1 MET 1 999.9900 .8267 999.9900 1.7963 -.3043 .7729 .3752 .5249 .4569 .6438 2 GLY 2 -3.4864 999.9900 999.9900 999.9900 .0656 -1.7104 .2099 .6934 .4785 -.6294 3 HIS 3 -1.2838 .8055 999.9900 999.9900 .1122 -.1220 .1051 .4142 .2854 .0306 4 HIS 4 -.4783 -.0777 999.9900 999.9900 .3381 -.0726 -.2345 .4406 .1593 -.0024 5 HIS 5 -1.3805 .6809 999.9900 999.9900 .6686 -.0103 .4931 .5874 .5482 .2099 6 HIS 6 1.0849 -1.7284 999.9900 999.9900 .4328 -.0702 -.1964 .0964 -.0256 -.0621 7 HIS 7 -1.4902 -.1263 999.9900 999.9900 .3381 -.4261 .3769 .3496 .3610 -.1104 8 HIS 8 -3.0884 -.5551 999.9900 999.9900 .5967 -1.0156 .2410 .5595 .4268 -.4492 9 LEU 9 -3.7702 -1.6805 999.9900 999.9900 .2713 -1.7264 -.2756 .3299 .0776 -1.0250 10 GLU 10 -.5648 -.1645 999.9900 -1.0323 .0814 -.4201 .1681 .5690 .4019 -.1572 11 MET 11 -1.0204 -.5441 999.9900 .9587 -.5376 -.2859 .0981 .5825 .3806 -.0772 12 ALA 12 -2.2093 999.9900 999.9900 999.9900 .6550 -.7771 -.5998 .5460 .0686 -.4020 13 SER 13 -.9964 999.9900 -.7153 999.9900 .3425 -.4564 -.7306 .4097 -.0654 -.3380 14 GLU 14 -2.5676 .8332 999.9900 -1.0323 .0814 -.6713 -.3328 .5690 .1933 -.4082 15 GLU 15 -1.9801 -.7564 999.9900 -1.0323 .3899 -.8447 .2032 .6230 .4480 -.4255 16 GLY 16 1.1448 999.9900 999.9900 999.9900 .4101 .7774 -.0920 .6879 .3413 .5377 17 GLN 17 -.4306 -.6527 999.9900 1.3059 -.1596 .0157 -1.6014 .4797 -.3874 -.1765 18 VAL 18 .0815 999.9900 .2799 999.9900 .5258 .2957 .5156 .3181 .4004 .3442 19 ILE 19 -.4647 .6227 999.9900 999.9900 .6034 .2538 .3594 .5240 .4554 .3289 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .4012 -.5244 -.1592 .5835 .2740 -.1561 21 CYS 21 .2247 999.9900 .1296 999.9900 .2612 .2052 -1.1226 .6297 -.1004 .0245 22 HIS 22 -.4783 .8055 999.9900 999.9900 .3381 .2218 .4560 .5784 .5274 .3400 23 THR 23 .1631 999.9900 -.2947 999.9900 -.2561 -.1292 .3840 .5304 .4694 .1053 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 .5776 -.2601 .1948 .3680 .2958 -.0435 25 GLU 25 .8733 .7809 999.9900 -1.0323 .7566 .3446 .6470 .5170 .5712 .4237 26 THR 26 .8748 999.9900 .4804 999.9900 .1092 .4881 .3957 .5645 .4941 .4849 27 TRP 27 .3015 .3450 999.9900 999.9900 .8342 .4936 .4591 .2720 .3500 .4424 28 ASN 28 .9642 .2165 999.9900 999.9900 .6605 .6137 .6757 .5073 .5775 .6048 29 GLU 29 .7157 .4305 999.9900 -1.0323 .6899 .2009 .2911 .5378 .4350 .2721 30 GLN 30 .7370 -2.2325 999.9900 1.3059 -.0576 -.0618 -.6015 .2449 -.1077 -.1006 31 LEU 31 .8442 .8847 999.9900 999.9900 -.8739 .2850 -1.2863 .6476 -.1582 .0433 32 GLN 32 .8469 .6816 999.9900 