1 MET 1 999.9900 -1.7864 999.9900 .9587 .1873 -.2135 .4023 .5533 .4847 .0630 2 GLY 2 -1.6434 999.9900 999.9900 999.9900 -.5578 -1.1006 .2017 .5268 .3823 -.3682 3 HIS 3 -.8643 -.9211 999.9900 999.9900 .3381 -.4824 .0856 .4816 .3166 -.1760 4 HIS 4 -.1922 -1.1713 999.9900 999.9900 -.6493 -.6709 .4429 .3751 .4034 -.2390 5 HIS 5 .0195 .8055 999.9900 999.9900 -1.6368 -.2706 .3755 -.0676 .1170 -.1008 6 HIS 6 -.7145 -.8163 999.9900 999.9900 -1.6368 -1.0559 .0524 .2105 .1446 -.5809 7 HIS 7 -1.1973 .5883 999.9900 999.9900 -1.6368 -.7486 -.3379 .5224 .1639 -.4123 8 HIS 8 -.4783 .9162 999.9900 999.9900 .7352 .3911 .2345 .3587 .3070 .3533 9 LEU 9 -2.1150 .8730 999.9900 999.9900 .9565 -.0952 .5329 .5317 .5322 .1558 10 GLU 10 -3.2255 1.1195 999.9900 .3501 .7127 -.2608 .5625 .1233 .3063 -.0596 11 MET 11 -.9371 -.2135 999.9900 .9587 .5203 .0821 .3678 .5970 .5015 .2155 12 ALA 12 -1.8806 999.9900 999.9900 999.9900 .6227 -.6289 .3010 .6731 .5181 -.0709 13 SER 13 -.2454 999.9900 -.0289 999.9900 -.0193 -.0978 .3492 .6070 .4996 .1325 14 GLU 14 -.8477 -.7859 999.9900 -1.0323 -.6780 -.8360 -.3843 .4137 .0812 -.5524 15 GLU 15 -.8591 -.8169 999.9900 -1.0323 .2491 -.6148 .4754 .3578 .4068 -.2710 16 GLY 16 .7683 999.9900 999.9900 999.9900 -.6865 .0409 .2950 .6845 .5114 .2653 17 GLN 17 -.1803 -.4838 999.9900 1.3059 .1188 .1901 -1.4839 -.0449 -.6445 -.1280 18 VAL 18 .5686 999.9900 .5873 999.9900 .6959 .6173 .3299 .1697 .2364 .4703 19 ILE 19 .2768 .6227 999.9900 999.9900 .3195 .4063 -.1520 .4793 .2163 .3093 20 ALA 20 -1.0624 999.9900 999.9900 999.9900 .8152 -.1236 .2399 .6864 .5003 .1698 21 CYS 21 .1005 999.9900 .8629 999.9900 -.0920 .2905 -.3728 .5718 .1783 .2141 22 HIS 22 -.7145 .2086 999.9900 999.9900 .7352 .0764 .5821 .6049 .5954 .2833 23 THR 23 .1631 999.9900 -.8810 999.9900 .6112 -.0356 .5240 .6016 .5692 .2038 24 VAL 24 .3707 999.9900 .5873 999.9900 .5776 .5119 .5253 .5850 .5601 .5292 25 GLU 25 .7157 .6194 999.9900 -1.0323 .3223 .1563 -.1252 .5875 .2905 .1812 26 THR 26 .7219 999.9900 .4804 999.9900 -.7236 .1596 .3448 .5140 .4435 .2675 27 TRP 27 .3500 -.3628 999.9900 999.9900 -.4740 -.1623 .3764 .1105 .2213 .0000 28 ASN 28 1.3908 -1.5725 999.9900 999.9900 .4840 .1008 .5753 .6464 .6168 .3048 29 GLU 29 1.0761 .7809 999.9900 -1.0323 .6899 .3786 .6508 .6561 .6539 .4702 30 GLN 30 1.2265 .5350 999.9900 1.3059 .9038 .9928 -.0968 .6334 .3291 .7513 31 LEU 31 .9913 .8847 999.9900 999.9900 .5787 .8182 -1.1554 .5868 -.1391 .3772 32 GLN 32 1.2265 .6816 999.9900 1.3059 .2680 .8705 .3810 .6113 .5153 .7457 33 LYS 33 1.2214 .7568 999.9900 .3240 .7872 .6827 .5781 .6029 .5925 .6564 34 ALA 34 .6496 999.9900 999.9900 999.9900 .4999 .5748 .5979 .6612 .6348 .6022 35 ASN 35 .2867 -1.2512 999.9900 999.9900 .5940 -.1235 .1056 .4617 .3134 .0394 36 GLU 36 .8604 .6046 999.9900 -1.0323 .0814 .1285 .5021 .5818 .5486 .2663 37 SER 37 .4533 999.9900 .3727 999.9900 .7151 .5137 .2618 .5893 .4528 .4784 38 LYS 38 -1.1367 .3782 999.9900 .3240 .8827 .1545 -.4537 -.0850 -.2386 .0334 39 THR 39 -.6341 999.9900 -.2947 999.9900 .6695 -.0864 -.4283 .5787 .1592 -.0218 40 LEU 40 -.1625 -1.4036 999.9900 999.9900 -.2242 -.5968 -.0007 .1521 .0884 -.3278 41 VAL 41 .3116 999.9900 -.5532 999.9900 .5776 .1120 .2942 .5765 .4589 .2414 42 VAL 42 .3758 999.9900 .3968 999.9900 -.8010 -.0095 .2444 .5646 .4312 .1561 43 VAL 43 .3372 999.9900 -.5532 999.9900 .1378 -.0261 .1789 .6644 .4621 .1530 44 ASP 44 -.0277 -.9083 999.9900 999.9900 -.5661 -.5007 .3584 .4963 .4388 -.1295 45 PHE 45 -.2560 .8160 999.9900 999.9900 -1.2178 -.2192 -.9895 .5924 -.0667 -.2110 46 THR 46 -1.0935 999.9900 -.8810 999.9900 -.1848 -.7198 -.6452 .3534 -.0627 -.4902 47 ALA 47 -.7246 999.9900 999.9900 999.9900 .4617 -.1315 -.3584 .4953 .1396 -.0315 48 SER 48 .5661 999.9900 -.7153 999.9900 -.9994 -.3829 .2583 .3541 .3142 -.1073 49 TRP 49 -1.1250 -.3018 999.9900 999.9900 .2792 -.3826 .3994 .0515 .1965 -.1393 50 CYS 50 -.0684 -2.0054 999.9900 .2382 -.6280 -.6159 .3043 .1323 .2040 -.3378 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .4101 -1.5381 -.0330 -.2329 -.1441 -.8356 52 PRO 52 .0235 999.9900 999.9900 999.9900 .4021 .2128 .0435 .4989 .3091 .2420 53 CYS 53 1.4696 -2.0054 999.9900 .2382 .4013 .0259 .1561 .4558 .3309 .1193 54 ARG 54 .6655 .8164 999.9900 .1593 .4407 .4482 .5499 .5871 .5716 .4826 55 PHE 55 .7405 .7639 999.9900 999.9900 .1482 .5509 .5372 .6497 .6028 .5679 56 ILE 56 -1.3063 -1.1818 999.9900 999.9900 .2717 -.7388 .1707 .6053 .4242 -.2881 57 ALA 57 .6648 999.9900 999.9900 999.9900 .3801 .5224 -.9283 -.4596 -.6549 -.0857 58 PRO 58 .4216 999.9900 999.9900 999.9900 .4949 .4582 .6241 .5900 .6042 .5326 59 PHE 59 1.1962 .8308 999.9900 999.9900 .7193 .9154 .5659 .6327 .6048 .7890 60 PHE 60 1.1962 .4845 999.9900 999.9900 .7193 .8000 .5447 .5557 .5511 .7001 61 ALA 61 .5364 999.9900 999.9900 999.9900 .8152 .6758 .6028 .6976 .6581 .6630 62 ASP 62 .9921 -.7325 999.9900 999.9900 -.3226 -.0210 .0496 .3952 .2512 .0764 63 LEU 63 .8786 .3419 999.9900 999.9900 .4227 .5477 -.5673 -.2457 -.3797 .1660 64 ALA 64 .5799 999.9900 999.9900 999.9900 .6390 .6095 .5237 .6503 .5975 .5982 65 LYS 65 .0670 -2.9005 999.9900 .4778 .5850 -.2586 .1826 .3063 .2547 -.1149 66 LYS 66 1.2214 1.2989 999.9900 .3546 -1.4057 .3648 .4309 .4557 .4454 .3872 67 LEU 67 -.4371 .5402 999.9900 999.9900 .7753 .2928 -.0072 .4112 .2368 .2565 68 PRO 68 -1.6386 999.9900 999.9900 999.9900 .1827 -.7279 .5931 .4439 .5061 -.1047 69 ASN 69 -2.1824 -.3237 999.9900 999.9900 .3127 -.7312 -.6622 .4064 -.0388 -.4898 70 VAL 70 .3116 999.9900 .8662 999.9900 .6734 .6171 -.0531 .5071 .2737 .4610 71 LEU 71 -.5127 -1.2835 999.9900 999.9900 .8331 -.3210 -.2327 .2725 .0620 -.1847 72 PHE 72 .0966 .1608 999.9900 999.9900 -.0075 .0833 -.8050 .5516 -.0136 -.0007 73 LEU 73 -.5178 .6031 999.9900 999.9900 .7753 .2869 -.2649 .5713 .2229 .2334 74 LYS 74 -.6747 .5334 999.9900 .2495 -.4892 -.0263 -.7897 .5588 -.0031 -.0518 75 VAL 75 .4077 999.9900 .1416 999.9900 -.2503 .0997 -.2460 .6577 .2812 .1421 76 ASP 76 -.1054 -1.1062 999.9900 999.9900 .2216 -.3300 -.8525 .5496 -.0346 -.2586 77 THR 77 -.3004 999.9900 -.2947 999.9900 -.2561 -.2837 .4429 .3496 .3885 -.0118 78 ASP 78 .2706 -.5889 999.9900 999.9900 -1.8780 -.7321 .4481 .2961 .3594 -.2904 79 GLU 79 -2.5676 .3905 999.9900 .3501 .1264 -.4251 .2397 .3087 .2800 -.1920 80 LEU 80 -2.2364 .8847 999.9900 999.9900 .2713 -.3601 -.7008 .3808 -.0699 -.2801 81 LYS 81 .6780 -.4196 999.9900 1.4087 .2547 .6661 .5995 .3124 .4320 .6061 82 SER 82 .8651 999.9900 -.7153 999.9900 .1994 .1164 .5932 .6323 .6160 .3149 83 VAL 83 1.0462 999.9900 .7395 999.9900 -.2503 .5118 .6692 .5875 .6215 .5584 84 ALA 84 .9879 999.9900 999.9900 999.9900 .3365 .6622 .3702 .6604 .5395 .5888 85 SER 85 .8651 999.9900 -.0289 999.9900 -.5437 .0975 .4291 .6698 .5695 .2783 86 ASP 86 .9921 -.7325 999.9900 999.9900 -.1266 .0443 .6216 .6984 .6664 .2906 87 TRP 87 -.9742 .5766 999.9900 999.9900 .4467 .0164 .6983 .5928 .6368 .2680 88 ALA 88 -3.0686 999.9900 999.9900 999.9900 -.4068 -1.7377 -.0435 -.1112 -.0830 -.9075 89 ILE 89 -1.5964 -.0414 999.9900 999.9900 .3195 -.4394 -.6917 .4085 -.0499 -.3203 90 GLN 90 -.3431 .6816 999.9900 1.3059 .1188 .4408 -.0364 .6246 .3492 .3919 91 ALA 91 -.7637 999.9900 999.9900 999.9900 .2428 -.2605 .0098 .6607 .3895 .0374 92 MET 92 -.3657 .6585 999.9900 2.2863 -1.9874 .1479 .6063 .3145 .4361 .2521 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 .1187 -1.2904 -.4227 .6632 .2107 -.5851 94 THR 94 .4874 999.9900 .2916 999.9900 .9813 .5868 -.5444 .6139 .1313 .3659 95 PHE 95 -.2457 .8396 