1 MET 1 999.9900 1.0862 999.9900 .9587 -.5376 .5024 .4080 .5702 .4964 .4971 2 THR 2 -1.0713 999.9900 -.8810 999.9900 -.7236 -.8920 -.5593 .2163 -.1068 -.6038 3 GLU 3 -.5790 1.0525 999.9900 .3501 -1.0906 -.0668 -2.4564 .4913 -.7369 -.3720 4 VAL 4 -.0582 999.9900 -.0276 999.9900 -.2503 -.1120 .0590 .5038 .3185 .0453 5 TYR 5 .5758 -.3119 999.9900 999.9900 -.7591 -.1651 .4217 .1481 .2621 .0149 6 ASP 6 -.0277 -1.7735 999.9900 999.9900 .5431 -.4193 -1.1780 .1523 -.4020 -.4568 7 LEU 7 -.4930 -1.4996 999.9900 999.9900 -.6084 -.8670 -.8023 .5389 -.0200 -.5729 8 GLU 8 -.7635 .4305 999.9900 -1.0323 .5390 -.2066 -1.4789 .5296 -.3073 -.2959 9 ILE 9 .0718 -.0414 999.9900 999.9900 .4912 .1739 -1.2365 .5465 -.1964 -.0337 10 THR 10 .3976 999.9900 -.8810 999.9900 .5164 .0110 -.9277 .4962 -.0971 -.0797 11 THR 11 -.0676 999.9900 -.8810 999.9900 .8957 -.0177 -3.2229 .1981 -1.2273 -.6156 12 ASN 12 .1214 .2165 999.9900 999.9900 .3127 .2168 .6298 .4997 .5539 .3560 13 ALA 13 -.5304 999.9900 999.9900 999.9900 .8152 .1424 .5219 .6185 .5783 .3563 14 THR 14 .4548 999.9900 .4804 999.9900 .6112 .5154 -.2566 .5793 .2310 .3738 15 ASP 15 -.4109 -.2599 999.9900 999.9900 .5431 -.0426 .4820 .6807 .5979 .2070 16 PHE 16 -.4296 .4802 999.9900 999.9900 .3981 .1495 .5777 .6006 .5911 .3254 17 PRO 17 .5449 999.9900 999.9900 999.9900 .6931 .6190 .3930 .6157 .5229 .5617 18 MET 18 -.2651 .8879 999.9900 .9587 -.3043 .3193 -.3973 .4381 .0900 .2197 19 GLU 19 -.5578 -.6022 999.9900 -1.0323 .6424 -.3875 -.5456 .4845 .0553 -.2685 20 LYS 20 -.3223 .8596 999.9900 .2495 .5850 .3243 -1.1874 .5958 -.1472 .1471 21 LYS 21 -.3350 .8596 999.9900 .1731 .6340 .3010 -.4309 .3807 .0425 .2078 22 TYR 22 .3271 .8463 999.9900 999.9900 -.4027 .2569 .5534 .3323 .4244 .3313 23 PRO 23 .6201 999.9900 999.9900 999.9900 .2426 .4314 .4954 .5903 .5507 .4871 24 ALA 24 .3573 999.9900 999.9900 999.9900 .8018 .5796 .2205 .6460 .4687 .5064 25 GLY 25 -.2842 999.9900 999.9900 999.9900 .8016 .2587 .6096 .6249 .6181 .4380 26 MET 26 -.3353 .0756 999.9900 .9587 -1.2625 -.1409 .2367 .4197 .3435 .0155 27 SER 27 -.1368 999.9900 -.0289 999.9900 .6705 .1683 -.5681 .5760 .0993 .1025 28 LEU 28 .8475 -2.7185 999.9900 999.9900 .3346 -.5121 .2577 .2009 .2246 -.2156 29 ASN 29 1.0488 1.2520 999.9900 999.9900 .9106 1.0705 .1681 .3983 .3024 .7556 30 ASP 30 .9343 -1.0010 999.9900 999.9900 .4469 .1267 .4713 .4086 .4347 .2520 31 LEU 31 .8442 -1.2835 999.9900 999.9900 -.8739 -.4377 .4501 -.0668 .1486 -.1860 32 LYS 32 .9451 1.1488 999.9900 .1731 .1791 .5238 -1.0182 .2290 -.2907 .2614 33 LYS 33 .7090 -1.9682 999.9900 -.4035 -.8987 -.5930 .3323 .3089 .3187 -.3320 34 LYS 34 .8536 -.3256 999.9900 .8261 .2547 .4870 -.3699 -.1042 -.2149 .2801 35 LEU 35 .8475 .5236 999.9900 999.9900 -.8739 .1657 .1792 .6115 .4314 .2576 36 GLU 36 .6116 1.0212 999.9900 -1.0323 .5923 .2982 .2884 .3221 .3080 .3005 37 LEU 37 .6509 .3099 999.9900 999.9900 .2713 .4107 .3746 .6417 .5304 .4497 38 VAL 38 -1.1682 999.9900 .4980 999.9900 -.7002 -.4568 .4077 .6462 .5468 -.0633 39 VAL 39 -1.2342 999.9900 -.2457 999.9900 .7810 -.2330 .5338 .5924 .5680 .0855 40 GLY 40 1.1139 999.9900 999.9900 999.9900 .8277 .9708 .2941 .6922 .5153 .7320 41 THR 41 -.7170 999.9900 -.8810 999.9900 .5164 -.3605 .1716 .2616 .2241 -.1297 42 THR 42 -.7465 999.9900 .6346 999.9900 -.8522 -.3214 .5580 .4812 .5132 .0150 43 VAL 43 .9834 999.9900 .1416 999.9900 -1.8525 -.2425 .3160 .6098 .4874 .0397 44 ASP 44 .3915 -1.7105 999.9900 999.9900 .5733 -.2486 .2738 .6893 .5162 .0435 45 SER 45 .4533 999.9900 .3727 999.9900 .1597 .3286 -1.1485 .3743 -.2602 .0423 46 MET 46 -.5049 .5321 999.9900 .9587 .0476 .2584 -.0940 .6761 .3552 .2693 47 ARG 47 -.4155 .7037 999.9900 .1593 -.5739 .0066 .3085 .4200 .3736 .1088 48 ILE 48 .3059 .6122 999.9900 999.9900 -.7199 .0660 .3702 .4500 .4167 .2037 49 GLN 49 -.5591 -.5355 999.9900 1.3059 .2680 .1198 -.7779 .0698 -.2834 -.0381 50 LEU 50 -.0977 .5563 999.9900 999.9900 -.2790 .0599 -.2608 .5718 .2249 .0981 51 PHE 51 .0629 .5510 999.9900 999.9900 .1482 .2540 .3096 .5138 .4288 .3171 52 ASP 52 -2.5838 -1.3712 999.9900 999.9900 -1.5875 -1.8475 -.0214 .1460 .0762 -1.0836 53 GLY 53 -2.1575 999.9900 999.9900 999.9900 -2.3699 -2.2637 -.2375 -.2269 -.2316 -1.2479 54 ASP 54 -3.3417 -.5059 999.9900 999.9900 .6026 -1.0817 .3394 .2822 .3060 -.5247 55 ASP 55 -3.3417 -2.4630 999.9900 999.9900 -2.2874 -2.6974 .4989 -.0446 .1819 -1.5275 56 GLN 56 -.7555 1.0195 999.9900 1.3059 .6605 .5576 .1871 -.4007 -.1558 .3361 57 LEU 57 -.1479 .5563 999.9900 999.9900 -.7775 -.1230 .3592 .1904 .2608 .0361 58 LYS 58 -.4760 -.2562 999.9900 .8416 .8827 .3667 .1773 .5923 .4194 .3719 59 GLY 59 -.5999 999.9900 999.9900 999.9900 .6270 .0135 -.4841 .6488 .1453 .0479 60 GLU 60 -.7347 .8332 999.9900 -1.0323 .4526 -.1203 -.1793 .4067 .1625 -.0423 61 LEU 61 -3.7702 .8730 999.9900 999.9900 .7348 -.7208 .3409 .4430 .4005 -.2757 62 