1 MET 1 999.9900 -.2135 999.9900 .9587 .6113 .4522 .1049 .6446 .3993 .4212 2 GLY 2 -2.2927 999.9900 999.9900 999.9900 -.0631 -1.1779 .0451 .6038 .3555 -.4267 3 HIS 3 -3.0884 .2436 999.9900 999.9900 .6686 -.7254 -.1685 .2822 .0944 -.4125 4 HIS 4 -.5132 .3722 999.9900 999.9900 .2322 .0304 .0581 .5766 .3606 .1452 5 HIS 5 .0561 .2436 999.9900 999.9900 .5967 .2988 -.1641 .5474 .2509 .2559 6 HIS 6 -.2167 .4861 999.9900 999.9900 .2322 .1672 .2887 .5789 .4580 .2738 7 HIS 7 -.0187 -.0777 999.9900 999.9900 .7352 .2129 .4440 .6444 .5609 .3455 8 HIS 8 -.4783 -.4813 999.9900 999.9900 -.1902 -.3833 -.7570 .5703 .0173 -.2673 9 LEU 9 -.0411 .8710 999.9900 999.9900 .6708 .5002 -.0810 .4633 .2365 .3766 10 GLU 10 -.3435 -.6497 999.9900 -1.0323 -.1261 -.5379 -.6182 .2413 -.1168 -.4214 11 MET 11 -2.6662 .8879 999.9900 .9587 .9122 .0231 -.7879 .4805 -.0480 -.0358 12 ALA 12 -1.2411 999.9900 999.9900 999.9900 .3365 -.4523 -.7233 .6284 .0652 -.2499 13 SER 13 -2.4175 999.9900 -.7153 999.9900 -.8619 -1.3316 -.0763 .0301 -.0142 -.8082 14 GLU 14 -2.1524 -.6022 999.9900 -1.0323 -1.8950 -1.4205 -.1537 -.3149 -.2477 -1.0251 15 GLU 15 -1.8465 -.1645 999.9900 .3501 .3899 -.3178 .1736 .2103 .1950 -.1479 16 GLY 16 .9290 999.9900 999.9900 999.9900 .7185 .8238 .3055 .6987 .5239 .6629 17 GLN 17 -.3535 -1.9601 999.9900 1.3059 .1963 -.2028 -2.6234 .2730 -.9338 -.5269 18 VAL 18 .4158 999.9900 .3968 999.9900 .8778 .5635 .3975 .4143 .4073 .5004 19 ILE 19 -.9523 -2.2551 999.9900 999.9900 1.0081 -.7331 -.4227 .4354 .0779 -.4373 20 ALA 20 -1.8806 999.9900 999.9900 999.9900 .5367 -.6719 -.5334 .5799 .1161 -.3243 21 CYS 21 -.0684 999.9900 .8629 999.9900 .0994 .2980 -1.8051 .6419 -.3777 -.0538 22 HIS 22 -.4783 .8055 999.9900 999.9900 .9611 .4294 .3491 .4267 .3944 .4128 23 THR 23 .0643 999.9900 -.2947 999.9900 .6112 .1269 .0137 .5851 .3470 .1959 24 VAL 24 -.2793 999.9900 -.2457 999.9900 .2505 -.0915 .6066 .5300 .5619 .1724 25 GLU 25 .7157 .6687 999.9900 -1.0323 .6424 .2486 -.2095 .0629 -.0506 .1413 26 THR 26 .9379 999.9900 .9776 999.9900 .1092 .6749 .6042 .5924 .5973 .6443 27 TRP 27 .3500 .6993 999.9900 999.9900 .4467 .4987 .5549 .4887 .5163 .5079 28 ASN 28 1.3908 .1235 999.9900 999.9900 .6279 .7141 .5041 .4475 .4711 .6188 29 GLU 29 .7157 .7809 999.9900 -1.0323 -.6780 -.0534 .6168 .2844 .4229 .1146 30 GLN 30 .9013 .1466 999.9900 1.3059 .1963 .6375 -.6899 .5814 .0517 .4069 31 LEU 31 .6296 .8847 999.9900 999.9900 .4227 .6457 -1.2101 .6397 -.1311 .2733 32 GLN 32 1.2265 .6816 999.9900 1.3059 .3348 .8872 .5451 .5889 .5706 .7805 33 LYS 33 1.0838 .8596 999.9900 1.1899 -.1497 .8347 .6356 .6095 .6203 .7741 34 ALA 34 .6496 999.9900 999.9900 999.9900 .2428 .4462 .3304 .6915 .5410 .4786 35 ASN 35 1.1272 -1.2512 999.9900 999.9900 -.0996 -.0745 .2335 .3531 .3033 .0726 36 GLU 36 .8604 .6046 999.9900 -1.0323 -.6780 -.0613 .2515 .2028 .2231 .0348 37 SER 37 -.3643 999.9900 -.7153 999.9900 -.3810 -.4869 .3849 .5181 .4626 -.1115 38 LYS 38 -1.2247 1.1776 999.9900 1.3578 .6340 .6605 -1.0682 .2709 -.2870 .3579 39 THR 39 -.1996 999.9900 -.2947 999.9900 .3342 -.0534 -2.7794 .5395 -.8434 -.4800 40 LEU 40 -.1479 -1.0719 999.9900 999.9900 -.4635 -.5611 -.0574 .0869 .0268 -.3308 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .5521 -.0717 .0467 .5648 .3489 .0793 42 VAL 42 .5686 999.9900 .5873 999.9900 -.0367 .3731 .0496 .5956 .3681 .3529 43 VAL 43 .4158 999.9900 .5873 999.9900 -.0858 .3058 .1279 .6664 .4420 .3423 44 ASP 44 -.1930 -1.1348 999.9900 999.9900 -.4783 -.6020 .1959 .3337 .2763 -.2553 45 PHE 45 -.2560 .8396 999.9900 999.9900 -1.5955 -.3373 -.5550 .5917 .1139 -.1950 46 THR 46 .2328 999.9900 -.2947 999.9900 .1092 .0158 .3703 .3241 .3433 .1483 47 ALA 47 -.9903 999.9900 999.9900 999.9900 -1.3426 -1.1664 -.2268 .4599 .1738 -.5249 48 SER 48 .7489 999.9900 .3727 999.9900 -.7427 .1263 .3306 .5130 .4370 .2445 49 TRP 49 -1.1250 -.3018 999.9900 999.9900 .2792 -.3826 .4333 .2711 .3387 -.0887 50 CYS 50 .1379 -.9113 999.9900 .2382 .2612 -.0685 .5841 -.0827 .1952 .0379 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .8897 -.0761 .3368 -.0518 .1209 .0332 52 PRO 52 .6171 999.9900 999.9900 999.9900 .7944 .7058 .5904 .5640 .5750 .6415 53 CYS 53 1.3086 -.9113 999.9900 .2382 .5249 .2901 .5523 .5807 .5689 .3822 54 ARG 54 .1485 .8164 999.9900 .1593 .3956 .3358 .4980 .5689 .5394 .3923 55 PHE 55 -.3097 .7639 999.9900 999.9900 .5495 .3346 .4280 .6341 .5482 .4132 56 ILE 56 -1.3445 -1.0280 999.9900 999.9900 .5300 -.6142 .0812 .5260 .3406 -.2471 57 ALA 57 .7636 999.9900 999.9900 999.9900 .4999 .6318 -.2610 -.2528 -.2562 .1874 58 PRO 58 .6171 999.9900 999.9900 999.9900 .7944 .7058 .5093 .4768 .4903 .5994 59 PHE 59 .8041 -.1118 999.9900 999.9900 .5495 .4139 .4685 .5551 .5190 .4531 60 PHE 60 .7405 .5902 999.9900 999.9900 -.0075 .4411 .5017 .2216 .3383 .4093 61 ALA 61 .5364 999.9900 999.9900 999.9900 .4419 .4892 .6723 .6717 .6720 .5806 62 ASP 62 .9343 -1.7105 999.9900 999.9900 -1.5875 -.7879 -.0157 .4794 .2731 -.3800 63 LEU 63 1.1349 -2.7185 999.9900 999.9900 -.1723 -.5853 .2596 .4273 .3574 -.2138 64 ALA 64 .8001 