1 MET 1 999.9900 -.2135 999.9900 .9587 .8447 .5300 .4829 .5916 .5422 .5329 2 GLY 2 -3.4864 999.9900 999.9900 999.9900 .5943 -1.4461 .5531 .6704 .6183 -.4171 3 HIS 3 -.3228 -.1263 999.9900 999.9900 .6686 .0732 .3805 .6192 .5197 .2438 4 HIS 4 -2.1861 .2086 999.9900 999.9900 .5967 -.4603 .6294 .5688 .5940 -.0365 5 HIS 5 -3.0884 -1.1713 999.9900 999.9900 -1.6368 -1.9655 .5201 -.7138 -.1997 -1.2180 6 HIS 6 -3.0884 1.0771 999.9900 999.9900 .3381 -.5577 .2431 .1729 .2021 -.2514 7 HIS 7 -.4447 -1.0384 999.9900 999.9900 .2322 -.4170 .3852 .6150 .5192 -.0501 8 HIS 8 -.2950 -.2881 999.9900 999.9900 -.6493 -.4108 -.2832 .3108 .0633 -.2409 9 LEU 9 -.0792 .8730 999.9900 999.9900 -1.0998 -.1020 .2780 .5715 .4492 .1087 10 GLU 10 -.9870 -.8169 999.9900 -1.0323 .2101 -.6565 -.3671 .3482 .0501 -.4408 11 MET 11 -.3657 .8879 999.9900 2.6340 .7725 .9822 .1950 .6703 .4722 .7990 12 ALA 12 -1.0797 999.9900 999.9900 999.9900 .4419 -.3189 -.3509 .6559 .2364 -.0832 13 SER 13 -3.7598 999.9900 -.7153 999.9900 -2.5979 -2.3577 .5582 .1466 .3181 -1.2736 14 GLU 14 -3.2255 -.6497 999.9900 -1.0323 -2.5035 -1.8528 -.0459 .4084 .2191 -1.1748 15 GLU 15 -1.3476 -1.4588 999.9900 .3501 -1.2865 -.9357 -.4841 -1.4476 -1.0462 -.9458 16 GLY 16 .1996 999.9900 999.9900 999.9900 .7039 .4518 .2398 .6858 .4876 .4573 17 GLN 17 -.3854 -.0698 999.9900 1.3059 -.0576 .1982 -.8719 .1351 -.2845 .0094 18 VAL 18 -.3909 999.9900 -1.0788 999.9900 .6959 -.2579 .1475 -.2554 -.0875 -.1763 19 ILE 19 -.3198 -2.2551 999.9900 999.9900 .4912 -.6946 -.0261 -.1169 -.0791 -.4453 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 -.0775 -.7637 -.0581 .6606 .3611 -.2312 21 CYS 21 .2247 999.9900 .8629 999.9900 .4013 .4963 -1.0358 .6436 -.0562 .2193 22 HIS 22 -.4447 .8055 999.9900 999.9900 -.1902 .0569 .3713 .5866 .4969 .2257 23 THR 23 .0643 999.9900 .0483 999.9900 .7246 .2790 .4857 .6230 .5658 .3892 24 VAL 24 .3707 999.9900 .7395 999.9900 .6734 .5945 .5807 .6695 .6325 .6067 25 GLU 25 .7157 -.4584 999.9900 -1.0323 1.0761 .0753 .6690 .6129 .6363 .2638 26 THR 26 .9379 999.9900 1.0667 999.9900 .4476 .8174 .5965 .5842 .5894 .7266 27 TRP 27 .3500 .3450 999.9900 999.9900 -.1614 .1778 .1605 .2053 .1866 .1799 28 ASN 28 1.1272 .2165 999.9900 999.9900 .5588 .6342 .6402 .4821 .5480 .6050 29 GLU 29 .7157 -.4584 999.9900 -1.0323 -.1261 -.2253 .6413 .4593 .5352 .0332 30 GLN 30 .9013 .4956 999.9900 1.3059 .5636 .8166 -.7518 .4108 -.0736 .4876 31 LEU 31 .9913 .8847 999.9900 999.9900 .3942 .7567 -.9526 .6783 -.0012 .3992 32 GLN 32 1.2265 .6816 999.9900 