1 MET 1 999.9900 -2.5481 999.9900 .9587 -1.2625 -.9507 .3336 .3271 .3301 -.4383 2 THR 2 -1.5232 999.9900 .7650 999.9900 -2.0584 -.9389 -.3855 .2644 -.0064 -.5875 3 GLU 3 -2.3953 .7809 999.9900 -1.0323 -1.0906 -.9343 -.3614 .1655 -.0541 -.6555 4 VAL 4 -.0145 999.9900 .1416 999.9900 .3189 .1487 -1.0750 .3253 -.2581 -.0607 5 TYR 5 .2641 -4.1972 999.9900 999.9900 -.7591 -1.5640 -.1778 -1.1680 -.7554 -1.2076 6 ASP 6 .1056 -1.1646 999.9900 999.9900 .6026 -.1521 -1.0881 -.1968 -.5682 -.3483 7 LEU 7 -.3896 -1.9980 999.9900 999.9900 -3.2047 -1.8641 -.5321 .1770 -.1185 -1.1895 8 GLU 8 -1.1136 .8332 999.9900 -1.0323 -1.2865 -.6498 -2.0204 .1568 -.7504 -.7438 9 ILE 9 -.1408 -.0177 999.9900 999.9900 -.5989 -.2525 -.5781 .5368 .0722 -.1598 10 THR 10 .3976 999.9900 -.8810 999.9900 .1092 -.1247 -2.3581 .4750 -.7055 -.4515 11 THR 11 -.8088 999.9900 -.8810 999.9900 .8957 -.2647 -1.9179 .0239 -.7852 -.5376 12 ASN 12 .2469 -1.1653 999.9900 999.9900 .3587 -.1866 .5834 .6083 .5979 .1264 13 ALA 13 -1.0797 999.9900 999.9900 999.9900 -.0105 -.5451 .3310 .5766 .4743 -.0456 14 THR 14 .4171 999.9900 -.2947 999.9900 -.0562 .0220 -.2942 .5856 .2190 .0715 15 ASP 15 -.4109 -.2599 999.9900 999.9900 .4469 -.0746 .2179 .5821 .4304 .1152 16 PHE 16 -.2560 .8308 999.9900 999.9900 .0736 .2161 .4474 .4278 .4359 .3047 17 PRO 17 -.5949 999.9900 999.9900 999.9900 -.4005 -.4977 -.0208 .5117 .2898 -.1261 18 MET 18 -.3206 .5321 999.9900 .9587 .3104 .3702 -.4088 .6732 .2223 .2908 19 GLU 19 -.6642 -1.0866 999.9900 -1.0323 -1.5390 -1.0805 -1.7531 .1943 -.6171 -.9801 20 LYS 20 -.4160 -.2695 999.9900 .5761 .0060 .0945 -.2312 .3323 .0975 .0819 21 LYS 21 -.3350 .8340 999.9900 .1731 .2547 .2200 .4001 .5774 .5035 .2968 22 TYR 22 .1219 .8376 999.9900 999.9900 .2769 .4121 .5969 .1294 .3242 .3925 23 PRO 23 .0120 999.9900 999.9900 999.9900 .5793 .2956 .6827 .5655 .6143 .4599 24 ALA 24 -.1113 999.9900 999.9900 999.9900 .6390 .2639 .4572 .5295 .4994 .3786 25 GLY 25 -.2842 999.9900 999.9900 999.9900 .0351 -.1245 .6169 .6315 .6250 .2498 26 MET 26 -1.3694 -.1672 999.9900 1.7963 .4206 .1701 .2737 .5059 .4091 .2433 27 SER 27 .1093 999.9900 -.7153 999.9900 .3425 -.0879 .0834 .6606 .4201 .0961 28 LEU 28 .4996 -2.7185 999.9900 999.9900 .6708 -.5160 .5126 .4161 .4563 -.1239 29 ASN 29 1.1678 1.2520 999.9900 999.9900 .8079 1.0759 .0526 .2063 .1422 .6973 30 ASP 30 -.2299 -1.3328 999.9900 999.9900 .6310 -.3106 .0518 .5880 .3646 -.0584 31 LEU 31 .9913 -1.4036 999.9900 