1 GLU 1 999.9900 .4305 999.9900 -1.0323 .2491 -.1176 -.0579 .6797 .3444 .0538 2 ALA 2 -1.1751 999.9900 999.9900 999.9900 .3801 -.3975 -.2599 .6489 .2702 -.1015 3 GLU 3 -3.2255 1.0525 999.9900 -1.0323 -1.0906 -1.0740 .0274 .1507 .0993 -.6863 4 VAL 4 -1.1312 999.9900 -1.0788 999.9900 -1.3636 -1.1912 -.9329 .4005 -.1551 -.8212 5 HIS 5 -2.1861 -3.1083 999.9900 999.9900 .8552 -1.4797 .0326 .1812 .1193 -.8451 6 ASN 6 -3.4329 1.2520 999.9900 999.9900 .5940 -.5289 .1651 .1204 .1390 -.2603 7 GLN 7 -1.7386 .5350 999.9900 1.3059 .6605 .1907 .1785 .3731 .2920 .2191 8 LEU 8 -.1775 -1.8410 999.9900 999.9900 .7753 -.4144 -.4197 .0478 -.1470 -.3230 9 GLU 9 -.5440 1.1195 999.9900 -1.0323 1.0761 .1548 -2.3583 .4658 -.7109 -.2122 10 ILE 10 .0813 .6227 999.9900 999.9900 -1.0155 -.1038 -.0826 .6581 .3494 .0528 11 LYS 11 -.2345 -.5490 999.9900 -.0397 .1791 -.1368 -.4849 -.1809 -.3076 -.1928 12 PHE 12 -.2457 .8396 999.9900 999.9900 .2172 .2704 .1742 .4162 .3154 .2803 13 ARG 13 -.5160 .8949 999.9900 .1593 -.5739 .0247 -1.2703 .3088 -.3492 -.1197 14 LEU 14 -.6961 -1.6805 999.9900 999.9900 .1315 -.7484 .3641 .5683 .4832 -.2625 15 THR 15 .1314 999.9900 -.8810 999.9900 .4476 -.1007 .4288 .4183 .4227 .1090 16 ASP 16 .1806 -1.7735 999.9900 999.9900 -.1266 -.5732 .6709 .5538 .6026 -.0989 17 GLY 17 .7683 999.9900 999.9900 999.9900 .4101 .5892 .1753 .6798 .4556 .5084 18 SER 18 -.0851 999.9900 .3727 999.9900 .8922 .3932 .5714 .3591 .4476 .4221 19 ASP 19 -1.0188 -1.2961 999.9900 999.9900 -.3226 -.8792 -.2811 .5506 .2041 -.4736 20 ILE 20 -.4035 .6227 999.9900 999.9900 .4509 .2234 .4340 .3418 .3802 .2892 21 GLY 21 -1.0419 999.9900 999.9900 999.9900 -.2133 -.6276 .6530 .4251 .5264 -.0443 22 PRO 22 .6201 999.9900 999.9900 999.9900 .7944 .7072 -.1948 .2823 .0835 .3755 23 LYS 23 -.3038 .8340 999.9900 .5131 -.1497 .2814 .2381 -.0427 .0743 .2289 24 ALA 24 -1.0292 999.9900 999.9900 999.9900 .3801 -.3245 .4144 .6218 .5353 .0968 25 PHE 25 -.2986 .5589 999.9900 999.9900 -1.2178 -.3192 .2415 .3662 .3142 -.0700 26 PRO 26 .5449 999.9900 999.9900 999.9900 .4021 .4735 .4016 .5418 .4834 .4726 27 ASP 27 .3915 -2.3194 999.9900 999.9900 -1.1781 -1.0354 -.0628 -.1862 -.1348 -.6710 28 ALA 28 -.4579 999.9900 999.9900 999.9900 -.7624 -.6102 .4085 .6433 .5455 -.0421 29 THR 29 .0286 999.9900 -.2947 999.9900 .7246 .1528 .0565 .4370 .2785 .1904 30 THR 30 -.3846 999.9900 .2916 999.9900 .1092 .0054 .1951 .6351 .4518 .1693 31 VAL 31 -.2252 999.9900 .5873 999.9900 -.0858 .0921 .5986 .4589 .5171 .2667 32 SER 32 .9506 999.9900 -.0289 999.9900 .5991 .5069 .4878 .6283 .5697 .5274 33 ALA 33 -.2252 999.9900 999.9900 999.9900 -.4068 -.3160 .2834 .6542 .4997 .0764 34 LEU 34 .6296 .3419 999.9900 999.9900 -.0308 .3136 -.4181 .1135 -.1080 .1272 35 LYS 