1 GLU 1 999.9900 -2.8418 999.9900 -1.0323 .7127 -1.0538 .3962 .3162 .3525 -.4898 2 ALA 2 -1.4845 999.9900 999.9900 999.9900 -1.1070 -1.2958 -.0392 .4080 .2217 -.5557 3 GLU 3 -2.1524 1.1195 999.9900 1.1588 -.7952 -.1673 -.4662 .4833 .0877 -.1087 4 VAL 4 -.2674 999.9900 -.5532 999.9900 -.2503 -.3569 -3.0834 .3773 -1.0647 -.7554 5 HIS 5 -1.4902 .2436 999.9900 999.9900 -.6493 -.6320 .1357 .0605 .0918 -.3400 6 ASN 6 -.9968 -2.7010 999.9900 999.9900 -.8850 -1.5276 -.1143 .1531 .0417 -.9088 7 GLN 7 -.4306 -.9251 999.9900 1.3059 -2.2865 -.5841 -1.4873 -.1811 -.7253 -.6674 8 LEU 8 -.0766 -1.6805 999.9900 999.9900 .5787 -.3928 -.0165 .6163 .3526 -.1157 9 GLU 9 -.5440 .6231 999.9900 -1.0323 -.1867 -.2850 -1.4750 .4947 -.3260 -.3534 10 ILE 10 .2593 .2838 999.9900 999.9900 -.7199 -.0590 -1.0884 .5829 -.1135 -.1365 11 LYS 11 -.2345 .0381 999.9900 .3240 -1.0384 -.1173 -.8442 .4055 -.1152 -.1465 12 PHE 12 -.0803 .8396 999.9900 999.9900 .3416 .3669 -.3433 .6354 .2277 .2786 13 ARG 13 -.6502 .7037 999.9900 1.2696 -.3418 .4502 -.0034 .5387 .3128 .3980 14 LEU 14 -.9403 -2.1315 999.9900 999.9900 .3648 -.9023 .2272 .5553 .4186 -.3849 15 THR 15 .4802 999.9900 -.8810 999.9900 .2932 -.0359 .2307 .4471 .3570 .1140 16 ASP 16 .0771 -1.2611 999.9900 999.9900 .6587 -.1751 .4441 .5918 .5303 .1021 17 GLY 17 .7683 999.9900 999.9900 999.9900 .5069 .6376 -.1284 .6603 .3098 .4518 18 SER 18 -.6802 999.9900 .3727 999.9900 .6705 .1210 .1479 .0310 .0797 .1084 19 ASP 19 -1.0188 -1.0518 999.9900 999.9900 .6026 -.4894 -.2400 .6104 .2561 -.2195 20 ILE 20 -.2252 .6227 999.9900 999.9900 .0546 .1507 .4840 .2908 .3713 .2454 21 GLY 21 -.5849 999.9900 999.9900 999.9900 .4303 -.0773 .5075 .4297 .4643 .1956 22 PRO 22 .6201 999.9900 999.9900 999.9900 .8563 .7382 .1300 .1816 .1601 .4470 23 LYS 23 -.2345 -2.1617 999.9900 .6506 -.1497 -.2489 -.3279 -.8490 -.6319 -.3460 24 ALA 24 -.8279 999.9900 999.9900 999.9900 .7458 -.0410 .2901 .5000 .4126 .1770 25 PHE 25 -.0017 -.4548 999.9900 999.9900 -2.2412 -.8992 .1550 -.6907 -.3383 -.6467 26 PRO 26 .4011 999.9900 999.9900 999.9900 .6931 .5471 -.1836 .3790 .1446 .3224 27 ASP 27 .2994 -.9533 999.9900 999.9900 -1.1781 -.6107 -.8242 .3332 -.1490 -.4646 28 ALA 28 -.6970 999.9900 999.9900 999.9900 .6550 -.0210 .5135 .6728 .6064 .2861 29 THR 29 -.2237 999.9900 .0483 999.9900 -.0562 -.0772 .2175 .5994 .4403 .1171 30 THR 30 -.3846 999.9900 .6346 999.9900 -.1184 .0439 .2847 .6822 .5166 .2197 31 VAL 31 -.2252 999.9900 .7395 999.9900 -.3121 .0674 .6474 .5400 .5848 .2779 32 SER 32 .7360 999.9900 .6576 999.9900 .8922 .7619 .3686 .6053 .5066 .6519 33 ALA 33 .8001 999.9900 999.9900 999.9900 .3365 .5683 .6326 .6936 .6682 .6157 34 LEU 34 .9913 .3419 999.9900 999.9900 .3346 .5559 .0650 .1429 .1105 .3752 35 