1 MET 1 999.9900 -.5441 999.9900 .9587 .0476 .1540 .4159 .6686 .5538 .3093 2 GLY 2 -1.1293 999.9900 999.9900 999.9900 .7883 -.1705 -.2067 .5600 .2193 .0031 3 HIS 3 -.5497 .3722 999.9900 999.9900 .3381 .0535 .5617 .5373 .5475 .2519 4 HIS 4 -3.0884 .3722 999.9900 999.9900 -.1902 -.9688 -.0480 -.1452 -.1047 -.6199 5 HIS 5 -1.3805 .8055 999.9900 999.9900 -1.6368 -.7373 -.1424 .2311 .0755 -.4246 6 HIS 6 -1.0475 -.2312 999.9900 999.9900 -.1902 -.4896 .0247 .0837 .0591 -.2721 7 HIS 7 -.1684 .6357 999.9900 999.9900 -.1902 .0924 .0505 .5412 .3368 .1738 8 HIS 8 .1408 -.2312 999.9900 999.9900 -1.6368 -.5757 -.6666 .5773 .0590 -.3633 9 LEU 9 -1.6816 -3.3760 999.9900 999.9900 -.8739 -1.9772 -.8407 -.2700 -.5078 -1.4084 10 GLU 10 -1.6894 -1.4588 999.9900 -1.0323 .6424 -.8845 -1.3033 -.0598 -.5779 -.8169 11 MET 11 -.2651 -2.5481 999.9900 .9587 .0476 -.4517 -1.0328 .4757 -.1528 -.3940 12 ALA 12 -1.9568 999.9900 999.9900 999.9900 -.6283 -1.2926 .0816 .6726 .4263 -.4578 13 SER 13 -.3025 999.9900 -.7153 999.9900 .3749 -.2143 .1192 .4599 .3179 -.0128 14 GLU 14 -1.1689 .8034 999.9900 -1.0323 .0339 -.3410 .4710 .4396 .4527 -.0755 15 GLU 15 -.9070 1.0525 999.9900 -1.0323 -.4821 -.3422 .5571 .2650 .3867 -.0911 16 GLY 16 1.0023 999.9900 999.9900 999.9900 .0951 .5487 .4227 .6054 .5242 .5314 17 GLN 17 -.4791 -.6527 999.9900 1.3059 .6605 .2087 -.6120 .3017 -.0790 .0874 18 VAL 18 .1037 999.9900 -1.0788 999.9900 -.9137 -.6296 .2003 .1815 .1893 -.3014 19 ILE 19 -.0022 .6227 999.9900 999.9900 -.1449 .1585 .2745 .6492 .4931 .2799 20 ALA 20 -1.4499 999.9900 999.9900 999.9900 -.0105 -.7302 .3494 .6088 .5007 -.1256 21 CYS 21 -.0010 999.9900 .1296 999.9900 .5249 .2178 .0337 .6459 .3908 .2666 22 HIS 22 -.9209 .2086 999.9900 999.9900 .4328 -.0932 .5426 .5974 .5746 .1721 23 THR 23 .1314 999.9900 .0483 999.9900 .4476 .2091 .4960 .6717 .5985 .3590 24 VAL 24 -.2793 999.9900 -1.0788 999.9900 -.1376 -.4985 .4312 .4104 .4191 -.1308 25 GLU 25 .7157 -1.2470 999.9900 .3501 .6899 .1272 .1512 .0066 .0669 .1111 26 THR 26 .9379 999.9900 .8779 999.9900 .6695 .8285 .6096 .5177 .5560 .7225 27 TRP 27 .3500 .3450 999.9900 999.9900 .8342 .5097 .6447 .5654 .5984 .5479 28 ASN 28 1.1272 .2165 999.9900 999.9900 .1585 .5007 .6544 .6463 .6497 .5606 29 GLU 29 .7157 -.3559 999.9900 .3501 .1264 .2091 .5927 .6276 .6131 .3428 30 GLN 30 1.2265 .4956 999.9900 1.3059 -.5521 .6190 -.5366 .5098 .0738 .4082 31 LEU 31 1.1349 .8847 999.9900 999.9900 -.8739 .3819 -.7187 .5590 .0266 .1972 32 GLN 32 .8469 .3754 999.9900 1.3059 .2680 .6991 -.0689 .4441 .2304 .5286 33 LYS 33 .9480 .0632 999.9900 1.3036 -.3378 .6561 .6830 .4250 .5325 .6269 34 ALA 34 .9879 999.9900 999.9900 999.9900 .8152 .9016 .4939 .6135 .5637 .7276 35 ASN 35 -.1896 -1.5725 999.9900 999.9900 .1585 -.5345 .1016 .2593 .1936 -.2485 36 GLU 36 .8604 .7809 999.9900 .3501 .0339 .5063 .3796 .4396 .4146 .4741 37 SER 37 -.6681 999.9900 -.7153 999.9900 .7576 -.2086 .0699 .4963 .3186 -.0119 38 LYS 38 -1.0228 1.0562 999.9900 .9587 .6340 .5170 -1.0140 .5986 -.0733 .3099 39 THR 39 -.6341 999.9900 .6346 999.9900 .7246 .2417 -3.3828 .4501 -1.1470 -.4415 40 LEU 40 -.2022 -1.7966 999.9900 999.9900 -1.0998 -1.0329 -.3065 -.1757 -.2302 -.7162 41 VAL 41 .5686 999.9900 -1.0788 999.9900 .2144 -.0986 -.0620 .5301 .2834 .0345 42 VAL 42 .3894 999.9900 .1416 999.9900 -.3121 .0730 -.3699 .5733 .1803 .0845 43 VAL 43 .5332 999.9900 .1416 999.9900 -.2503 .1415 -.3735 .6055 .1976 .1313 44 ASP 44 -.0565 -1.4542 999.9900 999.9900 .1337 -.4590 -.2575 .4159 .1353 -.2437 45 PHE 45 -.2560 .9147 999.9900 999.9900 -2.2412 -.5275 -1.1410 .5283 -.1672 -.4390 46 THR 46 -.5830 999.9900 -.8810 999.9900 -1.3910 -.9517 -.3441 .2963 .0295 -.5806 47 ALA 47 -.7246 999.9900 999.9900 999.9900 .7881 .0317 -.6398 .2188 -.1390 -.0894 48 SER 48 .5661 999.9900 -.7153 999.9900 .3088 .0532 .3359 .4590 .4077 .1909 49 TRP 49 -1.3140 -2.2136 999.9900 999.9900 .5918 -.9786 .2390 .5118 .3981 -.4370 50 CYS 50 .3472 -1.0630 999.9900 .2382 -.6280 -.2764 .6712 .6639 .6669 .0382 51 GLY 51 -3.4864 999.9900 999.9900 999.9900 .6270 -1.4297 .3977 .3199 .3545 -.5354 52 PRO 52 .6171 999.9900 999.9900 999.9900 .6188 .6180 .5902 .4382 .5015 .5661 53 CYS 53 1.3086 -2.0054 999.9900 .2382 .2612 -.0493 .6121 .6024 .6064 .1695 54 ARG 54 .6655 .8024 999.9900 .6901 .2455 .6187 .5739 .6980 .6463 .6236 55 PHE 55 1.1962 .7639 999.9900 999.9900 -.0962 .6213 .5603 .6802 .6302 .6209 56 ILE 56 -1.3063 -.3981 999.9900 999.9900 .9338 -.2568 .3260 .4876 .4203 .0086 57 ALA 57 .6648 999.9900 999.9900 999.9900 .7458 .7053 -.7412 -.2868 -.4762 .0956 58 PRO 58 .6171 999.9900 999.9900 999.9900 .9143 .7657 .6565 .5829 .6136 .6927 59 PHE 59 .8041 .8308 999.9900 999.9900 .5495 .7281 .4980 .6014 .5583 .6568 60 PHE 60 .6090 .4845 999.9900 999.9900 .2172 .4369 .6536 .6130 .6299 .5154 61 ALA 61 .8001 999.9900 999.9900 999.9900 .4999 .6500 .6848 .6547 .6673 .6599 62 ASP 62 .9921 -.7325 999.9900 999.9900 -.5661 -.1022 .1092 .4610 .3144 .0527 63 LEU 63 .8786 .8847 999.9900 999.9900 .7348 .8327 .4735 .4370 .4522 .6817 