1 GLU 1 999.9900 1.1195 999.9900 -1.0323 .3223 .1365 -.1165 .6321 .2918 .1850 2 ALA 2 -2.0946 999.9900 999.9900 999.9900 -1.6579 -1.8762 -.0935 .3498 .1651 -.8740 3 GLU 3 -1.3743 .8034 999.9900 -1.0323 -1.0906 -.6734 -.5320 .3384 -.0243 -.4812 4 VAL 4 -3.4930 999.9900 -1.0788 999.9900 -.8010 -1.7909 .0910 -.4630 -.2321 -1.1489 5 HIS 5 -.5879 -.5551 999.9900 999.9900 -.6493 -.5975 .6462 .4607 .5380 -.1371 6 ASN 6 -2.8943 .3778 999.9900 999.9900 .7518 -.5882 .4345 .3766 .4007 -.1907 7 GLN 7 -1.8275 -.6855 999.9900 1.3059 -2.2865 -.8734 .2171 -.1711 -.0094 -.5746 8 LEU 8 -.0411 -2.3037 999.9900 999.9900 .5293 -.6052 .2695 .4986 .4032 -.2095 9 GLU 9 -.4325 -.2670 999.9900 -1.0323 .4526 -.3198 -.2197 -.0892 -.1436 -.2647 10 ILE 10 -.1366 .2838 999.9900 999.9900 -1.0155 -.2895 .3199 .4943 .4216 -.0108 11 LYS 11 -.2799 -2.1617 999.9900 .7184 -.4892 -.2988 -.7382 -.0200 -.3193 -.3217 12 PHE 12 -.0400 .8396 999.9900 999.9900 -.3041 .1652 .2693 .5241 .4179 .2578 13 ARG 13 -.4343 .5490 999.9900 .5548 -.8847 .0679 -.4784 .3566 .0087 .0311 14 LEU 14 -.9795 -2.1315 999.9900 999.9900 -.1229 -1.0780 .2389 .6331 .4689 -.4724 15 THR 15 1.2375 999.9900 -.8810 999.9900 .4476 .2680 .5257 .0751 .2628 .2810 16 ASP 16 -.2770 -.9304 999.9900 999.9900 .2628 -.3149 .1465 .4231 .3078 -.0750 17 GLY 17 1.1139 999.9900 999.9900 999.9900 -1.0172 .0484 .1302 .7031 .4485 .2325 18 SER 18 .2908 999.9900 -.7153 999.9900 .5740 .0498 -.5651 .4647 .0356 .0098 19 ASP 19 -.9091 -2.0928 999.9900 999.9900 -.1266 -1.0428 -1.1770 .5463 -.1717 -.7518 20 ILE 20 .2593 .6227 999.9900 999.9900 -.1449 .2457 .2818 .2458 .2608 .2530 21 GLY 21 -.5849 999.9900 999.9900 999.9900 -.2133 -.3991 .6300 .5503 .5857 .0955 22 PRO 22 .6201 999.9900 999.9900 999.9900 .5793 .5997 -.3669 .0710 -.1114 .2259 23 LYS 23 -.3223 .8340 999.9900 .6315 .7460 .5042 -.3476 .0490 -.1163 .3175 24 ALA 24 -.8279 999.9900 999.9900 999.9900 .8018 -.0131 -.0013 .6540 .3810 .1567 25 PHE 25 .1097 -.4798 999.9900 999.9900 -.7419 -.3707 .1551 -.2052 -.0551 -.2324 26 PRO 26 .5449 999.9900 999.9900 999.9900 .8563 .7006 .4049 .6174 .5289 .6059 27 ASP 27 .2994 -2.0928 999.9900 999.9900 .2628 -.5102 .4732 .6167 .5569 -.0881 28 ALA 28 -.6970 999.9900 999.9900 999.9900 .7881 .0455 .4115 .6608 .5570 .2909 29 THR 29 .0286 999.9900 .4804 999.9900 -.1184 .1302 -.1484 .5781 .2754 .1641 30 THR 30 -.2569 999.9900 -.8810 999.9900 .7766 -.1204 .2076 .5001 .3782 .0693 31 VAL 31 -.2252 999.9900 .6672 999.9900 -.3781 .0213 .6687 .5075 .5747 .2480 32 SER 32 .7360 999.9900 -.7153 999.9900 .8922 .3043 .2450 .5511 .4236 .3418 33 ALA 33 -.2252 999.9900 999.9900 999.9900 -.7624 -.4938 .6911 .6566 .6710 .0900 34 LEU 34 .9913 .3419 999.9900 999.9900 -.8739 .1531 -.0085 -.0899 -.0560 .0722 35 LYS 35 .6780 -1.6955 999.9900 .3240 -.4103 -.1560 -.4111 .0224 -.1582 -.1669 36 GLU 36 .6116 .6194 999.9900 -1.0323 -.9305 -.1830 .3813 .6566 .5419 .0510 37 THR 37 .7219 999.9900 .2916 999.9900 -.0562 .3191 .2030 .6209 .4467 .3562 38 VAL 38 1.0462 999.9900 .3968 999.9900 .6734 .7054 .4111 .6201 .5330 .6295 39 ILE 39 .4667 .2838 999.9900 999.9900 .3195 .3567 .1297 .5884 .3972 .3576 40 SER 40 .8760 999.9900 1.2119 999.9900 -1.9795 .0361 .4455 .5404 .5009 .2188 41 GLU 41 -.6559 -.6497 999.9900 -1.0323 -.4821 -.7050 .3498 .5430 .4625 -.3212 42 TRP 42 -.1038 .1308 999.9900 999.9900 -.9146 -.2959 .5527 .6575 .6138 .0645 43 PRO 43 -.9386 999.9900 999.9900 999.9900 .6188 -.1599 -.3792 .5381 .1559 -.0402 44 ARG 44 .2784 .8164 999.9900 .6901 .4407 .5831 .6461 .1878 .3788 .5356 45 GLU 45 -.5936 1.1195 999.9900 -1.0323 -.1867 -.1733 .3445 .4680 .4165 .0199 46 LYS 46 -.2075 -.3555 999.9900 .3240 -.8987 -.1627 .0822 -.1500 -.0533 -.1259 47 GLU 47 -1.2516 .3642 999.9900 -1.0323 -1.5390 -.8647 .4769 .4356 .4528 -.4244 48 ASN 48 -.5668 1.0524 999.9900 999.9900 -.8850 -.1331 -.4239 -.3017 -.3527 -.2250 49 GLY 49 -3.4864 999.9900 999.9900 999.9900 -.3452 -1.9158 .5034 -1.6940 -.7174 -1.2555 50 PRO 50 -2.8996 999.9900 999.9900 999.9900 .7618 -1.0689 -.3272 .5309 .1734 -.4835 51 LYS 51 -3.5196 .8340 999.9900 .6906 -2.6618 -.7932 -.3894 .5097 .1351 -.5494 52 THR 52 -.7170 999.9900 -.8810 999.9900 -2.7258 -1.4413 -.1787 -.3410 -.2734 -.9687 53 VAL 53 .5646 999.9900 -.5532 999.9900 -2.9040 -.9642 .0378 -.8695 -.4915 -.7449 54 LYS 54 .6780 .8340 999.9900 1.5164 -1.2036 .6683 .4687 .2879 .3632 .5854 55 GLU 55 -1.6450 -.3402 999.9900 1.1588 -.3984 -.3062 .1961 -.1812 -.0240 -.2016 56 VAL 56 .3372 999.9900 -1.0788 999.9900 -1.0415 -.5944 .3440 .3466 .3455 -.2185 57 LYS 57 -.3286 -1.9682 999.9900 .1140 -.2082 -.4554 .3634 .6420 .5259 -.1816 58 LEU 58 -.1775 -2.1315 999.9900 999.9900 .7753 -.5113 -.3320 .2704 .0194 -.3191 59 ILE 59 .3543 -2.2551 999.9900 999.9900 .4912 -.4699 -.6605 .5713 .0580 -.2998 60 SER 60 -.4057 999.9900 .6576 999.9900 .7151 .3223 .2608 .4778 .3874 .3411 61 ALA 61 -3.4646 999.9900 999.9900 999.9900 .1657 -1.6495 .3859 .3044 .3384 -.6522 62 GLY 62 .8709 999.9900 999.9900 999.9900 .8897 .8803 .2695 .6513 .4816 .6704 63 LYS 63 -.2512 1.1776 999.9900 -.0397 .5850 .2864 -.9721 .6287 -.0383 .1555 64 VAL 64 -.3818 999.9900 -.2457 999.9900 .8778 .0834 -.5374 .6178 .1365 .0661 65 LEU 65 -.5868 -1.6805 999.9900 999.9900 .2713 -.6653 -.7414 .4142 -.0673 -.4646 66 GLU 66 -.5578 .8332 999.9900 -1.0323 -1.0906 -.4619 -.1674 .4876 .2147 -.2545 67 ASN 67 .1528 -2.0766 999.9900 999.9900 .4840 -.4799 .2276 .1244 .1674 -.2176 68 SER 68 .1093 999.9900 -.0289 999.9900 .3088 .1297 .3733 .6355 .5263 .2796 69 LYS 69 -.8010 1.1634 