THR 62 -4.2065 999.9900 -.8810 999.9900 .5490 -1.5128 -.5214 -1.3528 -1.0063 -1.2825 63 ASP 63 -3.3417 -1.8420 999.9900 999.9900 .6587 -1.5084 .4950 .1989 .3222 -.7662 64 GLY 64 .1123 999.9900 999.9900 999.9900 -.3938 -.1408 .3357 .1835 .2511 .0594 65 ALA 65 -.6970 999.9900 999.9900 999.9900 -.1129 -.4049 .3130 .5097 .4277 .0032 66 LYS 66 -.3038 -1.9682 999.9900 .2495 .8827 -.1781 -.5768 -.2755 -.4011 -.2490 67 SER 67 -.8144 999.9900 .3727 999.9900 .5740 .0441 -.8481 .6454 .0231 -.0141 68 LEU 68 .8475 .8730 999.9900 999.9900 .9565 .8923 .4490 .6443 .5629 .7540 69 LYS 69 .8536 .7020 999.9900 .1731 -.2707 .3262 .5198 .6324 .5855 .3976 70 ASP 70 .9343 -.4551 999.9900 999.9900 .2628 .2473 .1875 .6145 .4366 .3088 71 LEU 71 -.2213 .8847 999.9900 999.9900 .7753 .4796 .4797 .6156 .5590 .5068 72 GLY 72 .3894 999.9900 999.9900 999.9900 .0036 .1965 .2870 .6826 .5068 .3407 73 VAL 73 -.1817 999.9900 .5873 999.9900 .7810 .3955 -.1256 .4046 .1836 .2931 74 ARG 74 -1.9585 .7735 999.9900 .6901 .4407 .1272 .1223 .5982 .3999 .1938 75 ASP 75 -.0277 -1.0518 999.9900 999.9900 .4469 -.2109 -1.7418 .4576 -.4588 -.3834 76 GLY 76 .6767 999.9900 999.9900 999.9900 .6890 .6829 .5853 .6266 .6083 .6444 77 TYR 77 -.1387 -2.6175 999.9900 999.9900 .7393 -.6723 -.5753 .6450 .1365 -.3894 78 ARG 78 -.4636 -.0184 999.9900 .7862 .7064 .3593 -1.2293 .3814 -.2897 .1355 79 ILE 79 .2768 -.2165 999.9900 999.9900 .4509 .1704 -2.4807 .1720 -.9333 -.3595 80 HIS 80 -.5132 .6357 999.9900 999.9900 -.3908 -.0894 -1.7910 .6678 -.3567 -.2783 81 ALA 81 -.8335 999.9900 999.9900 999.9900 .4419 -.1958 -1.0402 .6234 -.0698 -.2021 82 VAL 82 -.0582 999.9900 -.2457 999.9900 -.4490 -.2510 -1.1227 .4380 -.2123 -.2876 83 ASP 83 -.3819 -1.1062 999.9900 999.9900 .0868 -.4671 -.0005 .6485 .3781 -.1507 84 VAL 84 -.2954 999.9900 -.0276 999.9900 -.3121 -.2117 .5597 .6639 .6205 .1177 85 THR 85 .4802 999.9900 -.2947 999.9900 .6112 .2656 .4490 .4637 .4576 .3419 86 GLY 86 -.2001 999.9900 999.9900 999.9900 .7039 .2519 .6192 .6916 .6594 .4536 87 GLY 87 .5273 999.9900 999.9900 999.9900 .6890 .6082 .3658 .6725 .5362 .5637 88 ASN 88 -.2782 -2.7010 999.9900 999.9900 -.0278 -1.0023 .3714 .3026 .3313 -.4666 89 GLU 89 -1.6894 .4305 999.9900 -1.0323 .7127 -.3946 -.0136 .2755 .1550 -.2194 90 ASP 90 999.9900 -.5059 999.9900 999.9900 999.9900 -.5059 -.1219 .3887 .1699 -.0797 Means: -.3006 -.1671 -.1216 .2785 .1194 -.0632 -.1451 .4118 .1783 .0149 2.00 refined_1