1 GLU 1 999.9900 1.1195 999.9900 -1.0323 .7127 .2666 .3013 .5972 .4627 .3397 2 ALA 2 -1.6732 999.9900 999.9900 999.9900 -1.1070 -1.3901 -.5270 .3669 -.0055 -.7351 3 GLU 3 -1.2298 .6046 999.9900 .3501 .2865 .0028 -.5915 .4300 .0043 -.0250 4 VAL 4 .0815 999.9900 -.2457 999.9900 -1.5772 -.5805 .3472 .5162 .4458 -.1756 5 HIS 5 -.3517 .2773 999.9900 999.9900 -.6493 -.2412 .3030 .3234 .3149 -.0195 6 ASN 6 -.6931 -.8859 999.9900 999.9900 -.1777 -.5856 .5223 .2737 .3773 -.1921 7 GLN 7 -1.5899 -1.3908 999.9900 1.3059 1.1269 -.1370 .0742 .5404 .3461 .0111 8 LEU 8 -.1775 -1.9980 999.9900 999.9900 .6258 -.5166 -.5155 .3615 -.0039 -.3407 9 GLU 9 -.4269 .8793 999.9900 -1.0323 -.1867 -.1917 -.6710 .3090 -.0993 -.1881 10 ILE 10 -.1366 .6227 999.9900 999.9900 -.8571 -.1237 .0915 .6019 .3892 .0645 11 LYS 11 -.3038 -.5490 999.9900 .3240 .0525 -.0305 -.3699 -.1089 -.2176 -.0901 12 PHE 12 -.2457 .2875 999.9900 999.9900 .5495 .1971 .0334 .5982 .3629 .2446 13 ARG 13 -.8609 .8164 999.9900 .1593 .9385 .2425 .1368 .5863 .3990 .2765 14 LEU 14 -.4371 -1.6805 999.9900 999.9900 .8331 -.4281 .1190 .4683 .3227 -.1394 15 THR 15 -.1166 999.9900 -.8810 999.9900 .6112 -.1288 .5344 .3526 .4283 .1001 16 ASP 16 .0771 -2.4630 999.9900 999.9900 .5121 -.6246 .6177 .6114 .6140 -.1290 17 GLY 17 .6263 999.9900 999.9900 999.9900 .4883 .5573 -.6853 .6814 .0739 .2777 18 SER 18 -.5255 999.9900 .3727 999.9900 -.0193 -.0573 -.1807 .2838 .0903 -.0138 19 ASP 19 -.9954 -1.0518 999.9900 999.9900 .6587 -.4629 -1.1355 .3889 -.2463 -.4270 20 ILE 20 -.4035 .6227 999.9900 999.9900 .7362 .3185 .3462 .2932 .3153 .3190 21 GLY 21 -.5849 999.9900 999.9900 999.9900 -.9224 -.7537 .6599 .3887 .5092 -.1147 22 PRO 22 .6201 999.9900 999.9900 999.9900 .5793 .5997 -.1923 -.0868 -.1308 .2301 23 LYS 23 -.8010 -.5094 999.9900 .1731 .0525 -.1824 -5.5375 -.3996 -2.5404 -.9784 24 ALA 24 -1.0624 999.9900 999.9900 999.9900 .8018 -.1303 .1778 .5883 .4173 .1264 25 PHE 25 -.2986 -.0090 999.9900 999.9900 -2.2412 -.8496 -.0110 .4455 .2553 -.4229 26 PRO 26 .1514 999.9900 999.9900 999.9900 .2989 .2251 .2812 .5216 .4215 .3133 27 ASP 27 .8349 -1.0518 999.9900 999.9900 .5121 .0984 .6632 .6901 .6789 .3297 28 ALA 28 -.6970 999.9900 999.9900 999.9900 .0212 -.3379 .5075 .6326 .5805 .1161 29 THR 29 -.0745 999.9900 .8779 999.9900 -.7236 .0266 .0878 .4181 .2805 .1172 30 THR 30 -.1761 999.9900 .0483 999.9900 -.1184 -.0821 .3534 .6685 .5372 .1551 31 VAL 31 -.2252 999.9900 .7395 999.9900 -.4490 .0217 .5349 .4709 .4976 .2142 32 SER 32 .9076 999.9900 -.7153 999.9900 .1597 .1173 .4978 .5989 .5567 .2897 33 ALA 33 .2107 999.9900 999.9900 999.9900 -1.1070 -.4482 .6214 .6714 .6506 .0991 34 LEU 34 .9913 .5315 999.9900 999.9900 -.7775 .2484 -.0392 -.1247 -.0891 .1163 35 LYS 35 .9451 .3935 999.9900 .3546 .5062 .5108 .6295 .6333 .6317 .5453 36 GLU 36 .8604 .6687 999.9900 -1.0323 .2865 .1958 .5682 .6352 .6073 .3311 37 THR 37 1.2375 999.9900 1.0667 999.9900 -.1184 .7286 .5556 .6071 .5857 .6697 38 VAL 38 .9834 999.9900 .1416 999.9900 .7394 .6215 .5237 .5438 .5354 .5864 39 ILE 39 .0556 -.2247 999.9900 999.9900 .3195 .0501 -.0347 .4362 .2400 .1104 40 SER 40 .8760 999.9900 -.7153 999.9900 .1597 .1068 .4466 .6099 .5418 .2754 41 GLU 41 -.6642 .4305 999.9900 .3501 .0339 .0376 .1582 .5792 .4038 .1480 42 TRP 42 -.2197 -.4963 999.9900 999.9900 .7198 .0012 .6019 .2103 .3735 .1632 43 PRO 43 -.9386 999.9900 999.9900 999.9900 .7618 -.0884 .3680 .4322 .4054 .1559 44 ARG 44 .2784 .7735 999.9900 .5548 .5640 .5451 .6371 .4951 .5542 .5511 45 GLU 45 -.4919 -.2267 999.9900 -1.0323 1.0761 -.1687 .2163 .3724 .3073 -.0144 46 LYS 46 -.9253 .5334 999.9900 -.0770 -.8987 -.2889 .5109 .6699 .6037 -.0377 47 GLU 47 -3.2255 .6046 999.9900 -1.0323 .6424 -.7527 .0064 .2207 .1314 -.4639 48 ASN 48 -3.4329 1.2520 999.9900 999.9900 -2.3288 -1.5032 -2.9086 -.6614 -1.5977 -1.6159 49 GLY 49 -1.8567 999.9900 999.9900 999.9900 -2.0052 -1.9310 -.7856 -1.0077 -.9090 -1.4138 50 PRO 50 .4197 999.9900 999.9900 999.9900 .4496 .4347 -.9702 .1837 -.2971 .0207 51 LYS 51 -3.5196 .8340 999.9900 1.5973 -.4103 .0197 -.0804 .4076 .2043 .0608 52 THR 52 -.5003 999.9900 .0483 999.9900 -2.7258 -1.0593 -.8822 -.2429 -.5093 -.8606 53 VAL 53 .5660 999.9900 -1.0788 999.9900 -1.5772 -.6967 .2059 -.3262 -.1045 -.4421 54 LYS 54 .8536 .6560 999.9900 .1140 -2.6618 -.1848 .5611 .4740 .5103 .0158 55 GLU 55 -.3012 -.6748 999.9900 -1.0323 .6424 -.3415 .0256 .2344 .1474 -.1843 56 VAL 56 .2313 999.9900 -1.0788 999.9900 .7394 -.0360 .1480 .4352 .3155 .0950 57 LYS 57 -.3350 1.1776 999.9900 .3546 .2547 .3613 -.0172 .5731 .3272 .3375 58 LEU 58 -.0536 -3.3760 999.9900 999.9900 -1.8015 -1.7437 -.5544 -.1715 -.3310 -1.1914 59 ILE 59 .2866 .6122 999.9900 999.9900 .4912 .4633 .0024 .1924 .1132 .3169 60 SER 60 -.4961 999.9900 .3727 999.9900 -.8619 -.3284 -.0244 .0312 .0080 -.1957 61 ALA 61 -2.8370 999.9900 999.9900 999.9900 .2428 -1.2971 .3914 .1779 .2669 -.5062 62 GLY 62 1.1448 999.9900 999.9900 999.9900 -.5578 .2935 .5673 .6327 .6037 .4468 63 LYS 63 -.2345 1.2989 999.9900 .6133 -.3378 .3906 -1.9689 .4365 -.5658 .0601 64 VAL 64 -.4192 999.9900 .4980 999.9900 .7394 .2728 -.3258 .3990 .0970 .1783 65 LEU 65 -.0766 -3.3760 999.9900 999.9900 .3346 -1.0393 -.1964 -.5097 -.3791 -.7648 66 GLU 66 -.5648 .8034 999.9900 -1.0323 -.6780 -.3679 .5368 .3793 .4450 -.0926 67 ASN 67 .6639 -.8859 999.9900 999.9900 -.0996 -.1072 .1910 .5669 .4103 .0873 68 SER 68 .4533 999.9900 -.7153 999.9900 .7576 .1652 .3268 .4987 .4270 .2642 69 LYS 69 -1.3827 1.2989 