1 MET 1 999.9900 .8105 999.9900 .9587 -.1136 .5519 .4043 .6027 .5125 .5325 2 ALA 2 -1.9568 999.9900 999.9900 999.9900 -1.0083 -1.4826 -.2380 .5500 .2217 -.6633 3 ASP 3 -1.2415 -1.0010 999.9900 999.9900 .6026 -.5466 .2954 .2140 .2479 -.2261 4 THR 4 .7717 999.9900 .7650 999.9900 .2932 .6100 .3123 .6315 .4985 .5548 5 GLY 5 -1.9441 999.9900 999.9900 999.9900 -.1733 -1.0587 .1889 .6548 .4477 -.3184 6 GLU 6 -.3633 -.3402 999.9900 -1.0323 .4218 -.3285 .2964 .6361 .4946 -.0636 7 VAL 7 -.3288 999.9900 .1416 999.9900 .8960 .2363 -.4499 .3514 .0175 .1221 8 GLN 8 -.8152 -2.6982 999.9900 1.3059 .6605 -.3867 -.0788 -.1182 -.1018 -.2907 9 PHE 9 .1414 .1164 999.9900 999.9900 .7573 .3384 .2329 .6050 .4500 .3706 10 MET 10 -.5247 -.2892 999.9900 .9587 -.5376 -.0982 .2292 .5414 .4113 .0630 11 LYS 11 -.3099 -.3256 999.9900 -.0397 -.8987 -.3227 .4526 .5995 .5383 -.0802 12 PRO 12 .0120 999.9900 999.9900 999.9900 -.4005 -.1943 -.2962 .4359 .1309 -.0622 13 PHE 13 -.2560 -1.4910 999.9900 999.9900 -.7419 -.8296 .5541 .3402 .4294 -.3189 14 ILE 14 -.5593 -3.0500 999.9900 999.9900 -1.0155 -1.5416 .1024 -.0567 .0096 -.9159 15 SER 15 .8760 999.9900 .3727 999.9900 .1597 .4695 .3706 .5738 .4892 .4706 16 GLU 16 .8733 .7809 999.9900 -1.0323 .3899 .2529 .5154 .6536 .5960 .3634 17 LYS 17 -.8267 -1.0359 999.9900 .1731 -.2707 -.3574 .2011 .3409 .2827 -.1779 18 SER 18 -.1309 999.9900 -.7153 999.9900 -.6377 -.4946 .0058 .2933 .1735 -.2370 19 SER 19 .8651 999.9900 .3727 999.9900 .3088 .5155 .6345 .3687 .4794 .5100 20 LYS 20 -2.2985 .0632 999.9900 1.2407 -1.2036 -.1915 .1162 .2681 .2048 -.0819 21 SER 21 -.2118 999.9900 -.7153 999.9900 -.7427 -.5566 .4992 .2534 .3558 -.1835 22 LEU 22 -.0977 -1.8410 999.9900 999.9900 .3346 -.5347 -.2007 .1094 -.0198 -.3391 23 GLU 23 -.4325 -.5578 999.9900 .3501 -.1261 -.1916 .2837 .6247 .4826 .0237 24 ILE 24 .1597 -2.2551 999.9900 999.9900 .7362 -.4531 .2715 .3018 .2892 -.1572 25 PRO 25 .1313 999.9900 999.9900 999.9900 -.1935 -.0311 .5439 .6110 .5830 .2732 26 LEU 26 .8475 -1.6805 999.9900 999.9900 .2381 -.1983 .3663 .4703 .4270 .0484 27 GLY 27 .7290 999.9900 999.9900 999.9900 .9364 .8327 .6342 .6403 .6376 .7350 28 PHE 28 -.3554 -.1288 999.9900 999.9900 -.9498 -.4780 .3641 .4818 .4328 -.1176 29 ASN 29 1.1117 -.5828 999.9900 999.9900 -.0996 .1431 .5344 .6849 .6222 .3297 30 GLU 30 -.2702 -.3559 999.9900 -1.0323 .6899 -.2421 .1409 .5855 .4002 -.0404 31 TYR 31 .3338 -.7481 999.9900 999.9900 .3421 -.0241 .5168 .3638 .4275 .1617 32 PHE 32 -.1495 .5510 999.9900 999.9900 .7573 .3863 .5429 .5447 .5439 .4493 33 PRO 33 -1.7556 999.9900 999.9900 999.9900 .4949 -.6304 .3977 .3116 .3475 -.1379 34 ALA 34 .7636 999.9900 999.9900 999.9900 -.2278 .2679 -.5452 -.1995 -.3435 -.0522 35 PRO 35 .1514 999.9900 999.9900 999.9900 -.1935 -.0210 -.0031 .6184 .3594 .1433 36 PHE 36 -.4296 .1164 999.9900 999.9900 -.7419 -.3517 -.5023 .4478 .0519 -.2219 37 PRO 37 .3744 999.9900 999.9900 999.9900 .7618 .5681 -.0294 .3876 .2138 .3736 38 ILE 38 -1.8492 -.0177 999.9900 999.9900 .3195 -.5158 .1706 .5365 .3840 -.1681 39 THR 39 .0643 999.9900 -.8810 999.9900 .6112 -.0685 -.1022 .4725 .2331 .0330 40 VAL 40 -.0523 999.9900 .1416 999.9900 -1.3636 -.4247 -.2699 .1310 -.0360 -.2826 41 ASP 41 -.9091 -.4801 999.9900 999.9900 -.1878 -.5257 .6491 .3536 .4767 -.1149 42 LEU 42 .0291 .8730 999.9900 999.9900 -.5333 .1229 .5069 .5085 .5078 .2768 43 LEU 43 -.3075 -1.8410 999.9900 999.9900 .6258 -.5076 -.7662 .4013 -.0851 -.3775 44 ASP 44 -1.3478 -.5059 999.9900 999.9900 .5431 -.4369 .4130 .2066 .2926 -.1382 45 TYR 45 .3981 -.4266 999.9900 999.9900 .2769 .0828 .4406 .6437 .5591 .2666 46 SER 46 -2.5541 999.9900 -.0289 999.9900 .3749 -.7360 -.0394 .3823 .2066 -.3730 47 GLY 47 -.7692 999.9900 999.9900 999.9900 .8897 .0603 .3756 .6863 .5482 .2956 48 ARG 48 -.3796 .1080 999.9900 .5548 -.2445 .1187 .3305 .6121 .4948 .2195 49 SER 49 -.2734 999.9900 -.0289 999.9900 .8922 .1966 .3373 .4660 .4123 .2786 50 TRP 50 -.1712 -1.3095 999.9900 999.9900 -.9146 -.7984 -.6026 .1403 -.1692 -.5715 51 THR 51 -.5830 999.9900 .6346 999.9900 -1.6680 -.5388 -.1141 .2007 .0695 -.3060 52 VAL 52 -.5494 999.9900 -.0276 999.9900 -.8010 -.4593 .0349 .6032 .3664 -.1480 53 ARG 53 -.5160 .7158 999.9900 .1593 -1.3564 -.1676 .1737 .0612 .1080 -.0862 54 MET 54 -.2520 -1.7864 999.9900 .9587 .6113 -.1171 .0624 .3431 .2261 -.0105 55 LYS 55 -.2978 1.1488 999.9900 .4996 -2.0338 -.0367 .3166 .1229 .2036 .0366 56 LYS 56 -.7069 -2.4344 999.9900 -.0770 -1.4057 -.9402 -2.0908 -.2892 -1.0399 -1.0116 57 ARG 57 -1.1879 -2.8571 999.9900 .5548 .3956 -.5080 -.4849 .3035 -.0250 -.3887 58 GLY 58 -3.4864 999.9900 999.9900 999.9900 .7185 -1.3839 -.1537 .6841 .3118 -.5594 59 GLU 59 -1.0162 -1.7714 999.9900 -1.0323 -1.8950 -1.4287 .2939 .6812 .5198 -.7900 60 LYS 60 -.2799 .7114 999.9900 -.4035 -2.6618 -.6075 .3543 .3616 .3586 -.3316 61 VAL 61 -.1473 999.9900 .9747 999.9900 -.0858 .2472 -.9995 .2493 -.2710 -.0017 62 PHE 62 -.4041 .4845 999.9900 999.9900 1.0159 .3655 -1.0940 .0978 -.3988 .0200 63 LEU 63 -.0792 -1.4036 999.9900 999.9900 -.4635 -.6488 -.2882 -.0140 -.1282 -.4497 64 THR 64 -2.6731 999.9900 -.8810 999.9900 -1.0006 -1.5183 -.0481 -.5158 -.3209 -1.0237 65 VAL 65 -.6207 999.9900 -1.0788 999.9900 .3189 -.4602 .2969 .3486 .3271 -.1470 66 GLY 66 -.6631 999.9900 999.9900 999.9900 .0036 -.3297 -.6333 .4443 -.0346 -.2121 67 TRP 67 .4280 -.0877 999.9900 999.9900 1.0323 .4576 -.3843 .5099 .1373 .2997 68 GLU 68 .4426 -.3402 999.9900 -1.0323 -.3984 -.3321 .2838 -.2398 -.0216 -.2140 69 ASN 69 .9310 -.0024 999.9900 999.9900 .7518 .5602 .0201 .4586 .2759 .4318 70 PHE 