1 MET 1 999.9900 .5321 999.9900 .9587 .6113 .7007 .0827 .6405 .3869 .5651 2 GLY 2 -.2647 999.9900 999.9900 999.9900 -.0631 -.1639 -.2672 .3912 .0986 -.0509 3 HIS 3 -3.0884 .5883 999.9900 999.9900 -.3908 -.9636 -.7076 .4020 -.0604 -.6393 4 HIS 4 -.9209 .6357 999.9900 999.9900 .4328 .0492 .3370 .2718 .2990 .1513 5 HIS 5 -2.1861 -.5551 999.9900 999.9900 .5185 -.7409 .3320 .6169 .4982 -.2548 6 HIS 6 -1.6168 .8055 999.9900 999.9900 .4328 -.1262 .3063 .3117 .3095 .0479 7 HIS 7 -.2950 -.9211 999.9900 999.9900 .3381 -.2927 -.3472 .6611 .2410 -.1128 8 HIS 8 -.1922 .2086 999.9900 999.9900 -.6493 -.2110 .1242 .2930 .2227 -.0431 9 LEU 9 -.5127 -1.9980 999.9900 999.9900 -1.3910 -1.3006 -1.2295 -.9104 -1.0434 -1.2083 10 GLU 10 -.9729 -.1645 999.9900 -1.0323 -1.0906 -.8151 -.7439 .4940 -.0218 -.5850 11 MET 11 -.8300 -2.0676 999.9900 .9587 .4206 -.3796 -1.3240 .3496 -.3477 -.4154 12 ALA 12 -1.8806 999.9900 999.9900 999.9900 .7881 -.5462 -.8934 .6397 .0009 -.3365 13 SER 13 -2.5541 999.9900 -.0289 999.9900 .2374 -.7819 -.1201 .4621 .2195 -.4007 14 GLU 14 -1.7373 -.7009 999.9900 -1.0323 .5390 -.7329 .0720 .5360 .3426 -.3873 15 GLU 15 -1.2298 -.4402 999.9900 -1.0323 -.1261 -.7071 .2823 .4090 .3562 -.3562 16 GLY 16 .9290 999.9900 999.9900 999.9900 .6270 .7780 .2104 .5270 .3863 .5733 17 GLN 17 -.3034 -.9251 999.9900 1.3059 .3348 .1031 -1.4939 .1755 -.5201 -.1510 18 VAL 18 .0815 999.9900 .4980 999.9900 .4426 .3407 .2570 .2007 .2242 .2960 19 ILE 19 -.4647 -3.0500 999.9900 999.9900 1.0081 -.8355 -.4807 .3268 -.0096 -.5321 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 .6550 -.3974 -.0801 .6342 .3366 -.0602 21 CYS 21 -.0684 999.9900 .1296 999.9900 .7355 .2656 -1.4838 .6125 -.2610 -.0149 22 HIS 22 -.9209 .6809 999.9900 999.9900 .3381 .0327 .3843 .5546 .4837 .2074 23 THR 23 .0643 999.9900 -.2947 999.9900 .6695 .1464 -.0138 .4229 .2409 .1696 24 VAL 24 -.6856 999.9900 -1.0788 999.9900 -.3121 -.6921 .3238 .4750 .4120 -.2555 25 GLU 25 .1185 .6046 999.9900 -1.0323 .5390 .0575 .6985 .4300 .5419 .2264 26 THR 26 1.2375 999.9900 -.8810 999.9900 .6112 .3225 .5768 .4246 .4880 .3938 27 TRP 27 .3500 -.3628 999.9900 999.9900 -.1614 -.0581 .5559 .5660 .5618 .1895 28 ASN 28 .6990 .1037 999.9900 999.9900 .1585 .3204 .6718 .6139 .6380 .4494 29 GLU 29 .7157 .7809 999.9900 -1.0323 .3568 .2052 .6646 .5519 .5988 .3396 30 GLN 30 1.2265 .4956 999.9900 1.3059 .2680 .8240 -.3841 .6023 .1913 .5857 31 LEU 31 .8442 .8847 999.9900 999.9900 .4774 .7355 -1.0648 .6446 -.0676 .3572 32 GLN 32 .8469 .1562 