1.3059 .2680 .7756 .6493 .6048 .6233 .7261 33 LYS 33 .9451 .8340 999.9900 .3546 .5850 .6147 .5877 .6503 .6242 .6159 34 ALA 34 .6496 999.9900 999.9900 999.9900 -.1879 .2309 .4393 .6851 .5827 .3965 35 ASN 35 .2867 -.4258 999.9900 999.9900 .4840 .1150 .2936 .3871 .3482 .2052 36 GLU 36 1.0761 .7809 999.9900 -1.0323 -.5746 .0625 .4071 .6344 .5397 .2153 37 SER 37 .2458 999.9900 -.7153 999.9900 -.2435 -.2377 .0468 .5413 .3352 -.0250 38 LYS 38 -1.2734 .3935 999.9900 -.0397 -.4103 -.2740 -.5490 .2540 -.0806 -.2378 39 THR 39 -.3748 999.9900 -.2947 999.9900 .9813 .1039 -3.8272 .4483 -1.3332 -.6134 40 LEU 40 -.2022 -1.7966 999.9900 999.9900 -.2242 -.7410 -.8319 -.0577 -.3803 -.6225 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .8960 .0430 .2164 .4633 .3604 .1617 42 VAL 42 .4077 999.9900 .5873 999.9900 -.6089 .1287 .0243 .5775 .3470 .1976 43 VAL 43 .3372 999.9900 .7395 999.9900 .2505 .4424 .0282 .6567 .3948 .4024 44 ASP 44 -.9091 -3.7306 999.9900 999.9900 -.1878 -1.6091 .4344 .4945 .4694 -.7797 45 PHE 45 -.2457 .1357 999.9900 999.9900 -.9498 -.3533 .4594 .5959 .5390 -.0009 46 THR 46 -.5585 999.9900 -.2947 999.9900 -.2561 -.3698 -.0384 .5355 .2964 -.1225 47 ALA 47 -.6925 999.9900 999.9900 999.9900 -.7624 -.7275 .4833 .2359 .3390 -.1839 48 SER 48 .9506 999.9900 .3727 999.9900 -.3096 .3379 .1092 .4362 .3000 .3118 49 TRP 49 -1.5670 -.3018 999.9900 999.9900 .8342 -.3449 .4363 .4128 .4226 -.0371 50 CYS 50 -.0684 -1.0630 999.9900 .2382 .2612 -.1580 .6326 .5839 .6042 .0974 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .4883 -.3363 .2177 .1528 .1816 -.0755 52 PRO 52 .6171 999.9900 999.9900 999.9900 -.1050 .2561 .5658 .4930 .5233 .3927 53 CYS 53 1.3086 -.6826 999.9900 .2382 .4013 .3164 .5883 .6523 .6256 .4177 54 ARG 54 .8469 .0043 999.9900 .6901 .4407 .5344 .3541 .5395 .4623 .5094 55 PHE 55 .8041 .7639 999.9900 999.9900 -1.5955 -.0092 .3887 .4882 .4468 .1699 56 ILE 56 -1.4952 -1.0280 999.9900 999.9900 .4912 -.6773 .4859 .6213 .5649 -.1850 57 ALA 57 .0860 999.9900 999.9900 999.9900 .4999 .2930 -.4282 -.2318 -.3136 -.0185 58 PRO 58 .6171 999.9900 999.9900 999.9900 .6931 .6551 .3922 .5710 .4965 .5684 59 PHE 59 -.5116 .5389 999.9900 999.9900 .8956 .3076 .4619 .5620 .5203 .3894 60 PHE 60 .7405 .8308 999.9900 999.9900 .1482 .5732 .4253 .6110 .5336 .5512 61 ALA 61 .3573 999.9900 999.9900 999.9900 .6227 .4900 .6408 .6881 .6684 .5772 62 ASP 62 .9921 -2.8653 999.9900 999.9900 -1.8780 -1.2504 .3889 .5176 .4640 -.5689 63 LEU 63 .8182 -.8335 999.9900 999.9900 .2381 .0743 .6216 .4756 .5364 .2640 64 ALA 64 .8001 999.9900 999.9900 999.9900 .2908 .5454 .2253 .5806 .4326 .4742 65 LYS 65 .0670 .8340 999.9900 .5131 -.4892 .2876 .3465 .4496 .4066 .3192 66 LYS 66 .0419 .8596 999.9900 .2495 .5850 .3971 .5637 .6907 .6378 .4629 67 LEU 67 -1.4828 .9108 999.9900 999.9900 -.2242 -.2654 .2595 .5559 .4324 .0038 68 PRO 68 -.8358 999.9900 999.9900 999.9900 .2426 -.2966 .4404 .5573 .5086 .1011 69 ASN 69 -.3337 -1.4522 999.9900 999.9900 .5940 -.3973 .4040 .5941 .5149 -.0387 70 VAL 70 -.3682 999.9900 1.1129 999.9900 .2505 .3317 .0479 .5701 .3525 .3227 71 LEU 71 -.2787 .8730 999.9900 999.9900 .4774 .3572 -.1580 .4931 .2218 .2814 72 PHE 72 .0058 .5589 999.9900 999.9900 .4513 .3387 -1.9329 .4624 -.5357 -.0909 73 LEU 73 -.4552 -1.1113 999.9900 999.9900 .4774 -.3630 -1.0912 .1575 -.3628 -.4046 74 LYS 74 -.6747 -.1469 999.9900 .3240 .0060 -.0335 -2.2067 .1777 -.8158 -.3138 75 VAL 75 .2313 999.9900 .4980 999.9900 .7394 .4896 -.9793 .3430 -.2080 .1665 76 ASP 76 -.1930 -1.7105 999.9900 999.9900 -1.3622 -1.0886 -1.2376 .2577 -.3653 -.8491 77 THR 77 .1314 999.9900 -.8810 999.9900 -.6102 -.4533 -.0888 .0317 -.0185 -.2834 78 ASP 78 .2706 -.5059 999.9900 999.9900 -.7687 -.3347 .2711 .3637 .3251 -.0738 79 GLU 79 -1.0314 -.4584 999.9900 -1.0323 -1.5390 -1.0153 .4732 -.3463 -.0048 -.6557 80 LEU 80 -2.2364 .8730 999.9900 999.9900 .5787 -.2616 -.8253 .4245 -.0962 -.2371 81 LYS 81 .8536 1.1488 999.9900 .4411 .1791 .6128 .6054 .6370 .6238 .6152 82 SER 82 1.0911 999.9900 .6576 999.9900 .8558 .8682 .4930 .5034 .4991 .7202 83 VAL 83 .7260 999.9900 .8055 999.9900 .5258 .6858 .6094 .6114 .6106 .6556 84 ALA 84 .9879 999.9900 999.9900 999.9900 .2908 .6393 .6613 .6895 .6777 .6574 85 SER 85 1.0911 999.9900 .8786 999.9900 .6235 .8644 .5937 .6441 .6231 .7662 86 ASP 86 .9921 -.4551 999.9900 999.9900 .5121 .3497 .5916 .6402 .6199 .4562 87 TRP 87 -1.3140 1.2490 999.9900 999.9900 -.1614 -.0755 .4666 .5966 .5424 .1674 88 ALA 88 -1.7531 999.9900 999.9900 999.9900 .8416 -.4557 .5601 .5790 .5711 .0569 89 ILE 89 -2.2875 -.0177 999.9900 999.9900 .0546 -.7502 .0929 .6135 .3966 -.3088 90 GLN 90 -.9796 .2375 999.9900 1.3059 -.1596 .1010 .2006 .6308 .4516 .2059 91 ALA 91 -.7637 999.9900 999.9900 999.9900 .4419 -.1609 -.3967 .6771 .2296 -.0104 92 MET 92 -.2651 1.0862 999.9900 .9587 -1.9874 -.0519 .3788 .4576 .4248 .1048 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.4005 -.7471 -.8478 .6210 .0090 -.4302 94 THR 94 .4874 999.9900 .6346 999.9900 .4476 .5232 -.6692 .5438 .0384 .2888 95 PHE 95 -.2457 .5510 999.9900 999.9900 .5949 .3001 -2.0269 .5647 -.5151 -.1124 96 MET 96 -.3206 .0756 999.9900 .9587 .3104 .2560 -1.7361 .5885 -.3801 -.0206 97 PHE 97 -.2255 .5510 999.9900 999.9900 .2172 .1809 -4.2032 .5078 -1.4551 -.6306 98 LEU 98 -.7230 -2.9612 999.9900 999.9900 -.2242 -1.3028 -3.0010 .4567 -.9840 -1.2905 99 LYS 99 -.1919 .4325 999.9900 .7677 .2547 .4061 -.9502 .4525 -.1319 .2190 100 GLU 100 -1.4945 .6303 999.9900 1.1588 .0339 .0821 .4656 .4704 .4684 .2108 101 GLY 101 .8709 999.9900 999.9900 999.9900 .4101 .6405 .4413 .6203 .5408 .5857 102 LYS 102 -.2858 .7020 999.9900 -.0397 .0525 .0778 .6204 .4859 .5419 .2136 103 ILE 103 -.4584 -.2165 999.9900 999.9900 .1689 -.1687 .3054 .6965 .5336 .0992 104 LEU 104 -3.3085 .5236 999.9900 999.9900 -.9806 -1.2551 -.7179 .6896 .1031 -.7587 105 ASP 105 -.9091 -2.4630 999.9900 999.9900 .7118 -.8868 -.7611 .5920 .0282 -.5659 106 LYS 106 -.2978 -1.8181 999.9900 .8261 .8827 .0838 -.2961 .3637 .0888 .0695 107 VAL 107 .1158 999.9900 .7395 999.9900 .5521 .4691 .3662 .6313 .5208 .4810 108 VAL 108 -.0288 999.9900 -1.0788 999.9900 -.3121 -.4732 -.1086 .4960 .2441 -.2064 109 GLY 109 -.9395 999.9900 999.9900 999.9900 .2782 -.3306 -.1221 .3850 .1596 -.0996 110 ALA 110 -1.5027 999.9900 999.9900 999.9900 -1.8670 -1.6848 -.1283 .4755 .2239 -.7556 111 LYS 111 -.9887 1.2989 999.9900 -.4035 -1.6664 -.4326 -.2556 .3354 .0891 -.2976 112 LYS 112 .9451 1.1488 999.9900 .3240 -1.0384 .3407 .1514 .5149 .3634 .3386 113 ASP 113 .9343 -.7325 999.9900 999.9900 .5431 .2483 .6810 .6745 .6772 .4201 114 GLU 114 .8171 .4305 999.9900 -1.0323 .4526 .1670 .5414 .6347 .5958 .3073 115 LEU 115 .9913 .3099 999.9900 999.9900 .5787 .6266 .0512 .4396 .2778 .4741 116 GLN 116 .7451 .1562 999.9900 1.3059 .2680 .6188 -.3738 -.0150 -.1645 .3478 117 SER 117 1.1864 999.9900 .6576 999.9900 .7576 .8672 .4416 .6230 .5475 .7333 118 THR 118 .8748 999.9900 .9776 999.9900 -.1184 .5780 .2914 .4899 .4072 .5031 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .7045 .5645 .4917 .5559 .5291 .5482 120 ALA 120 .8001 999.9900 999.9900 999.9900 .0212 .4107 .4229 .6112 .5327 .4639 121 LYS 121 1.0429 .7114 999.9900 .5761 .1791 .6171 .1985 -.2275 -.0500 .4367 122 HIS 122 -.1922 .8055 999.9900 999.9900 .5967 .4033 .4149 .6558 .5555 .4562 123 LEU 123 -2.0123 -1.6462 999.9900 999.9900 .8331 -.9418 -1.2212 .5480 -.1891 -.6997 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .0588 .1549 .1137 .1068 Means: -.2261 -.1001 .1300 .2988 .1179 -.0103 -.0631 .4834 .2550 .0752 2.00 refined_17