 LEU 9 -1.4617 .8730 999.9900 999.9900 .4227 -.0553 .5694 .3851 .4619 .1577 10 GLU 10 -3.2255 .8793 999.9900 -1.0323 .7566 -.6555 .1666 .0395 .0925 -.4026 11 MET 11 -.5049 -.2135 999.9900 1.7963 .6113 .4223 -.5199 .5545 .1068 .2873 12 ALA 12 -1.9174 999.9900 999.9900 999.9900 .7881 -.5647 -.7988 .6289 .0340 -.3248 13 SER 13 -1.9635 999.9900 -.7153 999.9900 -1.1621 -1.2803 -.8783 .0447 -.3399 -.9349 14 GLU 14 -2.1524 -.2670 999.9900 -1.0323 -.1867 -.9096 -.5781 .6675 .1485 -.5915 15 GLU 15 -1.6894 -.2011 999.9900 .3501 -.1867 -.4318 .1312 .4137 .2960 -.1970 16 GLY 16 1.0529 999.9900 999.9900 999.9900 .5429 .7979 .5514 .6932 .6302 .7101 17 GLN 17 -.3535 -2.6982 999.9900 1.3059 .7898 -.2390 -1.7984 -.4543 -1.0143 -.5348 18 VAL 18 .5686 999.9900 .1416 999.9900 .6503 .4535 .2077 .2785 .2490 .3693 19 ILE 19 .1597 .6227 999.9900 999.9900 .9338 .5721 .2462 .4708 .3772 .4867 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .4617 -.4941 -.2351 .6796 .2985 -.1359 21 CYS 21 .2247 999.9900 1.2918 999.9900 -1.7809 -.0881 -.5084 .6396 .1613 -.0266 22 HIS 22 -.4783 .2086 999.9900 999.9900 .1122 -.0525 .4371 .5245 .4881 .1608 23 THR 23 .1314 999.9900 -.8810 999.9900 .6112 -.0461 .3776 .6569 .5405 .1792 24 VAL 24 .5660 999.9900 .1416 999.9900 .4989 .4022 .3903 .6585 .5467 .4510 25 GLU 25 .7157 .8332 999.9900 -1.0323 .3223 .2097 .6191 .6650 .6459 .3538 26 THR 26 1.1372 999.9900 .7650 999.9900 .5490 .8171 .5944 .6400 .6210 .7371 27 TRP 27 .3500 .0052 999.9900 999.9900 .7198 .3583 .0259 .0477 .0386 .2297 28 ASN 28 1.1272 .2165 999.9900 999.9900 .4840 .6092 .6687 .1785 .3828 .5350 29 GLU 29 .7157 .7809 999.9900 -1.0323 .5923 .2641 .6696 .6129 .6365 .3898 30 GLN 30 1.2265 .4660 999.9900 1.3059 .6605 .9147 -.4097 .5652 .1590 .6357 31 LEU 31 .8442 .8847 999.9900 999.9900 -.2790 .4833 -1.2342 .5482 -.1944 .1528 32 GLN 32 .8469 .6816 999.9900 1.3059 .5636 .8495 .3288 .6250 .5016 .7253 33 LYS 33 1.2214 .8340 999.9900 .3240 .7872 .6982 .4977 .6448 .5835 .6619 34 ALA 34 .9879 999.9900 999.9900 999.9900 .7881 .8880 .6934 .6753 .6829 .7862 35 ASN 35 .2867 -.5828 999.9900 999.9900 -.0996 -.1319 .3916 .2829 .3282 .0558 36 GLU 36 .8604 .7809 999.9900 -1.0323 .2491 .2145 .3978 .5566 .4904 .3021 37 SER 37 -.3100 999.9900 -.0289 999.9900 .3088 -.0100 .1476 .5825 .4013 .1400 38 LYS 38 -1.0228 .3782 999.9900 .8634 -.1497 .1865 -.4860 -.0265 -.2180 .0600 39 THR 39 -.6341 999.9900 .4804 999.9900 .2932 .0465 -.8803 .5795 -.0288 -.0323 40 LEU 40 -.2717 -1.2835 999.9900 999.9900 -.2242 -.5931 .0181 .1134 .0737 -.3296 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .2505 -.1722 .1198 .5640 .3789 .0334 42 VAL 42 .3758 999.9900 .4980 999.9900 -.5257 .1161 .3493 .5673 .4764 .2529 43 VAL 43 .5686 999.9900 .3968 999.9900 .3827 .4494 .1216 .6499 .4298 .4239 44 ASP 44 .1056 -.7152 999.9900 999.9900 -.7687 -.4594 .5185 .5135 .5155 -.0693 45 PHE 45 -.2560 .8160 999.9900 999.9900 -1.5955 -.3451 -.9318 .5591 -.0621 -.2816 46 THR 46 -1.0935 999.9900 -.8810 999.9900 .2056 -.5896 -.4087 .2795 -.0072 -.3796 47 ALA 47 -.7246 999.9900 999.9900 999.9900 .6227 -.0510 -.0839 .5920 .3103 .1015 48 SER 48 .5661 999.9900 -.7153 999.9900 .8922 .2476 .5320 .3646 .4343 .3279 49 TRP 49 -.9742 .1696 999.9900 999.9900 .2792 -.1751 .3333 .6410 .5128 .0898 50 CYS 50 -.0684 -1.0630 999.9900 .2382 .4013 -.1230 .6648 .6492 .6557 .1370 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .8897 -1.2983 .0412 .1714 .1135 -.5960 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6931 .6551 .2697 .4990 .4034 .5197 53 CYS 53 1.0621 -2.0054 999.9900 .2382 .9108 .0514 .3155 .5691 .4634 .1817 54 ARG 54 .1485 .8164 999.9900 .5548 .4407 .5030 .5805 .5518 .5638 .5211 55 PHE 55 .6090 .7639 999.9900 999.9900 -.5721 .2669 .4866 .6534 .5839 .3882 56 ILE 56 -1.4952 -1.1818 999.9900 999.9900 .2717 -.8018 .2508 .6342 .4745 -.3040 57 ALA 57 .6648 999.9900 999.9900 999.9900 .7458 .7053 -.6556 -.3598 -.4830 .0988 58 PRO 58 .6171 999.9900 999.9900 999.9900 .4496 .5334 .6107 .6286 .6212 .5765 59 PHE 59 .6090 .4845 999.9900 999.9900 .3981 .4972 .6398 .5492 .5869 .5361 60 PHE 60 1.1962 .7639 999.9900 999.9900 -.0075 .6509 .5913 .5908 .5910 .6269 61 ALA 61 .5364 999.9900 999.9900 999.9900 .7881 .6623 .6513 .6972 .6781 .6682 62 ASP 62 .9921 -1.6521 999.9900 999.9900 -.7687 -.4762 .3338 .4018 .3735 -.1386 63 LEU 63 .8786 -.2851 999.9900 999.9900 .4227 .3387 -.3377 -.1003 -.1992 .1156 64 ALA 64 .5799 999.9900 999.9900 999.9900 .6390 .6095 .5621 .6367 .6056 .6044 65 LYS 65 .0670 -2.9005 999.9900 1.2950 .0525 -.0382 .2134 .4046 .3249 .0610 66 LYS 66 .8536 1.2989 999.9900 .5131 .0060 .6370 .4344 .3451 .3823 .5663 67 LEU 67 -.2181 .5402 999.9900 999.9900 -.4635 -.0471 .1868 .3524 .2834 .0796 68 PRO 68 -.5836 999.9900 999.9900 999.9900 .1827 -.2004 .4529 .3923 .4176 .1111 69 ASN 69 -2.1824 -.3237 999.9900 999.9900 .9106 -.5319 -.0026 .4093 .2377 -.2378 70 VAL 70 .3116 999.9900 .4980 999.9900 .6025 .4707 .1062 .3734 .2620 .3783 71 LEU 71 -.2787 -1.9410 999.9900 999.9900 .1683 -.6838 .1830 .2578 .2266 -.3221 72 PHE 72 .0966 .5589 999.9900 999.9900 .4513 .3689 -.3380 .5542 .1825 .2646 73 LEU 73 -.5127 -1.5262 999.9900 999.9900 .7348 -.4347 -.7278 .3512 -.0984 -.3361 74 LYS 74 -.3609 .5334 999.9900 .2495 .4783 .2300 -1.7718 .5450 -.4203 -.0110 75 VAL 75 .3894 999.9900 .6672 999.9900 -.3781 .2262 -.3407 .6600 .2430 .1996 76 ASP 76 -.0277 -1.1348 999.9900 999.9900 -.7687 -.6437 -1.2035 .3620 -.2903 -.5546 77 THR 77 .1314 999.9900 -.8810 999.9900 .6695 -.0267 .0250 .3082 .1902 .0506 78 ASP 78 .2706 -.7325 999.9900 999.9900 -.2530 -.2383 .0479 .2195 .1480 -.0895 79 GLU 79 -1.0314 .4305 999.9900 -1.0323 .0339 -.3998 .0402 .4547 .2820 -.1841 80 LEU 80 -2.3066 .8847 999.9900 999.9900 -.3982 -.6067 -.1179 .4912 .2374 -.2894 81 LYS 81 1.0429 -.4196 999.9900 1.0942 .2547 .6133 .5087 .2239 .3426 .5427 82 SER 82 .8651 999.9900 -.7153 999.9900 .6705 .2734 .5544 .5892 .5747 .3928 83 VAL 83 .7260 999.9900 .5873 999.9900 .4426 .5853 .6429 .6138 .6259 .6025 84 ALA 84 .8241 999.9900 999.9900 999.9900 .6227 .7234 .5550 .6737 .6242 .6689 85 SER 85 .8651 999.9900 .6576 999.9900 .5991 .7073 .4933 .5557 .5297 .6342 86 ASP 86 .9921 -.5059 999.9900 999.9900 .5431 .3431 .5037 .6241 .5739 .4314 87 TRP 87 -1.3140 .5766 999.9900 999.9900 .2792 -.1528 .4085 .6030 .5220 .1106 88 ALA 88 -1.6732 999.9900 999.9900 999.9900 .6227 -.5252 .3857 .5131 .4600 -.0379 89 ILE 89 -2.5128 -.0414 999.9900 999.9900 -.4906 -1.0149 .2272 .5607 .4218 -.4514 90 GLN 90 -1.0351 .6816 999.9900 1.3059 .7486 .4252 .4549 .6214 .5520 .4629 91 ALA 91 -.8393 999.9900 999.9900 999.9900 -.1129 -.4761 .0363 .6573 .3986 -.0646 92 MET 92 -.5247 .8879 999.9900 .9587 -1.9874 -.1664 .4555 .5664 .5202 .0594 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.1935 -.6436 -.0528 .6754 .3720 -.1661 94 THR 94 .4874 999.9900 .2916 999.9900 .5490 .4427 -.7758 .6297 .0441 .2364 95 PHE 95 -.2457 .1033 999.9900 999.9900 .5017 .1198 -1.5296 .4637 -.3668 -.1413 96 MET 96 -.3206 -.1672 999.9900 .9587 -.8385 -.0919 -1.5126 .5636 -.3015 -.2194 97 PHE 97 -.2255 .1357 999.9900 999.9900 .4513 .1205 -1.6748 .5471 -.3787 -.1532 98 LEU 98 -1.2966 -2.5464 999.9900 999.9900 -.0308 -1.2913 -1.2707 .0271 -.5136 -1.0235 99 LYS 99 -.6960 .7568 999.9900 -.0770 -.5755 -.1337 -.0072 .4993 .2883 -.0252 100 GLU 100 -1.5287 .5971 999.9900 1.1588 .6424 .2174 .5277 .3790 .4410 .2961 101 GLY 101 .8709 999.9900 999.9900 999.9900 .4101 .6405 .4369 .5891 .5215 .5768 102 LYS 102 -.1867 -.2695 999.9900 .3546 .4783 .1463 .6196 .5580 .5837 .2727 103 ILE 103 -.4584 .6227 999.9900 999.9900 .7362 .3002 .5001 .6830 .6068 .4167 104 LEU 104 -2.5767 .5236 999.9900 999.9900 -1.8015 -1.2848 .0691 .5880 .3718 -.6395 105 ASP 105 -.6293 -2.4630 999.9900 999.9900 .0868 -1.0019 .3020 .4850 .4088 -.4437 106 LYS 106 -.2455 .1550 999.9900 .6878 -.3378 .1895 -.0996 .6465 .3356 .2134 107 VAL 107 .4077 999.9900 .7395 999.9900 .7810 .6427 .0192 .5014 .3005 .4898 108 VAL 108 .4077 999.9900 -1.0788 999.9900 .6503 -.0069 -.0526 .4669 .2505 .0787 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .4303 -.0700 .0092 .4745 .2677 .0859 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 -.3587 -1.1578 -.2027 .4009 .1494 -.5294 111 LYS 111 -.9887 1.1488 999.9900 -.4035 -1.2036 -.3701 -.4200 .3460 .0268 -.2749 112 LYS 112 .6751 .7114 999.9900 -.4035 .5850 .2329 .4007 .6361 .5380 .3145 113 ASP 113 .9921 -.5059 999.9900 999.9900 .7866 .4243 .6386 .6574 .6496 .5138 114 GLU 114 .6833 -.3719 999.9900 1.7325 .2101 .5635 .6931 .6476 .6666 .5991 115 LEU 115 .9913 .3099 999.9900 999.9900 .0933 .4648 .3458 .4939 .4322 .4468 116 GLN 116 .9732 1.1250 999.9900 1.3059 -.4029 .7503 .4643 .5918 .5387 .6762 117 SER 117 .9076 999.9900 -.7153 999.9900 .7576 .3166 .4115 .5237 .4770 .3770 118 THR 118 1.2375 999.9900 .2916 999.9900 -.3332 .3986 .5540 .4826 .5123 .4465 119 ILE 119 .7958 .6227 999.9900 999.9900 .4912 .6366 .5594 .6396 .6062 .6217 120 ALA 120 .5364 999.9900 999.9900 999.9900 -.4068 .0648 .5332 .6507 .6017 .3284 121 LYS 121 .9480 1.1188 999.9900 .8769 -.8987 .5844 -1.1538 .2606 -.3287 .2898 122 HIS 122 .2028 .5385 999.9900 999.9900 .7352 .4922 .4586 .6528 .5719 .5176 123 LEU 123 -1.4617 .8847 999.9900 999.9900 .2381 -.1129 -1.6870 .6215 -.3404 -.2809 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .0011 .4838 .2770 .2425 Means: 6.5798 -.0064 -.0101 .4475 .1738 2.1475 .0347 .4792 .2934 1.4163 2.00 refined_13