999.9900 999.9900 999.9900 -.4068 .1966 -.4596 .4908 .0948 .1061 65 LYS 65 .3654 -.4196 999.9900 -.0397 .4783 .0689 .2978 -.3414 -.0751 .0430 66 LYS 66 .0419 -2.9005 999.9900 -.0770 .2547 -.5516 .1847 .4030 .3121 -.3100 67 LEU 67 -1.5047 .9108 999.9900 999.9900 -1.0998 -.5646 .2650 .6004 .4606 -.1657 68 PRO 68 -.8433 999.9900 999.9900 999.9900 -1.0436 -.9435 .6047 .4659 .5237 -.2041 69 ASN 69 .5247 -1.5725 999.9900 999.9900 .4024 -.2151 -.3038 .6184 .2341 -.0662 70 VAL 70 -.1817 999.9900 .4980 999.9900 .1378 .1514 .3471 .5004 .4365 .2603 71 LEU 71 -.2787 -1.6462 999.9900 999.9900 -.1229 -.6826 -.6374 .6212 .0968 -.4128 72 PHE 72 .1032 .5589 999.9900 999.9900 -.0962 .1886 -1.8398 .4786 -.4874 -.1591 73 LEU 73 -.3571 -1.4996 999.9900 999.9900 .2381 -.5395 -.2430 .5334 .2099 -.2656 74 LYS 74 -.6747 -.2970 999.9900 .9443 -.6710 .0492 -.5076 .2626 -.0583 .0001 75 VAL 75 .3894 999.9900 .5873 999.9900 .0545 .3437 -.8957 .6178 -.0128 .1507 76 ASP 76 -.0991 -1.1062 999.9900 999.9900 -1.8780 -1.0278 -.5542 .4813 .0498 -.6312 77 THR 77 -.3004 999.9900 -.8810 999.9900 .1092 -.3574 .4026 .3580 .3766 -.0623 78 ASP 78 .2706 -.7325 999.9900 999.9900 -.1266 -.1962 .3118 .1989 .2460 -.0155 79 GLU 79 -.9729 .4305 999.9900 -1.0323 .3899 -.2962 .1506 .3163 .2473 -.1196 80 LEU 80 -2.3066 -1.1113 999.9900 999.9900 -1.5756 -1.6645 .1981 .5084 .3791 -.8574 81 LYS 81 .9451 -1.8181 999.9900 .4411 -.1497 -.0281 -.2472 -.0158 -.1123 -.0576 82 SER 82 .2739 999.9900 -.7153 999.9900 .3425 -.0330 .5723 .5271 .5459 .2001 83 VAL 83 1.0462 999.9900 .5873 999.9900 .6025 .7453 .6643 .5463 .5955 .6893 84 ALA 84 .9879 999.9900 999.9900 999.9900 .4999 .7439 .6787 .6412 .6569 .7019 85 SER 85 1.0911 999.9900 -.7153 999.9900 -.0703 .1018 .3993 .4183 .4104 .2246 86 ASP 86 .6418 -.7325 999.9900 999.9900 -.7687 -.2865 .4032 .6329 .5372 .0353 87 TRP 87 -.7928 -.1894 999.9900 999.9900 1.1998 .0726 .4573 .4650 .4618 .2280 88 ALA 88 -2.8370 999.9900 999.9900 999.9900 .4999 -1.1685 .4742 .1972 .3126 -.4164 89 ILE 89 -.1621 -.0177 999.9900 999.9900 -.3033 -.1611 .0293 .5463 .3309 .0185 90 GLN 90 -3.1236 .6816 999.9900 1.3059 -.2736 -.3525 .5198 .3823 .4396 -.0846 91 ALA 91 -1.1448 999.9900 999.9900 999.9900 -2.5165 -1.8307 .0403 .5683 .3483 -.7632 92 MET 92 -.1902 .0266 999.9900 .9587 -1.9874 -.2981 .4750 .2601 .3496 -.0762 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .2989 -.3974 -.1053 .6308 .3241 -.0673 94 THR 94 .4874 999.9900 .4804 999.9900 -1.3910 -.1411 -.4735 .6593 .1873 -.0475 95 PHE 95 -.2457 .5589 