1 MET 1 999.9900 .8105 999.9900 1.7963 .6950 1.1006 .5317 .6289 .5848 .8925 2 GLY 2 -.9159 999.9900 999.9900 999.9900 .4101 -.2529 .3773 .6259 .5154 .1243 3 HIS 3 -.6701 .4588 999.9900 999.9900 .8552 .2146 -.1773 .5304 .2355 .1994 4 HIS 4 -3.0884 -.7214 999.9900 999.9900 -.6493 -1.4864 -.8078 .2185 -.2092 -1.0097 5 HIS 5 -.9818 .4588 999.9900 999.9900 .2322 -.0969 .5479 .3808 .4504 .1276 6 HIS 6 -.8643 -.2881 999.9900 999.9900 .3381 -.2714 -.6957 .6032 .0620 -.1814 7 HIS 7 -.5497 .4588 999.9900 999.9900 -.1902 -.0937 -.1412 .5806 .2798 .0317 8 HIS 8 -.6280 -.2312 999.9900 999.9900 .5185 -.1136 .3384 .4639 .4116 .0923 9 LEU 9 -.4979 .8730 999.9900 999.9900 -.8739 -.1663 .2426 .5879 .4440 .0663 10 GLU 10 -.9870 -1.0866 999.9900 -1.0323 -1.5390 -1.1612 -.1671 -.1283 -.1445 -.8234 11 MET 11 -.8993 -2.5481 999.9900 2.2863 .4206 -.1851 -.6150 -.3876 -.4823 -.2905 12 ALA 12 -.5406 999.9900 999.9900 999.9900 .8018 .1306 .3811 .5063 .4541 .2871 13 SER 13 -2.5541 999.9900 -.7153 999.9900 .1597 -1.0366 -.0265 .5267 .2962 -.5219 14 GLU 14 -3.2255 -.3559 999.9900 1.7325 -2.5035 -1.0881 .2478 .2644 .2575 -.6400 15 GLU 15 -3.2255 -2.1111 999.9900 -1.0323 -1.2865 -1.9139 -.0890 -.1228 -.1087 -1.3112 16 GLY 16 .7683 999.9900 999.9900 999.9900 .5069 .6376 -.5832 .4968 .0168 .2972 17 GLN 17 -.4306 -2.6982 999.9900 1.3059 .3348 -.3720 -2.3862 .2481 -.8495 -.6044 18 VAL 18 .5686 999.9900 -.5532 999.9900 -1.1891 -.3912 .2139 .4458 .3492 -.1028 19 ILE 19 -.9523 -3.0500 999.9900 999.9900 .8537 -1.0495 .2290 .5586 .4212 -.4722 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 -.0105 -.7302 .0070 .6460 .3797 -.2019 21 CYS 21 .2570 999.9900 .1296 999.9900 .4013 .2627 -.8514 .6185 .0060 .1110 22 HIS 22 -.6280 .2086 999.9900 999.9900 .1122 -.1024 .3144 .5804 .4695 .1175 23 THR 23 .3976 999.9900 .9776 999.9900 -.3332 .3473 -.1368 .6234 .3066 .3057 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 -.1376 -.4985 -.5028 .1632 -.1143 -.3670 25 GLU 25 .7157 .0644 999.9900 -1.0323 .6424 .0975 -.1452 .5391 .2540 .1307 26 THR 26 1.2375 999.9900 .0483 999.9900 .6695 .6518 .6070 .5771 .5896 .6279 27 TRP 27 .9545 .2071 999.9900 999.9900 .4467 .5361 .5565 .3135 .4147 .4957 28 ASN 28 .9642 .1235 999.9900 999.9900 .4840 .5239 .5444 .5341 .5384 .5301 29 GLU 29 .7157 .7809 999.9900 -1.0323 .2101 .1686 .6186 .6628 .6444 .3260 30 GLN 30 1.2265 .4956 999.9900 1.3059 -.0576 .7426 -.4620 .5294 .1163 .5063 31 LEU 31 .9913 .8847 999.9900 999.9900 -.0308 .6151 -.8166 .6747 .0533 .3407 32 GLN 32 .8469 .4660 999.9900 1.3059 .7055 .8311 .1158 .4184 .2923 .6431 33 LYS 33 1.0429 .7597 999.9900 .8261 .5062 .7922 .5836 .3692 .4585 .7020 34 ALA 34 .6496 999.9900 999.9900 999.9900 .5367 .5932 .4108 .6786 .5670 .5689 35 ASN 35 -.1896 .1235 999.9900 999.9900 -.8850 -.3170 -.1448 .2728 .0988 -.1646 36 GLU 36 .8604 .8225 999.9900 -1.0323 1.0761 .4317 .6035 .0933 .3059 .4039 37 SER 37 .1093 999.9900 -.0289 999.9900 .3088 .1297 .1902 .6050 .4322 .2369 38 LYS 38 -.9887 1.0637 999.9900 .4411 .5595 .3034 -.8490 .3307 -.1608 .1426 39 THR 39 -.1996 999.9900 -.8810 999.9900 .5164 -.1881 -2.5707 .4735 -.7949 -.5323 40 LEU 40 -.2181 -3.3760 999.9900 999.9900 -.9806 -1.5249 -4.4331 .2639 -1.6932 -1.7488 41 VAL 41 .4158 999.9900 -1.0788 999.9900 .8960 .0777 .1881 .5635 .4070 .1969 42 VAL 42 .4077 999.9900 .7395 999.9900 -1.1891 -.0140 -.1183 .5638 .2796 .0807 43 VAL 43 .4158 999.9900 .3968 999.9900 .6025 .4717 -.0661 .5948 .3194 .3888 44 ASP 44 -.1788 -1.0010 999.9900 999.9900 -.1266 -.4355 .2298 .0397 .1189 -.2074 45 PHE 45 -.2560 .1608 999.9900 999.9900 -2.2412 -.7788 -.2443 .4827 .1798 -.4196 46 THR 46 -1.8890 999.9900 -.8810 999.9900 -1.0006 -1.2569 .1190 .3484 .2528 -.6606 47 ALA 47 -.5406 999.9900 999.9900 999.9900 -.1496 -.3451 .3885 .4347 .4154 .0332 48 SER 48 .8760 999.9900 -.0289 999.9900 .9098 .5857 .6084 .6075 .6078 .5946 49 TRP 49 -.7409 -.8273 999.9900 999.9900 -.1614 -.5765 .3518 .4151 .3888 -.1925 50 CYS 50 .2570 -1.0630 999.9900 .2382 -.3261 -.2235 .5780 .6096 .5965 .0490 51 GLY 51 -1.1609 999.9900 999.9900 999.9900 .7185 -.2212 -.1312 .0551 -.0277 -.1296 52 PRO 52 .6171 999.9900 999.9900 999.9900 .7944 .7058 .1990 .3419 .2824 .4881 53 CYS 53 1.0802 -1.2586 999.9900 .2382 .5249 .1462 .1427 .3796 .2809 .1845 54 ARG 54 .1485 .8024 999.9900 .1593 .9385 .4416 .5587 .6351 .6033 .4860 55 PHE 55 .6090 .8308 999.9900 999.9900 .0736 .5045 .4345 .6508 .5607 .5197 56 ILE 56 -1.3063 -1.1818 999.9900 999.9900 .3195 -.7229 .2414 .5455 .4188 -.2763 57 ALA 57 .6648 999.9900 999.9900 999.9900 .5367 .6007 -.4803 -.3377 -.3971 .0959 58 PRO 58 .4698 999.9900 999.9900 999.9900 .8563 .6630 .6388 .5500 .5870 .6287 59 PHE 59 .8041 .4845 999.9900 999.9900 .5949 .6278 .5727 .5990 .5881 .6110 60 PHE 60 .7405 .4845 999.9900 999.9900 .1482 .4577 .5310 .5834 .5616 .4975 61 ALA 61 .5364 999.9900 999.9900 999.9900 .6227 .5796 .5873 .6725 .6370 .6047 62 ASP 62 .9921 -.7325 999.9900 999.9900 -1.0225 -.2543 .2762 .4698 .3891 -.0034 63 LEU 63 .8786 .8847 999.9900 999.9900 .5293 .7642 .5245 .4947 .5071 .6624 64 ALA 64 .8001 999.9900 999.9900 999.9900 .6550 .7276 .1449 .6851 .4600 .5713 65 LYS 65 -.0957 .7597 999.9900 1.1526 .6340 .7207 .5340 .5131 .5218 .6643 66 LYS 66 .8536 .2165 999.9900 .1731 .7460 .4324 .5068 .5764 .5474 .4636 67 LEU 67 -1.0430 .9108 999.9900 999.9900 -.9806 -.3709 .1484 .5569 .3867 -.0815 68 PRO 68 .4698 999.9900 999.9900 999.9900 .1187 .2943 .5110 .5579 .5383 .4144 69 ASN 69 -.1320 .3924 999.9900 999.9900 -.7214 -.1537 .3762 .5482 .4766 .0927 70 VAL 70 -.3682 999.9900 .7395 999.9900 .7394 .3702 .3337 .6046 .4917 .4098 71 LEU 71 -.1596 .8730 999.9900 999.9900 -.0758 .2125 -.5387 .5924 .1211 .1382 72 PHE 72 .0900 .0765 999.9900 999.9900 -.1944 -.0093 -1.2534 .4418 -.2645 -.1679 73 LEU 73 -.4552 -1.4996 999.9900 999.9900 -1.5756 -1.1768 -.0045 .4034 .2335 -.6263 74 LYS 74 -.6050 -.8217 999.9900 .6906 -.4892 -.1069 -2.3687 .1523 -.8981 -.3930 75 VAL 75 .2313 999.9900 .3968 999.9900 .6503 .4261 -1.3547 .2838 -.3989 .0415 76 ASP 76 .0771 -1.6521 999.9900 999.9900 -1.3622 -.9791 -.6708 .3777 -.0592 -.6461 77 THR 77 -.3004 999.9900 -.8810 999.9900 .1092 -.3574 .4273 .4778 .4567 -.0334 78 ASP 78 .2706 -1.1062 999.9900 999.9900 -1.0225 -.6193 .6232 .3602 .4698 -.1749 79 GLU 79 -1.4314 .5701 999.9900 1.1588 -.3220 -.0061 .2924 .2402 .2620 .0847 80 LEU 80 -2.2364 .8847 999.9900 999.9900 .4227 -.3097 -1.1766 .4616 -.2210 -.3288 81 LYS 81 .6780 -.2695 999.9900 1.0897 .0525 .5281 .5575 .5938 .5787 .5417 82 SER 82 1.0911 999.9900 -.7153 999.9900 .3749 .2502 .4673 .4983 .4854 .3433 83 VAL 83 .7260 999.9900 .3968 999.9900 .4426 .5218 .6327 .6148 .6222 .5626 84 ALA 84 .9879 999.9900 999.9900 999.9900 .2671 .6275 .3983 .6797 .5625 .5832 85 SER 85 1.0911 999.9900 -.0289 999.9900 .1597 .4073 .5195 .6444 .5923 .4772 86 ASP 86 .9921 -.2599 999.9900 999.9900 .6310 .4544 .4302 .6958 .5851 .4978 87 TRP 87 -.9742 -.1894 999.9900 999.9900 -.9146 -.6927 .6305 .6193 .6240 -.1657 88 ALA 88 -3.0686 999.9900 999.9900 999.9900 .5367 -1.2660 -.1186 -.0785 -.0952 -.6822 89 ILE 89 -.8522 .6227 999.9900 999.9900 .9338 .2348 -.5140 .5446 .1035 .1470 90 GLN 90 -1.4152 .1562 999.9900 1.3059 .7898 .2092 .1696 .6415 .4449 .2746 91 ALA 91 -.9979 999.9900 999.9900 999.9900 -.1129 -.5554 -.2602 .5711 .2247 -.2000 92 MET 92 -.3657 .2428 999.9900 .9587 -1.9874 -.2879 .6010 .2647 .4049 -.0476 93 PRO 93 -2.6996 999.9900 999.9900 999.9900 -.2912 -1.4954 -.2384 .6050 .2536 -.6560 94 THR 94 .4909 999.9900 .8779 999.9900 .1092 .4927 .1404 .6010 .4091 .4439 95 PHE 95 -.2457 -.4548 999.9900 999.9900 -.3041 -.3349 -2.0173 .0334 -.8211 -.5977 96 MET 96 -.3206 -1.7864 999.9900 1.7963 .8447 .1335 -.2865 .4042 .1164 .1086 97 PHE 97 -.6032 .5510 999.9900 999.9900 -.7419 -.2647 -1.8277 .2772 -.5998 -.4689 98 LEU 98 -1.2966 -2.7185 999.9900 999.9900 -.0308 -1.3486 -1.2260 .4570 -.2443 -.9630 99 LYS 99 -.6960 .7597 999.9900 1.4535 .5595 .7061 -.0745 .4004 .2025 .5509 100 GLU 100 -1.4314 1.1195 999.9900 .3501 .1264 .0412 .3203 .3416 .3327 .1378 101 GLY 101 .6767 999.9900 999.9900 999.9900 .6270 .6519 .5682 .5649 .5663 .6092 102 LYS 102 -.3543 -1.9682 999.9900 .4996 -.5755 -.3798 .0255 .4038 .2462 -.2099 103 ILE 103 -.4584 -.0177 999.9900 999.9900 .5300 .0180 .1831 .6759 .4705 .1826 104 LEU 104 -1.9234 .8730 999.9900 999.9900 -.9806 -.6770 -.1397 .6719 .3338 -.2997 105 ASP 105 -.7005 -2.4630 999.9900 999.9900 .0375 -1.0420 -.4926 .6041 .1471 -.6029 106 LYS 106 -.2345 .0381 999.9900 1.3026 .1791 .5176 -.6189 .5909 .0868 .3657 107 VAL 107 .4077 999.9900 .1416 999.9900 .8960 .4818 -.6244 .4737 .0162 .2589 108 VAL 108 .4077 999.9900 -.0276 999.9900 -.6089 -.0763 -.2691 .5897 .2319 .0183 109 GLY 109 -1.2283 999.9900 999.9900 999.9900 -.2133 -.7208 .2520 .3139 .2864 -.2189 110 ALA 110 -1.9568 999.9900 999.9900 999.9900 -1.3426 -1.6497 -.6046 .3452 -.0505 -.8897 111 LYS 111 -.4529 1.2989 999.9900 -.0397 .4783 .2490 -1.2263 .1588 -.4183 .0253 112 LYS 112 1.2214 .7568 999.9900 .1731 .6340 .5917 .2826 .5396 .4325 .5401 113 ASP 113 1.3227 -1.3328 999.9900 999.9900 .5431 .1777 .5560 .5833 .5720 .3345 114 GLU 114 1.0761 -.7009 999.9900 -1.0323 .2865 -.0927 .4715 .3608 .4069 .0769 115 LEU 115 1.1349 .3099 999.9900 999.9900 .3942 .6130 -.3250 .5616 .1922 .4151 116 GLN 116 1.0064 .2115 999.9900 1.3059 1.1269 .9127 .5281 .3687 .4351 .7579 117 SER 117 .8651 999.9900 .6576 999.9900 .1994 .5741 .4212 .5883 .5187 .5463 118 THR 118 .9379 999.9900 .4804 999.9900 .6112 .6765 .3214 .5033 .4275 .5708 119 ILE 119 1.0115 .6227 999.9900 999.9900 .7362 .7901 .4892 .5933 .5499 .6906 120 ALA 120 .8001 999.9900 999.9900 999.9900 .4419 .6210 .5392 .6043 .5772 .5964 121 LYS 121 1.0838 .7114 999.9900 1.4762 .5850 1.0665 .3272 .4382 .3920 .8712 122 HIS 122 .2028 .8055 999.9900 999.9900 -.0263 .3273 .5733 .3971 .4705 .3905 123 LEU 123 -1.4828 -2.7185 999.9900 999.9900 .9730 -1.0761 -.0907 .1992 .0784 -.6240 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .2539 -.0467 .0821 .1036 Means: -.1508 -.2054 -.0382 .6454 .0796 .0106 -.0552 .4505 .2392 .0830 2.00 refined_15