1 MET 1 999.9900 -2.5481 999.9900 .9587 .0476 -.5140 .4132 .5668 .4970 -.1124 2 GLY 2 -.5849 999.9900 999.9900 999.9900 .6270 .0210 -.1096 .5599 .2623 .1231 3 HIS 3 -.1684 -.2312 999.9900 999.9900 .6686 .0897 -.5792 .5548 .0823 .0489 4 HIS 4 -.3517 .2436 999.9900 999.9900 .5185 .1368 -.3849 .6444 .2155 .1340 5 HIS 5 -.1228 -.7214 999.9900 999.9900 -1.6368 -.8270 .2036 .1627 .1798 -.4229 6 HIS 6 -.9818 -1.0384 999.9900 999.9900 1.0097 -.3368 .2924 .6532 .5029 -.0130 7 HIS 7 -.9209 -.5551 999.9900 999.9900 .5967 -.2931 .0392 .6654 .4045 -.0349 8 HIS 8 -.8113 .7452 999.9900 999.9900 .7352 .2230 -.5014 .4032 .0263 .1142 9 LEU 9 -.1479 -1.9410 999.9900 999.9900 .8331 -.4186 -.5769 .2094 -.1182 -.3246 10 GLU 10 -.4857 -.1645 999.9900 .3501 .3899 .0224 -.1242 .5302 .2575 .0826 11 MET 11 -.2651 .8879 999.9900 .9587 -1.2625 .0797 -.1298 .5327 .2567 .1203 12 ALA 12 -2.6726 999.9900 999.9900 999.9900 -.1879 -1.4302 -.3856 .2952 .0115 -.7377 13 SER 13 -.7578 999.9900 -.7153 999.9900 .5740 -.2997 .0383 .6058 .3693 -.0510 14 GLU 14 -2.3953 -.2267 999.9900 -1.0323 -1.2865 -1.2352 -.1516 .4113 .1768 -.7802 15 GLU 15 -2.0601 -.6255 999.9900 -1.0323 .4526 -.8163 .0894 -.1393 -.0440 -.5525 16 GLY 16 .1996 999.9900 999.9900 999.9900 -.6865 -.2434 -.0442 .4946 .2552 -.0091 17 GLN 17 -.2478 -2.6982 999.9900 1.3059 -.5521 -.5481 -.9906 -1.1729 -1.0970 -.7260 18 VAL 18 .5686 999.9900 -.0276 999.9900 .6734 .4048 -.1684 .5266 .2370 .3145 19 ILE 19 -.2299 -2.2551 999.9900 999.9900 .4912 -.6646 -.0196 .6034 .3438 -.2820 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .5367 -.4566 .1267 .6749 .4465 -.0279 21 CYS 21 .3472 999.9900 .1296 999.9900 -.0920 .1283 -.6201 .5888 .0851 .0707 22 HIS 22 -.9209 .2086 999.9900 999.9900 .6686 -.0146 .4976 .5676 .5384 .2043 23 THR 23 .3976 999.9900 -.2947 999.9900 .5490 .2173 .3435 .6003 .4933 .3191 24 VAL 24 .3707 999.9900 .8662 999.9900 .1768 .4712 .6036 .5598 .5781 .5154 25 GLU 25 .7157 .6046 999.9900 -1.0323 .2865 .1436 .5396 .3028 .4015 .2361 26 THR 26 .7219 999.9900 1.4642 999.9900 .2932 .8265 .4247 .5498 .4977 .6908 27 TRP 27 .3500 .0052 999.9900 999.9900 -1.6678 -.4375 .3068 .3111 .3093 -.1389 28 ASN 28 1.1678 .3778 999.9900 999.9900 .5222 .6893 .4084 .6171 .5302 .6187 29 GLU 29 .8171 .7809 999.9900 -1.0323 1.0761 .4104 .6320 .6014 .6141 .4792 30 GLN 30 1.2265 .4956 999.9900 1.3059 .0346 .7656 -.1806 .6612 .3104 .5905 31 LEU 31 .9913 .8847 999.9900 999.9900 .4227 .7662 -.8414 .6171 .0094 .4149 32 GLN 32 .9732 .6816 999.9900 1.3059 -.5521 .6021 .5305 .5185 .5235 .5763 33 LYS 33 1.0838 .8340 999.9900 1.7229 .5595 1.1846 .5136 .6359 .5849 1.0104 34 ALA 34 .9879 999.9900 999.9900 999.9900 .7881 .8880 .5709 .6801 .6346 .7567 35 ASN 35 .2867 -1.2512 999.9900 999.9900 .6279 -.1122 .3792 .4099 .3971 .0905 36 GLU 36 .8604 .7809 999.9900 -1.0323 .2101 .2047 .3001 .6158 .4843 .2892 37 SER 37 .1178 999.9900 -.7153 999.9900 -.0193 -.2056 -.2040 .6192 .2762 -.0403 38 LYS 38 -.9887 .8596 999.9900 .3546 .6805 .2521 -.3346 -.4024 -.3742 .0748 39 THR 39 -.6341 999.9900 -.8810 999.9900 .4476 -.3558 -.8703 .5353 -.0503 -.2805 40 LEU 40 -.1479 -1.4036 999.9900 999.9900 -.9806 -.8440 -.2753 -.1535 -.2043 -.5922 41 VAL 41 .3758 999.9900 -1.0788 999.9900 .1378 -.1884 .1786 .3739 .2926 -.0025 42 VAL 42 .3894 999.9900 .5873 999.9900 -.0858 .2970 -.4879 .5253 .1031 .1856 43 VAL 43 .5332 999.9900 .1416 999.9900 .5776 .4175 -.5661 .6212 .1265 .2615 44 ASP 44 -.1930 -1.3328 999.9900 999.9900 -.7687 -.7648 .1114 .3956 .2771 -.3575 45 PHE 45 -.2457 .8396 999.9900 999.9900 -2.2412 -.5491 -.4058 .5785 .1684 -.2949 46 THR 46 -.5585 999.9900 -.8810 999.9900 -.4170 -.6188 -1.2018 .5059 -.2056 -.5105 47 ALA 47 -.7843 999.9900 999.9900 999.9900 -.0105 -.3974 .1310 .3355 .2503 -.0821 48 SER 48 .5661 999.9900 .3727 999.9900 .5740 .5042 .3853 .5656 .4905 .4927 49 TRP 49 -1.3140 -.8273 999.9900 999.9900 .4467 -.5649 .3638 .5687 .4834 -.1524 50 CYS 50 -.0684 -1.0630 999.9900 .2382 -.0920 -.2463 .6892 .6796 .6836 .0640 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .6270 -.2669 .1668 .0397 .0962 -.0818 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4949 .5560 .3224 .4669 .4067 .4754 53 CYS 53 1.0621 -1.5342 999.9900 .2382 .5249 .0727 .3432 .5674 .4740 .2003 54 ARG 54 1.1353 -.2334 999.9900 .1593 .0662 .2573 .5556 .5128 .5306 .3364 55 PHE 55 .1779 .7639 999.9900 999.9900 -.0075 .3114 .4364 .5221 .4864 .3786 56 ILE 56 -1.4952 -1.0280 999.9900 999.9900 .2717 -.7505 .2629 .5790 .4473 -.2819 57 ALA 57 .6648 999.9900 999.9900 999.9900 .7881 .7264 -.8140 -.3703 -.5552 .0671 58 PRO 58 .6171 999.9900 999.9900 999.9900 .4021 .5096 .3649 .5707 .4849 .4887 59 PHE 59 .8041 .4845 999.9900 999.9900 .3981 .5622 .6341 .6105 .6203 .5863 60 PHE 60 .7405 .7639 999.9900 999.9900 .3981 .6342 .6089 .5685 .5853 .6160 61 ALA 61 .9879 999.9900 999.9900 999.9900 .9520 .9699 .6814 .6996 .6920 .8302 62 ASP 62 .9921 -.4551 999.9900 999.9900 -.7687 -.0772 .0714 .4295 .2803 .0538 63 LEU 63 .8786 .8847 999.9900 999.9900 .4227 .7287 .4850 .4648 .4732 .6272 64 ALA 64 .9879 999.9900 999.9900 999.9900 .6550 .8214 .1415 .6167 .4187 .6003 65 LYS 65 .3654 -2.4344 999.9900 .1731 .7669 -.1912 .0315 -.4124 -.2274 -.1910 66 LYS 66 -.4760 -.2562 999.9900 1.2852 -1.2036 .1269 .5601 .4029 .4684 .2282 67 LEU 67 -.4065 .9108 999.9900 999.9900 -.2242 .0934 .4659 .4327 .4465 .2357 68 PRO 68 -.1156 999.9900 999.9900 999.9900 -.0243 -.0700 .2844 .3047 .2963 .1123 69 ASN 69 .3429 -.2034 999.9900 999.9900 .3127 .1507 -.2336 .3440 .1034 .1125 70 VAL 70 .3372 999.9900 .2799 999.9900 -.3121 .1017 -.7446 .4912 -.0237 .0103 71 LEU 71 .0986 .3099 999.9900 999.9900 .2381 .2155 -.1402 .2586 .0924 .1530 72 PHE 72 .1161 .5589 999.9900 999.9900 .5949 .4233 -.2708 .6227 .2504 .3244 73 LEU 73 -.6392 -1.4996 999.9900 999.9900 -.7775 -.9721 .0739 .3885 .2574 -.4908 74 LYS 74 -.6747 -.2562 999.9900 .1731 .2547 -.0660 -1.8101 .4340 -.5010 -.2437 75 VAL 75 .4077 999.9900 .7395 999.9900 .6734 .6068 -.7856 .5094 -.0301 .3089 76 ASP 76 -.0991 -1.1646 999.9900 999.9900 -.1266 -.4634 -.0663 .5331 .2833 -.1847 77 THR 77 -.3004 999.9900 -.2947 999.9900 -.1184 -.2378 .3827 .3520 .3648 .0043 78 ASP 78 .2706 -1.3328 999.9900 999.9900 -.7687 -.6103 .2869 .2275 .2523 -.2633 79 GLU 79 -1.4314 .6687 999.9900 -1.0323 .3568 -.3596 .1639 .1733 .1694 -.1835 80 LEU 80 -2.0617 -1.5832 999.9900 999.9900 -.9806 -1.5418 -1.1571 .3731 -.2645 -1.0819 81 LYS 81 .6780 .5334 999.9900 .2495 .8457 .5112 .2970 .3764 .3433 .4614 82 SER 82 .2739 999.9900 .3727 999.9900 .9098 .5188 .3460 .2799 .3075 .4365 83 VAL 83 1.0462 999.9900 1.1129 999.9900 -.3121 .6157 .6701 .5960 .6269 .6226 84 ALA 84 .5799 999.9900 999.9900 999.9900 .2908 .4354 .2188 .6784 .4869 .4420 85 SER 85 .5030 999.9900 .3727 999.9900 .0747 .3168 .2862 .5900 .4634 .3653 86 ASP 86 1.1285 -.2599 999.9900 999.9900 .8336 .5674 .2853 .6189 .4799 .5213 87 TRP 87 -.7928 .5766 999.9900 999.9900 .8342 .2060 .6744 .5484 .6009 .3682 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 .8018 -1.3314 -.3453 .1611 -.0499 -.7118 89 ILE 89 -1.2350 .6227 999.9900 999.9900 .4912 -.0404 -.6186 .5169 .0438 -.0446 90 GLN 90 -.9796 .6267 999.9900 1.3059 .9038 .4642 .2586 .5359 .4204 .4419 91 ALA 91 -.7739 999.9900 999.9900 999.9900 .4012 -.1864 .0238 .6761 .4043 .0818 92 MET 92 -.2651 .8879 999.9900 .9587 -1.9874 -.1015 .5386 .4752 .5016 .1013 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.6674 -.8805 -.5498 .6321 .1397 -.4197 94 THR 94 .4909 999.9900 .4804 999.9900 .5164 .4959 -.3822 .5980 .1896 .3407 95 PHE 95 -.2457 .1033 999.9900 999.9900 .1482 .0019 -1.4155 .3209 -.4026 -.2178 96 MET 96 -.3206 -.7184 999.9900 1.7963 -.3043 .1133 -.9949 .5132 -.1152 -.0048 97 PHE 97 -.2255 .5510 999.9900 999.9900 .3981 .2412 -1.2592 .4756 -.2472 -.0120 98 LEU 98 -.7230 -2.5464 999.9900 999.9900 .1315 -1.0460 -1.2501 .1036 -.4605 -.8569 99 LYS 99 -.6960 .8340 999.9900 -.4035 -1.2036 -.3745 .0763 .5087 .3286 -.1839 100 GLU 100 -1.5287 .6231 999.9900 .3501 .6899 .0336 .5496 -.0713 .1874 .1021 101 GLY 101 .9055 999.9900 999.9900 999.9900 .5943 .7499 .5516 .5322 .5408 .6459 102 LYS 102 -.3543 -1.9682 999.9900 -.0397 .8827 -.3039 .3572 .4342 .4021 -.1040 103 ILE 103 -.4584 .9074 999.9900 999.9900 .4509 .3000 .5854 .6858 .6440 .4342 104 LEU 104 -3.3085 .8730 999.9900 999.9900 -3.2047 -1.8801 .0390 .5641 .3453 -1.0074 105 ASP 105 -.6293 -.3302 999.9900 999.9900 .5431 -.1388 -1.0929 .5834 -.1150 -.1852 106 LYS 106 -.2455 .0381 999.9900 -.4035 .1791 -.1671 .1575 .6333 .4351 -.0064 107 VAL 107 .3894 999.9900 .8055 999.9900 .7810 .6586 -.3409 .6132 .2156 .4496 108 VAL 108 .3116 999.9900 -.5532 999.9900 .7810 .1798 .2232 .5431 .4098 .2611 109 GLY 109 -.8286 999.9900 999.9900 999.9900 .4101 -.2092 .3296 .5328 .4425 .1110 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -1.3426 -1.3962 -.6278 .4965 .0280 -.7309 111 LYS 111 -.4529 -.2831 999.9900 -.0770 .6805 -.0419 -.2135 .3702 .1270 -.0075 112 LYS 112 1.0429 -2.9005 999.9900 -.0397 .7872 -.2300 .3973 .1039 .2262 -.0927 113 ASP 113 .6354 -.8657 999.9900 999.9900 -1.1781 -.4695 .5946 .6060 .6012 -.0416 114 GLU 114 .6833 -.6255 999.9900 -1.0323 .6899 -.0712 .5595 .6931 .6374 .1613 115 LEU 115 .9913 .3099 999.9900 999.9900 .3942 .5651 .2370 .5453 .4168 .4955 116 GLN 116 1.0064 .9979 999.9900 1.3059 .3348 .9113 .6249 .5837 .6009 .8089 117 SER 117 1.1864 999.9900 1.2119 999.9900 .9098 1.1027 .5824 .6794 .6390 .9140 118 THR 118 .7717 999.9900 .2916 999.9900 .1092 .3909 .3456 .6005 .4943 .4237 119 ILE 119 .6852 -.0177 999.9900 999.9900 .6382 .4352 .4986 .5358 .5203 .4680 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.7624 .0188 .5879 .6053 .5981 .3077 121 LYS 121 1.0429 .8340 999.9900 .7184 .5062 .7640 .3019 -.0188 .1148 .5862 122 HIS 122 .1567 .0552 999.9900 999.9900 .4328 .2149 .4870 .5467 .5218 .3357 123 LEU 123 -2.1150 -2.7185 999.9900 999.9900 .6926 -1.3803 -.9314 .1635 -.2927 -.9818 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.1470 .4519 .1952 .1524 Means: -.0868 -.2583 .1578 .2804 .1357 .0067 .0135 .4460 .2653 .0931 2.00 refined_6