LYS 35 .8536 .7114 999.9900 .5368 .2547 .5787 .1294 .6469 .4313 .5242 36 GLU 36 .6116 .0644 999.9900 -1.0323 -.3984 -.1887 .6116 .6753 .6488 .0887 37 THR 37 1.1372 999.9900 .7650 999.9900 .2932 .7318 .2393 .5241 .4054 .5918 38 VAL 38 .3707 999.9900 -1.0788 999.9900 .4426 -.0885 .2589 .3502 .3122 .0687 39 ILE 39 1.0115 -.0414 999.9900 999.9900 .7362 .5688 .4009 .6313 .5353 .5477 40 SER 40 .8760 999.9900 -.7153 999.9900 .7576 .3061 .6198 .6962 .6644 .4468 41 GLU 41 .8733 .6194 999.9900 -1.0323 .4526 .2282 .2956 .5677 .4543 .2960 42 TRP 42 -.4879 -.1373 999.9900 999.9900 -1.6678 -.7643 .5015 .3647 .4217 -.2854 43 PRO 43 .3725 999.9900 999.9900 999.9900 .1827 .2776 .6899 .5170 .5890 .4405 44 ARG 44 .2784 -1.6149 999.9900 .1593 .4407 -.1154 .1458 .2431 .2026 -.0269 45 GLU 45 .3258 .7809 999.9900 -1.0323 .1264 .0502 .4936 .2900 .3748 .1640 46 LYS 46 -.2625 -.2178 999.9900 .4411 -1.4057 -.2007 .4772 .5803 .5374 .0077 47 GLU 47 -.6811 -.2670 999.9900 -1.0323 -.7952 -.6939 -.4918 .4924 .0823 -.4625 48 ASN 48 -1.1452 -2.3357 999.9900 999.9900 -2.3288 -1.9366 -.8788 -.6392 -.7390 -1.4655 49 GLY 49 -3.4864 999.9900 999.9900 999.9900 -2.9933 -3.2398 .0798 -.2032 -.0774 -1.6508 50 PRO 50 -3.5209 999.9900 999.9900 999.9900 -.8366 -2.1787 -.1214 .4884 .2343 -.9976 51 LYS 51 -2.4227 .8596 999.9900 .8416 .8827 .2005 .3252 .5557 .4597 .2691 52 THR 52 -.1311 999.9900 .0483 999.9900 .3342 .0838 .4514 .6379 .5602 .2681 53 VAL 53 -.6460 999.9900 -1.0788 999.9900 .5258 -.3996 .2849 .3483 .3219 -.1131 54 LYS 54 .0419 .7020 999.9900 1.3578 -1.2036 .4512 .5869 .5689 .5764 .4874 55 GLU 55 -.1289 .4305 999.9900 -1.0323 .0814 -.1623 .0450 .6732 .4114 .0115 56 VAL 56 -.1817 999.9900 .4980 999.9900 -.5257 -.0698 .4850 .6253 .5668 .1802 57 LYS 57 -.2512 1.1188 999.9900 -.4035 -.5755 -.1030 .3528 .5485 .4670 .0552 58 LEU 58 -.2443 -3.3760 999.9900 999.9900 -.2242 -1.2815 -.1529 -.0371 -.0854 -.8069 59 ILE 59 .3059 -.0236 999.9900 999.9900 -.3033 -.0070 .1222 .6121 .4080 .1427 60 SER 60 -.4057 999.9900 .3727 999.9900 .8922 .2864 .2699 .4070 .3499 .3072 61 ALA 61 -1.7252 999.9900 999.9900 999.9900 .8416 -.4418 .4579 .5569 .5157 .0328 62 GLY 62 .8874 999.9900 999.9900 999.9900 .3016 .5945 .4333 .6879 .5747 .5775 63 LYS 63 -.2799 .7114 999.9900 .4778 .6340 .4042 .1836 .4275 .3259 .3760 64 VAL 64 -.2674 999.9900 .3968 999.9900 .0545 .0613 .0758 .6355 .4023 .1791 65 LEU 65 -.4065 -3.3760 999.9900 999.9900 -1.3910 -1.7245 -1.9500 -.9010 -1.3381 -1.6049 66 GLU 66 -.2789 1.0525 999.9900 1.1588 .0339 .4916 -.2123 .0981 -.0312 .3087 67 ASN 67 .6639 -.2320 999.9900 999.9900 .4840 .3053 .2607 .4822 .3899 .3318 68 SER 68 .4533 999.9900 -.0289 999.9900 .9098 .4448 .1158 .4401 .3049 .3780 69 LYS 69 -.9723 .9683 999.9900 .8416 -1.4057 .0547 -.4585 .6331 .1782 .0640 70 THR 70 -.4146 999.9900 .4804 999.9900 .6112 .2256 -.4383 .3556 .0248 .1188 71 VAL 71 .5660 999.9900 .5873 999.9900 -.1923 .3203 -.1489 .1791 .0424 .1982 72 LYS 72 1.0429 -2.4344 999.9900 -.4035 .5850 -.3227 .4734 .4863 .4809 -.0934 73 ASP 73 .6201 -.7325 999.9900 999.9900 .5431 .1436 .0270 .5633 .3398 .2042 74 TYR 74 -.5975 .2884 999.9900 999.9900 .7784 .1564 .2987 -.1187 .0552 .1299 75 ARG 75 -1.1554 -.0184 999.9900 .7862 -2.3710 -.3945 -.4053 -.1388 -.2498 -.3595 76 SER 76 -.4495 999.9900 -.7153 999.9900 .5215 -.2145 -.4101 .1333 -.0931 -.1840 77 PRO 77 -.9386 999.9900 999.9900 999.9900 .4949 -.2218 .1691 .5007 .3626 .0565 78 VAL 78 -1.4563 999.9900 -1.0788 999.9900 .8960 -.5463 .5251 .5152 .5193 -.1197 79 SER 79 -1.5540 999.9900 -.0289 999.9900 .4364 -.3822 -.0664 .4093 .2111 -.1607 80 ASN 80 -1.3289 .2165 999.9900 999.9900 .4442 -.2227 .3811 .6586 .5430 .0743 81 LEU 81 -2.5767 -1.5832 999.9900 999.9900 .6486 -1.1704 -1.3238 .4210 -.3060 -.8828 82 ALA 82 -2.0449 999.9900 999.9900 999.9900 .6708 -.6871 -.5249 .5986 .1305 -.3251 83 GLY 83 -1.9441 999.9900 999.9900 999.9900 -.2551 -1.0996 -.0952 .6023 .2923 -.4230 84 ALA 84 -1.1160 999.9900 999.9900 999.9900 .4999 -.3080 -.0410 .4523 .2468 -.0512 85 VAL 85 -.1473 999.9900 .8055 999.9900 -.6089 .0164 -.3819 .4348 .0945 .0204 86 THR 86 .0164 999.9900 .0483 999.9900 .9813 .3486 -.7926 .4938 -.0422 .1494 87 THR 87 .1937 999.9900 .0483 999.9900 .7246 .3222 -.3875 .4962 .1280 .2151 88 MET 88 -.2651 1.0862 999.9900 .9587 -.8385 .2353 -.5291 .5505 .1007 .1604 89 HIS 89 -.2950 .6809 999.9900 999.9900 .1122 .1660 -1.2159 .6201 -.1449 -.0195 90 VAL 90 -.0288 999.9900 .6672 999.9900 -.2503 .1294 -2.8659 .2950 -1.0220 -.4366 91 ILE 91 -.0022 -.0177 999.9900 999.9900 -.3927 -.1376 -1.7344 .3110 -.5413 -.3672 92 ILE 92 -.9289 -.0414 999.9900 999.9900 -2.1444 -1.0382 -1.6229 .6582 -.2923 -.8159 93 GLN 93 -.5591 .4956 999.9900 1.3059 .6605 .4757 -2.4190 .2275 -.8752 -.0481 94 ALA 94 -.3857 999.9900 999.9900 999.9900 -.2694 -.3276 -.2313 .5119 .2022 -.0936 95 PRO 95 .1313 999.9900 999.9900 999.9900 .7618 .4466 .3930 .4590 .4315 .4363 96 VAL 96 -2.9581 999.9900 -1.0788 999.9900 -2.9040 -2.3136 .0899 .4144 .2792 -1.2873 97 THR 97 -2.8292 999.9900 -.8810 999.9900 .1586 -1.1839 .0427 .1008 .0766 -.6816 98 GLU 98 -3.2255 -.2267 999.9900 1.1588 -.6780 -.7429 .1575 -.6497 -.3133 -.5773 99 LYS 99 -2.5748 .8340 999.9900 -.4035 .2547 -.4586 .1619 .4948 .3561 -.2338 100 GLU 100 -1.9801 .6194 999.9900 .3501 .6899 -.0802 -.0238 .5497 .3107 .0342 101 LYS 101 999.9900 1.1488 999.9900 .5131 999.9900 .7250 .2259 .5112 .3889 .5824 Means: -.4754 -.2661 -.0351 .3216 -.0841 -.1751 -.1267 .3812 .1688 -.0582 2.00 refined_2