64 ALA 64 .8001 999.9900 999.9900 999.9900 .4999 .6500 .4015 .6619 .5534 .5908 65 LYS 65 .0670 .8340 999.9900 -.0397 -.1497 .1344 .3852 .5490 .4807 .2294 66 LYS 66 .8536 .8596 999.9900 .4411 .2547 .5700 .5675 .5155 .5372 .5619 67 LEU 67 -1.5047 -1.4996 999.9900 999.9900 -.3368 -1.1137 .3453 .3372 .3406 -.5317 68 PRO 68 -1.3449 999.9900 999.9900 999.9900 .6931 -.3259 .6494 .6354 .6412 .1583 69 ASN 69 .0718 -.5828 999.9900 999.9900 .5588 .0159 .0075 .5940 .3496 .1299 70 VAL 70 .4158 999.9900 .5873 999.9900 .6734 .5588 -.1726 .5953 .2753 .4198 71 LEU 71 -.4065 -2.0611 999.9900 999.9900 .3346 -.7110 -.1236 .3013 .1242 -.3911 72 PHE 72 .0966 .0765 999.9900 999.9900 .6382 .2705 .1031 .5349 .3550 .2899 73 LEU 73 -.7369 -1.5262 999.9900 999.9900 -1.0998 -1.1209 -.1292 .0564 -.0209 -.6871 74 LYS 74 -.7885 1.0637 999.9900 -.4035 -1.0384 -.3140 -3.6012 .3625 -1.2891 -.6870 75 VAL 75 .4077 999.9900 1.0696 999.9900 .4426 .6399 -.0041 .6488 .3767 .5129 76 ASP 76 -.1054 -1.1062 999.9900 999.9900 -.0689 -.4268 -.3140 .5618 .1969 -.2065 77 THR 77 -.3004 999.9900 -.8810 999.9900 .3342 -.2824 .5626 .2867 .4017 .0004 78 ASP 78 .2706 -.7325 999.9900 999.9900 -1.8780 -.7800 .2999 .2704 .2827 -.3539 79 GLU 79 -1.4314 .6687 999.9900 .3501 -.3220 -.1836 .0597 .4152 .2671 -.0433 80 LEU 80 -1.8089 -1.5832 999.9900 999.9900 .4227 -.9898 -.0547 .6080 .3319 -.4832 81 LYS 81 .8536 .0632 999.9900 .9587 -.1497 .5369 .5348 .6237 .5866 .5490 82 SER 82 1.1864 999.9900 -.0289 999.9900 .5215 .5597 .4752 .6472 .5756 .5603 83 VAL 83 1.0462 999.9900 .5873 999.9900 .7810 .8049 .6016 .6456 .6273 .7323 84 ALA 84 .9879 999.9900 999.9900 999.9900 .3801 .6840 .5551 .7013 .6404 .6561 85 SER 85 .5030 999.9900 .3727 999.9900 -.7427 .0443 .3949 .6438 .5401 .2343 86 ASP 86 1.3227 -.2599 999.9900 999.9900 .8104 .6244 .3366 .4536 .4049 .5327 87 TRP 87 -1.1250 .6993 999.9900 999.9900 .8342 .1362 .5829 .5630 .5713 .3109 88 ALA 88 -3.4646 999.9900 999.9900 999.9900 -.0105 -1.7376 .1066 .2695 .2016 -.7748 89 ILE 89 -.7728 .2838 999.9900 999.9900 .4089 -.0267 .3114 .5899 .4738 .1642 90 GLN 90 -1.0351 .6816 999.9900 1.3059 1.1269 .5198 .5007 .6942 .6136 .5457 91 ALA 91 -1.1160 999.9900 999.9900 999.9900 -.8374 -.9767 .3844 .6498 .5392 -.2298 92 MET 92 -.0824 .6585 999.9900 .9587 -1.9874 -.1132 .3717 .2811 .3189 .0334 93 PRO 93 -1.0936 999.9900 999.9900 999.9900 .1827 -.4555 -.5291 .6743 .1729 -.1914 94 THR 94 .4909 999.9900 .4804 999.9900 .1092 .3602 -.6467 .5926 .0763 .2053 95 PHE 95 -.2457 .1033 999.9900 