999.9900 .7753 .1210 .5560 .4467 .4922 .2731 32 LYS 32 1.2214 .1550 999.9900 .4996 .6340 .6019 -.2023 .1547 .0060 .4232 33 LYS 33 .4938 -1.9682 999.9900 -.4035 -.3378 -.5239 .4135 .3432 .3725 -.2661 34 LYS 34 .0419 -.3256 999.9900 .1731 .2547 .0634 -1.9292 -.3295 -.9960 -.2774 35 LEU 35 .6509 .3419 999.9900 999.9900 -2.5031 -.5034 -.7573 -.3113 -.4971 -.5158 36 GLU 36 .8604 .4819 999.9900 -1.0323 .3568 .1667 .2842 .3976 .3503 .2247 37 LEU 37 1.1349 .5315 999.9900 999.9900 -.1229 .5145 .4996 .6115 .5649 .5309 38 VAL 38 -.1540 999.9900 .4980 999.9900 -1.0415 -.2325 .5205 .6648 .6047 .0975 39 VAL 39 -1.2342 999.9900 -.0276 999.9900 -.1376 -.4665 .2775 .5535 .4385 -.1137 40 GLY 40 .8709 999.9900 999.9900 999.9900 .7883 .8296 .5966 .6453 .6237 .7253 41 THR 41 -.4564 999.9900 .0483 999.9900 .9813 .1911 .1102 .2944 .2177 .1956 42 THR 42 .2328 999.9900 -.8810 999.9900 -2.7258 -1.1247 .3673 .3236 .3418 -.5366 43 VAL 43 .8065 999.9900 -.5532 999.9900 -1.3636 -.3701 .0657 .3278 .2186 -.1433 44 ASP 44 .6201 -1.6521 999.9900 999.9900 -.2530 -.4283 -.2443 .6171 .2582 -.1824 45 SER 45 .1093 999.9900 -.0289 999.9900 -.6377 -.1858 -1.9503 -.0244 -.8269 -.5064 46 MET 46 -.5881 .5321 999.9900 1.7963 -1.9874 -.0618 .4212 .4888 .4606 .1105 47 ARG 47 -.4945 1.1699 999.9900 .1593 -.1565 .1675 -.2521 .0804 -.0581 .0951 48 ILE 48 .3408 -.0177 999.9900 999.9900 .5300 .2843 .1851 .6134 .4350 .3303 49 GLN 49 -.4424 -.5355 999.9900 1.3059 .6133 .2353 .4678 .4770 .4732 .3143 50 LEU 50 -.0536 -2.0611 999.9900 999.9900 -3.2047 -1.7731 -.5820 .6309 .1255 -1.0541 51 PHE 51 -.0803 .1972 999.9900 999.9900 -1.5955 -.4929 -1.4675 .0571 -.5781 -.5778 52 ASP 52 -2.3854 -1.0010 999.9900 999.9900 -1.8780 -1.7548 -.1957 .0601 -.0465 -1.0800 53 GLY 53 -.5009 999.9900 999.9900 999.9900 -2.0052 -1.2530 -.0660 -.6443 -.3873 -.8041 54 ASP 54 -.1859 -1.7105 999.9900 999.9900 -1.1781 -1.0248 -.4763 .2145 -.0733 -.6672 55 ASP 55 1.1359 -.2599 999.9900 999.9900 -.7687 .0357 .4538 .4414 .4466 .2005 56 GLN 56 -.5881 -.1712 999.9900 1.3059 .2680 .2037 .5065 .2538 .3591 .2625 57 LEU 57 -.1836 -1.4036 999.9900 999.9900 -.1229 -.5700 -.1043 .0491 -.0148 -.3531 58 LYS 58 .0419 .0632 999.9900 -.0397 .8827 .1816 -1.4631 .6740 -.2164 .0170 59 GLY 59 -.0934 999.9900 999.9900 999.9900 .6270 .2668 -1.5394 .5961 -.3530 -.1024 60 GLU 60 -.6163 .8225 999.9900 -1.0323 .6899 -.0340 -1.4877 .2933 -.4488 -.2218 61 LEU 61 -3.7702 -1.6805 999.9900 999.9900 .3346 -1.7053 .1070 .0991 .1024 -.9820 62 THR 62 -4.2065 999.9900 -.8810 999.9900 -.6102 -1.8993 -.3407 -1.2572 -.8753 -1.4591 63 ASP 63 .0771 -.3623 999.9900 999.9900 .6310 .1152 -.9883 .0557 -.3793 -.1174 64 GLY 64 -.5999 999.9900 999.9900 999.9900 -1.0172 -.8085 .0149 .7024 .3968 -.2249 65 ALA 65 -.4579 999.9900 999.9900 999.9900 .6390 .0906 .4360 .6040 .5340 .3053 66 LYS 66 -.6439 -.4196 999.9900 .1731 -.6710 -.2777 .2090 .0742 .1304 -.1579 67 SER 67 -.2386 999.9900 -.7153 999.9900 .3088 -.2150 .0720 .3299 .2224 -.0487 68 LEU 68 .8475 -1.8410 999.9900 999.9900 .9565 -.0123 .1637 .5770 .4048 .1407 69 LYS 69 .8536 .8340 999.9900 .4411 .7460 .6632 .3089 .6189 .4897 .6062 70 ASP 70 .6418 -1.4116 999.9900 999.9900 -.6624 -.4774 .5318 .5823 .5613 -.0636 71 LEU 71 -.2213 .6236 999.9900 999.9900 .6926 .3650 .0730 .5196 .3335 .3375 72 GLY 72 .4052 999.9900 999.9900 999.9900 .4303 .4178 .3519 .6630 .5247 .4626 73 VAL 73 .4077 999.9900 -1.0788 999.9900 .7810 .0366 .5194 .3944 .4465 .2048 74 ARG 74 -1.1554 1.0644 999.9900 .6901 .6379 .3854 .3967 .6063 .5190 .4186 75 ASP 75 -.3275 -1.0518 999.9900 999.9900 .6310 -.2494 .2245 .6146 .4521 .0182 76 GLY 76 1.1139 999.9900 999.9900 999.9900 .8277 .9708 .6077 .6972 .6574 .8116 77 TYR 77 -.7539 -1.2283 999.9900 999.9900 -.7591 -.9138 -.3904 .3825 .0605 -.5498 78 ARG 78 -.5160 .6306 999.9900 .6901 .6017 .4193 -.5328 .6019 .1291 .3094 79 ILE 79 .1597 -.0177 999.9900 999.9900 .1689 .1036 -1.5516 .3660 -.4330 -.1749 80 HIS 80 -.8113 .6357 999.9900 999.9900 -.1902 -.1219 -1.3014 .4036 -.3068 -.2527 81 ALA 81 -.9001 999.9900 999.9900 999.9900 .3365 -.2818 -.7473 .5810 .0275 -.1825 82 VAL 82 -.4049 999.9900 -1.0788 999.9900 .6959 -.2626 -.2717 .5515 .2085 -.1016 83 ASP 83 -.1512 -1.4542 999.9900 999.9900 .8104 -.2650 .2880 .6344 .4900 .0255 84 VAL 84 -1.1682 999.9900 .3968 999.9900 -.8010 -.5242 .6022 .6810 .6482 -.0578 85 THR 85 .3736 999.9900 -.8810 999.9900 .1092 -.1327 .4942 .4725 .4816 .1137 86 GLY 86 -.2001 999.9900 999.9900 999.9900 .2782 .0390 .5500 .6821 .6234 .3275 87 GLY 87 -.4374 999.9900 999.9900 999.9900 .0351 -.2011 .2010 .6231 .4355 .1054 88 ASN 88 -.1778 -.0024 999.9900 999.9900 -.1777 -.1193 .3766 .5648 .4864 .1167 89 GLU 89 -3.2255 -.4402 999.9900 -1.0323 .1264 -1.1429 -.2380 -.2000 -.2158 -.8349 90 ASP 90 999.9900 -.9533 999.9900 999.9900 999.9900 -.9533 -1.3849 .2690 -.4398 -.6897 Means: -.2626 -.4617 -.3916 .2409 -.1485 -.2150 -.1764 .3501 .1294 -.0974 2.00 refined_18