1 MET 1 999.9900 .8879 999.9900 .9587 -.3043 .5141 .1969 .6485 .4432 .4775 2 ALA 2 -1.1254 999.9900 999.9900 999.9900 -.3130 -.7192 .4335 .3946 .4108 -.1526 3 ASP 3 -.6160 -.7868 999.9900 999.9900 .0868 -.4387 .0983 .4605 .3096 -.1514 4 THR 4 .0584 999.9900 .9776 999.9900 -.0562 .3266 .2591 .3416 .3073 .3161 5 GLY 5 -.2551 999.9900 999.9900 999.9900 .7185 .2317 .2473 .5369 .4082 .3119 6 GLU 6 -.3435 -.3402 999.9900 .3501 1.0761 .1856 .1127 .6884 .4485 .2573 7 VAL 7 -.0582 999.9900 -.5532 999.9900 .6734 .0207 -.1954 .5695 .2508 .0872 8 GLN 8 -.3535 .6816 999.9900 1.3059 .3348 .4922 .0486 .5715 .3536 .4315 9 PHE 9 .2406 .8308 999.9900 999.9900 .5495 .5403 .2046 .4962 .3747 .4643 10 MET 10 -.2651 .5321 999.9900 .9587 .7725 .4995 -.1238 .6606 .3338 .4225 11 LYS 11 -.2023 .7020 999.9900 .2495 -2.0338 -.2070 .2473 .4937 .3910 -.0420 12 PRO 12 -.2605 999.9900 999.9900 999.9900 .4021 .0708 -.4368 .6238 .1819 .0821 13 PHE 13 -.2986 -.1118 999.9900 999.9900 -.0075 -.1393 .5985 .4641 .5201 .1290 14 ILE 14 .3543 .6227 999.9900 999.9900 -1.0155 -.0128 .3793 .4308 .4093 .1543 15 SER 15 .5661 999.9900 -.7153 999.9900 -.1819 -.1104 .2352 .6089 .4532 .1026 16 GLU 16 .1025 .8332 999.9900 -1.0323 -.1867 -.0708 .3118 .4632 .4001 .0820 17 LYS 17 -1.4779 -1.6955 999.9900 .2495 -.6710 -.6691 .3052 -.2516 -.0196 -.4703 18 SER 18 -.1309 999.9900 -.7153 999.9900 -.7427 -.5297 .3391 .6594 .5259 -.1181 19 SER 19 .8651 999.9900 -.7153 999.9900 -.9994 -.2832 .4405 .6254 .5483 .0432 20 LYS 20 -1.1367 .1550 999.9900 1.3036 .5850 .4421 -.2159 .6067 .2640 .3716 21 SER 21 -.4229 999.9900 1.0592 999.9900 .3088 .3150 -.8117 .1374 -.2581 .0541 22 LEU 22 -.5127 -2.3037 999.9900 999.9900 -.8739 -1.2301 .2371 .0765 .1434 -.6754 23 GLU 23 -.5440 -2.8418 999.9900 -1.0323 .6899 -.9321 -.1517 .3789 .1578 -.5835 24 ILE 24 -.0879 -.0177 999.9900 999.9900 -.7199 -.2752 .4986 .5395 .5225 .0425 25 PRO 25 .4049 999.9900 999.9900 999.9900 .6931 .5490 .6516 .5884 .6147 .5845 26 LEU 26 .8786 -1.4036 999.9900 999.9900 .9730 .1493 .1732 .4343 .3255 .2111 27 GLY 27 .9829 999.9900 999.9900 999.9900 .4303 .7066 .6613 .6271 .6423 .6754 28 PHE 28 -.5116 .3244 999.9900 999.9900 -2.2412 -.8095 .4670 .4333 .4474 -.3056 29 ASN 29 1.1272 -.3237 999.9900 999.9900 .4442 .4159 .4863 .4216 .4486 .4311 30 GLU 30 .4426 .7809 999.9900 -1.0323 -.1261 .0163 .4550 -.0656 .1513 .0757 31 TYR 31 .3338 -.4641 999.9900 999.9900 .6556 .1751 .5009 .4114 .4487 .2875 32 PHE 32 -1.6194 .0697 999.9900 999.9900 -2.2412 -1.2636 -.0498 .0321 -.0020 -.7617 33 PRO 33 -.7236 999.9900 999.9900 999.9900 .0500 -.3368 -2.5810 .0165 -1.0658 -.8095 34 ALA 34 -.3936 999.9900 999.9900 999.9900 -2.1366 -1.2651 .0844 .2353 .1724 -.5526 35 PRO 35 .3725 999.9900 999.9900 999.9900 -1.3105 -.4690 -.2125 .1622 .0060 -.2471 36 PHE 36 -.5560 -.2091 999.9900 999.9900 .5949 -.0568 -1.1641 .2817 -.3207 -.2105 37 PRO 37 -.2410 999.9900 999.9900 999.9900 -.8366 -.5388 -1.2044 .6568 -.1187 -.4063 38 ILE 38 -1.6523 -2.2551 999.9900 999.9900 .2717 -1.2119 -.0890 .0689 .0031 -.7311 39 THR 39 .3976 999.9900 -.8810 999.9900 .6695 .0620 -.6435 .5129 .0311 .0111 40 VAL 40 -.0145 999.9900 -1.0788 999.9900 .7394 -.1179 -.4700 .1723 -.0953 -.1303 41 ASP 41 -.4836 -.5192 999.9900 999.9900 -.5661 -.5230 -.0492 .1873 .0888 -.2861 42 LEU 42 -.0536 -1.8410 999.9900 999.9900 .6708 -.4079 -1.1349 .4043 -.2371 -.3909 43 LEU 43 -.1897 -2.1315 999.9900 999.9900 .8331 -.4961 -1.3333 .5288 -.2471 -.4585 44 ASP 44 -.6569 -3.7306 999.9900 999.9900 -.2530 -1.5468 .2064 .4629 .3560 -.7943 45 TYR 45 -.0710 .7834 999.9900 999.9900 .7393 .4839 .4514 .5762 .5242 .4959 46 SER 46 .8651 999.9900 -.7153 999.9900 -.4586 -.1030 .4497 .5881 .5304 .1458 47 GLY 47 -1.9441 999.9900 999.9900 999.9900 .7039 -.6201 .4440 .6334 .5492 -.0407 48 ARG 48 -.5733 .3427 999.9900 1.0005 .5640 .4669 .5041 .6844 .6093 .5033 49 SER 49 -.2734 999.9900 -.0289 999.9900 .7982 .1653 .5674 .6260 .6016 .3379 50 TRP 50 -.3568 -.0877 999.9900 999.9900 -1.6678 -.7041 .0885 .4619 .3063 -.3124 51 THR 51 -.3093 999.9900 .2916 999.9900 -.8522 -.2900 -.5680 .4375 .0186 -.2001 52 VAL 52 -.8595 999.9900 .5873 999.9900 -.3121 -.1948 -.0830 .2387 .1047 -.0857 53 ARG 53 -.5160 -2.8571 999.9900 .7862 .3956 -.2810 -.5556 .3611 -.0209 -.2285 54 MET 54 -.1902 .1642 999.9900 .9587 .7725 .4263 -.4832 .3759 .0179 .2663 55 LYS 55 -.5771 .5334 999.9900 .2495 -2.0338 -.3157 .0340 .0249 .0287 -.2171 56 LYS 56 -.5163 .2165 999.9900 -.4035 -2.6618 -.7537 -1.4320 -.5744 -.9317 -.8250 57 ARG 57 -1.7561 .8164 999.9900 1.0856 -.2445 .1974 -.1065 .4751 .2328 .1936 58 GLY 58 -.7142 999.9900 999.9900 999.9900 .0351 -.3395 -.3238 .4880 .1272 -.1287 59 GLU 59 -.6726 .4305 999.9900 -1.0323 .5923 -.1705 .2336 .6806 .4943 .0387 60 LYS 60 -.1919 .7568 999.9900 1.5164 -1.2036 .4788 -.9192 .5036 -.0892 .2827 61 VAL 61 -.9687 999.9900 .1416 999.9900 -1.3636 -.7302 -1.0365 .5299 -.1228 -.5394 62 PHE 62 -.0244 .1033 999.9900 999.9900 -1.5955 -.5055 -.2642 .5107 .1878 -.2540 63 LEU 63 -.7582 -1.6805 999.9900 999.9900 -3.2047 -1.8811 -1.2898 -.4922 -.8245 -1.4851 64 THR 64 -4.2065 999.9900 -.2947 999.9900 .3342 -1.3890 -.3888 -.8450 -.6549 -1.0802 65 VAL 65 -1.2071 999.9900 .5873 999.9900 -1.5772 -.7323 -.1441 .4887 .2250 -.3705 66 GLY 66 -1.3851 999.9900 999.9900 999.9900 -1.2432 -1.3141 -.3929 .3159 .0009 -.6763 67 TRP 67 .4280 .5502 999.9900 999.9900 1.0323 .6702 -.0083 .4401 .2533 .4885 68 GLU 68 .8733 -1.3804 999.9900 -1.0323 -.1261 -.4164 -.0437 -.2714 -.1765 -.3301 69 ASN 69 .9310 1.2520 999.9900 999.9900 .5588 .9140 -.3379 .5968 .2074 .6002 70 PHE 70 -.0803 -.1636 999.9900 999.9900 -.1944 -.1461 .1682 .5463 .3888 .0552 71 VAL 71 .9834 999.9900 -.5532 999.9900 .6959 .3754 .1267 .5295 .3617 .3565 72 LYS 72 .8536 -2.9005 999.9900 .5131 -.5755 -.3192 .4506 -.4118 -.0525 -.2225 73 ASP 73 .2706 -.2599 999.9900 999.9900 .4469 .1525 .2561 .3339 .3015 .2095 74 ASN 74 -.6931 -.8859 999.9900 999.9900 .9106 -.2228 .4559 .2663 .3453 .0108 75 ASN 75 -3.4329 .3778 999.9900 999.9900 .9106 -.7149 .1258 -.1877 -.0571 -.4413 76 LEU 76 -1.1512 -2.9612 999.9900 999.9900 -1.8015 -1.9713 -.1505 -.0870 -.1134 -1.2303 77 GLU 77 -1.1136 -.6022 999.9900 -1.0323 .0339 -.6785 .6493 .4809 .5511 -.2640 78 ASP 78 -.6028 -1.2276 999.9900 999.9900 .9215 -.3030 .1581 .3345 .2610 -.0833 79 GLY 79 -.6631 999.9900 999.9900 999.9900 .4101 -.1265 -.0702 .6312 .3195 .0770 80 LYS 80 -.7292 -1.9682 999.9900 1.2852 -2.0338 -.4322 -.2300 .3626 .1157 -.2897 81 TYR 81 .3981 .8258 999.9900 999.9900 .6984 .6408 -1.5848 .5356 -.3479 .1746 82 LEU 82 -.3571 .8730 999.9900 999.9900 -.9806 -.1549 -1.2506 .4320 -.2691 -.2567 83 GLN 83 -.1966 .5458 999.9900 1.3059 -.1596 .3739 -.6263 .0395 -.2380 .1514 84 PHE 84 .0058 .1033 999.9900 999.9900 .2172 .1088 -.3123 .6399 .2431 .1308 85 ILE 85 -.0022 .6227 999.9900 999.9900 .9338 .5181 -.0076 .5436 .3139 .4181 86 TYR 86 .0500 -.1729 999.9900 999.9900 -.1498 -.0909 .4666 -.2091 .0725 -.0030 87 ASP 87 -.2299 -.9304 999.9900 999.9900 .5733 -.1957 .3079 .2756 .2890 -.0007 88 ARG 88 -2.9267 -2.8571 999.9900 .1593 .8581 -.9214 .4974 -.5469 -.1117 -.6652 89 ASP 89 -1.9072 -1.0010 999.9900 999.9900 .9215 -.6623 -1.3054 .4392 -.2877 -.5706 90 ARG 90 -2.0927 -1.7413 999.9900 .7862 -.2445 -.5012 -.0224 .5338 .3021 -.2850 91 THR 91 .1937 999.9900 .6346 999.9900 .6112 .4798 -.1766 .4788 .2057 .3483 92 PHE 92 -.2986 .5510 999.9900 999.9900 -.0075 .0816 -.2972 .6631 .2630 .1222 93 TYR 93 -.4658 -.6481 999.9900 999.9900 -.5629 -.5590 -.0948 .4886 .2455 -.2566 94 VAL 94 -.6656 999.9900 -.2457 999.9900 -1.0415 -.6509 .0573 .6330 .3931 -.2525 95 ILE 95 .3408 -1.8577 999.9900 999.9900 .5300 -.3290 -.0854 .4385 .2202 -.1268 96 ILE 96 -.6670 -.1544 999.9900 999.9900 .3195 -.1673 -.2397 .4907 .1864 -.0502 97 TYR 97 .0017 .5297 999.9900 999.9900 -.4027 .0429 .0604 .0550 .0573 .0488 98 GLY 98 -2.1575 999.9900 999.9900 999.9900 .2782 -.9396 .2229 .3387 .2872 -.3294 99 HIS 99 -3.0884 -.4127 999.9900 999.9900 -.1902 -1.2304 -.1382 -.2324 -.1932 -.8124 100 ASN 100 -.9968 1.0524 999.9900 999.9900 -.3577 -.1007 .2086 .5786 .4244 .0970 101 MET 101 -.8637 .5321 999.9900 1.7963 -1.9874 -.1307 .1150 .1890 .1581 -.0365 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 .1415 .2501 .2036 .1738 Means: -.4532 -.4253 -.1099 .4872 -.1686 -.2280 -.0991 .3448 .1590 -.0921 2.00 refined_7