999.9900 -.0962 -.0795 -3.1546 .2171 -1.1878 -.6352 96 MET 96 -.7108 .0095 999.9900 .9587 -1.9874 -.4325 -1.2246 -.2339 -.6467 -.5314 97 PHE 97 -.2457 .1608 999.9900 999.9900 .7573 .2241 -2.2003 .1534 -.8273 -.2749 98 LEU 98 -1.1512 -2.5464 999.9900 999.9900 -.0758 -1.2578 -1.8557 .2941 -.6017 -1.0670 99 LYS 99 -.4529 .4325 999.9900 .1731 -1.2036 -.1756 -1.2114 .2952 -.3326 -.2563 100 GLU 100 -1.6894 1.1195 999.9900 -1.0323 -.6780 -.5700 .3103 .0534 .1604 -.3194 101 GLY 101 1.0314 999.9900 999.9900 999.9900 .8277 .9295 .5634 .6787 .6275 .7753 102 LYS 102 -.3350 .4914 999.9900 1.3578 -1.6664 .2411 .5417 .3179 .4111 .2950 103 ILE 103 -1.3252 .9074 999.9900 999.9900 -.4906 -.3028 .5479 .5617 .5559 .0402 104 LEU 104 -2.8468 .8847 999.9900 999.9900 -.9806 -.9809 .3378 .6615 .5266 -.3887 105 ASP 105 -.7005 -2.4630 999.9900 999.9900 .6026 -.8537 .4027 .6044 .5203 -.3108 106 LYS 106 -.2799 -.2178 999.9900 .4411 -.8987 -.1028 .0856 .4611 .3046 .0047 107 VAL 107 .3894 999.9900 .4980 999.9900 .6959 .5278 -.4815 .2531 -.0530 .2710 108 VAL 108 .2313 999.9900 -1.0788 999.9900 .6503 -.0657 -.0136 .4587 .2619 .0496 109 GLY 109 -.5702 999.9900 999.9900 999.9900 .8897 .1597 .1681 .5170 .3620 .2512 110 ALA 110 -1.5214 999.9900 999.9900 999.9900 -.1129 -.8171 -.6972 .5270 .0169 -.4511 111 LYS 111 -.9887 1.2989 999.9900 1.0897 -1.4057 .2168 -.8009 .4493 -.0717 .1046 112 LYS 112 1.0838 -1.8181 999.9900 1.1993 .6576 .4644 .4194 -.1045 .1138 .3767 113 ASP 113 .6354 -.2599 999.9900 999.9900 -.5661 -.0635 .6525 .6048 .6246 .2133 114 GLU 114 .6116 -.3719 999.9900 -1.0323 .2865 -.1265 .6000 .6077 .6045 .1169 115 LEU 115 .8182 .5315 999.9900 999.9900 .4504 .6001 .3438 .5090 .4402 .5306 116 GLN 116 1.0064 1.1250 999.9900 1.3059 .5636 1.0002 .5929 .6171 .6071 .8685 117 SER 117 1.0911 999.9900 .3727 999.9900 .7576 .7405 .4576 .6505 .5701 .6659 118 THR 118 .7717 999.9900 .2916 999.9900 -.6102 .1511 .5447 .5964 .5749 .3189 119 ILE 119 1.0067 -.0177 999.9900 999.9900 .7362 .5750 .5426 .5875 .5688 .5710 120 ALA 120 .8001 999.9900 999.9900 999.9900 -.4068 .1966 .6714 .6882 .6812 .4382 121 LYS 121 1.0429 .8596 999.9900 -.4035 .6340 .3459 .3482 .3788 .3661 .3509 122 HIS 122 .1079 .5385 999.9900 999.9900 .5185 .3883 .4239 .3304 .3693 .3838 123 LEU 123 -1.4617 -1.6805 999.9900 999.9900 .7753 -.7890 -.3204 .4901 .1524 -.4394 124 ALA 124 999.9900 999.9900 999.9900 999.9900 999.9900 .0000 .2451 .3238 .2901 .2845 Means: -.1456 -.1601 -.0841 .4916 .0270 -.0161 .0116 .4533 .2687 .0807 2.00 refined_1