999.9900 1.3059 .3348 .6610 .5869 .5680 .5759 .6331 33 LYS 33 1.0838 .8340 999.9900 1.2407 .4783 .9755 .6154 .5833 .5967 .8680 34 ALA 34 .8001 999.9900 999.9900 999.9900 .1657 .4829 .6457 .6847 .6684 .5740 35 ASN 35 -.1896 -.2034 999.9900 999.9900 .1585 -.0782 .5930 .3966 .4784 .1510 36 GLU 36 .8733 1.1195 999.9900 -1.0323 .2101 .2926 .4178 .6359 .5450 .3707 37 SER 37 .2458 999.9900 -.7153 999.9900 -.6377 -.3691 .2982 .5692 .4563 -.0479 38 LYS 38 -1.0405 1.1488 999.9900 .9443 .7460 .5486 -.2549 .3220 .0816 .4014 39 THR 39 -.1996 999.9900 .0483 999.9900 .4476 .0988 -1.7952 .5646 -.4187 -.1869 40 LEU 40 -.5868 .5315 999.9900 999.9900 -1.0998 -.3850 -.0217 .2537 .1390 -.1846 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .5521 -.0717 .1195 .5166 .3511 .0842 42 VAL 42 .3894 999.9900 .7395 999.9900 .5258 .5516 -.1951 .5995 .2684 .4118 43 VAL 43 .3116 999.9900 -.0276 999.9900 .6025 .2955 -.8392 .6800 .0470 .1455 44 ASP 44 -.4836 -1.2276 999.9900 999.9900 -.1266 -.6126 .0155 .4596 .2746 -.2725 45 PHE 45 -.2457 .8396 999.9900 999.9900 .4513 .3484 -.1464 .6400 .3123 .3078 46 THR 46 .3976 999.9900 .0483 999.9900 -1.6680 -.4074 -.5629 .5577 .0908 -.2455 47 ALA 47 -.9131 999.9900 999.9900 999.9900 .4999 -.2066 .0014 .2887 .1690 -.0308 48 SER 48 .0086 999.9900 1.0592 999.9900 .4364 .5014 .3538 .6187 .5083 .4954 49 TRP 49 -.7409 .6759 999.9900 999.9900 .2792 .0714 .3752 .5733 .4908 .2325 50 CYS 50 .0411 -1.2586 999.9900 .2382 -.0920 -.2678 .6070 .6572 .6363 .0322 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .8897 -.1356 .3020 .1118 .1964 .0357 52 PRO 52 .6171 999.9900 999.9900 999.9900 .4949 .5560 .4785 .4966 .4890 .5218 53 CYS 53 1.4696 -1.5342 999.9900 .2382 .7355 .2273 .5460 .6318 .5960 .3478 54 ARG 54 .1485 .8024 999.9900 .6901 .6379 .5938 .5331 .6083 .5770 .5872 55 PHE 55 .7405 .7639 999.9900 999.9900 .5017 .6687 .5356 .6512 .6030 .6386 56 ILE 56 -1.3063 -1.0280 999.9900 999.9900 .3195 -.6716 .2920 .6050 .4746 -.2236 57 ALA 57 .6648 999.9900 999.9900 999.9900 .4999 .5823 -.5397 -.4431 -.4834 .0455 58 PRO 58 .6171 999.9900 999.9900 999.9900 .6931 .6551 .4681 .5845 .5360 .5907 59 PHE 59 .8041 -.1118 999.9900 999.9900 .5949 .4291 .5419 .5822 .5654 .4823 60 PHE 60 .6090 .4845 999.9900 999.9900 .3416 .4784 .5214 .5543 .5406 .5022 61 ALA 61 .5364 999.9900 999.9900 999.9900 .0817 .3091 .6443 .6444 .6444 .4767 62 ASP 62 .9921 -.4551 999.9900 999.9900 -.5661 -.0097 .1270 .4468 .3136 .1089 63 LEU 63 .8786 .8847 999.9900 999.9900 .8331 .8655 .4872 .5041 .4971 .7175 64 ALA 64 .8001 999.9900 999.9900 999.9900 .3365 .5683 .5674 .6315 .6048 .5839 65 LYS 65 .0670 .8596 999.9900 .2495 -1.0384 .0775 .5665 .5530 .5586 .2153 66 LYS 66 .8536 .7114 999.9900 -.4035 .5062 .2528 .5475 .5125 .5271 .3320 67 LEU 67 -1.5047 -1.4996 999.9900 999.9900 -.9806 -1.3283 .3520 .5018 .4394 -.6262 68 PRO 68 -2.7614 999.9900 999.9900 999.9900 .7944 -.9835 .1866 .5588 .4037 -.3054 69 ASN 69 -.6706 .3778 999.9900 999.9900 -.0278 -.1069 .3252 .5349 .4475 .1079 70 VAL 70 .3372 999.9900 -.2457 999.9900 .5258 .2058 .2119 .6351 .4588 .2929 71 LEU 71 -.5127 .8730 999.9900 999.9900 .3942 .2515 -.3376 .6247 .2238 .2083 72 PHE 72 .0900 .5589 999.9900 999.9900 .1482 .2657 -.8349 .5844 -.0070 .1093 73 LEU 73 -.4552 -1.4996 999.9900 999.9900 -1.5756 -1.1768 -.0884 .4874 .2475 -.6263 74 LYS 74 -.6747 -.8217 999.9900 .2495 .2547 -.1485 -.8756 .4267 -.1159 -.1702 75 VAL 75 .4077 999.9900 .8055 999.9900 .5258 .5797 .3744 .6030 .5078 .5433 76 ASP 76 .0771 -.5059 999.9900 999.9900 -.0689 -.1659 .0976 .5067 .3362 .0213 77 THR 77 .1314 999.9900 -.2947 999.9900 .5490 .1286 .5934 .4663 .5192 .2891 78 ASP 78 .9921 -.5059 999.9900 999.9900 -1.8780 -.4639 -.1054 .4472 .2169 -.2100 79 GLU 79 -1.7373 1.2631 999.9900 -1.0323 .6899 -.2042 -.7050 .5137 .0059 -.1680 80 LEU 80 -1.7112 .8847 999.9900 999.9900 .9565 .0433 -.2613 .5549 .2148 .0847 81 LYS 81 .6780 1.1488 999.9900 .3240 -.1497 .4650 .5903 .6547 .6279 .5100 82 SER 82 1.0911 999.9900 -.0289 999.9900 .5991 .5538 .5704 .5412 .5534 .5546 83 VAL 83 .5646 999.9900 .5873 999.9900 .5258 .5593 .5728 .6221 .6016 .5746 84 ALA 84 .8241 999.9900 999.9900 999.9900 -.0105 .4068 .5973 .6835 .6476 .5236 85 SER 85 .8651 999.9900 .3727 999.9900 -.1244 .3712 .4531 .6071 .5429 .4347 86 ASP 86 .9921 -1.1062 999.9900 999.9900 .8104 .2321 .3762 .5755 .4925 .3296 87 TRP 87 -1.3140 .9281 999.9900 999.9900 -.1614 -.1824 .4588 .5931 .5371 .1009 88 ALA 88 -1.7252 999.9900 999.9900 999.9900 .1657 -.7798 .3199 .4991 .4244 -.1851 89 ILE 89 -1.6238 .6227 999.9900 999.9900 .7362 -.0883 .3193 .6229 .4964 .1354 90 GLN 90 -1.4152 -.4838 999.9900 1.3059 .9038 .0777 .3909 .6246 .5272 .2210 91 ALA 91 -.8393 999.9900 999.9900 999.9900 -.5679 -.7036 -.1122 .5907 .2978 -.2322 92 MET 92 -.8637 .6585 999.9900 .9587 -1.9874 -.3085 .4584 .1426 .2742 -.1055 93 PRO 93 -.1223 999.9900 999.9900 999.9900 .2989 .0883 -1.1530 .6045 -.1278 -.0930 94 THR 94 .4874 999.9900 .2916 999.9900 .5490 .4427 -1.1951 .5319 -.1877 .1330 95 PHE 95 -.2457 -.4798 999.9900 999.9900 .4513 -.0914 -2.4926 .2239 -.9080 -.5086 96 MET 96 -.3206 .5321 999.9900 .9587 -.3043 .2165 -1.8074 .4125 -.5125 -.0882 97 PHE 97 -.2255 .5510 999.9900 999.9900 .2172 .1809 -2.7161 .4021 -.8972 -.3543 98 LEU 98 -1.2966 -2.5464 999.9900 999.9900 -.1229 -1.3220 -1.5439 -.0429 -.6683 -1.1105 99 LYS 99 -.6960 .7020 999.9900 1.3578 .0060 .5455 -.2771 .3803 .1064 .4044 100 GLU 100 -1.4621 1.1195 999.9900 -1.0323 .5923 -.1957 .5661 .5344 .5476 .0530 101 GLY 101 .8709 999.9900 999.9900 999.9900 -.8367 .0171 .4117 .6091 .5214 .2638 102 LYS 102 -.2858 .0632 999.9900 .7677 .5850 .3795 .5245 .6353 .5891 .4368 103 ILE 103 -.8951 .8778 999.9900 999.9900 .3195 .1008 .1756 .6705 .4643 .2297 104 LEU 104 -2.5767 .5236 999.9900 999.9900 -1.3910 -1.1480 -.8318 .5069 -.0509 -.7538 105 ASP 105 -.6293 -1.0518 999.9900 999.9900 -.3226 -.6679 -.6263 .5443 .0565 -.4172 106 LYS 106 -.2345 -1.9682 999.9900 1.1993 .5062 .1404 -.4748 .3465 .0043 .0820 107 VAL 107 .3758 999.9900 -.2457 999.9900 .8778 .3360 .4488 .5223 .4917 .3958 108 VAL 108 .4077 999.9900 .3968 999.9900 .6734 .4926 .5106 .7003 .6213 .5377 109 GLY 109 -1.3427 999.9900 999.9900 999.9900 -1.2432 -1.2929 .1901 .4735 .3476 -.4806 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -3.1661 -2.3080 -.3844 .3909 .0679 -1.1524 111 LYS 111 -.2799 1.1776 999.9900 -.0397 -1.6664 -.1696 -1.7874 -.1508 -.8327 -.3981 112 LYS 112 .9480 .8596 999.9900 .6906 -.8987 .4580 .1979 .4464 .3428 .4192 113 ASP 113 .6354 -.4551 999.9900 999.9900 .5431 .2411 .1757 .0234 .0868 .1845 114 GLU 114 1.0761 -.2670 999.9900 -1.0323 .7127 .1223 -.4432 -.7926 -.6470 -.1244 115 LEU 115 .2355 .3099 999.9900 999.9900 .2381 .2612 .3390 .6359 .5122 .3517 116 GLN 116 1.2265 1.1250 999.9900 1.3059 .7486 1.1015 .5164 .6129 .5727 .9225 117 SER 117 1.0911 999.9900 -.7153 999.9900 .3425 .2394 .3686 .6219 .5163 .3417 118 THR 118 .7717 999.9900 .4804 999.9900 -.1184 .3779 .1915 .4759 .3574 .3602 119 ILE 119 1.0067 .2838 999.9900 999.9900 .1689 .4864 .6760 .5683 .6132 .5407 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.2694 .2653 .6696 .6367 .6504 .4592 121 LYS 121 1.2214 .7114 999.9900 .8769 .8827 .9139 .2553 .3615 .3173 .7409 122 HIS 122 -.0384 .5385 999.9900 999.9900 -.6493 -.0498 .5385 .5075 .5204 .1793 123 LEU 123 -.5279 -2.7185 999.9900 999.9900 .8331 -.8044 -1.3839 -.8403 -1.0668 -.9275 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .5514 .4330 .4837 .4922 Means: -.1631 -.0012 -.0074 .3879 .1227 .0325 -.0293 .4630 .2573 .1044 2.00 refined_13