1 MET 1 999.9900 -.1452 999.9900 .9587 .8447 .5527 .3644 .6298 .5092 .5305 2 ALA 2 -2.2093 999.9900 999.9900 999.9900 -1.6579 -1.9336 .3869 .4072 .3987 -.7683 3 ASP 3 -3.3417 -.3515 999.9900 999.9900 -.1878 -1.2937 .3383 -.2640 -.0131 -.7613 4 THR 4 .9379 999.9900 .2916 999.9900 .6695 .6330 -.4698 .5484 .1241 .3955 5 GLY 5 -.4622 999.9900 999.9900 999.9900 .0351 -.2135 -.0384 .4181 .2152 -.0118 6 GLU 6 -3.2255 .8034 999.9900 1.7325 .3568 -.0832 .0057 .0381 .0246 -.0482 7 VAL 7 -.0582 999.9900 .1416 999.9900 .6503 .2446 -.0030 .5092 .2958 .2480 8 GLN 8 -.4791 -.4838 999.9900 1.3059 .1188 .1154 -.7148 .6233 .0658 .0617 9 PHE 9 .1414 .7639 999.9900 999.9900 .7573 .5542 .2634 .3210 .2970 .4494 10 MET 10 -.1902 -.2135 999.9900 2.2863 -1.9874 -.0262 .2663 .3777 .3313 .0899 11 LYS 11 -.3099 -2.4344 999.9900 .1140 -.4892 -.6011 -.3005 .0413 -.1011 -.4664 12 PRO 12 -1.9661 999.9900 999.9900 999.9900 -.1935 -1.0798 -.0802 .5893 .3103 -.4126 13 PHE 13 .0966 -.9090 999.9900 999.9900 1.0159 .0678 .4921 .5052 .4997 .2402 14 ILE 14 .2768 .6227 999.9900 999.9900 -1.0155 -.0387 .6082 .5277 .5613 .2040 15 SER 15 .8349 999.9900 -.7153 999.9900 .3425 .1540 -.0824 .1110 .0304 .0981 16 GLU 16 1.0761 .7809 999.9900 -1.0323 -.5746 .0625 .1792 .2238 .2052 .1088 17 LYS 17 -2.0221 .9683 999.9900 .6177 .1791 .0722 .3383 .3854 .3658 .1549 18 SER 18 -.1309 999.9900 .3727 999.9900 -1.1621 -.3067 .4492 .6183 .5479 .0295 19 SER 19 .7489 999.9900 -.0289 999.9900 .8922 .5374 .4860 .5868 .5448 .5370 20 LYS 20 -2.1934 -.0150 999.9900 .7677 .1791 -.0988 .1882 .6519 .4587 .0495 21 SER 21 -.0420 999.9900 .3727 999.9900 .6931 .3413 .0637 .4039 .2622 .2983 22 LEU 22 -.0792 -1.4036 999.9900 999.9900 -.6084 -.6970 -.8048 -.1658 -.4320 -.6123 23 GLU 23 -1.3222 -2.8418 999.9900 -1.0323 -1.0906 -1.5717 .0237 -.3612 -.2008 -1.1041 24 ILE 24 -.1621 -.0177 999.9900 999.9900 .4912 .1038 .4563 .5820 .5296 .2699 25 PRO 25 .5449 999.9900 999.9900 999.9900 -.1935 .1757 .3544 .6099 .5034 .3289 26 LEU 26 .2872 .8730 999.9900 999.9900 .2381 .4661 .5221 .4956 .5067 .4832 27 GLY 27 .5723 999.9900 999.9900 999.9900 -.1733 .1995 .4155 .6471 .5442 .3654 28 PHE 28 -.0639 -3.6820 999.9900 999.9900 .2172 -1.1762 .3967 -.2485 .0203 -.6761 29 ASN 29 1.1272 .1037 999.9900 999.9900 .1585 .4631 .6076 .1699 .3523 .4334 30 GLU 30 .0468 .7809 999.9900 -1.0323 .3568 .0380 .3643 .4981 .4423 .1691 31 TYR 31 .3338 .7421 999.9900 999.9900 .3421 .4726 .1989 .5395 .3976 .4313 32 PHE 32 -2.2209 -.0709 999.9900 999.9900 -2.2412 -1.5110 .2639 .1673 .2075 -.8203 33 PRO 33 -.7236 999.9900 999.9900 999.9900 -.8366 -.7801 -1.8792 .1944 -.6696 -.8112 34 ALA 34 -.3936 999.9900 999.9900 999.9900 -1.8670 -1.1303 .4732 .5252 .5035 -.3155 35 PRO 35 .4011 999.9900 999.9900 999.9900 -.4005 .0003 .2739 .1520 .2028 .1066 36 PHE 36 -.8715 -.7766 999.9900 999.9900 .2172 -.4769 -.5034 .3718 .0071 -.3125 37 PRO 37 -1.1449 999.9900 999.9900 999.9900 .4496 -.3476 -.4684 .6446 .1808 -.1298 38 ILE 38 -.2490 -.0177 999.9900 999.9900 -.1449 -.1372 .1778 .3674 .2884 .0267 39 THR 39 .3976 999.9900 -.2947 999.9900 .2932 .1320 .1029 .4562 .3090 .1910 40 VAL 40 -.0523 999.9900 .6672 999.9900 .5258 .3803 -.1163 -.7095 -.4623 .0630 41 ASP 41 -.9509 -.9533 999.9900 999.9900 -1.3622 -1.0888 .3392 .3967 .3727 -.5061 42 LEU 42 .1006 .8730 999.9900 999.9900 -.2242 .2498 -.0743 .2448 .1118 .1840 43 LEU 43 -.3896 -2.1315 999.9900 999.9900 -.8739 -1.1317 -1.2465 .1118 -.4542 -.9060 44 ASP 44 -.6569 -.5889 999.9900 999.9900 -.4783 -.5747 -.2847 .3428 .0813 -.3332 45 TYR 45 .3981 .4960 999.9900 999.9900 .6556 .5165 .4299 .3979 .4112 .4755 46 SER 46 -.0963 999.9900 -.7153 999.9900 -.6377 -.4831 .4389 .5465 .5017 -.0928 47 GLY 47 -1.2283 999.9900 999.9900 999.9900 .6270 -.3007 .5922 .5731 .5816 .1410 48 ARG 48 -.9010 -2.3766 999.9900 .7862 -.4506 -.4312 -.5384 -.0039 -.2266 -.3854 49 SER 49 -.5771 999.9900 .3727 999.9900 -.0193 -.0746 -.1469 .6475 .3165 .0554 50 TRP 50 -.3875 -1.0414 999.9900 999.9900 .2792 -.3832 -.7009 .4693 -.0183 -.2763 51 THR 51 -.2319 999.9900 .7650 999.9900 -.2561 .0923 -.4888 .4047 .0324 .0386 52 VAL 52 -.3637 999.9900 -.0276 999.9900 .5258 .0449 -.6307 .5356 .0496 .0079 53 ARG 53 -.5160 .7158 999.9900 .5548 .5640 .3747 .0586 .5745 .3596 .3581 54 MET 54 -.3503 .5321 999.9900 .9587 -.8385 .0755 -.1760 .5356 .2391 .1103 55 LYS 55 -.2023 .8596 999.9900 -.0770 -2.6618 -.4317 -.3845 .3141 .0230 -.3184 56 LYS 56 -.4232 -.9203 999.9900 1.4618 -.5755 .2009 -5.7699 -.0205 -2.4161 -.6837 57 ARG 57 -.9010 -1.0788 999.9900 .1593 -.3418 -.4006 -.9980 .4188 -.1716 -.3689 58 GLY 58 -1.9441 999.9900 999.9900 999.9900 -.3938 -1.1689 -2.8638 .4686 -1.0125 -1.1833 59 GLU 59 -1.1689 1.1195 999.9900 -1.0323 -1.0906 -.5431 .3072 .6728 .5205 -.1987 60 LYS 60 -.8956 .1550 999.9900 .3240 .6340 .1083 .5774 .5543 .5639 .2390 61 VAL 61 -.3909 999.9900 .8662 999.9900 -2.9040 -.8096 -.1658 .4723 .2064 -.4245 62 PHE 62 -.2058 -.4548 999.9900 999.9900 -1.2178 -.6261 -1.3018 .2051 -.4228 -.5950 63 LEU 63 -.7094 -1.2835 999.9900 999.9900 -3.2047 -1.7325 -.9852 -.6816 -.8081 -1.3729 64 THR 64 -4.2065 999.9900 -.2947 999.9900 -.2561 -1.5858 -.0545 -.4974 -.3129 -1.0619 65 VAL 65 -1.2071 999.9900 -1.0788 999.9900 -2.9040 -1.7300 -.6965 .4073 -.0526 -1.0958 66 GLY 66 -1.3851 999.9900 999.9900 999.9900 -1.5458 -1.4654 -1.0643 .2464 -.3361 -.9372 67 TRP 67 .2222 .0052 999.9900 999.9900 -1.6678 -.4801 .0523 .0917 .0753 -.2593 68 GLU 68 .8733 .3424 999.9900 -1.0323 .3899 .1433 -.0662 .5573 .2975 .1774 69 ASN 69 1.3908 .3924 999.9900 999.9900 .4442 .7425 -.1355 .5365 .2565 .5257 70 PHE 70 .6259 .8308 999.9900 999.9900 -.0075 .4831 .4014 .4842 .4497 .4670 71 VAL 71 .9834 999.9900 -.2457 999.9900 .5258 .4212 .0644 .4976 .3171 .3651 72 LYS 72 .8536 1.2989 999.9900 1.2950 -2.0338 .5417 .6434 .4323 .5202 .5406 73 ASP 73 1.3227 -1.6521 999.9900 999.9900 .5431 .0713 -.5062 .5830 .1292 .0581 74 ASN 74 -.3337 -1.0148 999.9900 999.9900 -1.0852 -.8112 .4612 .5582 .5178 -.2829 75 ASN 75 -1.7258 -.0252 999.9900 999.9900 -.5831 -.7780 -.1637 .1296 .0074 -.4736 76 LEU 76 -.1897 -1.9410 999.9900 999.9900 .4774 -.5511 -.9662 -.0057 -.4059 -.5250 77 GLU 77 -2.1524 -.3402 999.9900 1.1588 -1.0906 -.6061 .3484 .3647 .3579 -.2852 78 ASP 78 -1.3872 -1.2961 999.9900 999.9900 -.0689 -.9174 -.1397 .4957 .2310 -.4792 79 GLY 79 -1.3026 999.9900 999.9900 999.9900 -1.2432 -1.2729 .2547 .4836 .3818 -.4519 80 LYS 80 -.4232 1.1488 999.9900 .5131 .0525 .3609 .1199 .5108 .3479 .3479 81 TYR 81 .5758 .8258 999.9900 999.9900 .3421 .5812 -.4543 .4052 .0470 .3389 82 LEU 82 -.4738 -1.9410 999.9900 999.9900 .7949 -.5400 .0900 .1411 .1198 -.2778 83 GLN 83 -.1803 1.1815 999.9900 2.7911 -.7286 .7659 -.1970 .2853 .0844 .5253 84 PHE 84 -.2255 .9147 999.9900 999.9900 -.9498 -.0869 -.6708 .2434 -.1375 -.1376 85 ILE 85 .0718 .6227 999.9900 999.9900 .6034 .4326 -.3763 .3728 .0607 .2589 86 TYR 86 .0686 -.3337 999.9900 999.9900 -1.9776 -.7476 .2470 -.6415 -.2713 -.5274 87 ASP 87 -2.8635 -1.6521 999.9900 999.9900 -2.2874 -2.2677 -.5880 -.6472 -.6225 -1.6076 88 ARG 88 -2.0927 .1080 999.9900 .9503 .7064 .1245 .5389 -.1415 .1420 .1457 89 ASP 89 -.7005 -.3302 999.9900 999.9900 .5121 -.1729 -4.1438 .4202 -1.4815 -.8484 90 ARG 90 -2.0927 .1897 999.9900 1.0005 -.4506 -.0705 .1997 .5590 .4093 .0580 91 THR 91 -.1996 999.9900 -.8810 999.9900 -2.0584 -1.0463 -.2301 .0165 -.0862 -.6705 92 PHE 92 .0058 .3647 999.9900 999.9900 .0736 .1480 -.3248 .5655 .1946 .1370 93 TYR 93 -.1387 -.3337 999.9900 999.9900 -1.9776 -.8167 .4033 .2443 .3106 -.3605 94 VAL 94 .2313 999.9900 .4980 999.9900 -.3781 .1171 .3694 .6107 .5101 .2662 95 ILE 95 .2593 -2.2551 999.9900 999.9900 -1.0155 -1.0038 .0595 .1197 .0946 -.5664 96 ILE 96 -.1535 -.3981 999.9900 999.9900 -.5989 -.3835 .2983 .3710 .3407 -.0962 97 TYR 97 -.5773 .2775 999.9900 999.9900 -1.9776 -.7592 .3192 .3550 .3401 -.3207 98 GLY 98 -2.9723 999.9900 999.9900 999.9900 -2.9933 -2.9828 .0553 .0683 .0625 -1.4605 99 HIS 99 .0561 -.0314 999.9900 999.9900 .2322 .0856 .3274 .3525 .3420 .1873 100 ASN 100 -.9968 -1.4522 999.9900 999.9900 .5940 -.6183 .3802 .3132 .3411 -.2323 101 MET 101 -.6343 -1.1990 999.9900 1.7963 .6113 .1436 -.1124 .5367 .2662 .1664 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 .0464 .4211 .2605 .1991 Means: -.5016 -.2999 .0103 .6349 -.4160 -.2680 -.1508 .3130 .1188 -.1341 2.00 refined_1