1 GLU 1 999.9900 -1.4588 999.9900 -1.0323 .0339 -.8191 .3380 -.0708 .1150 -.4380 2 ALA 2 -1.2072 999.9900 999.9900 999.9900 .4999 -.3536 .4234 .6244 .5407 .0852 3 GLU 3 -3.2255 1.0525 999.9900 .3501 -1.2865 -.7774 .0518 .0303 .0393 -.5046 4 VAL 4 -1.1192 999.9900 .5873 999.9900 -1.3636 -.6318 .4303 .2381 .3182 -.2454 5 HIS 5 -2.1861 .5883 999.9900 999.9900 -1.0138 -.8705 .5146 -.2214 .0852 -.4637 6 ASN 6 -.1102 -.0024 999.9900 999.9900 -.7214 -.2780 -.0147 .2831 .1590 -.1131 7 GLN 7 -3.1236 -.6527 999.9900 1.3059 .6605 -.4525 -1.4258 .4345 -.3407 -.4669 8 LEU 8 -.1655 -1.4996 999.9900 999.9900 -.7775 -.8142 -.7003 .4180 -.0480 -.5450 9 GLU 9 -.4497 .8793 999.9900 -1.0323 .6424 .0099 -2.6589 -.0962 -1.1640 -.4526 10 ILE 10 .1962 .6227 999.9900 999.9900 -2.1444 -.4418 -.6672 .5876 .0648 -.2810 11 LYS 11 -.4529 -.0337 999.9900 .2495 -1.4057 -.2787 -.9106 -.1915 -.4911 -.3565 12 PHE 12 .0058 .4802 999.9900 999.9900 -.0075 .1595 -.0109 .6071 .3496 .2149 13 ARG 13 -.4343 .8024 999.9900 .1593 .4407 .2255 .3476 .6325 .5138 .3011 14 LEU 14 -.9308 -1.6805 999.9900 999.9900 .1683 -.8143 .4127 .5011 .4643 -.3058 15 THR 15 .3736 999.9900 .0483 999.9900 .5490 .3236 .6023 .5520 .5730 .4250 16 ASP 16 .1806 -.7868 999.9900 999.9900 .5121 -.0314 .6034 .5846 .5924 .2188 17 GLY 17 1.1139 999.9900 999.9900 999.9900 .8016 .9577 .3438 .5996 .4859 .7147 18 SER 18 -.3484 999.9900 .6576 999.9900 .5215 .2769 -.2447 .2247 .0291 .1622 19 ASP 19 -.7969 -1.0518 999.9900 999.9900 -.1878 -.6789 -.7555 .4758 -.0372 -.4633 20 ILE 20 -.2252 .6227 999.9900 999.9900 -1.4322 -.3449 .2736 .1326 .1914 -.1257 21 GLY 21 -1.0419 999.9900 999.9900 999.9900 .7185 -.1617 .6096 .1500 .3543 .1090 22 PRO 22 -.7236 999.9900 999.9900 999.9900 .4949 -.1143 -.5728 .3757 -.0195 -.1065 23 LYS 23 -.3414 1.2989 999.9900 .6878 .5595 .5785 -2.6495 .3884 -.8774 .0902 24 ALA 24 -1.0292 999.9900 999.9900 999.9900 .4419 -.2936 -.3201 .5604 .1935 -.0867 25 PHE 25 -.6032 .5589 999.9900 999.9900 -1.2178 -.4207 -.8835 .4258 -.1197 -.3439 26 PRO 26 .5449 999.9900 999.9900 999.9900 -1.3105 -.3828 .5345 .4949 .5114 .0660 27 ASP 27 -.0333 -1.2611 999.9900 999.9900 .0868 -.4026 .5470 .1591 .3207 -.1003 28 ALA 28 -.4579 999.9900 999.9900 999.9900 .4419 -.0080 .4533 .6729 .5814 .2776 29 THR 29 -.3748 999.9900 .0483 999.9900 .5490 .0742 .1708 .4525 .3351 .1692 30 THR 30 -.2569 999.9900 .8779 999.9900 .1092 .2434 -.0169 .6425 .3678 .2712 31 VAL 31 -.2252 999.9900 .4980 999.9900 -1.0415 -.2562 .4527 .4165 .4316 .0201 32 SER 32 .9076 999.9900 1.0592 999.9900 .5991 .8553 .4209 .5873 .5180 .7148 33 ALA 33 .2107 999.9900 999.9900 999.9900 -.7624 -.2759 .6211 .6765 .6534 .1865 34 LEU 34 .9913 .3419 999.9900 999.9900 -.5333 .2666 .0593 -.0130 .0171 .1692 35 