70 .6259 .7639 999.9900 999.9900 .1482 .5126 .4563 .5543 .5135 .5097 71 VAL 71 .9834 999.9900 -1.0788 999.9900 .7394 .2147 -.1673 .5876 .2730 .2129 72 LYS 72 .3654 .2165 999.9900 .7677 .5595 .5354 .4722 .4448 .4562 .5134 73 ASP 73 .9921 -1.7105 999.9900 999.9900 -1.3622 -.6935 .5267 .4422 .4774 -.2223 74 ASN 74 .3666 -.2921 999.9900 999.9900 -1.0852 -.3369 .2922 .5606 .4487 -.0316 75 ASN 75 -2.3558 .3778 999.9900 999.9900 -1.7070 -1.2283 -.3637 -.1118 -.2168 -.8321 76 LEU 76 -2.2364 -3.3760 999.9900 999.9900 .7139 -1.6328 -1.9660 -1.0229 -1.4159 -1.5775 77 GLU 77 -1.2742 -2.8418 999.9900 .3501 .0814 -.9211 .1102 .2355 .1833 -.5565 78 ASP 78 -.4515 -2.0928 999.9900 999.9900 -1.8780 -1.4741 -.6740 .0948 -.2255 -1.0003 79 GLY 79 -2.2927 999.9900 999.9900 999.9900 -1.7465 -2.0196 .3310 .3272 .3289 -.8453 80 LYS 80 -.2683 .2165 999.9900 .1731 -.5755 -.0562 .1699 .2152 .1963 .0148 81 TYR 81 -.0390 .4609 999.9900 999.9900 -.4027 .0064 .5592 .4055 .4695 .1968 82 LEU 82 .0291 -1.5832 999.9900 999.9900 .1315 -.4742 -.0325 .4835 .2685 -.1943 83 GLN 83 -1.0957 -2.6982 999.9900 1.3059 -.7286 -.8042 .0069 -.1899 -.1079 -.5666 84 PHE 84 -.0168 .5589 999.9900 999.9900 .3981 .3134 -.0463 .6374 .3525 .3063 85 ILE 85 .0718 .2838 999.9900 999.9900 -.3927 -.0124 -1.1945 .4531 -.2334 -.1557 86 TYR 86 .0686 .5130 999.9900 999.9900 .4027 .3281 -.2173 .2522 .0566 .2038 87 ASP 87 -3.3417 -1.1062 999.9900 999.9900 -.2530 -1.5669 .3325 .2587 .2894 -.8219 88 ARG 88 -2.9267 .1897 999.9900 .1593 .7064 -.3424 .2937 .2946 .2942 -.1605 89 ASP 89 -3.3417 -.9533 999.9900 999.9900 -.3974 -1.5641 -.3013 .5574 .1996 -.8873 90 ARG 90 -.7709 -2.8571 999.9900 .1593 -.2445 -.7108 .2196 .6479 .4695 -.3838 91 THR 91 .4171 999.9900 .2916 999.9900 .6695 .4594 .3992 .5915 .5114 .4738 92 PHE 92 .1097 .0765 999.9900 999.9900 -.0962 .0300 -.2838 .4427 .1400 .0498 93 TYR 93 .0686 -.0856 999.9900 999.9900 -1.0119 -.3430 -.2439 .3912 .1266 -.1763 94 VAL 94 -.0951 999.9900 -1.0788 999.9900 -.3121 -.4953 .4032 .4713 .4429 -.1223 95 ILE 95 .3408 -3.0500 999.9900 999.9900 -.7199 -1.1430 -.1208 .3605 .1599 -.6379 96 ILE 96 -.0022 -3.0500 999.9900 999.9900 .7362 -.7720 -.5068 .3532 -.0052 -.4939 97 TYR 97 .0868 .3565 999.9900 999.9900 -1.0119 -.1896 -1.1869 .1305 -.4185 -.3250 98 GLY 98 -3.4864 999.9900 999.9900 999.9900 -2.9933 -3.2398 -.4151 -.7989 -.6283 -1.9234 99 HIS 99 -3.0884 -1.0384 999.9900 999.9900 -1.6368 -1.9212 -.0209 -.2274 -.1413 -1.2024 100 ASN 100 -3.4329 -1.4522 999.9900 999.9900 -.5831 -1.8227 .2319 .3283 .2881 -.9816 101 MET 101 .9193 -.5441 999.9900 .9587 .5203 .4635 .5218 .6648 .6052 .5068 102 CYS 102 999.9900 999.9900 .1296 999.9900 999.9900 .1296 .4456 .5023 .4780 .3592 Means: -.5197 -.7519 -.1416 .2520 -.2125 -.3603 .0244 .3415 .2088 -.1513 2.00 refined_14