1.3059 .1188 .8332 .5910 .5360 .5589 .7433 33 LYS 33 1.0838 .8340 999.9900 .9587 -.1497 .7371 .3520 .5397 .4615 .6539 34 ALA 34 .9879 999.9900 999.9900 999.9900 -.0434 .4722 .4794 .6851 .5994 .5272 35 ASN 35 .2867 .3778 999.9900 999.9900 .5588 .4078 .3084 .5130 .4278 .4090 36 GLU 36 .4426 -1.1891 999.9900 -1.0323 .5112 -.3169 .5381 .1341 .3024 -.0992 37 SER 37 -.3100 999.9900 -.7153 999.9900 .5740 -.1504 .0987 .6567 .4242 .0608 38 LYS 38 -1.0228 .7114 999.9900 .1140 -.1497 -.0466 -.1797 .0123 -.0677 -.0572 39 THR 39 -.6341 999.9900 -.2947 999.9900 .3342 -.1982 -.9385 .5475 -.0717 -.1971 40 LEU 40 -.1479 -1.4036 999.9900 999.9900 -.4635 -.6717 .1253 -.0296 .0349 -.3839 41 VAL 41 .3116 999.9900 -1.0788 999.9900 .2505 -.1722 .1582 .5644 .3951 .0412 42 VAL 42 .5686 999.9900 .5873 999.9900 -.8010 .1183 .3405 .5777 .4789 .2546 43 VAL 43 .4158 999.9900 -.2457 999.9900 -.2503 -.0267 .1408 .4842 .3411 .1090 44 ASP 44 -.0565 -1.4542 999.9900 999.9900 -2.9873 -1.4993 -.2885 .3584 .0888 -.8856 45 PHE 45 -.2255 .9147 999.9900 999.9900 .0736 .2543 -1.6809 .3701 -.4845 -.1096 46 THR 46 -1.0935 999.9900 -.2947 999.9900 .0022 -.4620 -.4405 .4294 .0669 -.2794 47 ALA 47 -1.3571 999.9900 999.9900 999.9900 .6390 -.3590 -.1492 .6082 .2926 -.0647 48 SER 48 .6370 999.9900 .8786 999.9900 .6235 .7131 .5648 .5077 .5315 .6424 49 TRP 49 -.6038 -2.6463 999.9900 999.9900 .4467 -.9345 .1188 .5730 .3837 -.4223 50 CYS 50 -.0229 -1.0630 999.9900 .2382 .4013 -.1116 .5889 .4955 .5344 .1063 51 GLY 51 -1.0419 999.9900 999.9900 999.9900 .8277 -.1071 .0144 -.0220 -.0058 -.0555 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6931 .6551 .2254 .3141 .2772 .4624 53 CYS 53 .8160 -2.0054 999.9900 .2382 -.6280 -.3948 .2600 .4433 .3669 -.1460 54 ARG 54 .8354 .7078 999.9900 1.0856 .3956 .8220 .6584 .5953 .6216 .7662 55 PHE 55 .0766 .7639 999.9900 999.9900 -.9498 -.0365 .2513 .4262 .3533 .1136 56 ILE 56 -1.4952 -1.0280 999.9900 999.9900 .5300 -.6644 .4138 .5759 .5084 -.2007 57 ALA 57 .6648 999.9900 999.9900 999.9900 .0212 .3430 -.7649 -.2664 -.4741 -.0863 58 PRO 58 .4698 999.9900 999.9900 999.9900 .8563 .6630 .6525 .5288 .5803 .6268 59 PHE 59 .6090 -.6308 999.9900 999.9900 .1482 .0421 .6148 .6139 .6143 .2710 60 PHE 60 .7405 .4845 999.9900 999.9900 .0736 .4329 .6317 .5887 .6067 .5038 61 ALA 61 .3573 999.9900 999.9900 999.9900 -.4068 -.0247 .6118 .6746 .6484 .3092 62 ASP 62 .6354 -.2599 999.9900 999.9900 .1337 .1697 -.3001 .4104 .1143 .1239 63 LEU 63 .8786 -2.3037 999.9900 999.9900 .7348 -.2301 .5578 -.0348 .2121 -.0335 64 ALA 64 .8241 999.9900 999.9900 999.9900 .8018 .8129 .5876 .5103 .5425 .6809 65 LYS 65 -.0957 -.0337 999.9900 .5131 -.4103 .0973 .5932 .0337 .2668 .1591 66 LYS 66 -.0075 1.1488 999.9900 .1731 .2547 .3484 .4927 .5162 .5064 .3930 67 LEU 67 -1.5748 .9108 999.9900 999.9900 -.2242 -.2961 .3236 .5300 .4440 -.0069 68 PRO 68 -.1156 999.9900 999.9900 999.9900 -.0243 -.0700 .3868 .6327 .5302 .2199 69 ASN 69 .3369 .1037 999.9900 999.9900 -.0278 .1376 .2172 .5834 .4308 .2427 70 VAL 70 .3372 999.9900 .8055 999.9900 .1378 .4268 .0196 .6569 .3913 .3914 71 LEU 71 -.1775 .5315 999.9900 999.9900 .7753 .3764 -.1906 .5687 .2523 .3015 72 PHE 72 .0966 .5589 999.9900 999.9900 .0736 .2430 -.7500 .5781 .0247 .1114 73 LEU 73 -.6392 .6031 999.9900 999.9900 -.3368 -.1243 -.2168 .4613 .1788 -.0257 74 LYS 74 -.9887 -1.6955 999.9900 -.0397 .7669 -.3994 -.0438 -.4409 -.2754 -.3545 75 VAL 75 .4158 999.9900 .3968 999.9900 .6503 .4876 .0923 .5989 .3878 .4308 76 ASP 76 -.5526 -.5059 999.9900 999.9900 -.0689 -.3758 .0930 .6785 .4345 -.0712 77 THR 77 .1314 999.9900 .2916 999.9900 .1092 .1774 .4890 .1927 .3162 .2428 78 ASP 78 .2633 -1.1062 999.9900 999.9900 .1337 -.2364 -.8998 .0230 -.3615 -.3172 79 GLU 79 -2.5676 -.3559 999.9900 -1.0323 -2.5035 -1.6148 -.4404 .3127 -.0011 -1.0978 80 LEU 80 -1.6816 .5315 999.9900 999.9900 -1.8015 -.9839 -.7542 -.0607 -.3496 -.7533 81 LYS 81 .6780 .8596 999.9900 -.4035 -1.4057 -.1350 .4612 .1781 .2961 -.0051 82 SER 82 1.0911 999.9900 .3727 999.9900 .7576 .7405 .4011 .5620 .4950 .6369 83 VAL 83 .5660 999.9900 .3968 999.9900 .7394 .5674 .6311 .5949 .6100 .5856 84 ALA 84 .5799 999.9900 999.9900 999.9900 .6390 .6095 .3712 .6710 .5461 .5653 85 SER 85 .8760 999.9900 .8786 999.9900 .0747 .6098 .4642 .6447 .5695 .5876 86 ASP 86 1.3227 -.2599 999.9900 999.9900 .2628 .4419 .5207 .6397 .5901 .4972 87 TRP 87 -1.1250 1.0005 999.9900 999.9900 .2792 .0515 .6049 .5325 .5627 .2584 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 .3365 -1.5640 .2996 .1932 .2375 -.6588 89 ILE 89 -1.2350 .6227 999.9900 999.9900 .5300 -.0274 -.0459 .5193 .2838 .0782 90 GLN 90 -.6030 -.9749 999.9900 1.3059 .7055 .1084 .1367 .5802 .3954 .1917 91 ALA 91 -1.0373 999.9900 999.9900 999.9900 .6708 -.1833 -.3674 .6761 .2413 -.0145 92 MET 92 -.3657 .6585 999.9900 .9587 -1.9874 -.1840 .5984 .1791 .3538 .0069 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 -.1050 -.5993 -.3757 .5969 .1917 -.2444 94 THR 94 .4874 999.9900 .7650 999.9900 .8957 .7160 -1.0973 .6404 -.0837 .3382 95 PHE 95 -.0803 .3647 999.9900 999.9900 -.5721 -.0959 -3.0529 .1300 -1.1962 -.6421 96 MET 96 -.8637 .0433 999.9900 .9587 -1.9874 -.4623 -1.1165 -.7915 -.9270 -.6262 97 PHE 97 -.0803 .1608 999.9900 999.9900 .7193 .2666 -1.3673 .1841 -.4624 -.0767 98 LEU 98 -.7230 -1.9980 999.9900 999.9900 .1315 -.8632 -1.0209 .2040 -.3064 -.6813 99 LYS 99 -.6960 .7568 999.9900 .6133 -.5755 .1424 -.0318 .4710 .2615 .1644 100 GLU 100 -1.5287 .5971 999.9900 -1.0323 .6899 -.3185 .5025 .4328 .4618 -.0565 101 GLY 101 .9055 999.9900 999.9900 999.9900 -1.2432 -.1688 .5392 .5429 .5413 .1861 102 LYS 102 -.2858 .8340 999.9900 1.0822 .5850 .6595 .1551 .4933 .3524 .5637 103 ILE 103 -.4584 -3.0500 999.9900 999.9900 .2717 -1.0789 -.1703 -.0795 -.1173 -.6973 104 LEU 104 -1.4020 .5236 999.9900 999.9900 -2.5031 -1.1272 -.2493 .4482 .1576 -.6365 105 ASP 105 -.6293 -1.2611 999.9900 999.9900 -.5661 -.8189 -1.3481 .4003 -.3282 -.6809 106 LYS 106 -.3099 .0465 999.9900 .2495 .8827 .2237 -.1883 .1655 .0181 .1565 107 VAL 107 .3894 999.9900 .5873 999.9900 .8960 .6242 .1243 .6718 .4436 .5338 108 VAL 108 .3116 999.9900 -1.0788 999.9900 .4989 -.0894 .1626 .5448 .3855 .0878 109 GLY 109 -1.0990 999.9900 999.9900 999.9900 -.2133 -.6562 .3636 .6124 .5018 -.0841 110 ALA 110 -1.4499 999.9900 999.9900 999.9900 -1.3426 -1.3962 -.1144 .5689 .2842 -.5845 111 LYS 111 -.4529 1.2989 999.9900 .9587 .1791 .5885 -.0908 .4466 .2227 .4712 112 LYS 112 .9451 .4325 999.9900 .3546 .5850 .5344 .6067 .5917 .5979 .5529 113 ASP 113 1.0815 -.7868 999.9900 999.9900 .0868 .1271 .5658 .6630 .6225 .3220 114 GLU 114 .6833 .4305 999.9900 1.1588 .3899 .6656 .3995 .6780 .5620 .6233 115 LEU 115 .9913 .3099 999.9900 999.9900 -.5333 .2559 .0665 .5699 .3601 .2808 116 GLN 116 1.0064 .4660 999.9900 1.3059 .2680 .7616 .3502 .6742 .5392 .6785 117 SER 117 .8760 999.9900 -.7153 999.9900 .5740 .2449 .5418 .6476 .6036 .3848 118 THR 118 .7717 999.9900 .7650 999.9900 -.0562 .4935 .4505 .5781 .5250 .5018 119 ILE 119 1.0115 .6227 999.9900 999.9900 .8537 .8293 .5873 .5841 .5854 .7319 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.2694 .2653 .6657 .6811 .6747 .4694 121 LYS 121 .9451 .8596 999.9900 .8261 .1791 .7272 .2154 .3051 .2677 .5938 122 HIS 122 1.0849 .5385 999.9900 999.9900 .4328 .6854 .4514 .5634 .5167 .6142 123 LEU 123 -2.4740 -2.7185 999.9900 999.9900 .6258 -1.5222 -.5079 .1401 -.1299 -.9869 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 -.1383 .2082 .0597 .0350 Means: -.2094 -.1365 .1344 .4298 .0232 -.0263 .0632 .4073 .2635 .0753 2.00 refined_16