999.9900 999.9900 .4513 .3484 -1.3185 .4772 -.2710 .0408 96 MET 96 -.3206 -.1672 999.9900 .9587 -1.9874 -.3791 -1.3092 .5982 -.1966 -.3713 97 PHE 97 -.2255 .1357 999.9900 999.9900 -.0075 -.0324 -1.2705 .4160 -.2867 -.1903 98 LEU 98 -1.1512 -2.5464 999.9900 999.9900 -.0308 -1.2428 -.7637 .1705 -.2188 -.8643 99 LYS 99 -.6960 .7568 999.9900 .1140 -.4103 -.0243 -.0698 .4735 .2471 .0403 100 GLU 100 -1.4945 .5971 999.9900 -1.0323 .2101 -.4299 .5719 .3898 .4657 -.1263 101 GLY 101 .8709 999.9900 999.9900 999.9900 -.1733 .3488 .5020 .6291 .5726 .4572 102 LYS 102 -.3543 -.2695 999.9900 .9771 .2547 .3170 .5238 .6360 .5892 .3921 103 ILE 103 -.8418 .9074 999.9900 999.9900 .4912 .1856 .4319 .6551 .5621 .3288 104 LEU 104 -3.3085 .5236 999.9900 999.9900 -2.5031 -1.7626 .0836 .6722 .4269 -.9064 105 ASP 105 -.6293 -2.4630 999.9900 999.9900 .5431 -.8497 .2904 .5510 .4424 -.3416 106 LYS 106 -.2455 -1.9682 999.9900 .1731 .7872 -.2161 -.0104 .4215 .2415 -.0956 107 VAL 107 .4158 999.9900 .5873 999.9900 .5258 .5097 .3010 .5645 .4547 .4789 108 VAL 108 .4158 999.9900 -.0276 999.9900 .6959 .3614 .1205 .6232 .4137 .3656 109 GLY 109 -.8286 999.9900 999.9900 999.9900 .8277 -.0005 .0100 .6318 .3555 .1602 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 -.1129 -.8171 -.7036 .4731 -.0172 -.4662 111 LYS 111 -.9887 -.2831 999.9900 -.4035 -.6710 -.5500 -.4356 .2097 -.0592 -.4251 112 LYS 112 1.0838 .8340 999.9900 .4996 .6805 .7195 .3948 .6299 .5319 .6603 113 ASP 113 .6354 -1.1062 999.9900 999.9900 -1.1781 -.5496 .6783 .6271 .6484 -.0687 114 GLU 114 .8733 -.6255 999.9900 -1.0323 .2101 -.1436 .5736 .6823 .6370 .1136 115 LEU 115 .9913 .3099 999.9900 999.9900 .5293 .6102 .1707 .4882 .3559 .4979 116 GLN 116 .7451 1.2376 999.9900 1.3059 -.0576 .8077 .4073 .6199 .5313 .7097 117 SER 117 1.0911 999.9900 -.0289 999.9900 .6705 .5776 .3583 .6084 .5042 .5399 118 THR 118 .7717 999.9900 .9776 999.9900 -.6102 .3797 .3770 .5086 .4538 .4049 119 ILE 119 1.0067 .8778 999.9900 999.9900 .4912 .7919 .5831 .6347 .6132 .7187 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.2278 .2862 .6906 .6583 .6717 .4803 121 LYS 121 .9451 .8340 999.9900 .1140 .7872 .5589 -.0414 .2137 .1074 .4238 122 HIS 122 .1567 1.1349 999.9900 999.9900 -.3908 .3003 .4306 .6384 .5518 .3940 123 LEU 123 -1.4828 -1.2835 999.9900 999.9900 .5293 -.7457 .1904 .4126 .3200 -.3268 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .1637 .3479 .2690 .2558 Means: -.1558 -.0908 .0787 .3301 .0826 .0029 .0930 .4697 .3123 .1107 2.00 refined_13