999.9900 999.9900 .1482 .1538 -2.8688 .1861 -1.0868 -.4443 96 MET 96 -.7108 .5321 999.9900 .9587 -.8385 -.0146 -1.6440 .4115 -.4450 -.2152 97 PHE 97 -.2255 .1608 999.9900 999.9900 .1482 .0278 -2.3496 .4525 -.7150 -.3627 98 LEU 98 -1.2966 -2.5464 999.9900 999.9900 -.0758 -1.3063 -1.7628 -.0102 -.7405 -1.1384 99 LYS 99 -.6960 .4083 999.9900 .2495 -.0430 .0337 -.7671 .4170 -.0764 -.0259 100 GLU 100 -1.4945 .6231 999.9900 -1.0323 .7127 -.2978 .4355 .2964 .3544 -.0765 101 GLY 101 .8709 999.9900 999.9900 999.9900 .5069 .6889 .4514 .5601 .5118 .5973 102 LYS 102 -.3161 -2.9005 999.9900 .7184 -.2707 -.4101 .0714 .2251 .1611 -.2506 103 ILE 103 -.8418 .8778 999.9900 999.9900 -.4906 -.1515 .3066 .5282 .4358 .0760 104 LEU 104 -1.4020 .5236 999.9900 999.9900 -1.3910 -.7565 .1959 .4666 .3538 -.3214 105 ASP 105 -.7005 -2.4630 999.9900 999.9900 -2.9873 -2.0503 -1.8258 -.0790 -.8068 -1.6111 106 LYS 106 -.6145 -2.9005 999.9900 -.4035 -.4892 -.9622 -.3456 -1.5091 -1.0243 -.9523 107 VAL 107 .3116 999.9900 .7395 999.9900 .6025 .5512 .4422 .5969 .5325 .5385 108 VAL 108 .5686 999.9900 .8055 999.9900 .8778 .7506 .5802 .6734 .6346 .7011 109 GLY 109 -2.1575 999.9900 999.9900 999.9900 -.0291 -1.0933 .6021 .6374 .6217 -.2368 110 ALA 110 -1.8806 999.9900 999.9900 999.9900 -1.6579 -1.7692 -.6196 .4309 -.0068 -.9318 111 LYS 111 -.1715 1.2989 999.9900 .3546 .1791 .4032 -.5981 -.1809 -.3548 .1767 112 LYS 112 1.2214 .8596 999.9900 .3240 .8827 .7224 .3896 .5658 .4924 .6525 113 ASP 113 1.3227 -.5059 999.9900 999.9900 .6026 .4731 .4600 .6120 .5487 .4983 114 GLU 114 1.0761 -.3719 999.9900 -1.0323 .4218 .0234 .5057 .6610 .5963 .2101 115 LEU 115 .9913 .3099 999.9900 999.9900 -.7775 .1746 -.0196 .5200 .2952 .2048 116 GLN 116 1.0064 -.4358 999.9900 1.3059 .5636 .6100 .3664 .6266 .5182 .5722 117 SER 117 .8760 999.9900 -.7153 999.9900 .5215 .2274 .4032 .5955 .5154 .3362 118 THR 118 .7717 999.9900 .6346 999.9900 .2056 .5373 .3357 .5459 .4583 .4987 119 ILE 119 1.0067 .6227 999.9900 999.9900 .5300 .7198 .4593 .5119 .4900 .6261 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.1129 .3436 .5050 .6319 .5790 .4560 121 LYS 121 1.0429 .8340 999.9900 1.1681 .6340 .9694 .1941 -.0761 .0365 .7093 122 HIS 122 .2879 .5385 999.9900 999.9900 .5967 .4743 .5622 .3504 .4386 .4671 123 LEU 123 -2.1150 .8847 999.9900 999.9900 .7753 -.1517 -1.0334 .6134 -.0728 -.1750 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .1415 .4016 .2901 .2715 Means: -.1480 -.2376 .0604 .3414 .0077 -.0471 -.0581 .4151 .2174 .0412 2.00 refined_20