1 MET 1 999.9900 -1.7864 999.9900 .9587 .3104 -.1724 .0804 .5820 .3540 .0290 2 GLY 2 -3.4864 999.9900 999.9900 999.9900 -.6865 -2.0864 .2229 .7010 .4885 -.8123 3 HIS 3 -.8643 1.1207 999.9900 999.9900 -1.0138 -.2524 -.4324 .1380 -.0996 -.2103 4 HIS 4 -.4125 .9506 999.9900 999.9900 -1.6368 -.3662 -.1102 .3171 .1390 -.1784 5 HIS 5 -.4783 .4588 999.9900 999.9900 -1.6368 -.5521 .2970 .4490 .3857 -.1820 6 HIS 6 -1.9498 -.8163 999.9900 999.9900 -.1902 -.9854 .1852 .5448 .3949 -.4453 7 HIS 7 -3.0884 .2436 999.9900 999.9900 .6686 -.7254 -.0984 .0825 .0071 -.4384 8 HIS 8 .1408 .6586 999.9900 999.9900 -1.6368 -.2791 -.3130 .4123 .1101 -.1476 9 LEU 9 -3.3085 -1.4996 999.9900 999.9900 .9565 -1.2838 -.1180 .0703 -.0081 -.7798 10 GLU 10 -.5440 1.1195 999.9900 -1.0323 .0339 -.1057 -.1940 .4593 .1871 -.0263 11 MET 11 -2.6662 .5321 999.9900 .9587 -.1136 -.3223 -.0482 -.2913 -.1900 -.2714 12 ALA 12 -1.8806 999.9900 999.9900 999.9900 -1.4870 -1.6838 -.0372 .1451 .0691 -.8149 13 SER 13 -2.9368 999.9900 .3727 999.9900 .8922 -.5573 .3246 .1137 .2015 -.2467 14 GLU 14 -1.8465 -1.0866 999.9900 -1.0323 .4218 -.8859 -.4658 .2232 -.0639 -.6310 15 GLU 15 -.6642 -.5578 999.9900 -1.0323 -.3984 -.6632 .1445 .3604 .2704 -.3580 16 GLY 16 .9290 999.9900 999.9900 999.9900 .6890 .8090 .2076 .5474 .3964 .5932 17 GLN 17 -.2568 -.4838 999.9900 1.3059 .3348 .2250 -3.8521 -1.0942 -2.2433 -.6744 18 VAL 18 .3894 999.9900 .5873 999.9900 .5258 .5009 -1.0065 .1254 -.3462 .1243 19 ILE 19 -.4647 -3.0500 999.9900 999.9900 .7362 -.9262 -.6508 .0896 -.2189 -.6680 20 ALA 20 -1.8806 999.9900 999.9900 999.9900 -.0775 -.9790 -.8698 .5580 -.0369 -.5675 21 CYS 21 -.2217 999.9900 1.2918 999.9900 -.3261 .2480 -1.6978 .6191 -.3463 -.0670 22 HIS 22 -.3815 1.0771 999.9900 999.9900 .2322 .3093 .3839 .4594 .4279 .3542 23 THR 23 .0643 999.9900 .4804 999.9900 .6112 .3853 .1482 .4738 .3382 .3556 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 -.5257 -.6279 .3014 .2812 .2897 -.2602 25 GLU 25 .7157 .0644 999.9900 -1.0323 .5112 .0647 -.2142 .5134 .2103 .0930 26 THR 26 1.2375 999.9900 .2916 999.9900 .1586 .5626 .6558 .6020 .6244 .5891 27 TRP 27 .9545 .3450 999.9900 999.9900 .7198 .6731 .5987 .3959 .4804 .6028 28 ASN 28 1.1272 -.0252 999.9900 999.9900 .5588 .5536 .3870 .5526 .4836 .5201 29 GLU 29 .8604 -.3559 999.9900 -1.0323 1.0761 .1371 .3795 .5580 .4836 .2476 30 GLN 30 .9013 .1167 999.9900 1.3059 .5636 .7219 -.1974 .5366 .2308 .5378 31 LEU 31 .9913 .8847 999.9900 999.9900 .4504 .7755 -1.0871 .6791 -.0568 .3837 32 GLN 32 1.2265 .1268 999.9900 1.3059 .6605 .8299 .2251 .4799 .3737 .6708 33 LYS 33 1.0838 .8596 999.9900 .7184 .5850 .7931 .4986 .6863 .6081 .7357 34 ALA 34 .5364 999.9900 999.9900 999.9900 .6550 .5957 .5256 .6715 .6107 .5971 35 ASN 35 -.1896 .2165 999.9900 999.9900 .0387 .0218 .2966 -.0011 .1229 .0722 36 GLU 36 1.0761 .6046 999.9900 -1.0323 .2101 .2146 .1433 .4886 .3447 .2484 37 SER 37 -.0963 999.9900 -.0289 999.9900 .7151 .1967 .0363 .5796 .3532 .2412 38 LYS 38 -1.3537 1.2989 999.9900 1.0897 .5595 .5368 -.2007 .1122 -.0182 .3708 39 THR 39 -.6341 999.9900 -.8810 999.9900 .2504 -.4216 -.7553 .4499 -.0522 -.3140 40 LEU 40 -.1836 -1.4036 999.9900 999.9900 -1.0998 -.8957 -.1420 .1929 .0534 -.5272 41 VAL 41 .0764 999.9900 -1.0788 999.9900 .0545 -.3159 .3512 .5218 .4507 -.0150 42 VAL 42 .3894 999.9900 -.0276 999.9900 -.7002 -.1128 .3213 .5525 .4562 .1071 43 VAL 43 .5686 999.9900 -.0276 999.9900 -.2503 .0969 .4496 .6576 .5710 .2796 44 ASP 44 -.1930 -1.7105 999.9900 999.9900 -.6624 -.8553 .3594 .5356 .4622 -.3341 45 PHE 45 -.4296 .1033 999.9900 999.9900 .2172 -.0364 -.1266 .3232 .1358 .0175 46 THR 46 -1.8890 999.9900 -.8810 999.9900 .9813 -.5962 .2407 .5146 .4005 -.2067 47 ALA 47 -.9903 999.9900 999.9900 999.9900 -.9190 -.9547 .5701 .4265 .4864 -.2282 48 SER 48 .7489 999.9900 -.0289 999.9900 .6931 .4710 .4955 .6285 .5731 .5074 49 TRP 49 -1.5670 -.3018 999.9900 999.9900 .4467 -.4741 .2067 .6523 .4666 -.1126 50 CYS 50 -.0684 -1.0630 999.9900 .2382 -.3261 -.3048 .3998 .6143 .5249 -.0342 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .8897 -1.2983 .2612 .0893 .1657 -.5615 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4021 .5096 .1204 .3786 .2710 .3795 53 CYS 53 1.3086 -2.0054 999.9900 .2382 .5249 .0166 .2192 .4269 .3403 .1187 54 ARG 54 .6655 .8024 999.9900 .1593 -.2445 .3084 .4776 .5447 .5167 .3663 55 PHE 55 .6090 .7639 999.9900 999.9900 -.9498 .1410 .5425 .6095 .5816 .3150 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .3195 -.6716 .2689 .6346 .4822 -.2222 57 ALA 57 .6648 999.9900 999.9900 999.9900 .6227 .6437 -.7009 -.2180 -.4192 .0922 58 PRO 58 .4698 999.9900 999.9900 999.9900 .6931 .5815 .5660 .5432 .5527 .5680 59 PHE 59 .8041 -.6308 999.9900 999.9900 .5949 .2561 .6193 .5811 .5970 .3937 60 PHE 60 .7405 .5902 999.9900 999.9900 .2172 .5160 .5790 .3520 .4466 .4958 61 ALA 61 .9879 999.9900 999.9900 999.9900 .8152 .9016 .6877 .6839 .6855 .7937 62 ASP 62 1.3227 -1.6521 999.9900 999.9900 -.4783 -.2692 -.0284 .3932 .2175 -.0886 63 LEU 63 .8182 .8847 999.9900 999.9900 .2381 .6470 .4347 .4939 .4692 .5739 64 ALA 64 .8001 999.9900 999.9900 999.9900 .7458 .7729 .4850 .5986 .5513 .6574 65 LYS 65 1.2214 .8340 999.9900 .2495 .7872 .6684 .5339 .4050 .4587 .6115 66 LYS 66 -.5592 1.0637 999.9900 .6506 .1791 .3969 .4502 -.0457 .1609 .3413 67 LEU 67 -2.0123 -1.4996 999.9900 999.9900 .1683 -1.1145 .3714 .4541 .4196 -.5036 68 PRO 68 -1.4874 999.9900 999.9900 999.9900 .4496 -.5189 .4847 .6293 .5691 .0191 69 ASN 69 .2737 -1.2512 999.9900 999.9900 -.1777 -.3851 .3167 .2276 .2648 -.1222 70 VAL 70 .5686 999.9900 .1416 999.9900 .7394 .4832 -.4028 .3629 .0438 .2820 71 LEU 71 -.0411 -1.6462 999.9900 999.9900 .7348 -.3175 -.9320 .5912 -.0434 -.2587 72 PHE 72 .1032 .0765 999.9900 999.9900 .7193 .2997 -1.5539 .5978 -.2987 -.0114 73 LEU 73 -.3075 -1.1684 999.9900 999.9900 .4774 -.3328 -.5332 .4139 .0192 -.2236 74 LYS 74 -.7885 -1.8181 999.9900 .3240 .1791 -.3559 -.2241 -.3937 -.3230 -.3425 75 VAL 75 .2313 999.9900 .9747 999.9900 .5258 .5773 .1824 .6691 .4663 .5167 76 ASP 76 .0771 -1.1062 999.9900 999.9900 -.4783 -.5025 -.1135 .6375 .3246 -.1967 77 THR 77 .1314 999.9900 -.8810 999.9900 .9813 .0772 .5219 .4643 .4883 .2436 78 ASP 78 .3915 -.2224 999.9900 999.9900 -.3226 -.0512 -1.0853 .5714 -.1189 -.1335 79 GLU 79 -1.2977 1.0212 999.9900 .3501 .6424 .1790 -.4591 .4130 .0496 .1117 80 LEU 80 -2.4740 -1.4996 999.9900 999.9900 -2.5031 -2.1589 -.0679 .3441 .1725 -1.2401 81 LYS 81 .8536 .5334 999.9900 1.1681 .1791 .7805 .3374 .2746 .3008 .6449 82 SER 82 .8651 999.9900 -.0289 999.9900 .1597 .3320 .5325 .5884 .5651 .4234 83 VAL 83 1.0462 999.9900 .3968 999.9900 .5776 .6735 .6443 .6255 .6333 .6581 84 ALA 84 .8241 999.9900 999.9900 999.9900 .6227 .7234 .6602 .6871 .6759 .6985 85 SER 85 1.1864 999.9900 .6576 999.9900 -.2435 .5335 .5389 .6609 .6101 .5601 86 ASP 86 .9921 -1.1062 999.9900 999.9900 .5431 .1430 .4535 .6727 .5814 .3111 87 TRP 87 -1.3140 .9281 999.9900 999.9900 -.1614 -.1824 .3819 .4311 .4106 .0531 88 ALA 88 -1.8459 999.9900 999.9900 999.9900 .8416 -.5021 .4912 .4971 .4946 -.0040 89 ILE 89 -2.7096 -.0414 999.9900 999.9900 -1.2029 -1.3180 .2055 .6570 .4689 -.6183 90 GLN 90 -1.3658 -.5355 999.9900 1.3059 -.0576 -.1633 .2772 .4995 .4069 .0206 91 ALA 91 -1.0292 999.9900 999.9900 999.9900 -.7624 -.8958 .0876 .6180 .3970 -.2715 92 MET 92 -.3503 .6585 999.9900 2.2863 -1.9874 .1518 .4914 .4152 .4469 .2523 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .1827 -.4555 -.3456 .6658 .2444 -.1477 94 THR 94 .4874 999.9900 .7650 999.9900 .6112 .6212 -.9290 .5891 -.0434 .3047 