35 .6780 1.1188 999.9900 .4996 -.3378 .4916 .5403 .2194 .3531 .4597 36 GLU 36 .8733 -.4584 999.9900 -1.0323 -1.2865 -.4760 .6415 .3219 .4550 -.1568 37 THR 37 1.2375 999.9900 .4804 999.9900 .4476 .7218 .5611 .6049 .5866 .6663 38 VAL 38 .3041 999.9900 .4980 999.9900 .4989 .4337 .2888 .6142 .4786 .4408 39 ILE 39 .7069 .6227 999.9900 999.9900 .0546 .4614 -.0995 .6328 .3277 .3835 40 SER 40 .0652 999.9900 -.7153 999.9900 -1.9795 -.8766 .2543 .4400 .3627 -.3871 41 GLU 41 -.7734 1.2230 999.9900 .3501 -1.0906 -.0727 .2186 .1462 .1764 .0123 42 TRP 42 -.2990 -1.3095 999.9900 999.9900 .0811 -.5091 .3585 -.3050 -.0286 -.2948 43 PRO 43 -3.5209 999.9900 999.9900 999.9900 -.0243 -1.7726 .4163 .4535 .4380 -.6688 44 ARG 44 .2784 1.1781 999.9900 .7862 .2455 .6549 .3834 .4144 .4015 .5817 45 GLU 45 -.2702 1.1195 999.9900 -1.0323 -.4821 -.1663 .6098 .6535 .6353 .0997 46 LYS 46 -.8672 .9554 999.9900 -.0770 -1.6664 -.3464 -.0266 .6401 .3623 -.1598 47 GLU 47 -.3386 -.3402 999.9900 -1.0323 -2.5035 -1.0537 -.4861 .3005 -.0272 -.7334 48 ASN 48 -2.3558 -1.2512 999.9900 999.9900 .4840 -1.0410 -.7714 .1197 -.2516 -.7549 49 GLY 49 -1.7786 999.9900 999.9900 999.9900 .0656 -.8565 -1.9452 .5985 -.5320 -.7649 50 PRO 50 -3.5209 999.9900 999.9900 999.9900 -2.3298 -2.9253 -.2201 .4600 .1766 -1.4027 51 LYS 51 -1.0228 .4277 999.9900 -.0397 -.3378 -.2025 .2759 -.1869 .0060 -.1319 52 THR 52 -.2075 999.9900 -.8810 999.9900 .2056 -.2943 -.1700 .0024 -.0694 -.2101 53 VAL 53 .5660 999.9900 .6672 999.9900 -1.8525 -.2064 .3079 .1844 .2358 -.0254 54 LYS 54 -.0957 1.1488 999.9900 .8634 -.2082 .5143 .4021 -.2065 .0471 .3953 55 GLU 55 -1.1136 -.8169 999.9900 -1.0323 .3899 -.6432 .4166 -.7734 -.2776 -.4883 56 VAL 56 .4077 999.9900 .4980 999.9900 -.3121 .1979 .2275 .6493 .4735 .2941 57 LYS 57 -.3161 .8340 999.9900 .3240 .5595 .3451 .2352 .5339 .4095 .3564 58 LEU 58 .0986 -1.5832 999.9900 999.9900 .4504 -.3447 .1061 .5168 .3457 -.0823 59 ILE 59 .0187 -.2165 999.9900 999.9900 .1689 -.0096 .3318 .5417 .4542 .1689 60 SER 60 -.7578 999.9900 1.3441 999.9900 .3749 .3204 .4903 .6173 .5644 .4138 61 ALA 61 -1.7252 999.9900 999.9900 999.9900 .1657 -.7798 .5197 .5126 .5156 -.1318 62 GLY 62 .4052 999.9900 999.9900 999.9900 .2782 .3417 .3184 .6998 .5303 .4254 63 LYS 63 -.3099 .8340 999.9900 1.1526 .8827 .7424 .4710 .6301 .5638 .6876 64 VAL 64 -.4192 999.9900 -.0276 999.9900 .4426 -.0014 -.0070 .4556 .2629 .0889 65 LEU 65 -.5127 -1.4996 999.9900 999.9900 .0933 -.6397 .2274 .5614 .4222 -.2260 66 GLU 66 -.4497 -.2267 999.9900 -1.0323 -1.5390 -.8120 .6479 .5646 .5993 -.3392 67 ASN 67 .7786 -1.7113 999.9900 999.9900 -.0278 -.3202 .1580 .3889 .2927 -.0827 68 SER 68 .7489 999.9900 .3727 999.9900 -.7427 .1263 .1163 .5114 .3468 .2013 69 LYS 69 -.7762 