LYS 35 1.2214 1.1634 999.9900 .6133 -.5755 .6072 .6078 .5216 .5575 .5950 36 GLU 36 .8604 .4305 999.9900 -1.0323 .7566 .2538 .6478 .5762 .6061 .3732 37 THR 37 1.2375 999.9900 .0483 999.9900 .1586 .4815 .5661 .6381 .6081 .5297 38 VAL 38 .9834 999.9900 -.0276 999.9900 .7394 .5651 .5721 .6088 .5935 .5752 39 ILE 39 .7069 .2838 999.9900 999.9900 .2717 .4208 .3414 .5615 .4698 .4331 40 SER 40 1.1864 999.9900 .3727 999.9900 -.7427 .2721 .4409 .5935 .5299 .3701 41 GLU 41 -.8947 -.0067 999.9900 -1.0323 1.0761 -.2144 -.0908 .5040 .2562 -.0741 42 TRP 42 .0151 -.4963 999.9900 999.9900 .2792 -.0673 .3692 .2420 .2950 .0818 43 PRO 43 -1.0642 999.9900 999.9900 999.9900 .0500 -.5071 .4552 .6719 .5816 .0282 44 ARG 44 .6655 -.0419 999.9900 .1593 -.5739 .0737 .1443 .5741 .3950 .1552 45 GLU 45 -.4919 .8332 999.9900 -1.0323 .0339 -.1643 .4650 .0467 .2210 -.0242 46 LYS 46 -.3676 -2.9005 999.9900 -.0770 -1.2036 -.9251 -.7435 .5699 .0226 -.6856 47 GLU 47 -.5863 .8793 999.9900 1.7325 -.6780 .3369 -1.5950 .0500 -.6355 -.0329 48 ASN 48 .2469 -.1227 999.9900 999.9900 .4442 .1895 .3442 .3853 .3682 .2596 49 GLY 49 -.7885 999.9900 999.9900 999.9900 .0351 -.3767 -.3371 .6235 .1966 -.1167 50 PRO 50 -4.1421 999.9900 999.9900 999.9900 .2989 -1.9216 .0448 .2750 .1791 -.8809 51 LYS 51 -2.7709 .7020 999.9900 .4778 -2.0338 -.6294 -.1990 .5474 .2364 -.3998 52 THR 52 -.7465 999.9900 .7650 999.9900 .1092 .0426 .1862 .1641 .1733 .0956 53 VAL 53 -1.6906 999.9900 .1416 999.9900 -1.0415 -.8635 .1243 -.8412 -.4389 -.6615 54 LYS 54 .3654 .8596 999.9900 .3546 -.4892 .2890 .3853 .4025 .3954 .3190 55 GLU 55 -.6726 -.2011 999.9900 .3501 -.6780 -.3004 .2992 .4929 .4122 -.0682 56 VAL 56 .5686 999.9900 .8662 999.9900 -1.3636 .0237 .5322 .6139 .5798 .2435 57 LYS 57 -.2512 1.1776 999.9900 .6133 .5595 .5425 .4250 .4904 .4632 .5183 58 LEU 58 -.0536 -1.5832 999.9900 999.9900 .3942 -.4142 .2178 .4812 .3714 -.1087 59 ILE 59 .4877 -2.1272 999.9900 999.9900 -.4906 -.7100 -.0432 .6221 .3449 -.3102 60 SER 60 -.4057 999.9900 .6576 999.9900 .3425 .1981 .4244 .4900 .4626 .3017 61 ALA 61 -2.2093 999.9900 999.9900 999.9900 .2428 -.9833 .3737 .4091 .3944 -.2959 62 GLY 62 1.0529 999.9900 999.9900 999.9900 .4303 .7416 .3314 .6372 .5013 .6129 63 LYS 63 -.1715 .8340 999.9900 .6506 .5595 .5046 .3406 .6244 .5062 .4983 64 VAL 64 -.4192 999.9900 -.2457 999.9900 .3827 -.0941 .2692 .5871 .4546 .1148 65 LEU 65 -.1836 -1.4996 999.9900 999.9900 -.7775 -.8202 .1727 .5026 .3652 -.3571 66 GLU 66 -.4497 .6046 999.9900 1.7325 -.3220 .3914 .6271 .3743 .4796 .4278 67 ASN 67 .6639 -1.1653 999.9900 999.9900 .5588 .0192 .2166 .2310 .2250 .1010 68 SER 68 .1178 999.9900 -.7153 999.9900 -.3810 -.3262 .3086 .4882 .4134 -.0364 69 LYS 69 -.7069 .0381 999.9900 .2868 .5595 .0929 -.2943 .6629 .2641 .1190 70 THR 70 -.4146 999.9900 -.8810 999.9900 .9813 -.1048 .3513 .1093 .2102 .0293 71 VAL 71 1.0462 999.9900 .8055 999.9900 .6959 .8492 .5007 .4660 .4805 .7029 72 LYS 72 .9480 .7597 999.9900 .4405 .5595 .6297 .5970 .6121 .6058 .6225 73 ASP 73 .9343 -.5192 999.9900 999.9900 -1.3622 -.3157 -.2405 .4107 .1394 -.1554 74 TYR 74 -.0083 .2884 999.9900 999.9900 .3421 .2074 .4734 .6186 .5581 .3428 75 ARG 75 -.5270 .5541 999.9900 .1593 .5640 .1819 -1.2962 .6150 -.1813 .0326 76 SER 76 -.5057 999.9900 -.0289 999.9900 .7982 .0879 -.4928 .1027 -.1454 -.0253 77 PRO 77 -1.7767 999.9900 999.9900 999.9900 .0500 -.8634 .4150 .2882 .3411 -.2559 78 VAL 78 -4.3409 999.9900 -1.0788 999.9900 .2505 -1.7231 -.8753 -1.8164 -1.4243 -1.5722 79 SER 79 -3.2405 999.9900 -.7153 999.9900 -.1244 -1.3601 -.1225 -.0005 -.0513 -.8406 80 ASN 80 -.8722 -.2320 999.9900 999.9900 .4840 -.2067 .3332 .5177 .4408 .0462 81 LEU 81 -.8268 -2.4128 999.9900 999.9900 .3648 -.9583 -1.5094 .0009 -.6284 -.8767 82 ALA 82 -3.4646 999.9900 999.9900 999.9900 -1.4870 -2.4758 .6471 -.1048 .2085 -1.1024 83 GLY 83 -.6152 999.9900 999.9900 999.9900 -.9224 -.7688 .3256 .5771 .4653 -.1587 84 ALA 84 -1.1448 999.9900 999.9900 999.9900 .6550 -.2449 .2955 .6820 .5210 .1220 85 VAL 85 -.1473 999.9900 -.0276 999.9900 .7810 .2021 -.6158 .6282 .1098 .1237 86 THR 86 .5084 999.9900 .0483 999.9900 .9813 .5127 -.8096 .2802 -.1739 .2017 87 THR 87 .2184 999.9900 1.0667 999.9900 .9813 .7554 -.5056 .5497 .1100 .4621 88 MET 88 -.3206 1.0862 999.9900 .9587 .0476 .4430 -.4670 .4053 .0418 .2850 89 HIS 89 -.2681 .6809 999.9900 999.9900 -.1902 .0742 -.7933 .5370 -.0173 -.0067 90 VAL 90 .0482 999.9900 -.0276 999.9900 -.3121 -.0972 -1.8598 .4948 -.4863 -.3313 91 ILE 91 -.2299 -.9795 999.9900 999.9900 -1.0155 -.7417 -.8217 .1194 -.2727 -.5855 92 ILE 92 -.0879 -2.2551 999.9900 999.9900 -1.2029 -1.1820 -.9160 .6273 -.0157 -.7669 93 GLN 93 -.2568 .5350 999.9900 1.3059 -.7286 .2139 -2.1250 .1948 -.7718 -.1791 94 ALA 94 -1.9992 999.9900 999.9900 999.9900 -.9190 -1.4591 .6643 .6355 .6475 -.4046 95 PRO 95 -.1223 999.9900 999.9900 999.9900 .1187 -.0018 -1.2881 .4477 -.2756 -.2110 96 VAL 96 .4077 999.9900 .7395 999.9900 .6959 .6144 -1.2764 .4484 -.2703 .2030 97 THR 97 -1.7330 999.9900 -.8810 999.9900 .2932 -.7736 -1.3306 -.4137 -.7958 -.8130 98 GLU 98 -.4497 .8034 999.9900 -1.0323 -2.5035 -.7955 -.1691 -.0476 -.0982 -.5665 99 LYS 99 -3.0472 .8596 999.9900 .2495 -.6710 -.4719 .0724 -.3385 -.1673 -.3751 100 GLU 100 -1.6894 .8332 999.9900 -1.0323 .2865 -.4005 -.4719 .5059 .0985 -.2613 101 LYS 101 999.9900 -.2970 999.9900 -.4035 999.9900 -.3680 -.2210 .2286 .0359 -.2193 Means: -.4849 -.0693 .1726 .2216 -.1095 -.1488 -.1043 .3567 .1639 -.0426 2.00 refined_9