95 PHE 95 -.2457 .1033 999.9900 999.9900 .8629 .2402 -2.0434 .3979 -.6193 -.1850 96 MET 96 -.3206 .3244 999.9900 .9587 -.3043 .1646 -1.2725 .3530 -.3243 -.0435 97 PHE 97 -.2457 .5510 999.9900 999.9900 .8956 .4003 -2.2531 .2098 -.8164 -.1685 98 LEU 98 -.8032 -2.5464 999.9900 999.9900 -.1723 -1.1739 -1.8771 .1104 -.7177 -1.0577 99 LYS 99 -.6960 .8340 999.9900 1.5344 .2547 .6923 -.5086 .3626 -.0004 .4737 100 GLU 100 -1.4945 1.0525 999.9900 -1.0323 .2101 -.3161 .5197 .4269 .4656 -.0529 101 GLY 101 1.0023 999.9900 999.9900 999.9900 .4101 .7062 .5664 .6879 .6339 .6667 102 LYS 102 -.2858 1.1488 999.9900 .5368 .0060 .3885 .3771 .5964 .5050 .4166 103 ILE 103 -.4584 .6227 999.9900 999.9900 .1133 .0926 .4444 .6765 .5798 .2797 104 LEU 104 -1.9234 .5236 999.9900 999.9900 -.4635 -.6211 -.1171 .6077 .3057 -.2745 105 ASP 105 -.6293 -2.0928 999.9900 999.9900 .6310 -.6971 .0500 .5051 .3154 -.3072 106 LYS 106 -.2023 .1550 999.9900 .4778 .7669 .3350 -.1009 .6543 .3396 .3184 107 VAL 107 .5332 999.9900 .3968 999.9900 .6959 .5419 .2607 .6142 .4669 .5002 108 VAL 108 .1037 999.9900 -1.0788 999.9900 .6734 -.1006 .2852 .5923 .4643 .1152 109 GLY 109 -1.5291 999.9900 999.9900 999.9900 -.5578 -1.0434 .2191 .5470 .4013 -.3302 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -1.8670 -1.6584 -.3872 .4642 .1094 -.8100 111 LYS 111 -.9887 .8596 999.9900 -.4035 -.5755 -.3023 -1.0823 .2908 -.2813 -.3290 112 LYS 112 .2805 .8340 999.9900 .4411 .6805 .5355 .6437 .5495 .5888 .5530 113 ASP 113 1.0815 -.8657 999.9900 999.9900 .6310 .2823 .5000 .6772 .6034 .4048 114 GLU 114 1.0761 -.4584 999.9900 -1.0323 .5112 .0241 .4441 .6509 .5647 .1986 115 LEU 115 .9913 .3099 999.9900 999.9900 -.1229 .3928 .1607 .6047 .4197 .3887 116 GLN 116 .7451 .0182 999.9900 1.3059 .5113 .6451 .5720 .6215 .6009 .6290 117 SER 117 .8651 999.9900 .3727 999.9900 .3749 .5376 .5815 .5930 .5882 .5574 118 THR 118 .9379 999.9900 .0483 999.9900 -.1184 .2893 .3902 .5075 .4586 .3531 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .6034 .5308 .4390 .6349 .5533 .5333 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .6549 .6396 .6460 .4954 121 LYS 121 .9451 .7020 999.9900 .6133 .7669 .7281 .3250 .1662 .2324 .5903 122 HIS 122 .2028 .8055 999.9900 999.9900 .1122 .3735 .4249 .6051 .5300 .4301 123 LEU 123 -1.2649 -1.6462 999.9900 999.9900 .5787 -.7775 -1.2914 .5496 -.2175 -.6148 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.0327 .4114 .2211 .1894 Means: -.2259 -.1435 .0315 .4213 .1270 -.0076 -.0059 .4421 .2549 .0803 2.00 refined_9