1 GLY 1 999.9900 999.9900 999.9900 999.9900 -.5578 -.5578 .4027 .4880 .4453 .1110 2 HIS 2 -3.0884 .1724 999.9900 999.9900 -1.6368 -1.5176 .4239 .1475 .2626 -.7963 3 HIS 3 -2.5191 -.7214 999.9900 999.9900 -.6493 -1.2966 .0596 -1.2978 -.7322 -1.0256 4 HIS 4 -2.5191 1.1349 999.9900 999.9900 .5185 -.2886 .1714 .2402 .2116 -.0908 5 HIS 5 -.8643 1.3140 999.9900 999.9900 .5185 .3227 .2679 .4047 .3477 .3282 6 HIS 6 .0380 .2436 999.9900 999.9900 .3381 .2066 .4984 .5920 .5530 .3420 7 HIS 7 -3.0884 -.1263 999.9900 999.9900 .4328 -.9273 .1132 .6132 .4049 -.4111 8 LEU 8 -1.2346 .9108 999.9900 999.9900 .2381 -.0286 -.2809 .3174 .0681 -.0098 9 GLU 9 -1.1689 -1.4588 999.9900 -1.0323 .0814 -.8946 -.5670 .5076 .0598 -.6063 10 CYS 10 -.6060 999.9900 .1296 999.9900 .5249 .0162 -.9652 .5981 -.0533 -.0637 11 SER 11 -1.1635 999.9900 -.7153 999.9900 .3425 -.5121 -.5529 .5149 .0700 -.3149 12 SER 12 .8760 999.9900 -.7153 999.9900 .5740 .2449 .5318 .5134 .5211 .3560 13 ASP 13 -2.8635 -.2224 999.9900 999.9900 .2628 -.9410 -.1555 -.3699 -.2806 -.6697 14 SER 14 .0280 999.9900 .6576 999.9900 -.3810 .1015 .3882 .1962 .2762 .1778 15 LEU 15 -.2213 -1.3608 999.9900 999.9900 .7949 -.2624 -.1569 .3721 .1517 -.1144 16 GLN 16 -.3964 -.1712 999.9900 1.3059 .6605 .3497 -.5006 .4771 .0697 .2292 17 LEU 17 -.3112 .8730 999.9900 999.9900 -1.0998 -.1793 -.3721 .4885 .1299 -.0843 18 HIS 18 -.5497 .0958 999.9900 999.9900 .2322 -.0739 -.0868 .5323 .2743 .0448 19 ASN 19 -.6931 .2165 999.9900 999.9900 -.0278 -.1681 .2294 .5797 .4337 .0609 20 VAL 20 .3116 999.9900 .3968 999.9900 .2853 .3312 .4089 .6613 .5562 .4128 21 PHE 21 -.2560 .8308 999.9900 999.9900 -.4285 .0488 -.4426 .5222 .1202 .0452 22 VAL 22 .4077 999.9900 -1.0788 999.9900 -.0858 -.2523 -.1360 .4149 .1854 -.0956 23 TYR 23 -.0930 -.3906 999.9900 999.9900 .2769 -.0689 .4863 .5146 .5028 .1589 24 GLY 24 -3.4864 999.9900 999.9900 999.9900 -.3452 -1.9158 .5621 .5188 .5380 -.6877 25 SER 25 .5661 999.9900 -.0289 999.9900 -.5437 -.0022 .5453 .4941 .5154 .2066 26 PHE 26 -3.0756 -.0015 999.9900 999.9900 -1.2178 -1.4316 .5141 .4921 .5013 -.6577 27 GLN 27 -.1264 -1.9601 999.9900 1.3059 -.7286 -.3773 -.0118 .3866 .2206 -.1891 28 ASP 28 -.3726 -.7325 999.9900 999.9900 -.3974 -.5008 .6459 .4778 .5479 -.0758 29 PRO 29 .4523 999.9900 999.9900 999.9900 .7281 .5902 .6106 .4788 .5337 .5674 30 ASP 30 1.3227 -.5059 999.9900 999.9900 .5431 .4533 .3974 .6612 .5513 .4837 31 VAL 31 -.2793 999.9900 -.5532 999.9900 .3189 -.1712 .3472 .3847 .3690 .0437 32 ILE 32 1.0067 -.0177 999.9900 999.9900 .3195 .4362 .4767 .4764 .4765 .4523 33 ASN 33 .7786 .9251 999.9900 999.9900 .6279 .7772 .1222 .6893 .4530 .6286 34 VAL 34 -.1540 999.9900 .4980 999.9900 -1.5772 -.4111 .3878 .6759 .5558 -.0339 35 MET 35 .8064 -2.5481 999.9900 .9587 .0476 -.1839 .5936 .5190 .5500 .0628 36 LEU 36 -3.3085 -3.3760 999.9900 999.9900 -.1723 -2.2856 -.0261 -.5744 -.3460 -1.4915 37 ASP 37 -3.3417 -1.6521 999.9900 999.9900 .3772 -1.5389 .1142 .5117 .3461 -.7981 38 ARG 38 -.4343 1.0644 999.9900 .9503 -.4506 .4160 .4897 .4198 .4489 .4271 39 THR 39 -.9116 999.9900 .6346 999.9900 -1.3910 -.5560 .4202 .6593 .5597 -.1177 40 PRO 40 .1514 999.9900 999.9900 999.9900 .5793 .3654 .6733 .5314 .5906 .4839 41 GLU 41 -.7635 .8034 999.9900 -1.0323 -.6780 -.4176 -.1272 .4885 .2319 -.2182 42 ILE 42 .0813 .2838 999.9900 999.9900 1.0081 .4578 -.5601 .6133 .1244 .2853 43 VAL 43 .0764 999.9900 -.5532 999.9900 .1378 -.1130 .3577 .6578 .5328 .1353 44 SER 44 -.3484 999.9900 .8786 999.9900 .3088 .2797 .2404 .4092 .3389 .2977 45 ALA 45 -.5509 999.9900 999.9900 999.9900 .4419 -.0545 -.2040 .6064 .2687 .0733 46 THR 46 .5084 999.9900 .2916 999.9900 -.3332 .1556 -.4103 .5828 .1690 .1279 47 LEU 47 -.8349 -.0669 999.9900 999.9900 .7753 -.0422 .3457 .4322 .3962 .1303 48 PRO 48 -.7236 999.9900 999.9900 999.9900 .6188 -.0524 .2884 .5828 .4601 .1916 49 GLY 49 .6263 999.9900 999.9900 999.9900 .5429 .5846 .2960 .6830 .5110 .5370 50 PHE 50 .1414 .5510 999.9900 999.9900 .8629 .5184 -.9332 .5424 -.0724 .2329 51 GLN 51 -.3854 .7444 999.9900 1.3059 .6605 .5813 .0396 .5560 .3408 .4868 52 ARG 52 -.5383 .8164 999.9900 .5548 .4407 .3657 -.9921 .5779 -.0762 .2020 53 PHE 53 .0900 -1.8744 999.9900 999.9900 .7573 -.3424 -1.6127 .3628 -.4603 -.4554 54 ARG 54 -.4439 -.0419 999.9900 1.4811 .5640 .6081 -.2773 -.0421 -.1401 .3887 55 LEU 55 -3.3085 -2.3037 999.9900 999.9900 .3648 -1.7491 -.6098 -.5070 -.5499 -1.2728 56 LYS 56 -.7885 .8596 999.9900 .4405 .5595 .3023 -.4778 .4419 .0587 .2108 57 GLY 57 -3.4864 999.9900 999.9900 999.9900 -1.1231 -2.3047 .0581 .4240 .2614 -1.0319 58 ARG 58 -.5383 -2.0954 999.9900 .6901 .4407 -.1626 -.0416 .0554 .0150 -.1141 59 LEU 59 -1.1512 .1629 999.9900 999.9900 -.9806 -.6563 -.6313 .2224 -.1333 -.4756 60 TYR 60 -.7788 -.1547 999.9900 999.9900 -.2672 -.4003 .2345 -.3226 -.0905 -.2578 61 PRO 61 -3.5209 999.9900 999.9900 999.9900 -1.6867 -2.6038 .1870 .1910 .1893 -1.2074 62 CYS 62 -1.4460 999.9900 .1296 999.9900 .9108 -.1352 .4178 -.0392 .1512 -.0054 63 ILE 63 .0813 -.0177 999.9900 999.9900 -1.2029 -.3798 -.2268 .3563 .1134 -.2019 64 VAL 64 -.3288 999.9900 .1416 999.9900 -.2503 -.1458 .4046 .3158 .3528 .0566 65 PRO 65 -.9386 999.9900 999.9900 999.9900 .7281 -.1052 .1894 .3588 .2882 .0844 66 SER 66 .2241 999.9900 -.0289 999.9900 .0747 .0900 .3013 .3280 .3169 .1799 67 GLU 67 .8171 .8793 999.9900 -1.0323 -.3220 .0855 .3646 .5551 .4757 .2103 68 LYS 68 -1.0228 1.1488 999.9900 .4411 -1.4057 -.0795 -.0935 .5613 .2885 .0101 69 GLY 69 -.6968 999.9900 999.9900 999.9900 -1.1231 -.9099 -.3382 .4663 .1088 -.4229 70 GLU 70 -.5648 -.9977 999.9900 -1.0323 .7127 -.4705 -.2334 .1477 -.0111 -.3280 71 VAL 71 .3372 999.9900 .1416 999.9900 -.3121 .0556 -.7745 .6124 .0345 .0009 72 HIS 72 -.7615 -1.1713 999.9900 999.9900 -.6493 -.8607 -.5590 .4708 .0417 -.5341 73 GLY 73 -1.0990 999.9900 999.9900 999.9900 .4303 -.3344 -1.3826 .6626 -.2464 -.3472 74 LYS 74 -.3038 -1.5020 999.9900 .6506 -.8987 -.2807 -1.3762 .1058 -.5117 -.3820 75 VAL 75 .5332 999.9900 .5873 999.9900 -.1376 .3276 .2776 .6012 .4664 .3724 76 LEU 76 -.4065 .8730 999.9900 999.9900 .6258 .3641 -.3484 .2851 .0211 .2058 77 MET 77 -.3206 -.7184 999.9900 .9587 .1873 .0267 -.5757 .2824 -.0751 -.0311 78 GLY 78 -1.6434 999.9900 999.9900 999.9900 .6890 -.4772 .4574 .6769 .5794 .0450 79 VAL 79 -.1817 999.9900 -1.0788 999.9900 .2505 -.3367 .0447 .4891 .3039 -.0952 80 THR 80 -.3368 999.9900 .8779 999.9900 -.2561 .0950 -.1228 -.4055 -.2877 -.0487 81 SER 81 1.0911 999.9900 .3727 999.9900 .5215 .6618 .6415 .6474 .6449 .6548 82 ASP 82 1.3227 -.3623 999.9900 999.9900 .8336 .5980 .3707 .6521 .5348 .5634 83 GLU 83 .0765 -.1645 999.9900 -1.0323 -.1867 -.3268 .4275 .3170 .3630 -.0937 84 LEU 84 1.1349 .5563 999.9900 999.9900 -.1229 .5228 .6670 .5762 .6140 .5623 85 GLU 85 .8733 1.2631 999.9900 -1.0323 .1264 .3076 .3223 .6404 .5078 .3655 86 ASN 86 1.0488 -3.3254 999.9900 999.9900 -1.7070 -1.3279 .5345 .2200 .3510 -.6458 87 LEU 87 1.1349 .8710 999.9900 999.9900 .4504 .8188 .5326 .3179 .4074 .6614 88 ASP 88 1.1285 -.2599 999.9900 999.9900 .2628 .3771 .2929 .2887 .2904 .3426 89 ALA 89 .6496 999.9900 999.9900 999.9900 .2428 .4462 .4864 .6687 .5927 .5119 90 VAL 90 -.1888 999.9900 .8662 999.9900 .2505 .3093 .2698 .3579 .3212 .3111 91 GLU 91 -.1289 .5701 999.9900 -1.0323 -.3220 -.2283 .3325 .6111 .4950 .0051 92 GLY 92 -.3460 999.9900 999.9900 999.9900 .6270 .1405 .5965 -.0160 .2563 .2154 93 ASN 93 1.1117 -1.5725 999.9900 999.9900 .7518 .0970 .6456 .5373 .5824 .2948 94 GLU 94 -3.2255 1.1195 999.9900 -1.0323 .6424 -.6240 .4320 .5964 .5279 -.2446 95 TYR 95 -.4658 .4149 999.9900 999.9900 -.1498 -.0669 -.0554 .4320 .2289 .0352 96 GLU 96 -.3533 -.2267 999.9900 -1.0323 .5390 -.2683 -.0502 .4859 .2625 -.1063 97 ARG 97 -.8053 .7238 999.9900 1.0856 .6379 .5455 -.5394 .5800 .1136 .3954 98 VAL 98 -.8595 999.9900 -.2457 999.9900 .7810 -.1081 -.3423 .6034 .2093 -.0126 99 THR 99 -.0475 999.9900 -.2947 999.9900 .0022 -.1134 .0415 .4365 .2719 .0276 100 VAL 100 -.3548 999.9900 -1.0788 999.9900 .5776 -.2853 .2280 .6814 .4925 .0107 101 GLY 101 -1.0419 999.9900 999.9900 999.9900 .2296 -.4062 -.0598 .5896 .3010 -.0706 102 ILE 102 -.6347 -2.1272 999.9900 999.9900 .6034 -.7195 -.4679 .5528 .1275 -.4147 103 VAL 103 .5686 999.9900 .4980 999.9900 .8778 .6481 -.0570 .5677 .3074 .4910 104 ARG 104 -.9010 .7735 999.9900 .1593 -.4506 -.0519 .3071 .5187 .4305 .0809 105 GLU 105 -.5936 .4207 999.9900 .3501 -2.5035 -.5816 .4097 .1928 .2832 -.2873 106 ASP 106 1.1285 -.3515 999.9900 999.9900 -.7687 .0028 .5912 -.0086 .2413 .1182 107 ASN 107 -2.1824 -1.5725 999.9900 999.9900 .8607 -.9647 .0398 .0325 .0355 -.5644 108 SER 108 -3.7598 999.9900 -.0289 999.9900 -1.3611 -1.7166 .2993 -.6595 -.2600 -1.1020 109 GLU 109 -.4382 .8793 999.9900 .3501 -1.2865 -.1238 -.0965 .5740 .2946 -.0030 110 LYS 110 -.4232 .1550 999.9900 .3240 .8457 .2451 .3346 .6275 .5055 .3125 111 MET 111 -.4857 1.0862 999.9900 2.6340 -.1136 .7802 -1.6578 -.0347 -.7110 .2381 112 ALA 112 -.7843 999.9900 999.9900 999.9900 -.1496 -.4670 -.1066 .5982 .3045 -.1106 113 VAL 113 -1.4748 999.9900 -.0276 999.9900 -.3121 -.6048 -.4172 .4543 .0912 -.3555 114 LYS 114 -.3038 1.0637 999.9900 .9771 .5595 .6547 .0758 .4403 .2884 .5414 115 THR 115 -1.0935 999.9900 -.8810 999.9900 .3342 -.5468 .0380 .5784 .3532 -.2048 116 TYR 116 -.2794 .4149 999.9900 999.9900 .6984 .2780 .1377 .5805 .3960 .3104 117 MET 117 -.9371 -.2135 999.9900 1.7963 .6950 .3352 .2976 .3982 .3562 .3394 118 TRP 118 -.1712 -.0403 999.9900 999.9900 -1.6678 -.6264 -.3282 .4379 .1187 -.3539 119 ILE 119 .6852 -.1188 999.9900 999.9900 .7362 .4342 .5449 .4513 .4903 .4597 120 ASN 120 1.1678 .3924 999.9900 999.9900 .3127 .6243 .4586 .4444 .4503 .5552 121 LYS 121 -3.5196 .1966 999.9900 -.4035 .8827 -.6495 -.7810 -1.2669 -1.0645 -.7565 122 ALA 122 -1.8133 999.9900 999.9900 999.9900 -.2694 -1.0413 -.1848 .5800 .2613 -.4219 123 ASP 123 -.7799 -1.3712 999.9900 999.9900 -.3974 -.8495 .0151 .1180 .0751 -.4831 124 PRO 124 .0709 999.9900 999.9900 999.9900 .6188 .3449 .6710 .3161 .4640 .4192 125 ASP 125 1.3227 -.3515 999.9900 999.9900 .2628 .4114 .6556 .5475 .5925 .4874 126 MET 126 -.3503 -2.5481 999.9900 .9587 .0476 -.4730 .0690 .0984 .0861 -.2875 127 PHE 127 -1.9971 .4845 999.9900 999.9900 .2172 -.4318 -.3547 .5059 .1473 -.2288 128 GLY 128 -3.4864 999.9900 999.9900 999.9900 -.0631 -1.7747 -.9460 .4005 -.1980 -1.0237 129 GLU 129 -.4325 .8332 999.9900 -1.0323 .6899 .0146 -.1104 .5615 .2815 .0849 130 TRP 130 -.3273 -.3628 999.9900 999.9900 -.1614 -.2838 .2273 .2690 .2516 -.0711 131 ASN 131 -1.4401 -.0024 999.9900 999.9900 -.1777 -.5400 .3641 .2405 .2920 -.2031 132 PHE 132 .6090 .6915 999.9900 999.9900 .3416 .5474 .4333 .4951 .4694 .5141 133 GLU 133 .8604 -2.8418 999.9900 1.1588 .2101 -.1532 -.0332 -1.1796 -.7020 -.3042 134 GLU 134 1.0761 -.4584 999.9900 .3501 -.1867 .1953 .5361 .6071 .5775 .3207 135 TRP 135 .5979 .2071 999.9900 999.9900 .0811 .2954 .1294 .2019 .1717 .2435 136 LYS 136 .7090 .8596 999.9900 .2868 .0060 .4296 .4908 .6174 .5646 .4652 137 ARG 137 .3778 .0043 999.9900 .1593 .3956 .2193 .3778 -.1655 .0609 .1870 138 LEU 138 -.2213 -1.3405 999.9900 999.9900 .2381 -.4412 -.0902 .2705 .1202 -.2287 139 HIS 139 -.4447 -.9211 999.9900 999.9900 -1.6368 -1.0009 .5486 .3755 .4476 -.4157 140 LYS 140 .7090 .8340 999.9900 .6506 -.1497 .5389 .5532 .5282 .5386 .5394 141 LYS 141 .7090 .8340 999.9900 .9398 -.3378 .6170 -.2778 .2877 .0521 .4421 142 LYS 142 .9451 .7020 999.9900 .1140 -.6710 .2408 -.3384 -.5520 -.4630 .0448 143 PHE 143 1.1962 .0348 999.9900 999.9900 .7573 .6628 -.0338 .1898 .0966 .4289 144 ILE 144 .6852 -.0414 999.9900 999.9900 .5300 .3913 -.2021 .2609 .0680 .2465 145 GLU 145 .8733 .4305 999.9900 -1.0323 .3223 .1484 .5269 .5851 .5609 .2843 146 THR 146 1.1372 999.9900 .0483 999.9900 .6695 .6183 .4210 .5685 .5071 .5689 147 PHE 147 .6090 .3498 999.9900 999.9900 -.3041 .2182 .3319 .1507 .2262 .2275 148 LYS 148 .9451 .7020 999.9900 .3240 .0525 .4695 .4675 .0707 .2360 .4123 149 LYS 149 .6780 .8340 999.9900 .6177 .5595 .6614 .6124 .4502 .5178 .6242 150 ILE 150 1.0115 .8778 999.9900 999.9900 .1133 .6676 .5791 .5336 .5525 .6231 151 MET 151 .8434 .8373 999.9900 .9587 -.3043 .5838 .6683 .5980 .6273 .6002 152 GLU 152 .6833 .4305 999.9900 -1.0323 .2865 .0920 .6648 .6425 .6518 .2792 153 CYS 153 .8160 999.9900 .1296 999.9900 -1.7809 -.2784 .6468 .6151 .6283 .0853 154 LYS 154 .8536 .2165 999.9900 .2495 -.2082 .2722 .6567 .5489 .5938 .3666 155 LYS 155 .2857 .7020 999.9900 -.0397 .1791 .2175 .6510 .2672 .4271 .2865 156 LYS 156 -1.1163 -1.9682 999.9900 .7677 -2.6618 -.8422 .1940 -.2158 -.0450 -.6047 157 PRO 157 -2.8996 999.9900 999.9900 999.9900 -.4005 -1.6500 .2921 .1052 .1831 -.7257 158 GLN 158 -1.6601 1.2376 999.9900 1.3059 .0346 .2295 .0405 -.0916 -.0366 .1445 159 GLY 159 -2.2927 999.9900 999.9900 999.9900 .9364 -.6781 -.1604 .6451 .2871 -.2179 160 GLN 160 -1.2769 .6816 999.9900 1.3059 .5113 .3055 .0923 .6378 .4105 .3253 161 GLY 161 -2.9723 999.9900 999.9900 999.9900 .8897 -1.0413 .4818 .6840 .5941 -.2292 162 ASN 162 -.8722 -.0024 999.9900 999.9900 .3587 -.1720 .0518 .5089 .3184 .0090 163 ASP 163 -2.2314 -1.7105 999.9900 999.9900 .1337 -1.2694 .2337 .6878 .4986 -.5773 164 ASP 164 -.1445 -1.0518 999.9900 999.9900 -.3226 -.5063 -.0679 .4078 .2096 -.2358 165 ILE 165 -4.2337 -1.8577 999.9900 999.9900 -.8571 -2.3162 -.0560 -.0394 -.0463 -1.4088 166 SER 166 -2.4175 999.9900 -.0289 999.9900 .1597 -.7622 .3232 .5171 .4363 -.2893 167 HIS 167 -.0187 .3722 999.9900 999.9900 .9611 .4382 .5834 .5421 .5593 .4880 168 VAL 168 -.4842 999.9900 -.2457 999.9900 -1.3636 -.6978 -.0552 .5336 .2882 -.3230 169 LEU 169 -1.2495 .5315 999.9900 999.9900 -2.0927 -.9369 -.3741 .5003 .1360 -.5369 170 ARG 170 -1.4318 -2.8571 999.9900 .1593 -1.7309 -1.1402 -.7718 -.0970 -.3782 -.9386 171 GLU 171 -.7937 .7809 999.9900 -1.0323 .2865 -.1897 -.3315 .6058 .2153 -.0807 172 ASP 172 -3.3417 -1.4542 999.9900 999.9900 .2628 -1.5110 -.4232 -.1489 -.2632 -1.0210 173 GLN 173 999.9900 .6816 999.9900 1.3059 999.9900 .9937 .3854 -.4671 -.1018 .4764 Means: -.5256 -.1428 -.0092 .3740 -.0104 -.1420 .0742 .3562 .2382 -.0066 2.00 refined_2