999.9900 .5131 .0525 .1990 -.0359 .6207 .3471 .2257 70 THR 70 -.4146 999.9900 -.8810 999.9900 .5490 -.2489 .2878 .4028 .3549 -.0112 71 VAL 71 1.0462 999.9900 .5873 999.9900 .3827 .6721 .2748 .4527 .3786 .5487 72 LYS 72 .2857 .8596 999.9900 1.3026 .1791 .7859 .6470 -.0930 .2153 .6405 73 ASP 73 .6201 -.2224 999.9900 999.9900 .0868 .1615 .5847 .5368 .5568 .3212 74 TYR 74 -.4151 -.0691 999.9900 999.9900 -.1498 -.2113 .3650 .5952 .4992 .0652 75 ARG 75 -1.8488 .1080 999.9900 .5548 .9385 .0615 -.4966 .5487 .1132 .0513 76 SER 76 .1787 999.9900 -.7153 999.9900 .3088 -.0759 -.5184 .0858 -.1659 -.1321 77 PRO 77 -1.6027 999.9900 999.9900 999.9900 -.8366 -1.2196 .0102 -.0051 .0013 -.6085 78 VAL 78 -4.3409 999.9900 -1.0788 999.9900 .2505 -1.7231 -.6817 -1.9072 -1.3966 -1.5516 79 SER 79 -3.7598 999.9900 -.0289 999.9900 -.0193 -1.2693 .2278 .0894 .1471 -.6981 80 ASN 80 -.4928 -.2320 999.9900 999.9900 .4840 -.0802 -.0196 .3894 .2190 .0258 81 LEU 81 -.9403 .5280 999.9900 999.9900 -1.0998 -.5040 -2.3915 .4231 -.7497 -.6961 82 ALA 82 -1.9992 999.9900 999.9900 999.9900 -1.1070 -1.5531 -1.3153 .5222 -.2434 -.9748 83 GLY 83 -.0858 999.9900 999.9900 999.9900 -.1733 -.1296 .6209 .4569 .5298 .2047 84 ALA 84 -.2598 999.9900 999.9900 999.9900 -.8374 -.5486 .0165 .6068 .3609 -.1185 85 VAL 85 -.3682 999.9900 .6672 999.9900 .6734 .3241 -.1688 .6155 .2887 .2838 86 THR 86 .2328 999.9900 .6346 999.9900 .7766 .5480 .0254 .2593 .1619 .3858 87 THR 87 .2184 999.9900 .6346 999.9900 .8957 .5829 .2011 .6541 .4654 .5208 88 MET 88 -.2651 1.0862 999.9900 .9587 -.3043 .3689 .4092 .5291 .4791 .4023 89 HIS 89 -.4125 .3722 999.9900 999.9900 -.3908 -.1437 -.5456 .5865 .1148 -.0780 90 VAL 90 .4077 999.9900 .9747 999.9900 .5521 .6448 -1.7957 .4252 -.5002 .1128 91 ILE 91 .2768 -.4094 999.9900 999.9900 -1.0155 -.3827 -1.6615 .1373 -.6122 -.5345 92 ILE 92 -.9289 -.0414 999.9900 999.9900 .6382 -.1107 -.2611 .3116 .0730 -.0563 93 GLN 93 -.5047 .6816 999.9900 1.3059 .3348 .4544 -2.3267 .0850 -.9199 -.0707 94 ALA 94 -.6837 999.9900 999.9900 999.9900 .9520 .1342 .1045 .3419 .2430 .1787 95 PRO 95 .4049 999.9900 999.9900 999.9900 -.4005 .0022 .5140 .4843 .4966 .2507 96 VAL 96 -.2252 999.9900 -1.0788 999.9900 .1378 -.3887 -.0707 .5194 .2735 -.1435 97 THR 97 -2.8292 999.9900 .7650 999.9900 .7246 -.4465 -.1173 .4715 .2261 -.1971 98 GLU 98 -.9729 -.3559 999.9900 -1.0323 .4526 -.4771 -.1695 .4453 .1891 -.2721 99 LYS 99 -.3414 -.2178 999.9900 .6177 -1.0384 -.0724 .1410 .5082 .3552 .0410 100 GLU 100 -1.2742 1.2631 999.9900 .3501 -.4821 -.0358 .5589 .2249 .3641 .1068 101 LYS 101 999.9900 -.2178 999.9900 -.4035 999.9900 -.3416 -.1140 -.9586 -.5966 -.4195 Means: -.4394 -.0112 -.0290 .2243 -.0544 -.1245 -.1099 .3280 .1449 -.0359 2.00 refined_4