1.0637 999.9900 .3546 -.4892 .1015 -.0728 .6104 .3258 .1493 70 THR 70 -.4146 999.9900 .2916 999.9900 -.3332 -.1521 .2071 .5205 .3899 .0543 71 VAL 71 .5660 999.9900 .6672 999.9900 -.1376 .3652 .5145 .4327 .4668 .4086 72 LYS 72 1.0429 .4325 999.9900 .4405 .5850 .5883 .6474 .1334 .3476 .5318 73 ASP 73 .6418 -.6186 999.9900 999.9900 .3772 .1335 .5136 .6341 .5839 .3096 74 TYR 74 -.4834 .3309 999.9900 999.9900 .6984 .1820 .3298 .6028 .4890 .2957 75 ARG 75 -.4840 .8164 999.9900 .5548 .4837 .3851 -.1181 .5812 .2898 .3412 76 SER 76 -.3973 999.9900 .3727 999.9900 -.9994 -.3413 .2734 .2471 .2581 -.1007 77 PRO 77 .0709 999.9900 999.9900 999.9900 .1187 .0948 -.8492 .2919 -.1836 -.0919 78 VAL 78 -2.0685 999.9900 -.2457 999.9900 .6025 -.5706 .4393 .3179 .3685 -.1909 79 SER 79 -3.7598 999.9900 -.0289 999.9900 -.6377 -1.4754 .4939 .1822 .3121 -.7500 80 ASN 80 -2.1824 .1037 999.9900 999.9900 -.1777 -.7521 .3804 .3960 .3895 -.2960 81 LEU 81 -.6830 .8730 999.9900 999.9900 .2381 .1427 -3.0216 .2887 -1.0906 -.4610 82 ALA 82 -1.9174 999.9900 999.9900 999.9900 -1.1070 -1.5122 -.2097 .4115 .1526 -.7057 83 GLY 83 -.9889 999.9900 999.9900 999.9900 -.2990 -.6440 -.2005 .5086 .1934 -.2450 84 ALA 84 -1.1160 999.9900 999.9900 999.9900 .4999 -.3080 -.1021 .6470 .3348 -.0178 85 VAL 85 -.3682 999.9900 .4980 999.9900 .8960 .3420 -.3290 .6359 .2338 .2665 86 THR 86 .4909 999.9900 -.8810 999.9900 -.7236 -.3712 -.4617 .3039 -.0151 -.2543 87 THR 87 .1937 999.9900 .7650 999.9900 .3342 .4310 .3628 .4928 .4386 .4297 88 MET 88 -.3503 -1.3058 999.9900 .9587 -.5376 -.3088 -.0783 .4889 .2526 -.1374 89 HIS 89 -.2681 -.5551 999.9900 999.9900 .6686 -.0515 -.9941 .4030 -.1791 -.1491 90 VAL 90 -.0288 999.9900 -.2457 999.9900 .8778 .2011 -3.3397 .3051 -1.2136 -.4863 91 ILE 91 -.0022 -.0177 999.9900 999.9900 -1.7278 -.5826 -1.7823 .0667 -.7037 -.6927 92 ILE 92 -.9289 -.0414 999.9900 999.9900 .4509 -.1731 -.8765 .6660 .0233 -.1460 93 GLN 93 -.2658 1.1250 999.9900 2.7911 -.7286 .7304 -1.5959 .3781 -.4444 .2840 94 ALA 94 -1.1963 999.9900 999.9900 999.9900 .6708 -.2627 .6194 .6387 .6307 .1832 95 PRO 95 .3744 999.9900 999.9900 999.9900 .7618 .5681 .0124 .5492 .3255 .4245 96 VAL 96 -2.3613 999.9900 .1416 999.9900 .6503 -.5231 .3272 .4167 .3794 -.1651 97 THR 97 -4.2065 999.9900 1.4642 999.9900 -1.1761 -1.3061 .0268 .0255 .0260 -.7732 98 GLU 98 -.7734 -.4224 999.9900 -1.0323 -.1867 -.6037 .4543 .1670 .2867 -.2989 99 LYS 99 -1.7715 -.2695 999.9900 .4778 .0525 -.2066 -.8249 .3542 -.1371 -.2148 100 GLU 100 -.6642 .7809 999.9900 -1.0323 .0339 -.2204 -.1114 .1563 .0448 -.1395 101 LYS 101 999.9900 .8596 999.9900 1.0897 999.9900 1.0130 .0961 .3766 .2564 .7024 Means: -.5557 -.0047 .1483 .2091 -.0930 -.1581 -.0294 .3836 .2109 -.0292 2.00 refined_15