999.9900 .6133 -.2707 .2637 .4080 .3774 .3902 .3005 70 THR 70 -.6608 999.9900 .4804 999.9900 .1092 -.0237 .4663 .6209 .5564 .2032 71 VAL 71 .5660 999.9900 .4980 999.9900 .2505 .4382 .3027 .6090 .4814 .4452 72 LYS 72 .7090 1.2989 999.9900 .1140 .6805 .5833 .6069 .4645 .5238 .5697 73 ASP 73 1.1285 -.9533 999.9900 999.9900 .4469 .2074 .5060 .6480 .5889 .3552 74 TYR 74 -.4658 .8376 999.9900 999.9900 .5127 .2948 .4321 .5828 .5200 .3799 75 ARG 75 -.9010 -.8531 999.9900 1.0856 -.8847 -.0935 -.5582 .6234 .1311 -.0575 76 SER 76 -.1309 999.9900 -.0289 999.9900 .5215 .1206 -.2494 .2074 .0171 .0639 77 PRO 77 .0003 999.9900 999.9900 999.9900 .2989 .1496 -.8132 .5345 -.0271 .0051 78 VAL 78 -2.4231 999.9900 .4980 999.9900 -.0858 -.6703 -1.5513 .3552 -.4392 -.6414 79 SER 79 -1.6828 999.9900 -.7153 999.9900 -1.1621 -1.1867 -.0505 .2602 .1308 -.6701 80 ASN 80 -.6487 -.0024 999.9900 999.9900 .8607 .0699 .0489 .6117 .3772 .1741 81 LEU 81 -3.7702 .8847 999.9900 999.9900 -.9806 -1.2887 -1.6559 .1181 -.6211 -1.0808 82 ALA 82 -3.4646 999.9900 999.9900 999.9900 -3.1661 -3.3154 .0949 .0313 .0578 -1.6261 83 GLY 83 -.6631 999.9900 999.9900 999.9900 -1.3818 -1.0224 .3768 -.0052 .1646 -.4183 84 ALA 84 -.7739 999.9900 999.9900 999.9900 -.7624 -.7682 -.1020 .2207 .0863 -.3544 85 VAL 85 -.2674 999.9900 -.5532 999.9900 .7394 -.0270 -.4099 .4290 .0794 -.0124 86 THR 86 -.4672 999.9900 -.2947 999.9900 .5490 -.0709 -1.0497 .5089 -.1405 -.1507 87 THR 87 .1937 999.9900 .4804 999.9900 .6695 .4479 -.5291 .4651 .0509 .2559 88 MET 88 -.1902 .0095 999.9900 .9587 .5203 .3246 .0000 .5241 .3058 .3037 89 HIS 89 -.5132 .8055 999.9900 999.9900 .4328 .2417 -1.3691 .5559 -.2462 -.0176 90 VAL 90 .1037 999.9900 .3968 999.9900 .6025 .3676 -1.1605 .5005 -.1916 .0886 91 ILE 91 -.3198 -.3653 999.9900 999.9900 .4089 -.0921 -1.9806 .3638 -.6130 -.3786 92 ILE 92 -.0022 -.0177 999.9900 999.9900 .3195 .0999 -1.5034 .5110 -.3283 -.1386 93 GLN 93 -.3964 .7444 999.9900 3.6599 .6605 1.1671 -.8245 .2481 -.1988 .6820 94 ALA 94 -.3857 999.9900 999.9900 999.9900 .6550 .1347 .5118 .6476 .5910 .3572 95 PRO 95 .1313 999.9900 999.9900 999.9900 .4496 .2905 .5962 .5885 .5917 .4414 96 VAL 96 -2.9581 999.9900 -1.0788 999.9900 .7394 -1.0991 .0944 .3084 .2193 -.5789 97 THR 97 -3.2663 999.9900 .7650 999.9900 -.7236 -1.0750 -.0817 -.4787 -.3133 -.7571 98 GLU 98 -.4382 -.2011 999.9900 -1.0323 -1.8950 -.8917 .5583 -.0275 .2166 -.5060 99 LYS 99 -3.5196 1.2989 999.9900 .9587 -2.0338 -.4674 .4599 -2.2206 -1.1038 -.5854 100 GLU 100 -2.8104 -.5578 999.9900 -1.0323 .2101 -1.0476 .5774 .2619 .3933 -.5585 101 LYS 101 999.9900 1.1776 999.9900 .9587 999.9900 1.0317 .3086 -.2894 -.0331 .6228 Means: -.5737 -.1408 -.1076 .3470 -.1983 -.2215 -.0346 .3138 .1681 -.0832 2.00 refined_13